diff --git "a/benchmarks/mad-test-mptrj-settings.xyz" "b/benchmarks/mad-test-mptrj-settings.xyz" --- "a/benchmarks/mad-test-mptrj-settings.xyz" +++ "b/benchmarks/mad-test-mptrj-settings.xyz" @@ -1,54392 +1,14436 @@ -17 -Lattice="28.94633651 0.0 0.0 0.0 30.56897132 0.0 0.0 0.0 29.89174476" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-88.52043811 stress="3.87068311913293e-05 -3.2836579511271825e-06 6.785094638674683e-06 -3.2836579511271825e-06 5.4455113666829014e-05 1.6873451808640948e-05 6.785094638674683e-06 1.6873451808640948e-05 4.397004617682161e-05" free_energy=-88.52043811 dataset=MAD pbc="T T T" -C 13.95988747 13.58879914 16.76739579 0.00855078 0.05821125 -0.11469502 -C 14.73049077 17.36998159 13.22982498 -0.09518154 -0.01662213 0.06410301 -C 15.81783616 13.77202069 14.77746468 -0.10419176 0.02781258 0.02770622 -H 12.95690733 13.84157672 17.12933132 0.01537170 -0.01986794 -0.00605041 -H 14.09573032 12.49999994 16.72529955 -0.00968571 0.02351240 0.01000899 -H 14.30465831 18.06897138 12.50000009 0.00901860 -0.00319165 0.00347427 -H 14.72474665 14.06840399 17.39174467 -0.03968098 -0.01567707 0.00376440 -H 15.19026193 16.51568797 12.71830190 -0.00424857 0.03949591 -0.01287089 -H 15.44979044 17.87727642 13.88187453 -0.00644826 0.00257859 -0.01856433 -H 15.87586575 12.68043880 14.66946102 0.00994905 0.01802777 0.01367031 -H 16.10559169 14.25822752 13.83732417 0.00383998 -0.05063467 0.01838294 -H 16.44633639 14.13217759 15.60237281 0.00046665 -0.00628358 -0.04032341 -N 14.13286528 15.84920981 15.39421119 -0.08855289 -0.08669908 -0.18686977 -O 12.50000012 15.97738856 13.37315260 0.29698415 0.25954537 0.31658247 -O 12.82680281 17.93222536 14.94115845 0.19860242 -0.45001871 -0.26473786 -S 13.36710790 16.77451117 14.24573359 -0.30348694 0.09463281 0.05578198 -S 14.08684524 14.25896454 15.09272963 0.10869332 0.12517815 0.13063708 +12 +Lattice="5.25908072 0.10904284 0.0 2.54886769 3.78807055 0.0 0.0 0.0 29.433236665269813" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-84.13694244 dataset=Alexandria index=0 pbc="T T T" +P 3.87619997 2.29311617 16.93323667 2.43600000 -0.02000000 0.00237545 0.00185992 0.00061021 +P 1.28283130 0.59721431 12.50003906 2.43600000 -0.02000000 -0.00237545 -0.00185992 -0.00061021 +P 3.91234212 0.65170871 12.50000000 2.43600000 -0.02000000 -0.00237545 -0.00185992 -0.00061021 +P 6.50571184 2.34761552 16.93319333 2.43600000 -0.02000000 0.00237545 0.00185992 0.00061021 +P 2.53915748 3.31193401 14.71663388 2.43300000 -0.03200000 0.00000000 -0.00000000 0.00000000 +P 5.16869787 3.36645670 14.71660706 2.43300000 -0.03200000 0.00000000 -0.00000000 0.00000000 +Fe 2.60133166 0.42985942 16.83103883 13.02000000 1.12600000 0.00113152 -0.00321425 -0.00224762 +Fe 2.55771114 2.46046709 12.60219648 13.02000000 1.12600000 -0.00113152 0.00321425 0.00224762 +Fe 5.18721354 2.51497016 12.60210417 13.02000000 1.12600000 -0.00113152 0.00321425 0.00224762 +Fe 5.23083869 0.48435751 16.83110626 13.02000000 1.12600000 0.00113152 -0.00321425 -0.00224762 +Fe 1.26472363 1.41789810 14.71664748 13.14500000 0.47600000 0.00000000 -0.00000000 0.00000000 +Fe 3.89426409 1.47242307 14.71657228 13.14500000 0.47600000 0.00000000 0.00000000 0.00000000 +9 +Lattice="3.72118202 -0.0 0.0 -1.86059092 10.4832551 0.0 0.0 0.0 29.057651252725563" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-35.43967866 dataset=Alexandria index=1 pbc="T T T" +Li 1.86059105 0.00000000 14.52882553 2.19600000 0.01800000 -0.00000000 0.00000000 -0.00000000 +Tm 0.00000001 3.18036978 15.00979949 8.07800000 0.14000000 0.00000000 0.00035377 -0.00167843 +Tm 1.86059113 7.30288553 14.04785158 8.07800000 0.14000000 -0.00000000 -0.00035377 0.00167843 +Br 0.00000011 8.27788203 15.95356068 4.89600000 0.00000000 0.00000000 0.00068252 -0.00037640 +Br 1.86059099 2.20537286 13.10409019 4.89600000 0.00000000 -0.00000000 -0.00068252 0.00037640 +Br 0.00000005 5.40113992 12.97244851 4.90000000 0.00100000 0.00000000 0.00011173 0.00204074 +Br 1.86059102 5.08211518 16.08520274 4.90000000 0.00100000 -0.00000000 -0.00011173 -0.00204074 +Br 1.86059106 1.62824870 16.55765125 4.89100000 -0.00100000 0.00000000 0.00376057 0.00220145 +Br 0.00000004 8.85500619 12.50000000 4.89100000 -0.00100000 -0.00000000 -0.00376057 -0.00220145 +9 +Lattice="6.7753443 -4e-08 0.0 -3.38767143 5.86761956 0.0 0.0 0.0 28.419749300563733" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-43.38048726 dataset=Alexandria index=2 pbc="T T T" +La 0.00000051 3.91174638 14.20987437 8.56400000 0.00500000 -0.00000000 0.00000000 0.00000000 +La 3.38767236 1.95587314 14.20987437 8.56400000 0.00500000 -0.00000000 -0.00000000 0.00000000 +Er 0.00000000 0.00000000 14.20987437 8.16100000 0.00300000 -0.00000000 0.00000000 0.00000000 +Cl 1.29357012 5.86761953 15.91974930 5.13300000 0.00000000 0.00382151 -0.00000000 0.00066070 +Cl 1.04705160 1.81354595 15.91974930 5.13300000 0.00000000 -0.00191076 -0.00330953 0.00066070 +Cl -2.34062028 4.05407360 15.91974930 5.13300000 0.00000000 -0.00191076 0.00330953 0.00066070 +Cl 2.09410282 -0.00000001 12.50000000 5.13300000 0.00000000 -0.00382151 0.00000000 -0.00066070 +Cl 2.34062124 4.05407352 12.50000000 5.13300000 0.00000000 0.00191076 0.00330953 -0.00066070 +Cl 5.72829308 1.81354592 12.50000000 5.13300000 0.00000000 0.00191076 -0.00330953 -0.00066070 +8 +Lattice="14.92072773 -4.321e-05 0.0 0.0001354 3.80911384 0.0 0.0 0.0 27.999303490794752" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-38.76870413 dataset=Alexandria index=3 pbc="T T T" +Ce 0.00041157 2.38586828 14.26486896 9.21500000 -0.00000000 -0.00008107 -0.00006228 -0.00481495 +Ce 7.46070759 0.48128979 14.26486878 9.21500000 -0.00000000 -0.00008107 -0.00006228 -0.00481495 +S 0.00078567 0.48111553 12.50000000 3.72300000 0.00000000 -0.00002267 0.00045209 0.00134638 +S 7.46121694 2.38565073 12.50000018 3.72300000 0.00000000 -0.00002267 0.00045209 0.00134638 +Br 13.07426347 0.48182540 15.49836267 4.86600000 0.00000000 -0.00073807 -0.00018583 0.00168295 +Br 1.84649060 0.48171900 15.49930349 4.86600000 0.00000000 0.00084181 -0.00020398 0.00178562 +Br 5.61396775 2.38640385 15.49836303 4.86600000 0.00000000 -0.00073807 -0.00018583 0.00168295 +Br 9.30692232 2.38625431 15.49930331 4.86600000 0.00000000 0.00084181 -0.00020398 0.00178562 +24 +Lattice="9.66206228 -0.0 0.0 3.07e-06 9.63932664 0.0 0.0 0.0 29.586369044411857" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-47.80674269 dataset=Alexandria index=4 pbc="T T T" +Li 9.66123172 1.47481543 12.50334359 2.18300000 0.00000000 0.00224136 -0.00239494 -0.00224856 +Li 0.00079615 8.16453357 12.50338452 2.18300000 0.00000000 -0.00224136 0.00239494 -0.00224856 +Li 7.22727534 7.27690427 13.66291422 2.28500000 -0.00000000 0.00105312 -0.00230733 0.00110932 +Li 2.43476373 2.36237600 13.66287093 2.28500000 -0.00000000 -0.00105312 0.00230733 0.00110932 +Li 4.83021576 3.34488153 12.50335926 2.18300000 -0.00000000 0.00228769 0.00241270 -0.00221548 +Li 4.83190302 6.29453601 12.50334202 2.18300000 -0.00000000 -0.00228769 -0.00241270 -0.00221548 +Li 2.39620755 7.18212627 13.66293811 2.28500000 -0.00000000 0.00112843 0.00217412 0.00102561 +Li 7.26581287 2.45723739 13.66292440 2.28500000 -0.00000000 -0.00112843 -0.00217412 0.00102561 +Li 3.35343694 9.58908338 12.50000764 2.18300000 -0.00000000 0.00437189 -0.00172983 -0.00070055 +Li 6.30865652 0.05023660 12.50000470 2.18300000 -0.00000000 -0.00437189 0.00172983 -0.00070055 +Li 1.47762534 4.76938797 12.50000000 2.18300000 0.00000000 -0.00438794 -0.00168538 -0.00069183 +Li 8.18442436 4.86991082 12.50000548 2.18300000 0.00000000 0.00438794 0.00168538 -0.00069183 +Tl 7.25610946 2.45475516 17.08635318 11.15500000 0.00000000 0.00419026 0.00300139 0.00441161 +Tl 2.40596430 7.18452820 17.08630813 11.15500000 0.00000000 -0.00419026 -0.00300139 0.00441161 +Tl 6.47796251 4.85471856 14.90169937 11.23600000 -0.00000000 -0.00109370 -0.00160544 -0.00056064 +Tl 3.18408429 4.78459015 14.90167019 11.23600000 -0.00000000 0.00109370 0.00160544 -0.00056064 +Tl 2.42508544 2.36485283 17.08632478 11.15500000 -0.00000000 0.00418905 -0.00301726 0.00436711 +Tl 7.23696619 7.27441521 17.08636904 11.15500000 -0.00000000 -0.00418905 0.00301726 0.00436711 +Tl 1.64693385 9.60424903 14.90166431 11.23600000 0.00000000 -0.00109313 0.00165085 -0.00049880 +Tl 8.01513286 0.03505544 14.90167900 11.23600000 0.00000000 0.00109313 -0.00165085 -0.00049880 +Tl 9.63628219 6.46486831 14.90596254 11.23600000 -0.00000000 -0.00095950 -0.00250358 -0.00199088 +Tl 0.02576219 3.17442951 14.90596117 11.23600000 -0.00000000 0.00095950 0.00250358 -0.00199088 +Tl 4.85678154 1.64521820 14.90590515 11.23600000 0.00000000 0.00095067 -0.00248920 -0.00200692 +Tl 4.80527337 7.99411384 14.90601347 11.23600000 0.00000000 -0.00095067 0.00248920 -0.00200692 +4 +Lattice="4.24471027 3e-08 0.0 -5e-08 4.24052147 0.0 0.0 0.0 28.289419403937295" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-15.85092487 dataset=Alexandria index=5 pbc="T T T" +Al 2.12235514 3.05113303 14.14146168 0.71000000 0.00000000 0.00000000 -0.00261751 0.00286330 +In 4.24471022 0.94368691 14.14776385 11.49000000 0.00000000 -0.00000000 0.00308095 -0.00466368 +As 2.12235512 0.89486772 15.78941940 2.74500000 0.00000000 -0.00000000 0.00082273 -0.00615513 +As 4.24471019 3.06876844 12.50000000 2.74500000 0.00000000 0.00000000 -0.00128617 0.00795551 +8 +Lattice="4.57939204 0.0 0.0 0.0 7.50135065 0.0 0.0 0.0 27.71498137276003" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-52.10267189 dataset=Alexandria index=6 pbc="T T T" +Nd 2.28969602 3.58264845 13.85749069 8.62800000 -0.00400000 0.00000000 0.00426640 0.00000000 +Nd 2.28969602 7.33332377 13.85749069 8.62800000 -0.00400000 0.00000000 0.00426640 0.00000000 +F 2.28952031 5.45873317 15.21498137 6.09600000 0.05200000 -0.00000000 0.00110787 0.00384533 +F 2.28987173 5.45873317 12.50000000 6.09600000 0.05200000 -0.00000000 0.00110787 -0.00384533 +F 2.28952031 1.70805784 12.50000000 6.09600000 0.05200000 -0.00000000 0.00110787 -0.00384533 +F 2.28987173 1.70805784 15.21498137 6.09600000 0.05200000 -0.00000000 0.00110787 0.00384533 +F 0.00000000 3.59336795 13.85749069 6.11400000 0.00400000 -0.00000000 -0.00648214 -0.00000000 +F 0.00000000 7.34404328 13.85749069 6.11400000 0.00400000 -0.00000000 -0.00648214 -0.00000000 +16 +Lattice="13.51474465 -0.00340878 0.0 0.00155102 5.76223685 0.0 0.0 0.0 28.32263328159585" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-72.77563078 dataset=Alexandria index=7 pbc="T T T" +La 4.80135593 0.38904386 13.63963628 8.51000000 -0.00000000 -0.00035180 0.00064867 -0.00099443 +La 8.71968698 0.38825049 13.63971909 8.51000000 -0.00000000 -0.00068941 0.00037787 -0.00115624 +La 11.55950309 3.26845709 13.63963591 8.51000000 -0.00000000 -0.00035180 0.00064867 -0.00099443 +La 1.96309017 3.27107423 13.63971909 8.51000000 -0.00000000 -0.00068941 0.00037787 -0.00115624 +Tl 9.09872075 3.27033249 15.82263328 11.19000000 0.00000000 -0.00106006 -0.00131956 -0.00424863 +Tl 4.42371076 3.27128900 15.82256439 11.19000000 0.00000000 0.00159576 -0.00102653 -0.00400443 +Tl 2.34057345 0.39091834 15.82263328 11.19000000 0.00000000 -0.00106006 -0.00131956 -0.00424863 +Tl 11.18030731 0.38846630 15.82256439 11.19000000 0.00000000 0.00159576 -0.00102653 -0.00400443 +Tl 0.00295151 0.39122733 13.19543078 11.22400000 -0.00000000 0.00050030 -0.00191242 0.00245401 +Tl 6.76110002 3.27064160 13.19543078 11.22400000 -0.00000000 0.00050030 -0.00191242 0.00245401 +F 10.14044397 4.70986608 12.50017040 6.08800000 0.00000000 0.00003565 0.00075248 0.00181690 +F 3.38290007 4.71128885 12.50000018 6.08800000 -0.00000000 -0.00045574 0.00254095 0.00196542 +F 3.38229478 1.83045273 12.50017077 6.08800000 0.00000000 0.00003565 0.00075248 0.00181690 +F 10.13949661 1.82846517 12.50000000 6.08800000 -0.00000000 -0.00045574 0.00254095 0.00196542 +F 0.00387615 3.27057187 14.91386970 6.08200000 -0.00000000 0.00042529 -0.00006146 0.00416741 +F 6.76047310 0.38774929 14.91386988 6.08200000 -0.00000000 0.00042529 -0.00006146 0.00416741 +8 +Lattice="3.26931068 -0.00780899 0.0 0.01490187 5.67429838 0.0 0.0 0.0 28.96261378826149" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-65.1007817 dataset=Alexandria index=8 pbc="T T T" +Nb 2.05585358 5.41668903 12.50000000 9.70500000 -0.00000000 0.00074230 0.00001617 0.00426042 +Nb 0.41880531 4.47890584 14.64257397 9.77300000 0.00000000 -0.00103335 -0.00081112 -0.00271549 +Nb 0.41374731 2.58344428 12.50000000 9.70500000 -0.00000000 0.00074230 0.00001617 0.00426042 +Nb 2.04600975 1.63785210 14.64257416 9.77300000 0.00000000 -0.00103335 -0.00081112 -0.00271549 +N 0.40887139 0.69419977 13.51097677 3.71200000 -0.00000000 0.00006287 0.00085892 0.00014458 +N 2.05097763 3.52744435 13.51097677 3.71200000 -0.00000000 0.00006287 0.00085892 0.00014458 +Cl 0.41361077 2.58730168 16.46261379 5.12700000 0.00000000 0.00022819 -0.00006397 -0.00168951 +Cl 2.05571705 5.42054632 16.46261379 5.12700000 0.00000000 0.00022819 -0.00006397 -0.00168951 +12 +Lattice="3.99785075 -2e-08 0.0 4e-07 9.79934413 0.0 0.0 0.0 29.263865816480735" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-42.04868929 dataset=Alexandria index=9 pbc="T T T" +Li 1.98299828 0.64158255 16.34470124 2.22500000 -0.00000000 0.00204635 0.00171593 -0.00191496 +Li 2.01485260 5.54125501 12.91916477 2.22500000 -0.00000000 -0.00204635 0.00171593 0.00191496 +Li 2.01485256 5.54125491 16.34470124 2.22500000 -0.00000000 -0.00204635 0.00171593 -0.00191496 +Li 1.98299832 0.64158255 12.91916477 2.22500000 -0.00000000 0.00204635 0.00171593 0.00191496 +Cu 0.04614318 3.67880137 14.63193300 15.36800000 0.06600000 -0.02324066 -0.00428811 -0.00000000 +Cu 3.95170835 8.57847381 14.63193300 15.36800000 0.06600000 0.02324066 -0.00428811 -0.00000000 +Cl 0.01613275 4.46840469 16.76386582 5.15100000 0.00200000 -0.00116737 0.00077925 0.00150430 +Cl 3.98171849 9.36807664 12.50000000 5.15100000 0.00200000 0.00116737 0.00077925 -0.00150430 +Cl 3.98171853 9.36807664 16.76386582 5.15100000 0.00200000 0.00116737 0.00077925 0.00150430 +Cl 0.01613267 4.46840479 12.50000019 5.15100000 0.00200000 -0.00116737 0.00077925 -0.00150430 +Cl 2.01958692 2.21340303 14.63193320 5.14500000 0.00600000 -0.00158472 -0.00070225 -0.00000000 +Cl 1.97826433 7.11307539 14.63193320 5.14500000 0.00600000 0.00158472 -0.00070225 -0.00000000 +10 +Lattice="7.35864366 -0.0 0.0 2e-08 5.03235261 0.0 0.0 0.0 28.410798317830192" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-59.60834473 dataset=Alexandria index=10 pbc="T T T" +Cr 1.48707431 3.45449383 14.20539925 10.67000000 3.00100000 -0.00223011 -0.00057930 0.00000000 +Cr 5.87156944 0.93831712 14.20539944 10.67000000 3.00100000 0.00223011 -0.00057930 0.00000000 +Co 3.31915302 0.32596707 14.20539925 8.46700000 0.14400000 0.00375217 0.00220817 -0.00000000 +Co 4.03949051 2.84214332 14.20539944 8.46700000 0.14400000 -0.00375217 0.00220817 -0.00000000 +As 2.72703836 1.98429453 15.91079832 2.71600000 -0.03000000 -0.00159531 -0.00088740 -0.00292099 +As 4.63160540 4.50047078 12.50000000 2.71600000 -0.03000000 0.00159531 -0.00088740 0.00292099 +As 4.63160532 4.50047078 15.91079832 2.71600000 -0.03000000 0.00159531 -0.00088740 -0.00292099 +As 2.72703836 1.98429458 12.50000000 2.71600000 -0.03000000 -0.00159531 -0.00088740 0.00292099 +As 6.32340945 3.43651117 14.20539925 2.79900000 -0.06300000 -0.00352962 0.00014593 -0.00000000 +As 1.03523423 0.92033532 14.20539925 2.79900000 -0.06300000 0.00352962 0.00014593 -0.00000000 +8 +Lattice="4.32432909 1e-08 0.0 -1.24e-06 9.08153936 0.0 0.0 0.0 29.09786911654307" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-31.06883464 dataset=Alexandria index=11 pbc="T T T" +Dy 0.00061311 7.23825877 14.54893456 7.88100000 0.00000000 -0.00175859 0.00261088 -0.00000000 +Dy 4.32371445 2.69748919 14.54893456 7.88100000 0.00000000 0.00175859 0.00261088 -0.00000000 +Ag 2.15787367 0.42760410 14.54893456 9.50400000 0.00000000 -0.00291504 -0.00161322 -0.00000000 +Ag 2.16645468 4.96837369 14.54893456 9.50400000 0.00000000 0.00291504 -0.00161322 -0.00000000 +Te 4.31480202 0.42749113 16.59786912 3.38200000 0.00000000 0.00410350 -0.00049883 -0.00201157 +Te 0.00952651 4.96826071 12.50000000 3.38200000 0.00000000 -0.00410350 -0.00049883 0.00201157 +Te 0.00952647 4.96826090 16.59786893 3.38200000 0.00000000 -0.00410350 -0.00049883 -0.00201157 +Te 4.31480193 0.42749113 12.50000000 3.38200000 0.00000000 0.00410350 -0.00049883 0.00201157 18 -Lattice="30.14649837 0.0 0.0 0.0 31.55624046 0.0 0.0 0.0 28.99832886" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-110.03773179 stress="3.353938592186453e-05 4.83907323284292e-06 -5.17268189562138e-06 4.83907323284292e-06 3.9408595269897976e-05 5.255587861340487e-06 -5.17268189562138e-06 5.255587861340487e-06 5.082148805750443e-05" free_energy=-110.03773179 dataset=MAD pbc="T T T" -C 13.22838628 14.17041530 14.17266558 0.15184374 -0.12549253 0.02442612 -C 14.31829284 15.08778645 13.73274382 0.12423714 0.07573971 -0.08640872 -C 16.01297372 16.48177737 13.80463676 -0.10929044 -0.10085316 -0.09395126 -C 16.98850959 17.47562570 14.33753528 -0.15435796 0.09741150 0.04767726 -H 12.49999986 14.06268261 13.35374581 0.01147965 -0.00047096 0.01608386 -H 12.73036131 14.58060161 15.06101807 -0.02059478 -0.01335261 -0.03783205 -H 14.19417850 12.49999991 13.80134893 -0.02791742 0.00744819 0.08195121 -H 15.05018862 17.01984157 16.18782614 -0.01385426 -0.08496501 -0.00975308 -H 15.39159591 15.41319156 16.49832894 -0.03517123 0.06075622 -0.01424311 -H 15.80506146 19.05624055 14.27892096 0.04771043 -0.01095297 0.06907416 -H 17.60963266 17.03976018 15.13404456 0.00934979 0.00750249 -0.01739422 -H 17.64649851 17.79981243 13.51732219 -0.01269610 -0.02589372 0.01048306 -N 14.80278475 15.20499484 12.49999992 0.00791729 0.07135497 0.22497683 -N 14.79667918 16.05143198 15.96123146 0.08787247 0.01656946 -0.04680289 -N 15.05952861 15.86813661 14.58997995 0.02077528 -0.01571935 -0.10873252 -N 15.86005018 16.10005321 12.54167226 -0.07301832 0.00698468 0.23479151 -O 13.75373152 12.88238802 14.58387261 -0.06029565 0.16067099 -0.13256814 -O 16.31722002 18.59950152 14.97303946 0.04601039 -0.12673790 -0.16177802 -15 -Lattice="28.04343004 0.0 0.0 0.0 30.34417322 0.0 0.0 0.0 30.12920768" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-85.93437767 stress="2.0131781715735296e-05 2.125680749416663e-05 -4.142040218191655e-06 2.125680749416663e-05 4.900949681864188e-05 -4.518808916575598e-06 -4.142040218191655e-06 -4.518808916575598e-06 6.232008924842752e-05" free_energy=-85.93437767 dataset=MAD pbc="T T T" -C 13.62993512 14.14371226 14.43485097 -0.00018776 -0.00142120 0.00969440 -C 14.73929564 16.23680205 14.29523162 -0.03590492 -0.05965199 -0.00550298 -C 15.03771839 17.03505074 16.98651888 0.02222448 0.01886217 -0.13941798 -H 13.13457008 13.47445878 16.28027941 -0.00192234 -0.02720964 -0.10758604 -H 12.49999998 12.49999996 14.99443985 0.06166552 0.06670067 0.05770715 -H 13.27144698 12.97762362 12.77229207 0.02281505 0.09297581 -0.00081701 -H 13.95595290 16.91704953 17.11589460 0.02335839 0.02011545 0.02527391 -H 13.96289617 14.62265347 12.49999996 -0.03121271 -0.06529178 0.04566101 -H 15.41037828 17.84417326 17.62920772 0.00022387 -0.01679394 -0.02622549 -H 15.54343006 16.09363035 17.23001651 0.00013911 0.03269065 0.02082784 -N 13.18147693 13.18258212 15.30900474 0.01109886 0.12765681 -0.10321915 -N 14.15250369 15.23817683 14.99655883 0.01912580 -0.02773647 -0.25660825 -N 13.52481096 13.89893735 13.11386690 0.05803328 0.05713168 0.18701178 -S 14.94602732 16.47493614 12.62788368 -0.04138999 -0.06446821 0.23672996 -S 15.41360804 17.53644177 15.27848958 -0.10806664 -0.15356001 0.05647085 +Lattice="6.71834282 -0.0 0.0 2.2e-07 6.71834376 0.0 0.0 0.0 27.63071682506024" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-143.44176213 dataset=Alexandria index=12 pbc="T T T" +Fe 6.71822672 1.69274536 14.24227256 13.21400000 0.31400000 0.00000000 0.00079843 0.00132819 +Fe 0.00012009 5.02559638 14.24230606 13.21400000 0.31400000 -0.00000000 -0.00079843 0.00132819 +Fe 5.02559603 6.71822941 14.24229795 13.21400000 0.31400000 -0.00079843 0.00000000 0.00132819 +Fe 1.69274506 0.00012153 14.24227943 13.21400000 0.31400000 0.00079843 -0.00000000 0.00132819 +Fe 3.35905221 1.66642685 14.24227097 13.21400000 0.31400000 -0.00000000 -0.00079843 0.00132819 +Fe 3.35928841 5.05191959 14.24230747 13.21400000 0.31400000 0.00000000 0.00079843 0.00132819 +Fe 1.66642566 3.35928596 14.24228367 13.21400000 0.31400000 -0.00079843 0.00000000 0.00132819 +Fe 5.05191745 3.35905001 14.24229372 13.21400000 0.31400000 0.00079843 -0.00000000 0.00132819 +Fe 3.35918030 6.71832690 12.50000000 12.56500000 2.94000000 0.00000000 0.00000000 -0.00414650 +Fe 6.71833890 3.35918706 12.50000000 12.56500000 2.94000000 0.00000000 0.00000000 -0.00414650 +N 1.67964654 5.03881385 13.30643569 3.60800000 -0.00900000 0.00000000 -0.00000000 -0.00069201 +N 5.03869838 1.67952279 13.30642088 3.60800000 -0.00900000 -0.00000000 0.00000000 -0.00069201 +N 1.67952402 1.67964956 13.30641048 3.60800000 -0.00900000 -0.00000000 -0.00000000 -0.00069201 +N 5.03881512 5.03870212 13.30644609 3.60800000 -0.00900000 0.00000000 -0.00000000 -0.00069201 +N 3.35916516 0.00001256 15.13071647 3.62500000 -0.00600000 0.00000000 0.00000000 0.00259587 +N 0.00000374 3.35916019 15.13071683 3.62500000 -0.00600000 -0.00000000 0.00000000 0.00259587 +N 0.00000383 0.00000873 14.99575633 3.67400000 -0.02100000 -0.00000000 0.00000000 -0.00237813 +N 3.35916830 3.35916315 14.99575633 3.67400000 -0.02100000 0.00000000 0.00000000 -0.00237813 11 -Lattice="29.65040663 0.0 0.0 0.0 29.31429491 0.0 0.0 0.0 26.59352822" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-71.22097267 stress="2.9954050868646905e-05 2.9852513998187033e-07 8.592148843818655e-06 2.9852513998187033e-07 3.2287108255374694e-05 -1.2982401396928437e-06 8.592148843818655e-06 -1.2982401396928437e-06 7.91934536759407e-06" free_energy=-71.22097267 dataset=MAD pbc="T T T" -C 13.53317795 14.61863580 12.85393559 0.18143225 -0.13045382 0.07299846 -C 14.17171754 15.85429020 13.01183679 0.03926553 -0.10791311 0.02095341 -C 15.39418483 13.46960573 13.55341213 -0.18683377 0.09903457 -0.07833251 -C 15.49269920 15.87123416 13.46731665 -0.05785984 -0.10963852 -0.01470797 -C 16.11913994 14.65237773 13.74171665 -0.11401692 -0.00264063 -0.03911732 -H 12.50000004 14.57265398 12.49999993 -0.01418610 -0.00799114 -0.00598631 -H 13.64191222 16.77863294 12.78135574 -0.01154862 0.01540560 0.00040327 -H 15.85442586 12.49999995 13.76031244 0.00884161 -0.01403458 0.00434121 -H 16.02255434 16.81429496 13.60675583 0.00735049 0.00692661 -0.00847189 -H 17.15040659 14.61620389 14.09352829 0.00766592 -0.01390608 0.01429907 -N 14.11902403 13.43318565 13.11735220 0.13988944 0.26521109 0.03362058 -40 -Lattice="31.89921781 0.0 0.0 0.0 31.17085743 0.0 0.0 0.0 31.47981364" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-230.91376296 stress="3.369740844991364e-05 1.7729381162618947e-06 5.8406107532186505e-06 1.7729381162618947e-06 3.3954234067425483e-05 1.855251138614043e-06 5.8406107532186505e-06 1.855251138614043e-06 3.155398683495757e-05" free_energy=-230.91376296 dataset=MAD pbc="T T T" -C 13.15755522 14.94987550 14.79468670 0.08299657 0.03488273 0.03000163 -C 13.77510143 17.68239672 16.37291141 0.06770472 -0.06411091 -0.00838841 -C 14.52789107 15.44518791 15.16441868 0.04770526 0.07156600 0.02825144 -C 14.84061761 16.67520958 16.01612896 0.02167506 -0.05014114 -0.07779823 -C 15.13028515 17.57686996 13.49490911 0.01909819 -0.06056935 0.06426614 -C 15.39107402 16.58636266 14.59448169 -0.02191995 -0.03260562 0.07150058 -C 15.80127882 14.58012025 15.41253879 0.01484876 0.05326335 -0.00098766 -C 15.88622675 13.18889755 14.83527614 -0.00762284 0.07421102 0.03413136 -C 15.95770206 16.33359756 17.01917499 0.05514327 -0.06458409 -0.03200414 -C 16.00033313 16.99553378 18.37428621 -0.01280487 -0.03616926 -0.08722760 -C 16.38197250 14.87799239 16.82915150 0.00758668 0.09195233 -0.02753983 -C 16.66342089 13.88803962 17.92398731 -0.02935473 0.05808335 -0.07327652 -C 16.68777818 15.75194032 14.82610166 -0.03008004 -0.00286617 0.02679776 -C 17.24571846 16.01763260 16.25876529 -0.07678826 -0.04177544 0.03438682 -C 17.63054106 15.51182590 13.67296713 -0.04693038 0.01234811 0.06016630 -C 18.62417968 16.48092007 16.64202258 -0.08765200 -0.03528365 -0.04533917 -H 12.50000006 15.78080827 14.49808987 -0.01864061 -0.04305824 0.00030367 -H 12.67574114 14.42890169 15.63893500 -0.00803560 0.00881030 -0.02351912 -H 13.04869085 17.80481683 15.55710354 -0.00591336 0.01895739 0.04848916 -H 13.20096846 14.24391481 13.94982390 -0.02313449 0.02740559 0.00951066 -H 13.21626509 17.37792539 17.27144508 -0.01550775 0.01240176 -0.02100979 -H 14.09851325 17.95650046 13.54101602 0.02805006 0.00836211 -0.05156110 -H 14.21719397 18.67085734 16.57363898 -0.04186820 0.00847348 0.00133029 -H 15.07101130 16.81989878 18.93798799 0.02604961 0.00068137 0.01424699 -H 15.18664820 12.50000009 15.33508964 0.02005449 0.00496452 -0.00484624 -H 15.27461859 17.12633512 12.49999999 -0.00387803 0.03103966 0.00742108 -H 15.63898262 13.19355853 13.76258512 0.00632238 -0.04404470 0.01127250 -H 15.73395456 13.44437670 18.31700837 0.01624918 -0.00289018 0.01401566 -H 15.80500114 18.44573236 13.57141923 -0.01856547 -0.00517756 -0.01965486 -H 16.13617212 18.08465601 18.28253168 -0.00356615 -0.00969115 0.03444738 -H 16.83202516 16.60885275 18.97981365 -0.03575715 0.04178788 0.03171790 -H 16.90030034 12.77590863 14.94686137 -0.02283491 -0.03153930 -0.01828055 -H 17.07999629 15.17103461 12.78263206 0.05202592 -0.00102420 -0.01267345 -H 17.18534537 14.36734579 18.76576886 -0.00749889 -0.05691542 0.00641150 -H 17.30099885 13.06442421 17.56508879 -0.00817941 0.00126659 0.03244052 -H 18.16890543 16.43324113 13.39886641 0.00042196 -0.02650763 -0.00569013 -H 18.38156572 14.74647537 13.92120403 0.00692560 0.01722513 -0.02619977 -H 18.71873152 16.56856597 17.73507915 0.05620652 -0.00369294 -0.04040280 -H 18.85503049 17.46888632 16.21172627 -0.00443537 0.00301721 0.00893873 -H 19.39921775 15.77785951 16.29684863 0.00190425 0.03194708 0.00635131 -32 -Lattice="30.28504777 0.0 0.0 0.0 31.6426447 0.0 0.0 0.0 30.74370339" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-201.15620388 stress="3.1049136127801376e-06 -1.8423000071778355e-06 -1.94104817136026e-05 -1.8423000071778355e-06 5.6701364144634014e-05 -9.182196150543156e-07 -1.94104817136026e-05 -9.182196150543156e-07 4.5150939703438726e-05" free_energy=-201.15620388 dataset=MAD pbc="T T T" -C 12.84550598 16.69293324 15.94787986 -0.02706314 -0.22249798 -0.01995410 -C 13.06243293 14.45067753 15.51330563 -0.07466339 0.21698028 0.06491241 -C 13.49897736 17.05429762 14.76418764 -0.04717111 0.03274430 -0.01046872 -C 13.73015615 14.69148850 14.29740661 -0.05073853 -0.03827963 -0.02543704 -C 13.77115999 18.50468001 14.46077158 0.09055812 -0.03223605 -0.00313014 -C 13.92217729 16.01975148 13.91945182 -0.09479476 -0.02244719 0.08365544 -C 14.25773683 13.55864954 13.45161043 0.04234546 -0.02438528 0.09985629 -C 16.28533713 16.54802353 17.44459095 0.04112981 -0.22602576 -0.00360862 -C 16.28121897 18.48678166 15.83320093 -0.02620056 -0.03907807 -0.10427825 -C 16.42956846 17.00807056 16.12940514 0.06729224 0.05696361 0.05117298 -C 16.63906194 14.36507563 16.83878965 0.00249885 0.20391152 0.10959688 -C 16.70921241 16.05726478 15.14243634 0.01342494 -0.01937923 0.12720172 -C 16.78554618 14.70609474 15.48282263 0.04178786 -0.04923188 0.01452000 -C 16.95615336 13.64282562 14.42734579 -0.09072195 -0.04531057 0.05171530 -H 12.49999992 17.47336901 16.63407932 -0.02229680 -0.03267834 0.02134142 -H 12.90619873 13.42256655 15.85197396 -0.01659805 -0.00734641 0.01579670 -H 13.31559110 18.80639990 13.50477829 -0.00616382 0.01563153 0.01709734 -H 13.34590037 19.14264477 15.24970389 0.00873205 0.02026456 -0.03215925 -H 13.45915888 12.83943596 13.21400188 0.01340505 0.00314794 -0.02497792 -H 14.45768204 16.25439814 12.99639672 -0.02102421 0.02046746 -0.03102000 -H 14.65884472 13.93939884 12.49999997 -0.02722756 -0.02859414 0.01017215 -H 15.71967058 18.97713380 16.64367074 0.02975768 0.02022391 -0.04042173 -H 16.05020129 17.25756079 18.24370342 0.00435837 -0.00658784 0.04691382 -H 16.69070370 13.31606247 17.14399838 0.00096555 -0.01188272 0.02529577 -H 16.79841611 16.37313653 14.10064352 0.04419494 0.00588197 0.00454424 -H 17.17717061 14.09037444 13.44696322 0.01740681 -0.01993119 0.01450755 -H 17.27125141 18.97062270 15.79404698 -0.02846284 0.00717657 -0.00132291 -H 17.78504785 12.96363017 14.67797984 -0.00944341 -0.00101970 -0.02070062 -N 12.61094253 15.41947943 16.32440353 0.11947238 0.04693208 -0.25122202 -N 16.40425621 15.25731309 17.81346897 0.04998157 0.07790381 -0.26573327 -S 15.53993912 18.93855699 14.22236615 -0.07165757 -0.06509697 0.14343407 -S 15.52663732 12.49999993 14.25187610 0.02691603 0.16377941 -0.06729948 -32 -Lattice="30.28504777 0.0 0.0 0.0 31.6426447 0.0 0.0 0.0 30.74370339" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-201.15620388 stress="3.104819990143249e-06 -1.8422937656687095e-06 -1.9410512921148225e-05 -1.8422937656687095e-06 5.670130172954275e-05 -9.182320980725672e-07 -1.9410512921148225e-05 -9.182320980725672e-07 4.515092097891134e-05" free_energy=-201.15620388 dataset=MAD pbc="T T T" -C 12.84550598 16.69293324 15.94787986 -0.02706229 -0.22249841 -0.01995488 -C 13.06243293 14.45067753 15.51330563 -0.07466265 0.21698114 0.06491193 -C 13.49897736 17.05429762 14.76418764 -0.04717120 0.03274336 -0.01046822 -C 13.73015615 14.69148850 14.29740661 -0.05073873 -0.03827887 -0.02543617 -C 13.77115999 18.50468001 14.46077158 0.09055812 -0.03223616 -0.00313016 -C 13.92217729 16.01975148 13.91945182 -0.09479495 -0.02244733 0.08365586 -C 14.25773683 13.55864954 13.45161043 0.04234536 -0.02438515 0.09985648 -C 16.28533713 16.54802353 17.44459095 0.04112972 -0.22602607 -0.00360964 -C 16.28121897 18.48678166 15.83320093 -0.02620059 -0.03907822 -0.10427826 -C 16.42956846 17.00807056 16.12940514 0.06729209 0.05696263 0.05117332 -C 16.63906194 14.36507563 16.83878965 0.00249851 0.20391223 0.10959630 -C 16.70921241 16.05726478 15.14243634 0.01342482 -0.01937931 0.12720211 -C 16.78554618 14.70609474 15.48282263 0.04178748 -0.04923138 0.01452063 -C 16.95615336 13.64282562 14.42734579 -0.09072201 -0.04531048 0.05171547 -H 12.49999992 17.47336901 16.63407932 -0.02229676 -0.03267835 0.02134137 -H 12.90619873 13.42256655 15.85197396 -0.01659803 -0.00734636 0.01579667 -H 13.31559110 18.80639990 13.50477829 -0.00616383 0.01563151 0.01709733 -H 13.34590037 19.14264477 15.24970389 0.00873203 0.02026458 -0.03215927 -H 13.45915888 12.83943596 13.21400188 0.01340505 0.00314798 -0.02497792 -H 14.45768204 16.25439814 12.99639672 -0.02102422 0.02046748 -0.03102000 -H 14.65884472 13.93939884 12.49999997 -0.02722756 -0.02859410 0.01017215 -H 15.71967058 18.97713380 16.64367074 0.02975768 0.02022393 -0.04042174 -H 16.05020129 17.25756079 18.24370342 0.00435835 -0.00658785 0.04691376 -H 16.69070370 13.31606247 17.14399838 0.00096553 -0.01188267 0.02529573 -H 16.79841611 16.37313653 14.10064352 0.04419493 0.00588198 0.00454425 -H 17.17717061 14.09037444 13.44696322 0.01740679 -0.01993114 0.01450755 -H 17.27125141 18.97062270 15.79404698 -0.02846283 0.00717653 -0.00132290 -H 17.78504785 12.96363017 14.67797984 -0.00944343 -0.00101967 -0.02070063 -N 12.61094253 15.41947943 16.32440353 0.11947265 0.04693220 -0.25122243 -N 16.40425621 15.25731309 17.81346897 0.04998157 0.07790392 -0.26573368 -S 15.53993912 18.93855699 14.22236615 -0.07165745 -0.06509714 0.14343387 -S 15.52663732 12.49999993 14.25187610 0.02691584 0.16377920 -0.06729890 +Lattice="7.32686782 -1.1e-07 0.0 -3.66343558 6.34524903 0.0 0.0 0.0 30.09787692135602" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-36.83436778 dataset=Alexandria index=13 pbc="T T T" +In 4.36639028 -0.00000000 14.02797084 11.30900000 -0.00000000 0.00294439 -0.00000000 -0.00079136 +In -2.18319586 3.78140230 14.02797023 11.30900000 -0.00000000 -0.00147219 0.00254991 -0.00079136 +In 1.48023815 2.56384668 14.02797023 11.30900000 -0.00000000 -0.00147219 -0.00254991 -0.00079136 +In -0.00000034 4.23016613 17.59787692 11.26100000 -0.00000000 0.00000000 0.00000000 0.00468191 +In 3.66343401 2.11508336 17.59787672 11.26100000 -0.00000000 -0.00000000 0.00000000 0.00468191 +In 3.66342898 6.34524822 14.12740910 11.30900000 0.00000000 0.00000000 -0.00000000 0.00073066 +Se -1.15244944 6.34524880 15.99491468 3.79700000 0.00000000 0.00177396 -0.00000000 -0.00371562 +Se 6.07137416 2.17457460 15.99491468 3.79700000 0.00000000 -0.00088698 0.00153629 -0.00371562 +Se 2.40794034 4.17067469 15.99491468 3.79700000 0.00000000 -0.00088698 -0.00153629 -0.00371562 +Se -0.00000045 4.23016581 12.50000020 3.80100000 0.00000000 -0.00000000 0.00000000 0.00171323 +Se 3.66343354 2.11508292 12.50000000 3.80100000 0.00000000 0.00000000 0.00000000 0.00171323 +5 +Lattice="7.96021897 0.00019224 0.0 0.00040159 5.4059135 0.0 0.0 0.0 26.744584245668992" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-15.47467197 dataset=Alexandria index=14 pbc="T T T" +Ag 0.00059840 2.82288911 13.90126786 9.51700000 -0.00000000 0.00001533 0.00049005 0.00143298 +Sb 0.00079668 5.11267281 12.50000000 2.36800000 -0.00000000 0.00025759 0.00216498 -0.00416734 +Te 5.99630342 0.84323902 14.24456817 3.32700000 0.00000000 -0.00071802 -0.00196661 0.00257095 +Te 1.96485679 0.84286229 14.24458425 3.32700000 -0.00000000 0.00107211 -0.00193136 0.00190592 +Te 3.98056902 2.25341586 12.93510853 3.31800000 0.00000000 -0.00062702 0.00124294 -0.00174251 +10 +Lattice="3.85964286 -3.232e-05 0.0 0.00013333 16.25427964 0.0 0.0 0.0 28.473243558989264" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-33.24104231 dataset=Alexandria index=15 pbc="T T T" +Mg 3.85967891 4.61567613 14.23660719 6.25400000 0.00000000 -0.00000560 0.00399241 0.00074461 +Mg 1.92992970 12.74264291 14.23671156 6.25400000 0.00000000 -0.00000826 0.00403415 -0.00052107 +In 0.00007836 9.52889573 14.23663767 11.19000000 -0.00000000 0.00000146 -0.00228961 -0.00012051 +In 1.92983247 1.40174560 14.23660183 11.19000000 -0.00000000 0.00000044 -0.00191760 0.00016948 +Cl 1.93843417 11.17285441 15.97324356 5.13200000 -0.00000000 -0.00182245 0.00027665 -0.00011099 +Cl 1.92139597 11.17289291 12.50000000 5.13200000 -0.00000000 0.00182454 0.00059669 0.00072316 +Cl 3.85114660 3.04585234 15.97322749 5.13200000 -0.00000000 0.00182068 0.00039157 -0.00054782 +Cl 0.00853982 3.04599521 12.50009754 5.13200000 -0.00000000 -0.00181765 -0.00000991 -0.00027316 +Cl 0.00011905 14.15052382 14.23671618 5.17000000 -0.00000000 0.00000395 -0.00260018 0.00000168 +Cl 1.92986860 6.02355997 14.23674610 5.17000000 -0.00000000 0.00000290 -0.00247420 -0.00006539 +10 +Lattice="4.09136597 0.39183202 0.0 3.19463172 9.73266757 0.0 0.0 0.0 29.22855817702222" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-55.67593142 dataset=Alexandria index=16 pbc="T T T" +Er 5.42269532 4.54578280 13.94123216 8.39700000 -0.00000000 0.00130330 0.00268913 0.00325182 +Er 4.97432823 9.21620058 15.28732544 8.39700000 -0.00000000 0.00130330 0.00268913 -0.00325182 +Ir 3.13265969 6.88872502 14.37383453 8.21200000 0.00000000 0.00094080 0.00141943 -0.00401322 +Ir 3.58102684 2.21830734 14.85472365 8.21200000 0.00000000 0.00094080 0.00141943 0.00401322 +Se 3.05011839 7.74947710 16.72855818 3.82900000 -0.00000000 0.00101883 0.00171642 0.00091564 +Se 5.17555754 7.11458956 12.97742202 3.82000000 -0.00000000 -0.00009784 -0.00114012 -0.00248937 +Se 1.53255869 2.05233976 16.25113596 3.82000000 -0.00000000 -0.00009784 -0.00114012 0.00248937 +Se 3.49848564 3.07905933 12.50000000 3.82900000 -0.00000000 0.00101883 0.00171642 -0.00091564 +Se 6.97764014 9.86547219 13.40108427 3.79600000 0.00000000 -0.00316509 -0.00468487 0.00057811 +Se 3.33464127 4.80322220 15.82747372 3.79600000 0.00000000 -0.00316509 -0.00468487 -0.00057811 +5 +Lattice="4.26147457 -0.51172937 0.0 3.05154232 7.45425929 0.0 0.0 0.0 27.43485571084817" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-22.43460431 dataset=Alexandria index=17 pbc="T T T" +La 4.42416324 1.08063104 13.71742820 8.50600000 -0.00000000 0.00267508 0.00335083 -0.00000000 +Ag 4.83850095 4.51782187 13.71742803 9.49300000 0.00000000 -0.00312613 0.00580480 -0.00000000 +Se 5.13182016 7.01287695 14.93485571 3.80000000 0.00000000 -0.00088054 -0.00300702 -0.00364833 +Se 5.13182059 7.01287745 12.50000000 3.80000000 0.00000000 -0.00088054 -0.00300702 0.00364833 +Se 2.53288632 3.32611743 13.71742820 3.86500000 0.00000000 0.00221214 -0.00314159 -0.00000000 +12 +Lattice="4.28290433 0.71448807 0.0 1.1745183 5.97798972 0.0 0.0 0.0 29.64561403778883" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-110.47069447 dataset=Alexandria index=18 pbc="T T T" +Nb 2.37970479 1.61338142 16.72943566 9.77500000 0.00000000 0.00328884 -0.00181124 -0.00461575 +Nb 3.30901246 2.74214156 12.91621335 9.77500000 0.00000000 -0.00328884 0.00181124 0.00461575 +Nb 1.75481940 5.37389238 16.72940069 9.77500000 0.00000000 -0.00328884 0.00181124 -0.00461575 +Nb 5.10841610 4.95962032 12.91617838 9.77500000 0.00000000 0.00328884 -0.00181124 0.00461575 +Nb 4.20868534 3.85082653 16.02486143 10.00600000 -0.00000000 -0.00000000 -0.00000000 0.01937607 +Nb 1.47997411 0.50458765 13.62075261 10.00600000 -0.00000000 0.00000000 0.00000000 -0.01937607 +P 3.62141760 0.86187546 14.64558374 2.57000000 0.00000000 0.00000000 0.00000000 0.00432313 +P 2.06722463 3.49362629 15.00003030 2.57000000 0.00000000 0.00000000 0.00000000 -0.00432313 +N 4.50990751 2.14203315 17.14561404 3.67100000 -0.00000000 -0.01129059 0.00572038 -0.00581800 +N 1.17879201 2.21349214 12.50004597 3.67100000 -0.00000000 0.01129059 -0.00572038 0.00581800 +N 3.90750332 5.55973104 17.14556807 3.67100000 -0.00000000 0.01129059 -0.00572038 -0.00581800 +N 2.95571446 4.77378403 12.50000000 3.67100000 -0.00000000 -0.01129059 0.00572038 0.00581800 +10 +Lattice="8.1840236 -3e-08 0.0 6.7e-07 7.42924863 0.0 0.0 0.0 28.420225950680237" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-39.37714154 dataset=Alexandria index=19 pbc="T T T" +As 0.66405257 3.62592042 14.21011298 2.72100000 0.00000000 -0.00497982 -0.00299470 -0.00000000 +As 7.51997210 7.34054471 14.21011298 2.72100000 0.00000000 0.00497982 -0.00299470 -0.00000000 +P 1.65484230 7.22001780 14.21011298 2.45300000 0.00000000 -0.00460224 -0.00107154 -0.00000000 +P 6.52918218 3.50539347 14.21011298 2.45300000 0.00000000 0.00460224 -0.00107154 -0.00000000 +Pb 2.17532502 1.88653012 15.92022595 11.93900000 0.00000000 -0.00077764 0.00261478 0.00168491 +Pb 6.00869926 5.60115442 12.50000018 11.93900000 0.00000000 0.00077764 0.00261478 -0.00168491 +Pb 6.00869926 5.60115435 15.92022577 11.93900000 0.00000000 0.00077764 0.00261478 0.00168491 +Pb 2.17532494 1.88653012 12.50000000 11.93900000 0.00000000 -0.00077764 0.00261478 -0.00168491 +Pb 4.90236865 1.32929523 14.21011298 11.93900000 0.00000000 -0.00188349 -0.00116333 0.00000000 +Pb 3.28165553 5.04391963 14.21011298 11.93900000 0.00000000 0.00188349 -0.00116333 0.00000000 +6 +Lattice="7.71290384 0.0 0.0 0.0 3.79157071 0.0 0.0 0.0 30.779256485903083" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-2.8814917 dataset=Alexandria index=20 pbc="T T T" +Hg 5.78467780 2.84367803 12.50000000 10.42300000 0.00000000 -0.00000000 -0.00000000 -0.01787146 +Hg 5.78467788 0.94789268 18.27925649 10.42300000 0.00000000 0.00000000 -0.00000000 0.01787146 +Hg 1.92822596 2.84367803 12.50000000 10.42300000 0.00000000 -0.00000000 0.00000000 -0.01787146 +Hg 1.92822596 0.94789268 18.27925649 10.42300000 0.00000000 0.00000000 0.00000000 0.01787146 +Rb 3.85645192 0.00000000 15.38962824 7.30600000 -0.00000000 -0.00000000 0.00000000 0.00000000 +Rb 0.00000000 1.89578535 15.38962824 7.30600000 -0.00000000 -0.00000000 0.00000000 0.00000000 +12 +Lattice="8.35196775 0.0 0.0 0.0 6.73100831 0.0 0.0 0.0 29.39852639317913" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-34.33493908 dataset=Alexandria index=21 pbc="T T T" +I 2.08799194 0.25757004 12.50000000 4.28900000 0.00000000 -0.00000000 0.00245669 0.01481830 +I 6.26397581 6.47343827 12.50000000 4.28900000 0.00000000 0.00000000 -0.00245669 0.01481830 +I 0.00000000 3.36550415 14.10157996 4.29900000 0.00000000 0.00000000 0.00000000 0.00739084 +I 4.17598388 3.36550415 14.10157996 4.29900000 0.00000000 0.00000000 0.00000000 0.00739084 +I 0.00000000 0.00000000 16.89852639 4.29100000 -0.00000000 0.00000000 0.00000000 0.01097587 +I 4.17598388 0.00000000 16.89852639 4.29100000 -0.00000000 0.00000000 0.00000000 0.01097587 +Cu 3.36224539 0.92973648 14.68988624 15.36700000 0.00000000 -0.01032968 0.00315437 0.00604824 +Cu 4.98972236 5.80127183 14.68988624 15.36700000 0.00000000 0.01032968 -0.00315437 0.00604824 +Cu 7.53822927 5.80127183 14.68988624 15.36700000 0.00000000 -0.01032968 -0.00315437 0.00604824 +Cu 0.81373848 0.92973648 14.68988624 15.36700000 0.00000000 0.01032968 0.00315437 0.00604824 +Cu 2.08799194 5.24899052 14.36936517 15.32600000 0.00000000 0.00000000 0.00027938 -0.04528148 +Cu 6.26397581 1.48201779 14.36936517 15.32600000 0.00000000 -0.00000000 -0.00027938 -0.04528148 +12 +Lattice="4.10034044 0.0 0.0 0.0 14.22917621 0.0 0.0 0.0 29.021081842628238" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-44.29903375 dataset=Alexandria index=22 pbc="T T T" +I 3.07525533 10.08348722 12.50000000 4.33500000 -0.00000000 -0.00000000 0.00402316 0.00336908 +I 3.07525533 7.70389228 16.30382285 4.33800000 0.00000000 -0.00000000 -0.00187390 -0.00409698 +I 1.02508511 4.14568870 16.52108184 4.33500000 -0.00000000 -0.00000000 -0.00402316 -0.00336908 +I 1.02508511 13.64407021 12.58370969 4.33500000 -0.00000000 0.00000000 0.00127707 0.00648181 +I 3.07525533 2.94981367 12.51751766 4.33500000 -0.00000000 -0.00000000 0.00309287 0.00515348 +I 1.02508511 11.27936254 16.50356419 4.33500000 -0.00000000 -0.00000000 -0.00309287 -0.00515348 +I 3.07525525 0.58510586 16.43737196 4.33500000 -0.00000000 -0.00000000 -0.00127707 -0.00648181 +I 1.02508511 6.52528407 12.71725899 4.33800000 0.00000000 -0.00000000 0.00187390 0.00409698 +Tm 1.02508511 9.06700966 14.48182670 8.11000000 0.00000000 -0.00000000 -0.00023577 0.00362091 +Tm 3.07525529 5.16216641 14.53925515 8.11000000 0.00000000 -0.00000000 0.00023577 -0.00362091 +Ho 1.02508511 1.81800521 14.50938159 7.96000000 0.00000000 -0.00000000 -0.00345376 -0.00274798 +Ho 3.07525533 12.41117128 14.51170045 7.96000000 0.00000000 -0.00000000 0.00345376 0.00274798 +5 +Lattice="5.44381293 0.00107233 0.0 4.56203145 2.97033074 0.0 0.0 0.0 29.536557893818028" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-30.1070909 dataset=Alexandria index=23 pbc="T T T" +Zn 8.64573228 2.17967662 12.50000000 10.74000000 0.00000000 0.00093358 0.00181742 -0.00423521 +Zn 4.08793850 2.44224120 17.03655789 10.74000000 0.00000000 -0.00093358 -0.00181742 0.00423521 +Hf 6.79380460 1.63002339 16.01398672 8.28800000 0.00000000 -0.00197303 -0.00084232 -0.00531718 +Hf 1.37783471 0.02156378 13.52257117 8.28800000 0.00000000 0.00197303 0.00084232 0.00531718 +Hf 4.08581955 0.82579357 14.76827895 8.39600000 0.00000000 0.00000000 0.00000000 0.00000000 14 -Lattice="28.73696422 0.0 0.0 0.0 31.52730546 0.0 0.0 0.0 30.19180686" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-92.30904083 stress="4.243533398087643e-05 1.6018365058394943e-05 -1.6525044527725018e-05 1.6018365058394943e-05 3.414136075252859e-05 1.7330143031381825e-05 -1.6525044527725018e-05 1.7330143031381825e-05 3.8978886091108296e-05" free_energy=-92.30904083 dataset=MAD pbc="T T T" -C 13.12980515 13.32184180 13.93922029 0.05730408 0.09548886 0.05421378 -C 13.88600199 16.81153524 17.06034995 0.14776396 0.15671054 0.00487034 -C 14.17064622 15.22977596 15.06090992 0.07205376 -0.08181732 -0.14951788 -C 14.30036832 13.78036169 13.38244653 -0.00281175 0.14122461 0.15113158 -C 14.52802399 16.32963092 15.93010034 0.05491323 0.03417589 0.03543252 -C 15.58555806 18.21223856 17.05519802 -0.21609968 -0.14842148 0.00359966 -H 12.50000010 12.49999998 13.61378069 -0.00853593 -0.00558914 0.01201481 -H 12.95909609 16.40255105 17.46108127 -0.00067223 0.01120690 0.01703266 -H 14.77700766 13.35820918 12.50000010 -0.00417112 -0.00849980 -0.00938218 -H 16.23696412 19.02730548 17.36782059 -0.01714717 -0.01571737 -0.01546623 -N 14.48150976 17.87334998 17.69180676 0.15479284 -0.10048293 -0.22255081 -N 14.88459626 14.85076321 14.01185181 -0.24119635 -0.06958151 0.12753855 -S 12.72702959 14.26431087 15.32063071 0.15046852 -0.00880087 -0.16702335 -S 15.96144072 17.26755060 15.65137410 -0.14666217 0.00010363 0.15810655 -31 -Lattice="29.50809657 0.0 0.0 0.0 34.75273603 0.0 0.0 0.0 31.93328995" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-175.58436811 stress="7.843257626444077e-05 1.2635373489529326e-06 -9.67109356037359e-07 1.2635373489529326e-06 6.861599312634285e-05 -7.685232601791315e-07 -9.67109356037359e-07 -7.685232601791315e-07 5.8350052538726945e-05" free_energy=-175.58436811 dataset=MAD pbc="T T T" -C 13.29784054 20.45813465 17.79123333 0.17335001 -0.04787844 -0.01232184 -C 13.70054845 18.37364504 16.69158335 -0.18158348 0.09506763 0.05156417 -C 14.09415931 21.47894484 18.58224806 -0.06305792 -0.07870421 -0.07299242 -C 14.80402910 17.42962728 16.18094865 -0.00500037 -0.01603540 0.00186859 -C 14.85128484 13.44072422 16.33075410 0.04326546 0.12889616 0.04096895 -C 15.37121042 13.80251654 17.71802594 -0.05316056 0.09240176 -0.08032641 -C 15.78956352 18.18214113 15.26700096 0.16513349 0.08445847 -0.09479277 -C 15.87818076 19.77650700 13.45664272 -0.09960363 0.00735929 0.16707428 -C 15.91322310 21.20151896 13.98681389 0.00275500 -0.11155046 -0.05762168 -H 12.57271566 19.91464773 18.41203309 0.01095097 0.00246273 -0.00247960 -H 12.75328986 20.90689534 16.94767077 0.00196175 0.01628330 0.00982710 -H 13.41527952 22.25273605 18.96842884 0.01219044 -0.01870486 0.00255782 -H 13.76360489 13.29427897 16.33475087 -0.00180121 0.00725005 -0.03276542 -H 14.60313473 21.00681814 19.43329004 -0.00494854 0.01535799 -0.01822864 -H 14.84858249 21.96739002 17.95095662 -0.00969050 0.00461716 0.00542551 -H 14.89494561 21.59759450 14.09996535 0.02305575 0.01413191 0.01641063 -H 15.08108121 13.01655943 18.43708699 0.02410629 0.01137260 -0.01245568 -H 15.32423471 12.49999998 15.99756790 -0.03347411 0.01112309 0.00638626 -H 15.34530320 19.70904116 12.49999991 0.00644067 -0.01773048 0.00325008 -H 16.42272701 21.23785399 14.95896287 0.00052672 0.03356730 -0.01729190 -H 16.45837162 21.84638864 13.28222149 0.00208313 -0.00727905 0.01696630 -H 16.46482415 13.89095704 17.72497558 0.00902715 -0.01739432 0.02679282 -H 16.88411001 19.35015696 13.35545986 -0.02411479 -0.02470347 0.01824320 -O 12.50000003 18.14345890 16.62826123 0.43231712 0.05080973 0.01626301 -O 14.25285326 19.48808188 17.23992935 -0.29072312 -0.14424633 -0.04062144 -O 15.09509637 18.93372778 14.36997952 0.27905143 -0.07148869 0.07334578 -O 17.00809654 18.09690761 15.33593216 -0.43761658 0.03558107 -0.00755926 -S 13.90841263 16.10927110 15.20789117 0.15559311 0.00516559 0.06701968 -S 14.69807467 15.34239394 18.47393450 0.13878734 -0.01936095 -0.13745338 -S 15.26123050 14.61233835 14.96869230 -0.12874843 0.01265628 0.13698155 -S 15.82435505 16.79662948 17.61443020 -0.14707260 -0.05348545 -0.07403527 -17 -Lattice="30.76218324 0.0 0.0 0.0 30.30437351 0.0 0.0 0.0 28.95145036" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-115.47000922 stress="4.577433539342282e-05 1.541162795626783e-05 -2.6301107788577713e-05 1.541162795626783e-05 5.4271550883436784e-05 2.9162827239776938e-06 -2.6301107788577713e-05 2.9162827239776938e-06 3.260139944740854e-05" free_energy=-115.47000922 dataset=MAD pbc="T T T" -C 13.39180090 13.12939043 15.65618033 -0.10283862 -0.08866655 0.03631161 -C 14.83191620 14.79321751 15.00515948 -0.08402511 -0.02745071 0.05822700 -C 15.15146515 13.61395676 14.31976169 -0.07578370 -0.11232001 0.04262042 -C 15.54506728 15.96998937 14.80841730 0.02637549 -0.09670424 -0.06731257 -C 16.19749135 13.55630966 13.41628594 -0.02206969 0.10588910 0.04716054 -C 16.61556727 15.93365018 13.88681736 0.08106315 0.08751505 -0.01491191 -C 16.92961347 14.73606528 13.20864672 -0.10009580 -0.00807597 0.06465089 -H 13.24340044 15.07311870 16.45145032 0.04053366 -0.05216808 -0.04883775 -H 15.29169056 16.89211872 15.33250224 -0.00780899 -0.00355778 0.01121217 -H 16.44411362 12.63629282 12.88931598 0.00407852 -0.01031300 -0.00393810 -H 17.31795527 17.80437340 14.34936050 0.02992369 -0.05015831 -0.09155734 -H 17.75898531 14.73112082 12.50000004 -0.00173337 -0.00405771 -0.00302731 -H 18.26218326 16.96699962 13.23311417 -0.07360051 0.02633969 0.03024909 -N 13.75067807 14.46433142 15.82038542 0.02679657 -0.14194035 -0.08907893 -N 17.32725868 17.11108661 13.60531256 -0.03130699 -0.10657751 0.08756415 -O 12.49999998 12.50000011 16.19424332 0.31057138 0.20268129 -0.18596881 -O 14.28165457 12.59044594 14.70567092 -0.02007967 0.27956509 0.12663682 -23 -Lattice="31.05042752 0.0 0.0 0.0 31.7556877 0.0 0.0 0.0 34.63049902" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-158.23441196 stress="4.384706348100521e-05 3.41318861416755e-05 7.119146448601081e-06 3.41318861416755e-05 5.2048337815815415e-05 6.7169810495839195e-06 7.119146448601081e-06 6.7169810495839195e-06 8.544834459738986e-05" free_energy=-158.23441196 dataset=MAD pbc="T T T" -C 14.95357632 14.95258441 20.04961484 -0.00978705 -0.03590643 0.09615873 -C 15.44180051 15.96308787 15.33364422 -0.08572253 -0.09149084 0.03640249 -C 15.49208109 15.65580586 18.91425532 0.09299187 0.11662805 -0.02118379 -C 16.00965880 16.81874932 14.31144643 0.03264682 0.06009833 -0.11764797 -H 13.82510473 13.59009425 19.00745742 0.00057033 -0.00108695 0.10032121 -H 17.14401755 18.00113297 15.58413389 -0.01179552 0.00202011 -0.09054824 -N 13.30214319 13.36107032 21.00617502 0.00559396 -0.00906137 -0.04742699 -N 14.11685579 13.86593780 19.95150975 0.02538095 0.09465685 0.04085729 -N 14.65346307 15.06178492 14.73718617 0.14459545 0.16772040 0.07273419 -N 15.43866007 15.51076303 21.15331170 -0.05741423 -0.07211615 -0.23326192 -N 15.20377911 15.37767907 17.53450801 0.07251625 0.11662844 -0.04212619 -N 15.57308917 16.45041065 13.12161486 0.06205598 0.05018138 0.22681198 -N 15.73563195 16.17551182 16.66235517 -0.16989126 -0.20028838 -0.02759447 -N 16.28784424 16.62454614 19.31871149 -0.13158855 -0.16323673 -0.03355663 -N 16.84524848 17.87346113 14.61639187 -0.01815721 -0.10549139 -0.06871060 -N 17.72253546 18.50973873 13.68905221 -0.02366744 -0.01504665 0.04073424 -O 12.50000010 12.49999992 20.63777162 0.07915460 0.08688885 0.02835875 -O 13.49393764 13.80980137 22.13049919 0.02034400 -0.00757253 -0.08587907 -O 14.73292733 15.35208271 13.40703355 0.05385102 0.02684599 0.05687317 -O 14.44496752 14.38774409 17.30425121 0.04721812 0.08048084 0.01455843 -O 16.25968678 16.54605433 20.67810853 -0.03922230 -0.03655758 -0.04660471 -O 17.54736447 18.27249358 12.49999983 -0.00460330 0.00659536 0.11078663 -O 18.55042742 19.25568778 14.22041254 -0.08506996 -0.07088959 -0.01005654 -23 -Lattice="29.89037225 0.0 0.0 0.0 28.94085965 0.0 0.0 0.0 31.66391107" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-126.82781994 stress="2.7795624665752207e-05 -1.3161801093733699e-05 -4.183945710462835e-06 -1.3161801093733699e-05 3.062828989197045e-05 -1.5847753406438922e-06 -4.183945710462835e-06 -1.5847753406438922e-06 2.2322027132153746e-05" free_energy=-126.82781994 dataset=MAD pbc="T T T" -C 13.25090179 14.35077905 16.47444985 0.05888171 -0.01308338 0.04066413 -C 14.47550047 13.78830939 18.58067844 0.02711151 0.02775141 -0.09301300 -C 14.62733908 14.39019853 17.17327649 0.03261671 -0.04426328 -0.00517517 -C 15.13705332 15.84033673 17.31397254 -0.02464168 -0.08957381 0.02060834 -C 16.17957391 13.58390502 15.24255400 0.02642814 -0.01560132 0.00172526 -C 16.23809746 14.73070395 13.04594299 -0.04324568 -0.03870732 0.17671145 -H 12.50000004 14.82538281 17.12137554 -0.02303074 0.00511312 -0.02042081 -H 12.94902188 13.31180653 16.28759637 -0.02236301 0.00891927 0.00600153 -H 13.23215544 14.88512138 15.51455871 -0.00174572 -0.01318307 -0.01494360 -H 13.75275336 14.37223870 19.16391122 -0.00191705 -0.02042012 0.03540499 -H 14.12085360 12.74887353 18.51955316 -0.00562768 0.02151748 0.04160932 -H 14.38776027 16.44085957 17.84909802 0.02951644 0.03710960 -0.00126823 -H 14.99938096 15.18314625 14.71230824 0.03795114 -0.05293040 -0.03582366 -H 15.32763942 16.32467418 16.34631487 -0.00721775 0.00590013 0.02767591 -H 15.44205259 13.80708448 19.10517973 -0.03409143 -0.03355392 0.04134361 -H 15.59602597 15.45769458 12.53284831 0.01715080 0.00114313 -0.02677365 -H 16.03413961 12.78304400 17.05530689 -0.00640267 0.05954381 -0.06876615 -H 16.07496956 15.85579202 17.88580378 -0.00890974 0.03193832 -0.01387975 -H 16.23879630 13.77721810 12.49999985 -0.00605999 0.04489817 -0.00289680 -H 17.27335708 15.10377912 13.07377209 -0.01974877 -0.00711137 -0.03239517 -N 15.61881797 13.52180083 16.49494147 0.04698541 0.03631690 -0.11440759 -N 15.71093382 14.53845474 14.39091638 0.11578895 -0.10794618 -0.03463022 -S 17.39037221 12.50000008 14.79955150 -0.18742890 0.15622282 0.07264925 -16 -Lattice="29.0767433 0.0 0.0 0.0 30.77073836 0.0 0.0 0.0 30.11351831" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-89.09456277 stress="1.7842726968344988e-05 7.465306786231692e-06 -9.401129566151763e-06 7.465306786231692e-06 2.2688366268788336e-05 -6.073612530396999e-08 -9.401129566151763e-06 -6.073612530396999e-08 4.571781852828794e-05" free_energy=-89.09456277 dataset=MAD pbc="T T T" -C 13.52505907 15.22787685 13.45815413 0.07577409 -0.06455051 0.09334154 -C 13.96422722 13.05262350 14.70859449 0.05812239 0.10231926 -0.00048213 -C 14.43411001 14.48591311 14.43922997 -0.10688499 0.00125786 0.05916551 -C 15.61628898 16.71220342 15.60334601 0.11616034 0.10337391 -0.13650380 -H 12.50000006 15.28736746 13.85308268 0.00957609 0.00406075 -0.04581307 -H 12.94861903 13.03729445 15.13221881 0.01747298 -0.00429851 -0.01982241 -H 13.50133884 14.68378927 12.50000009 -0.01998161 0.04131940 0.00720005 -H 13.90321956 16.24097879 13.27640369 -0.04244145 -0.02015069 -0.03489918 -H 13.94224520 12.50000012 13.75768396 -0.00977985 -0.02755048 0.03412199 -H 14.63593866 12.53168906 15.40431643 -0.01094316 -0.02306362 -0.02951257 -H 15.46856109 14.48833938 14.06730634 -0.02171723 -0.00153495 -0.01710562 -H 15.66704011 17.26042751 17.61351822 0.01335806 0.04574209 -0.10781472 -H 16.57674324 18.27073824 16.51609006 -0.05198369 -0.07327520 0.03220543 -N 15.88284450 17.54425926 16.66351501 -0.00620674 -0.10778078 -0.14027234 -O 16.05666992 16.89279965 14.46603582 -0.11997622 -0.03924035 0.42509178 -S 14.52257018 15.35089980 16.06210378 0.09945100 0.06337181 -0.11890046 +Lattice="6.53510038 0.0 0.0 0.0 11.39812977 0.0 0.0 0.0 28.175699277995868" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-87.94728439 dataset=Alexandria index=24 pbc="T T T" +Nb 5.40593809 9.53888132 14.83468113 9.74900000 -0.00000000 -0.00473627 -0.00397030 0.01407460 +Nb 1.12916229 9.53888132 13.34101815 9.74900000 -0.00000000 0.00473627 -0.00397030 -0.01407460 +Nb 5.40593809 3.83981643 13.34101815 9.74900000 -0.00000000 -0.00473627 -0.00397030 -0.01407460 +Nb 1.12916229 3.83981643 14.83468113 9.74900000 -0.00000000 0.00473627 -0.00397030 0.01407460 +Nb 3.26755019 5.14490753 14.08784964 9.65000000 0.00000000 -0.00000000 0.00851812 0.00000000 +Nb 3.26755019 10.84385844 14.08784964 9.65000000 0.00000000 -0.00000000 0.00851812 0.00000000 +Se 1.16715383 10.58799128 15.67569928 3.85300000 -0.00000000 -0.00282658 0.00144485 -0.00160315 +Se 5.36801190 10.58799128 12.50000000 3.85300000 -0.00000000 0.00282658 0.00144485 0.00160315 +Se 1.16715383 4.88892640 12.50000000 3.85300000 -0.00000000 -0.00282658 0.00144485 0.00160315 +Se 5.36801190 4.88892640 15.67569928 3.85300000 -0.00000000 0.00282658 0.00144485 -0.00160315 +Se 3.26755019 8.10446248 14.08784964 3.82800000 -0.00000000 -0.00000000 0.00536860 0.00000000 +Se 3.26755019 2.40528361 14.08784964 3.82800000 -0.00000000 -0.00000000 0.00536860 0.00000000 +Se 0.00000000 1.73780674 14.08784964 3.84800000 0.00000000 -0.00000000 -0.00883583 0.00000000 +Se 0.00000000 7.43687162 14.08784964 3.84800000 0.00000000 -0.00000000 -0.00883583 0.00000000 +8 +Lattice="8.88484334 1.19533281 0.0 0.43966636 4.50282695 0.0 0.0 0.0 29.41225189514379" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-21.01132001 dataset=Alexandria index=25 pbc="T T T" +Au 3.09914601 0.99178400 15.40990724 9.59500000 -0.00000000 -0.00042906 0.00029730 0.00354465 +Au 5.50727084 2.57525554 15.02156223 9.52000000 0.00000000 -0.00168013 -0.00527143 0.00352286 +Au 4.83240507 4.57480572 12.92831173 9.50500000 -0.00000000 0.00020856 0.00326081 -0.00210321 +Br 1.53002809 2.44725199 14.22619762 4.73100000 -0.00000000 0.00318641 -0.00120838 -0.00313006 +Br 8.06064545 3.16661325 15.10655877 4.75700000 0.00000000 -0.00485609 -0.00032157 0.00282574 +Br 4.87137914 3.99857610 16.91225190 4.80500000 0.00000000 -0.00270237 0.00109460 -0.00410337 +F 5.97224931 1.33502807 13.35226095 6.01600000 0.00000000 0.00772444 0.00507830 0.00250959 +F 3.38483184 3.27646931 12.50000000 6.00800000 -0.00000000 -0.00145176 -0.00292962 -0.00306619 +4 +Lattice="4.05153257 1e-08 0.0 2.02e-06 5.77094945 0.0 0.0 0.0 28.483342440497633" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-12.87854312 dataset=Alexandria index=26 pbc="T T T" +Al 0.00000387 0.88058156 14.54270378 0.75400000 0.00000000 -0.00000000 -0.00127502 -0.00088073 +Ag 0.00000335 3.55923209 14.57147994 9.49900000 -0.00000000 0.00000000 0.00227754 -0.00485402 +Te 2.02577008 1.81261974 15.98334244 3.39900000 -0.00000000 -0.00000000 -0.00255338 -0.00115982 +Te 0.00000395 5.25174434 12.50000000 3.39400000 -0.00000000 0.00000000 0.00155086 0.00689456 +5 +Lattice="3.6638217 -0.5858891 0.0 -0.55284814 7.99478493 0.0 0.0 0.0 28.39557589249001" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-18.51969892 dataset=Alexandria index=27 pbc="T T T" +In 2.35097792 4.88404325 14.19778767 11.19400000 0.00900000 0.00687400 0.00085896 -0.00000000 +Co 0.03554813 2.03825342 14.19778785 7.88200000 2.41400000 -0.00123053 0.00174995 0.00000000 +Cl 0.26736224 3.48572958 15.89557589 5.10100000 0.11100000 -0.00080549 -0.00028138 0.00217390 +Cl 0.26736220 3.48572958 12.50000000 5.10100000 0.11100000 -0.00080549 -0.00028138 -0.00217390 +Cl 1.65559202 0.42018932 14.19778767 5.11100000 0.13700000 -0.00403250 -0.00204615 0.00000000 +4 +Lattice="4.49233928 -1.10403355 0.0 -1.37619553 4.79074545 0.0 0.0 0.0 29.750845997243033" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-7.27239525 dataset=Alexandria index=28 pbc="T T T" +Cl -0.27909185 3.31202197 17.25084600 4.99800000 -0.00000000 0.00347562 0.00078021 -0.00064870 +Cl 2.95121728 2.70618714 12.50000000 4.99700000 -0.00000000 -0.00177578 0.00070793 0.00144969 +Cl 1.08624308 0.42419635 13.20328326 4.99700000 -0.00000000 0.00122882 -0.00120116 -0.00372812 +Cl 2.96304398 0.80252968 16.54772325 4.99700000 -0.00000000 -0.00292866 -0.00028698 0.00292713 +7 +Lattice="14.26945235 -1.88e-06 0.0 1.07e-06 3.9863854 0.0 0.0 0.0 29.36116292638307" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-17.36390232 dataset=Alexandria index=29 pbc="T T T" +Rb 3.46809202 0.83441794 13.08871682 7.30900000 0.00300000 0.00026596 0.00159002 -0.00175515 +Rb 10.80135993 0.83441681 13.08871643 7.30900000 0.00300000 -0.00026596 0.00159002 -0.00175515 +Rb 7.13472511 0.83412326 16.86116293 7.32300000 -0.00000000 -0.00000000 -0.00002927 -0.00259902 +In 7.13472626 0.83636245 12.50000000 11.30500000 0.00100000 -0.00000000 -0.00155596 0.00310380 +In 14.26945240 2.83971810 12.94445369 11.24300000 0.08900000 -0.00000000 -0.00259102 0.00165622 +As 5.92360988 2.82764348 14.44208766 2.73300000 -0.00400000 0.00374659 0.00049810 0.00067465 +As 8.34584313 2.82764336 14.44208766 2.73300000 -0.00400000 -0.00374659 0.00049810 0.00067465 +8 +Lattice="4.73236036 0.0 0.0 0.0 6.54071049 0.0 0.0 0.0 28.350084239408908" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-25.93438173 dataset=Alexandria index=30 pbc="T T T" +Be 0.00000000 0.50165719 14.17504212 2.74400000 -0.00000000 0.00000000 0.00000000 0.00000000 +Be 2.36618018 3.77201243 14.17504212 2.74400000 -0.00000000 0.00000000 0.00000000 0.00000000 +Be 0.00000000 3.77201243 14.17504212 2.74400000 -0.00000000 0.00000000 0.00000000 0.00000000 +Be 2.36618018 0.50165719 14.17504212 2.74400000 -0.00000000 0.00000000 0.00000000 0.00000000 +Te 0.00699845 2.13671427 15.85008424 3.42000000 0.00000000 0.00010577 0.00000000 0.00294242 +Te 2.37317863 2.13695536 12.50000000 3.42000000 0.00000000 0.00010577 -0.00000000 -0.00294242 +Te 4.72536191 5.40731060 12.50000000 3.42000000 0.00000000 -0.00010577 -0.00000000 -0.00294242 +Te 2.35918173 5.40706951 15.85008424 3.42000000 0.00000000 -0.00010577 0.00000000 0.00294242 +6 +Lattice="7.7443299 -0.0 0.0 6e-08 7.52117795 0.0 0.0 0.0 25.002090391272155" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-25.28865675 dataset=Alexandria index=31 pbc="T T T" +Mn 7.74432988 7.52117787 12.50000000 11.25400000 4.36200000 -0.00000000 -0.00000000 0.00000000 +Mn 3.87216498 3.76058898 12.50000000 11.25400000 4.36200000 -0.00000000 0.00000000 0.00000000 +I 1.36289366 2.32399660 12.50209024 4.31300000 0.07700000 0.00417811 0.00202370 -0.00000000 +I 6.38143638 5.19718150 12.50209039 4.31300000 0.07700000 -0.00417811 -0.00202370 -0.00000000 +I 5.23505845 1.43659252 12.50208979 4.31300000 0.07700000 0.00417811 -0.00202370 -0.00000000 +I 2.50927159 6.08458543 12.50208964 4.31300000 0.07700000 -0.00417811 0.00202370 -0.00000000 12 -Lattice="29.72102259 0.0 0.0 0.0 29.60716229 0.0 0.0 0.0 29.11575817" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-68.45871899 stress="2.011222082613478e-05 1.2751284555506105e-05 9.190478633153202e-06 1.2751284555506105e-05 3.970509816092306e-05 -2.0175515970180358e-05 9.190478633153202e-06 -2.0175515970180358e-05 5.2746038671943156e-05" free_energy=-68.45871899 dataset=MAD pbc="T T T" -C 13.15068999 13.37320170 13.38132032 0.08746743 0.10524465 0.02096071 -C 15.01051508 14.87913152 14.68140036 -0.01102839 -0.06236536 0.03966383 -C 15.91934858 16.11729061 14.70457272 0.08813938 0.18941764 -0.11276630 -H 12.55982209 13.42328517 14.30571624 -0.02322836 -0.00450210 -0.04208021 -H 12.49999992 13.31193086 12.50000001 0.01154082 -0.00174537 0.02271661 -H 13.81427364 12.50000003 13.43613802 -0.02409589 0.00877974 -0.02155516 -H 16.50158490 15.63189391 16.61575816 -0.00426081 0.07008035 -0.09062125 -H 17.22102267 17.10716226 15.93835559 -0.04966646 -0.08426647 0.00335446 -N 16.59156886 16.31566718 15.86565558 -0.08598501 -0.05397569 -0.14601115 -O 15.99411271 16.85560471 13.70983459 -0.05498066 -0.24622990 0.33924191 -S 14.12564445 14.88036969 13.19161835 0.03688485 -0.13055724 0.17628538 -S 14.93147915 13.76215750 15.89359186 0.02921309 0.21011975 -0.18918883 +Lattice="7.60940572 -3.16e-06 0.0 1.464e-05 8.60439112 0.0 0.0 0.0 32.483416947400784" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-33.42101636 dataset=Alexandria index=32 pbc="T T T" +Na 7.60940401 0.02311753 16.24171050 6.01700000 0.00000000 -0.00000000 -0.00032618 0.00000000 +Na 3.80470847 4.32531458 16.24170668 6.01700000 0.00000000 -0.00000000 -0.00032618 -0.00000000 +In 5.58654128 0.02555152 19.98340930 11.26100000 0.00000000 -0.00223894 -0.00376240 0.00304821 +In 2.02286019 0.02555162 12.50000000 11.26100000 0.00000000 0.00223893 -0.00376240 -0.00304821 +In 5.82757029 4.32774569 19.98341695 11.26100000 0.00000000 0.00223893 -0.00376240 0.00304821 +In 1.78184582 4.32774857 12.50000764 11.26100000 0.00000000 -0.00223894 -0.00376240 -0.00304821 +In 0.00001412 4.31793987 16.24170375 11.26200000 -0.00000000 0.00000002 0.00898612 -0.00000000 +In 3.80470966 0.01574273 16.24171320 11.26200000 -0.00000000 0.00000002 0.00898612 0.00000000 +Te 5.70907724 6.47695924 17.80907874 3.40200000 -0.00000000 0.00018388 -0.00056757 -0.00115109 +Te 1.90034999 6.47697906 14.67434338 3.40200000 -0.00000000 -0.00018388 -0.00056757 0.00115109 +Te 5.70504545 2.17478192 17.80907357 3.40200000 -0.00000000 -0.00018388 -0.00056757 -0.00115109 +Te 1.90436690 2.17476535 14.67433821 3.40200000 -0.00000000 0.00018388 -0.00056757 0.00115109 +6 +Lattice="4.07757031 0.0 0.0 0.0 7.06042053 0.0 0.0 0.0 27.925190529564738" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-21.56392953 dataset=Alexandria index=33 pbc="T T T" +Cs 1.01939258 4.41033842 15.42519053 6.57700000 0.00000000 -0.00012213 -0.00032654 0.00112601 +Cs 3.05793308 0.88012816 15.42519053 6.57700000 0.00000000 0.00012213 -0.00032654 0.00112601 +Sr 1.01939258 2.05530275 12.50000000 8.08100000 0.00400000 -0.00020187 0.00029332 -0.00227461 +Sr 3.05809618 5.58551301 12.50000000 8.08100000 0.00400000 0.00020187 0.00029332 -0.00227461 +N 1.01939258 6.76210675 13.41704612 3.52800000 0.07800000 -0.00004231 0.00003321 0.00114860 +N 3.05821851 3.23189648 13.41704612 3.52800000 0.07800000 0.00004231 0.00003321 0.00114860 12 -Lattice="29.72102259 0.0 0.0 0.0 29.60716229 0.0 0.0 0.0 29.11575817" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-68.45871899 stress="2.011222082613478e-05 1.2751284555506105e-05 9.190478633153202e-06 1.2751284555506105e-05 3.970509816092306e-05 -2.0175515970180358e-05 9.190478633153202e-06 -2.0175515970180358e-05 5.2746038671943156e-05" free_energy=-68.45871899 dataset=MAD pbc="T T T" -C 13.15068999 13.37320170 13.38132032 0.08746743 0.10524465 0.02096071 -C 15.01051508 14.87913152 14.68140036 -0.01102839 -0.06236536 0.03966382 -C 15.91934858 16.11729061 14.70457272 0.08813938 0.18941764 -0.11276630 -H 12.55982209 13.42328517 14.30571624 -0.02322836 -0.00450210 -0.04208021 -H 12.49999992 13.31193086 12.50000001 0.01154083 -0.00174537 0.02271661 -H 13.81427364 12.50000003 13.43613802 -0.02409589 0.00877974 -0.02155516 -H 16.50158490 15.63189391 16.61575816 -0.00426081 0.07008035 -0.09062125 -H 17.22102267 17.10716226 15.93835559 -0.04966646 -0.08426647 0.00335446 -N 16.59156886 16.31566718 15.86565558 -0.08598501 -0.05397569 -0.14601115 -O 15.99411271 16.85560471 13.70983459 -0.05498066 -0.24622990 0.33924191 -S 14.12564445 14.88036969 13.19161835 0.03688485 -0.13055724 0.17628538 -S 14.93147915 13.76215750 15.89359186 0.02921309 0.21011975 -0.18918883 -18 -Lattice="27.01482039 0.0 0.0 0.0 30.80640911 0.0 0.0 0.0 30.80377369" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-109.04158627 stress="9.323435260552768e-06 1.3613979705376563e-07 3.4096053637783805e-06 1.3613979705376563e-07 5.584181471536301e-05 1.0139181778778332e-05 3.4096053637783805e-06 1.0139181778778332e-05 4.303318941551741e-05" free_energy=-109.04158627 dataset=MAD pbc="T T T" -C 13.31559173 16.38782760 13.59265400 -0.03237695 -0.12337614 -0.24478956 -C 13.34459701 17.89441597 13.55611610 -0.00571782 -0.10634934 0.01798771 -C 13.41350506 15.64992415 14.86705632 -0.00050568 0.02437511 -0.01104374 -C 13.41117449 14.25273705 14.83634065 -0.02791935 -0.02835374 -0.22547954 -C 13.50751690 16.31709116 16.18208575 -0.00493458 0.25856297 0.07160006 -C 13.62518428 15.45023454 17.44021722 -0.00916491 0.03949637 -0.11956598 -H 12.49999999 18.30640918 14.12586917 0.00188454 0.01673066 -0.02504333 -H 12.74543530 14.80043526 17.56085373 -0.00020867 0.01089778 0.04564163 -H 13.22325400 14.06097547 12.85099092 0.02281933 -0.04304579 0.05938068 -H 13.31139984 12.49999993 13.77745877 0.00112316 0.08281033 -0.03476570 -H 13.30820210 18.21806594 12.50921966 0.00153796 -0.00883081 0.02675003 -H 13.49494340 13.69539859 15.76961336 -0.00088172 -0.01453497 0.00545897 -H 13.69806000 16.11834484 18.30377360 -0.00005519 0.00053883 -0.00282595 -H 14.23930030 18.27782791 14.06461586 0.00067103 0.02400900 -0.03252401 -H 14.51482040 14.80371307 17.40579246 0.00616776 0.01613278 0.03905879 -N 13.31087251 13.51169258 13.72862617 -0.00058649 0.10183898 0.13681959 -O 13.20952452 15.76391649 12.50000009 0.03598533 0.14861095 0.34871808 -O 13.48797870 17.55294294 16.31765038 0.01216224 -0.39951297 -0.05537773 +Lattice="12.44012627 -0.0 0.0 -4e-08 7.41443542 0.0 0.0 0.0 27.727122211081795" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-37.69461364 dataset=Alexandria index=34 pbc="T T T" +In 10.19250717 5.29758037 15.22712150 11.31900000 -0.00000000 0.00555525 -0.00420807 -0.00011248 +In 2.24761980 2.11685527 15.22712186 11.31900000 -0.00000000 -0.00555525 0.00420807 -0.00011248 +In 3.97244466 5.82407298 15.22712097 11.31900000 -0.00000000 0.00555525 0.00420807 -0.00011248 +In 8.46768356 1.59036303 15.22712221 11.31900000 -0.00000000 -0.00555525 -0.00420807 -0.00011248 +In 0.00000023 3.70721838 12.50000000 11.24600000 0.00000000 0.00000000 -0.00000000 0.00093588 +In 6.22005700 7.41443371 12.50000000 11.24600000 0.00000000 -0.00000000 0.00000000 0.00093588 +Se 10.78801779 0.41910548 15.03409317 3.77000000 -0.00000000 -0.00031303 -0.00215773 -0.00088164 +Se 1.65210981 6.99532942 15.03409300 3.77000000 -0.00000000 0.00031303 0.00215773 -0.00088164 +Se 4.56795439 3.28811223 15.03409300 3.77000000 -0.00000000 -0.00031303 0.00215773 -0.00088164 +Se 7.87217259 4.12632394 15.03409317 3.77000000 -0.00000000 0.00031303 -0.00215773 -0.00088164 +Se 0.00000023 3.70721741 15.19426215 3.79700000 0.00000000 0.00000000 -0.00000000 0.00105236 +Se 6.22006388 0.00000022 15.19426215 3.79700000 0.00000000 0.00000000 0.00000000 0.00105236 +6 +Lattice="5.5239455 0.0 0.0 -2.76197275 4.78387713 0.0 0.0 0.0 26.840281746190993" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-33.61279242 dataset=Alexandria index=35 pbc="T T T" +S -0.00000003 3.18925144 12.50000000 3.68500000 0.00000000 -0.00000000 0.00000000 -0.00184267 +S 2.76197278 1.59462569 12.50000000 3.68500000 0.00000000 -0.00000000 0.00000000 -0.00184267 +S 0.00000000 0.00000000 14.34028175 3.68100000 -0.00000000 -0.00000000 -0.00000000 0.00099797 +Co 4.09113220 0.00000000 12.77892306 8.45000000 0.00000000 -0.00647707 -0.00000000 0.00089579 +Co -2.04556610 3.54302441 12.77892306 8.45000000 0.00000000 0.00323854 -0.00560931 0.00089579 +Co 0.71640665 1.24085272 12.77892306 8.45000000 0.00000000 0.00323854 0.00560931 0.00089579 +5 +Lattice="3.50169014 -5e-08 0.0 1.9e-07 5.47682192 0.0 0.0 0.0 29.83728323211735" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-17.46240271 dataset=Alexandria index=36 pbc="T T T" +In 1.75084515 2.37728984 12.50000000 11.30600000 -0.00000000 -0.00000000 -0.00552323 -0.00022657 +In 3.50169012 0.55586764 17.33728323 11.25800000 -0.00000000 0.00000000 0.00395322 -0.00343138 +As 1.75084519 4.35815320 15.37378378 2.69400000 0.00000000 0.00000000 0.00152696 0.00498604 +As 3.50169019 2.51185335 15.13716962 2.69100000 -0.00000000 0.00000000 0.00100820 0.00084700 +Pb 3.50169028 5.11943520 12.93411831 11.93500000 0.00000000 -0.00000000 -0.00096515 -0.00217508 +7 +Lattice="6.51787236 0.0 0.0 5e-08 4.09149137 0.0 0.0 0.0 28.625954905539853" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-28.32793279 dataset=Alexandria index=37 pbc="T T T" +Al 0.00000010 2.66951056 15.28754293 0.75300000 -0.00000000 -0.00000000 -0.00280910 -0.00153507 +Ni 3.25893612 0.61469601 14.15470508 14.52900000 0.00000000 0.00000000 0.00388146 -0.00732634 +Ni 0.00000007 0.62336207 14.07994869 14.59100000 0.00000000 0.00000000 0.00549121 0.00308691 +Te 4.83131919 0.62334558 16.12595491 3.38500000 0.00000000 0.00115325 -0.00274738 0.00107120 +Te 1.68655351 0.62334595 16.12595453 3.38500000 0.00000000 -0.00115325 -0.00274738 0.00107120 +Te 3.25893602 2.66089073 12.73946142 3.32300000 0.00000000 0.00000000 0.00160751 0.00275236 +Te 0.00000003 2.66937481 12.50000000 3.32300000 0.00000000 -0.00000000 -0.00267632 0.00087975 +12 +Lattice="4.10278058 -4e-08 0.0 8e-07 6.24098964 0.0 0.0 0.0 30.634583629769686" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-32.8531666 dataset=Alexandria index=38 pbc="T T T" +Hg 1.36799195 1.69114229 13.45658051 10.19800000 -0.00000000 -0.00022311 0.00137964 0.00371028 +Hg 3.41938349 0.25116760 17.17803366 10.19800000 -0.00000000 -0.00022311 -0.00137964 -0.00371028 +Hg 3.41900391 4.81204869 13.45710855 10.19800000 -0.00000000 0.00012016 -0.00482913 0.00226332 +Hg 1.36761187 3.37130851 17.17737274 10.19800000 -0.00000000 0.00012016 0.00482913 -0.00226332 +F 1.36663697 5.28754028 18.13447241 6.01600000 -0.00000000 0.00038636 -0.00116705 0.00310795 +F 3.41802638 2.89572667 12.50005757 6.01600000 -0.00000000 0.00038636 0.00116705 -0.00310795 +F 1.36721086 3.63641420 14.39065240 6.02700000 0.00000000 0.00084652 -0.00317022 0.00026742 +F 3.41860151 4.54684033 16.24388398 6.02700000 0.00000000 0.00084652 0.00317022 -0.00026742 +F 1.36850566 1.42604409 16.24394341 6.02700000 -0.00000000 -0.00076863 0.00154855 -0.00101833 +F 3.41989649 0.51636528 14.39057873 6.02700000 -0.00000000 -0.00076863 -0.00154855 0.00101833 +F 1.36760323 6.01586321 12.50000000 6.01600000 -0.00000000 -0.00036131 0.00025717 -0.00399560 +F 3.41899491 2.16744524 18.13458363 6.01600000 -0.00000000 -0.00036131 -0.00025717 0.00399560 +6 +Lattice="3.35912244 0.0 0.0 0.0 7.20727457 0.0 0.0 0.0 28.523034031607462" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-21.6194822 dataset=Alexandria index=39 pbc="T T T" +Te 2.51934183 0.36427656 12.50000000 3.37300000 -0.00000000 0.00000000 0.00274801 0.00796778 +Te 0.83978061 6.84299801 16.02303403 3.37300000 -0.00000000 0.00000000 -0.00274801 -0.00796778 +Te 0.83978061 3.96805006 12.50006854 3.37300000 -0.00000000 -0.00000000 0.00242731 0.00747859 +Te 2.51934180 3.23922451 16.02296568 3.37300000 -0.00000000 0.00000000 -0.00242731 -0.00747859 +Al 0.83978061 1.80188156 14.26143514 0.69300000 -0.00000000 0.00000000 -0.00052766 -0.00002617 +Al 2.51934190 5.40539294 14.26159889 0.69300000 -0.00000000 0.00000000 0.00052766 0.00002617 +12 +Lattice="8.48592114 -3.7e-07 0.0 6.15e-06 8.49220029 0.0 0.0 0.0 28.03286689783821" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-32.56482978 dataset=Alexandria index=40 pbc="T T T" +K 8.48555440 4.24468073 15.53286636 7.57000000 0.00000000 0.00144322 0.00163122 0.00090542 +K 0.00037520 8.49077954 12.50000000 7.57000000 0.00000000 -0.00144322 0.00163122 -0.00090542 +K 4.24259160 0.00142065 12.50001425 7.57000000 0.00000000 0.00144322 -0.00163122 -0.00090542 +K 4.24333346 4.24751909 15.53285211 7.57000000 0.00000000 -0.00144322 -0.00163122 0.00090542 +K 0.00037289 4.24751928 12.50000018 7.57000000 0.00000000 -0.00144322 -0.00163122 -0.00090542 +K 8.48555209 0.00142021 15.53286690 7.57000000 0.00000000 0.00144322 -0.00163122 0.00090542 +K 4.24333577 8.49077927 15.53285229 7.57000000 0.00000000 -0.00144322 0.00163122 0.00090542 +K 4.24259391 4.24468091 12.50001461 7.57000000 0.00000000 0.00144322 0.00163122 -0.00090542 +Se 2.12141436 2.12304998 14.01122998 3.81400000 -0.00000000 0.00004427 -0.00000000 0.00268212 +Se 6.36451285 6.36915011 14.02163674 3.81400000 -0.00000000 -0.00004427 0.00000000 -0.00268212 +Se 6.36440913 2.12304971 14.02163674 3.81400000 -0.00000000 0.00004427 -0.00000000 -0.00268212 +Se 2.12151808 6.36915012 14.01123016 3.81400000 -0.00000000 -0.00004427 0.00000000 0.00268212 +5 +Lattice="5.37934894 -0.20089452 0.0 -1.45722108 7.18354183 0.0 0.0 0.0 29.19454318854665" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-12.47247086 dataset=Alexandria index=41 pbc="T T T" +I 5.21598063 0.60003263 16.69454319 4.28600000 0.00000000 -0.00044209 -0.00052669 0.00007280 +I 5.21598040 0.60003271 12.50000000 4.28600000 0.00000000 -0.00044209 -0.00052669 -0.00007280 +I 1.80415540 4.28753440 14.59727159 4.28000000 0.00000000 -0.00085050 0.00123619 0.00000000 +Ga 2.06065159 7.04225618 14.59727159 11.51900000 0.00000000 0.00400384 0.00059717 0.00000000 +Ga 1.53505228 1.53565692 14.59727159 11.51900000 0.00000000 -0.00226916 -0.00077999 0.00000000 10 -Lattice="27.49392206 0.0 0.0 0.0 29.78077197 0.0 0.0 0.0 28.23400985" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-60.21778425 stress="2.3628537271438386e-05 -5.923329473663982e-06 -1.662633173781985e-05 -5.923329473663982e-06 1.7951497747881755e-05 -3.231223032960637e-06 -1.662633173781985e-05 -3.231223032960637e-06 2.9741040645198763e-05" free_energy=-60.21778425 dataset=MAD pbc="T T T" -C 13.30877115 15.53666864 14.28866460 -0.19553615 0.12854722 0.11245281 -C 14.21325712 13.34059759 14.93851833 0.00144279 0.05761688 -0.04541141 -C 14.26300023 14.39497361 14.11797787 -0.09362813 0.02120721 0.06071068 -H 12.74575584 17.28077211 13.35010061 0.07166004 -0.07785242 -0.02020338 -H 13.46559428 13.31826350 15.73400987 0.03612673 -0.01527271 0.01311042 -H 13.99003947 16.39254540 12.49999998 -0.05931329 0.03981435 0.08723578 -H 14.89844470 12.49999986 14.83493453 -0.01160043 -0.01370740 0.00568600 -H 14.99392202 14.44582785 13.30559421 -0.00240602 0.00010531 0.01119193 -N 13.40627284 16.51049065 13.32031853 -0.02266799 -0.10522226 0.09270617 -O 12.50000004 15.62079515 15.22460424 0.27592245 -0.03523618 -0.31747900 -34 -Lattice="34.47530113 0.0 0.0 0.0 34.34574327 0.0 0.0 0.0 31.05464182" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-216.62611625 stress="4.2773361632116016e-05 2.461904604518868e-05 1.650930968321867e-05 2.461904604518868e-05 4.159348547148642e-05 -6.618795869524649e-06 1.650930968321867e-05 -6.618795869524649e-06 5.3237532549569966e-05" free_energy=-216.62611625 dataset=MAD pbc="T T T" -C 13.28649146 13.48996968 14.27757095 0.06238241 0.07839989 0.02526471 -C 13.64690074 14.57404361 13.44548977 0.06806160 -0.03427682 0.09473365 -C 13.93190875 13.32214196 15.48807467 -0.00756317 0.09557837 -0.06997316 -C 14.65739630 15.44631112 13.81624120 -0.02504234 -0.07033795 0.05125286 -C 14.95612030 14.21304066 15.90339480 0.01528008 -0.01551155 -0.01159657 -C 15.36024219 15.29224779 15.04268248 -0.00116797 -0.03039522 0.02429195 -C 15.58813841 14.05306334 17.16964626 0.02342387 0.08475255 -0.04910072 -C 16.43984693 16.16130191 15.46548770 0.00729750 0.01478744 0.02247304 -C 16.58317662 14.90537322 17.58470801 -0.03589491 -0.00936997 -0.08651826 -C 16.94093716 17.19898093 14.59719836 0.14674929 0.07838767 0.14853165 -C 17.01920506 15.95306848 16.73905689 0.14120021 0.11811425 0.09039659 -C 19.29310146 19.89202276 14.30884825 0.00484399 -0.02428711 -0.02962808 -C 20.84807682 20.82213674 15.99592024 -0.09707347 -0.14375176 0.04352442 -C 21.25628990 20.52411117 17.43576871 -0.03263870 0.02878004 -0.11687017 -H 12.49999987 12.80166656 13.96868688 -0.01264423 -0.00831810 0.00044855 -H 13.12507983 14.72956732 12.50000014 0.00763988 -0.01037455 0.00442911 -H 13.66078946 12.50000000 16.15359677 -0.01316403 0.00326435 -0.00176043 -H 14.89318081 16.27119043 13.14592458 0.01724228 0.01799788 -0.01756300 -H 15.25637087 13.24018718 17.81702251 0.00953324 -0.02697603 0.01855296 -H 16.53235003 17.28003585 13.58239882 -0.01750125 0.00601324 -0.01944694 -H 17.06814206 14.79986653 18.55464168 0.00029825 -0.01582229 0.01140219 -H 17.92036944 18.96643348 13.10594049 0.06454277 0.01704961 0.10965430 -H 18.22097062 17.41252352 16.49534440 -0.05184564 -0.08653830 0.04108438 -H 19.47911122 19.18802775 16.22084280 0.00742010 0.07790300 -0.07880035 -H 20.38738096 20.55572127 18.10966717 0.02223351 0.01334821 0.01759528 -H 20.45448472 21.84574327 15.89750839 -0.00569640 0.00086092 0.00624194 -H 21.73069762 19.53616651 17.52333565 -0.00528418 0.00695066 0.01292227 -H 21.70712410 20.75266148 15.31164673 0.01696649 0.01238284 0.01319958 -H 21.97530126 21.27956468 17.77721946 0.00858899 -0.02481381 0.02338528 -N 17.88897347 18.03124629 14.96290838 -0.12075068 -0.05627793 -0.18132730 -N 18.31676162 18.93985915 14.05060127 0.08856680 0.07901514 0.07261603 -N 19.82216943 19.87549799 15.55440242 -0.00035811 0.07896240 -0.16565580 -O 18.02570803 16.73570699 17.21319388 -0.19742993 -0.09871264 -0.18324444 -S 19.72922988 20.94983971 13.08703380 -0.08821625 -0.15678441 0.17948450 -17 -Lattice="28.89644889 0.0 0.0 0.0 29.62072656 0.0 0.0 0.0 30.32493096" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-104.16854015 stress="2.163479328683012e-05 1.97661166620863e-05 6.989909760640542e-06 1.97661166620863e-05 4.154098189671949e-05 7.364306685556649e-06 6.989909760640542e-06 7.364306685556649e-06 5.554113001322358e-05" free_energy=-104.16854015 dataset=MAD pbc="T T T" -C 13.38495996 13.27821372 16.81376562 0.02161150 0.09300144 -0.05380533 -C 13.91079153 14.44776826 15.97766088 0.08548208 -0.07363583 0.00231437 -C 14.26738556 13.99657529 14.55765384 0.02983632 0.15383421 0.03278115 -C 14.91949201 15.06779850 13.71076888 0.07845977 0.12678628 -0.24890375 -C 15.15770219 15.07420575 16.61211727 -0.03858322 0.05578445 -0.14292173 -C 15.77736169 16.17454288 15.77974886 0.14025390 0.21450891 -0.05463099 -H 12.50000014 12.82391057 16.34518509 0.00601089 0.00760356 0.03868331 -H 13.13008230 15.22282005 15.91210414 -0.04387402 0.01450716 -0.00075441 -H 13.10898674 13.60913944 17.82493104 -0.01177660 -0.03691427 -0.00667101 -H 13.38965563 13.63997373 14.00280646 0.02766764 -0.01109627 -0.01823748 -H 14.15857482 12.49999993 16.90571688 -0.03514017 -0.01745856 0.03023700 -H 14.95640289 15.49768143 17.60449912 0.02254075 -0.01375732 0.00117859 -H 14.97682227 13.15103062 14.61113943 0.00875675 0.00324853 -0.03448673 -H 15.92790410 14.29280506 16.74131936 0.03422772 0.01884517 0.02700830 -O 14.88336451 15.11749141 12.49999992 0.00853975 -0.02461980 0.41334353 -O 15.63779675 16.08608176 14.37648754 -0.12900310 -0.19293508 0.15231604 -O 16.39644875 17.12072663 16.21629929 -0.20500997 -0.31770256 -0.13745084 +Lattice="6.42669698 -2e-08 0.0 -9e-08 6.42622515 0.0 0.0 0.0 27.95228888861152" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-49.24777303 dataset=Alexandria index=42 pbc="T T T" +Mn -0.00000001 5.01938334 13.34510274 11.65500000 2.91000000 0.00000000 -0.00026770 0.00187621 +Mn 3.21334853 1.80626626 13.34510884 11.65500000 2.91000000 0.00000000 -0.00026770 0.00187621 +As 4.82011343 3.41217523 12.50000018 2.69200000 -0.04300000 0.00181098 0.00008244 0.00017625 +As 1.60658352 3.41217518 12.50000000 2.69200000 -0.04300000 -0.00181098 0.00008244 0.00017625 +As 1.60676550 0.19906498 12.50000180 2.69200000 -0.04300000 0.00181098 0.00008244 0.00017625 +As 4.81993167 0.19906497 12.50000180 2.69200000 -0.04300000 -0.00181098 0.00008244 0.00017625 +Pb 4.82010733 3.41044330 15.45228709 11.98800000 -0.03400000 0.00015741 0.00005141 -0.00111436 +Pb 1.60658962 3.41044324 15.45228691 11.98800000 -0.03400000 -0.00015741 0.00005141 -0.00111436 +Pb 1.60675856 0.19733157 15.45228889 11.98800000 -0.03400000 0.00015741 0.00005141 -0.00111436 +Pb 4.81993854 0.19733143 15.45228889 11.98800000 -0.03400000 -0.00015741 0.00005141 -0.00111436 +6 +Lattice="10.91063748 0.0 0.0 0.0 2.24971977 0.0 0.0 0.0 26.62743920600159" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-40.35932366 dataset=Alexandria index=43 pbc="T T T" +Cr 9.77720936 2.24394881 12.50000000 11.02100000 1.14900000 -0.00518473 0.00241513 0.00254400 +Cr 1.13331901 1.11908893 12.50000000 11.02100000 1.14900000 0.00518473 0.00241513 0.00254400 +N 5.81836366 1.12924054 13.83236202 3.76600000 -0.02300000 -0.00618070 -0.00163383 -0.00170459 +N 5.09227382 0.00433566 13.83236202 3.76600000 -0.02300000 0.00618070 -0.00163383 -0.00170459 +P 8.59469080 1.12021295 14.12743921 2.45400000 -0.03100000 0.00063286 -0.00078130 -0.00083942 +P 2.31594668 2.24507284 14.12743921 2.45400000 -0.03100000 -0.00063286 -0.00078130 -0.00083942 12 -Lattice="28.34898121 0.0 0.0 0.0 26.77641103 0.0 0.0 0.0 29.98635184" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-69.20731219 stress="5.091626537358097e-05 1.6938956446917092e-06 2.3312598320995298e-06 1.6938956446917092e-06 1.4255875228409775e-05 -4.55193260550666e-08 2.3312598320995298e-06 -4.55193260550666e-08 4.870029869805475e-05" free_energy=-69.20731219 dataset=MAD pbc="T T T" -C 13.53868617 13.35634614 17.09259778 0.02464347 -0.00092790 -0.19390329 -C 14.71950402 13.38977167 14.94488890 0.15636358 -0.02151302 0.08524380 -H 12.49999991 13.29318996 17.43792210 0.02747776 -0.00836513 -0.00236712 -H 12.68790603 13.50049132 15.11447731 0.08979282 -0.02062429 0.00591262 -H 13.03977104 12.94596738 12.49999998 0.01755605 0.07701115 0.02979903 -H 13.99716007 14.27641093 17.48593985 -0.01403407 -0.01569446 -0.00113003 -H 14.10287683 12.50000010 17.48635186 -0.01629920 0.02479000 0.01221372 -H 15.33029473 13.90723491 13.09264034 -0.06333812 -0.05327709 0.06383824 -N 13.54428765 13.33316874 15.63350688 0.13943391 0.03943103 0.01530948 -N 14.60616083 13.32785845 13.52663761 0.02667272 0.07244430 0.17123551 -O 13.32396759 13.73525244 13.00066380 0.01867566 -0.08810861 0.00421824 -O 15.84898130 13.40697042 15.45607673 -0.40694457 -0.00516599 -0.19037021 -3 -Lattice="26.00670571 0.0 0.0 0.0 25.65467537 0.0 0.0 0.0 26.15226433" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-14.23204336 stress="6.187226721015451e-06 -4.813826328428722e-07 -2.786877515270756e-06 -4.813826328428722e-07 6.367250568733303e-06 -6.717112121275563e-07 -2.786877515270756e-06 -6.717112121275563e-07 6.7017892163715194e-06" free_energy=-14.23204336 dataset=MAD pbc="T T T" -H 12.50000009 12.49999993 13.65226446 0.03102119 0.05030821 -0.05436968 -H 13.50670562 12.67049603 12.49999987 -0.05938168 0.03805900 0.04781746 -O 12.83828023 13.15467544 13.01625656 0.02836048 -0.08836722 0.00655222 -3 -Lattice="25.52016102 0.0 0.0 0.0 25.46294928 0.0 0.0 0.0 26.52309069" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-14.23203302 stress="5.134983180501046e-06 1.5129979856962348e-06 5.741626659991269e-07 1.5129979856962348e-06 5.1229557924154684e-06 -5.163350839478185e-07 5.741626659991269e-07 -5.163350839478185e-07 9.264421791767542e-06" free_energy=-14.23203302 dataset=MAD pbc="T T T" -H 12.80728668 12.96294940 12.50000004 -0.02400699 -0.03763869 0.07272417 -H 13.02016106 12.89141201 14.02309065 -0.04053733 -0.02898649 -0.06270715 -O 12.49999996 12.49999988 13.29937205 0.06454432 0.06662518 -0.01001701 -3 -Lattice="26.09881854 0.0 0.0 0.0 25.94734346 0.0 0.0 0.0 25.53200653" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-14.23200931 stress="7.86104967235832e-06 -1.3789366111813883e-06 4.195604849509985e-07 -1.3789366111813883e-06 6.7870295065037064e-06 -2.075900969232268e-06 4.195604849509985e-07 -2.075900969232268e-06 4.847162228670065e-06" free_energy=-14.23200931 dataset=MAD pbc="T T T" -H 12.49999991 13.44734334 12.51685939 0.07805540 -0.01585980 0.00162546 -H 13.59881863 12.50000012 13.03200643 -0.01701463 0.06984744 -0.04567055 -O 13.46263343 13.30384415 12.50000010 -0.06104077 -0.05398764 0.04404509 -3 -Lattice="25.24712862 0.0 0.0 0.0 26.25672996 0.0 0.0 0.0 25.89763576" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-14.23199298 stress="3.7694907799768096e-06 -3.266431385939744e-07 1.0118484934516903e-06 -3.266431385939744e-07 8.620847302779468e-06 -1.2212074340611923e-06 1.0118484934516903e-06 -1.2212074340611923e-06 7.195966942922452e-06" free_energy=-14.23199298 dataset=MAD pbc="T T T" -H 12.50000007 13.75673001 12.49999994 0.02000134 -0.02829778 0.07240920 -H 12.73359837 12.49999995 13.35807925 -0.00015425 0.08489087 -0.00131233 -O 12.74712855 13.47262274 13.39763582 -0.01984709 -0.05659309 -0.07109687 -34 -Lattice="30.83922738 0.0 0.0 0.0 32.24724485 0.0 0.0 0.0 33.36444649" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-196.11802505 stress="1.8637589397035346e-05 -2.626801530719228e-06 3.327535760282142e-07 -2.626801530719228e-06 3.142593603373095e-05 3.2603708805785116e-06 3.327535760282142e-07 3.2603708805785116e-06 2.6226715241306312e-05" free_energy=-196.11802505 dataset=MAD pbc="T T T" -C 13.59217791 14.69926775 19.81311454 0.04713529 -0.00162386 -0.06294927 -C 14.64740252 14.55406711 18.71732936 -0.03893882 0.00486248 -0.03245335 -C 14.84329514 13.06319604 18.37600407 -0.03531530 0.11568635 0.02967712 -C 15.34507374 18.68744253 14.44846421 -0.00426452 -0.11990484 0.06809960 -C 15.38515887 16.50385420 15.64147205 0.00391451 0.06965355 -0.03057328 -C 15.43171161 15.40687323 16.65746649 -0.00347292 0.08344347 0.10173134 -C 15.40162363 17.61767533 13.58282064 -0.01439290 0.02634338 0.11643452 -C 15.42071619 16.36930838 14.27010822 0.00953658 0.11112041 0.01735267 -C 15.80002512 16.66274412 19.63749844 0.00576619 -0.08249314 -0.03184349 -C 16.00443646 15.27277693 19.00490220 0.03107830 0.03626434 -0.00534540 -C 16.95712280 14.46474676 19.88096915 -0.04236646 0.04321534 -0.08500857 -H 12.49999989 15.45895673 16.76683048 0.02503033 -0.07664505 -0.02898373 -H 12.67893433 14.16764257 19.51070354 -0.01517894 0.01622684 0.04192067 -H 13.34408681 15.75415413 19.98341102 -0.04036061 -0.03737648 0.02954499 -H 13.91735998 12.66634564 17.94002184 0.02266336 -0.02564235 -0.00322604 -H 13.95071816 14.25596358 20.75320954 -0.04401692 0.00295769 0.01152787 -H 15.06545446 12.49999984 19.29255511 -0.02446149 -0.03212334 -0.03881087 -H 15.10299382 17.26987719 19.04665080 0.01242402 0.02578533 0.03544144 -H 15.32168002 19.74724501 14.21010493 -0.00572972 -0.01419255 0.00543151 -H 15.39953334 16.56246583 20.65587878 0.02635548 0.05052076 0.01216582 -H 15.43393944 17.72459623 12.49999989 -0.01452288 -0.00830565 -0.00502313 -H 15.45938272 15.39630871 13.78200572 0.01601385 0.00185148 -0.01558039 -H 15.53443985 14.44945028 16.11430665 0.02521831 0.02476568 0.00083729 -H 15.66959153 12.90356766 17.67101432 -0.03729856 -0.05787391 0.02114173 -H 16.48691432 14.32029619 20.86444660 0.05026852 -0.01239980 0.01126738 -H 16.76563032 17.18243781 19.68558562 -0.00684673 0.00297542 0.00623737 -H 17.19479271 13.48748626 19.45081736 0.04086301 0.00992725 0.03348063 -H 17.89564406 15.01751194 20.02920339 -0.01364830 -0.02546585 0.01220157 -H 18.33922749 15.08388838 17.06754623 -0.03299834 -0.05520963 -0.00685837 -N 14.23762135 15.37880201 17.53843001 0.18508432 -0.11338814 -0.00937075 -N 16.57179005 15.54494626 17.61619353 -0.15366484 -0.07427903 0.00883494 -O 13.16152630 14.74368091 16.80802456 -0.04448744 0.09156478 0.01455021 -O 17.54844494 14.53632822 17.22423568 0.05675140 0.08234563 0.00716140 -S 15.31910063 18.17540788 16.09284197 0.01386222 -0.06258657 -0.22901341 -21 -Lattice="29.92804267 0.0 0.0 0.0 29.07678357 0.0 0.0 0.0 34.00398809" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-140.24620724 stress="3.491593203505071e-05 1.8533468541797364e-05 7.430435474745383e-06 1.8533468541797364e-05 4.277725633381056e-05 -6.510792795610366e-06 7.430435474745383e-06 -6.510792795610366e-06 4.895101387813236e-05" free_energy=-140.24620724 dataset=MAD pbc="T T T" -C 13.07680176 13.38564532 15.20007681 0.06064072 0.07939226 -0.01264505 -C 13.40578667 13.63980810 13.86579228 0.04265382 0.06571145 0.06904821 -C 13.48454112 14.27172948 16.20964672 -0.00368423 0.01302967 0.02168338 -C 14.18238496 14.75742661 13.53772759 -0.04197753 -0.02546621 0.10382977 -C 14.26900868 15.39497028 15.88194110 0.00267334 0.01767568 0.02661774 -C 14.41816795 14.38331658 18.77732934 -0.01244364 0.03783559 -0.04571950 -C 14.63249344 15.61706020 14.54338907 -0.08536113 -0.07565531 0.00063135 -C 14.81027769 13.60418119 19.87281304 0.05710521 0.08207057 -0.01580223 -C 15.19253780 15.52654592 18.47343264 0.12052076 0.04543381 0.04876518 -C 15.90200540 14.01336190 20.64307206 -0.02051868 0.07356674 -0.09402663 -C 16.57835342 15.18112129 20.27871491 -0.12836730 0.03224786 -0.16103685 -H 12.50000009 12.49999993 15.46947069 -0.01267182 0.00750715 -0.00109651 -H 13.07136473 12.95375942 13.08737707 -0.00978933 0.00324217 -0.00387600 -H 14.25442774 12.69869700 20.11922668 0.00102053 -0.00799767 0.00018325 -H 14.45220452 14.95350241 12.50000000 0.01041722 0.00054759 -0.00680501 -H 15.26092757 16.47377361 14.29688328 0.00943271 -0.00257304 0.01079190 -H 16.22711941 13.43098998 21.50398809 -0.00026617 -0.00578402 0.03347967 -H 17.42804258 15.54354944 20.86140045 0.00444949 0.00912296 0.00547395 -N 16.24935864 15.91823026 19.20053006 -0.14883332 -0.21041465 0.06963139 -S 12.95304122 13.97135002 17.87629133 0.19396870 0.07878151 -0.07340032 -S 14.79868925 16.57678364 17.09442029 -0.03896935 -0.21827409 0.02427230 -13 -Lattice="29.40516455 0.0 0.0 0.0 28.83011078 0.0 0.0 0.0 28.01115193" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-75.12696402 stress="4.267065759944961e-05 9.904045405478933e-06 -4.428244619159032e-06 9.904045405478933e-06 2.959198092425442e-05 -9.002284649989572e-06 -4.428244619159032e-06 -9.002284649989572e-06 2.385467963008739e-05" free_energy=-75.12696402 dataset=MAD pbc="T T T" -C 14.19024139 15.59106819 14.47387173 0.01334439 -0.07476452 -0.08701729 -C 14.47561910 14.41560460 13.52839591 -0.05745007 -0.08458486 0.14678091 -C 15.81679189 13.77706954 13.95226934 0.26352974 -0.03773566 0.05668390 -H 12.49999989 13.84872419 13.84873396 0.06751811 -0.07401999 -0.02816540 -H 13.24395408 16.07954396 14.19750082 0.02227212 0.02271418 0.01548967 -H 14.67116609 12.50000000 14.68721446 0.09090715 0.00522738 0.00210749 -H 13.30028967 12.85681443 12.79392866 -0.02659160 0.06183613 0.06233339 -H 14.11625476 15.23112368 15.51115185 -0.02397858 0.05681564 -0.02454949 -H 14.60574342 14.78873370 12.50000008 0.00196666 0.00597425 0.00990320 -H 14.99791363 16.33011078 14.41434243 -0.00649569 -0.01002463 0.01331045 -N 13.39902281 13.40583949 13.65021837 0.08506960 0.07444791 -0.05258721 -O 15.66305463 12.64912231 14.69744441 -0.06480907 0.22558853 -0.20126930 -O 16.90516466 14.26344995 13.68906199 -0.36528278 -0.17147436 0.08697971 +Lattice="8.29508591 0.0 0.0 -4.14754296 7.18375513 0.0 0.0 0.0 27.77814168788423" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-29.35148198 dataset=Alexandria index=44 pbc="T T T" +Na -1.85088659 5.85757373 12.50000000 6.08200000 -0.00000000 0.00211247 -0.00121964 -0.00305252 +Na 0.00017859 2.65205346 12.50000000 6.08200000 -0.00000000 -0.00000000 0.00243927 -0.00305252 +Na 1.85070799 5.85788307 12.50000000 6.08200000 -0.00000000 -0.00211247 -0.00121964 -0.00305252 +Na 5.99825094 1.32587206 12.50000000 6.08200000 -0.00000000 -0.00211247 0.00121964 -0.00305252 +Na 2.29665637 1.32618140 12.50000000 6.08200000 -0.00000000 0.00211247 0.00121964 -0.00305252 +Na 4.14772155 4.53170167 12.50000000 6.08200000 -0.00000000 0.00000000 -0.00243927 -0.00305252 +Na -0.00000004 4.78917011 15.27814169 6.06600000 -0.00500000 0.00000000 0.00000000 0.01121959 +Na 4.14754299 2.39458502 15.27814169 6.06600000 -0.00500000 -0.00000000 0.00000000 0.01121959 +Na 0.00000000 0.00000000 14.88392473 6.06900000 0.00400000 -0.00000000 0.00000000 -0.01282275 +N -0.00000004 4.78917011 13.08483704 3.49700000 0.28000000 0.00000000 0.00000000 0.00157044 +N 4.14754299 2.39458502 13.08483704 3.49700000 0.28000000 -0.00000000 0.00000000 0.00157044 +N 0.00000000 0.00000000 12.62443419 3.44600000 -0.03600000 -0.00000000 0.00000000 0.00555781 +2 +Lattice="4.68729172 0.0 0.0 0.0 6.39921518 0.0 0.0 0.0 24.999999999999996" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-5.57440364 dataset=Alexandria index=45 pbc="T T T" +Mg 4.48618727 0.38299821 12.50000000 6.27200000 -0.00000000 0.00000000 0.00000000 0.00000000 +Se 2.14248694 0.38299821 12.50000000 3.91000000 0.00000000 -0.00000000 0.00000000 0.00000000 +8 +Lattice="14.07879681 1.1e-07 0.0 -2.9e-07 3.51261418 0.0 0.0 0.0 28.750332806725194" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-30.56050273 dataset=Alexandria index=46 pbc="T T T" +Mn 9.29661183 0.96256820 14.37516659 11.30600000 3.89000000 -0.00088746 -0.00000000 -0.00000000 +Mn 2.25721328 2.71887530 14.37516622 11.30600000 3.89000000 -0.00088746 -0.00000000 0.00000000 +I 10.45568975 2.71935077 16.25033281 4.27000000 -0.08400000 0.00101159 -0.00040530 -0.00229529 +I 10.45568932 2.71839973 12.50000000 4.27000000 -0.08400000 0.00101159 0.00040530 0.00229529 +I 3.41629135 0.96304359 16.25033281 4.27000000 -0.08400000 0.00101159 -0.00040530 -0.00229529 +I 3.41629135 0.96209265 12.50000000 4.27000000 -0.08400000 0.00101159 0.00040530 0.00229529 +Br 0.36467793 0.96256806 14.37516659 4.84800000 0.02400000 -0.00113572 -0.00000000 -0.00000000 +Br 7.40407619 2.71887531 14.37516622 4.84800000 0.02400000 -0.00113572 -0.00000000 0.00000000 +10 +Lattice="3.73372091 0.0 0.0 0.0 5.12324431 0.0 0.0 0.0 28.424298059769264" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-70.73275657 dataset=Alexandria index=47 pbc="T T T" +Co 0.00009219 3.98811519 15.37897439 8.58100000 0.47600000 0.00000000 0.00000000 0.00192753 +Co 3.73362872 3.98811519 13.04532367 8.58100000 0.47600000 -0.00000000 0.00000000 -0.00192753 +Co 0.00009219 1.42649304 13.04532367 8.58100000 0.47600000 0.00000000 0.00000000 -0.00192753 +Co 3.73362872 1.42649304 15.37897439 8.58100000 0.47600000 0.00000000 0.00000000 0.00192753 +Co 1.86686046 2.70742574 14.21214903 8.40800000 0.97100000 0.00000000 0.00000000 0.00000000 +Co 1.86686046 0.14580359 14.21214903 8.40800000 0.97100000 0.00000000 0.00000000 0.00000000 +N 1.06236308 2.70719602 15.92429806 3.62600000 -0.00600000 -0.00164577 0.00000000 -0.00150491 +N 2.67135783 2.70719602 12.50000000 3.62600000 -0.00600000 0.00164577 0.00000000 0.00150491 +N 1.06236308 0.14557386 12.50000000 3.62600000 -0.00600000 -0.00164577 -0.00000000 0.00150491 +N 2.67135783 0.14557386 15.92429806 3.62600000 -0.00600000 0.00164577 -0.00000000 -0.00150491 +20 +Lattice="10.71966993 2e-08 0.0 -9.8e-07 10.71967003 0.0 0.0 0.0 28.479840442388305" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-106.62493244 dataset=Alexandria index=48 pbc="T T T" +Ho 2.49331529 7.85314430 13.78200918 8.06800000 -0.00000000 -0.00277288 -0.00277288 -0.00216842 +Ho 8.22636041 2.86651900 13.78200918 8.06800000 -0.00000000 0.00277288 0.00277288 -0.00216842 +Ho 2.86651637 2.49331850 13.78197591 8.06800000 -0.00000000 0.00277288 -0.00277288 -0.00216842 +Ho 7.85314111 8.22636323 13.78204263 8.06800000 -0.00000000 -0.00277288 0.00277288 -0.00216842 +Ho 5.35982071 0.00001427 14.27801567 7.99400000 -0.00000000 -0.00000000 0.00000000 -0.00335795 +Ho 0.00001141 5.35982312 14.27801549 7.99400000 -0.00000000 0.00000000 0.00000000 -0.00335795 +Ho 0.00000397 0.00000086 12.50000000 7.99500000 0.00000000 -0.00000000 0.00000000 0.00159115 +Ho 5.35983372 5.35983095 12.50000000 7.99500000 0.00000000 0.00000000 0.00000000 0.00159115 +Se 8.00112775 0.14323282 12.77710687 3.91000000 0.00000000 -0.00028917 0.00137803 0.00118120 +Se 2.71854913 10.57642855 12.77707730 3.91000000 0.00000000 0.00028917 -0.00137803 0.00118120 +Se 10.57642686 8.00112528 12.77712258 3.91000000 0.00000000 -0.00137803 -0.00028917 0.00118120 +Se 0.14323191 2.71854723 12.77706141 3.91000000 0.00000000 0.00137803 0.00028917 0.00118120 +Se 2.64128707 5.21660286 12.77706160 3.91000000 0.00000000 -0.00028917 -0.00137803 0.00118120 +Se 8.07837931 5.50307716 12.77712258 3.91000000 0.00000000 0.00028917 0.00137803 0.00118120 +Se 5.21660143 8.07837733 12.77710687 3.91000000 0.00000000 -0.00137803 0.00028917 0.00118120 +Se 5.50307642 2.64128501 12.77707730 3.91000000 0.00000000 0.00137803 -0.00028917 0.00118120 +Se 1.48718807 6.84697688 15.97982400 3.87100000 0.00000000 -0.00180032 -0.00180032 0.00068941 +Se 9.23252794 3.87264622 15.97982400 3.87100000 0.00000000 0.00180032 0.00180032 0.00068941 +Se 3.87264603 1.48718882 15.97980699 3.87100000 0.00000000 0.00180032 -0.00180032 0.00068941 +Se 6.84697575 9.23252829 15.97984044 3.87100000 0.00000000 -0.00180032 0.00180032 0.00068941 +16 +Lattice="8.28569541 -0.33180754 0.0 -0.75335723 4.35048219 0.0 0.0 0.0 32.08558764442058" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-55.49858026 dataset=Alexandria index=49 pbc="T T T" +Ag 0.35461794 1.87592067 19.19566218 9.40300000 0.00000000 0.00258574 -0.00004802 0.00006297 +Ag 7.10582516 2.16568893 12.96482719 9.39600000 -0.00000000 -0.00179980 0.00232317 -0.00046418 +Ag 3.33965042 0.15635615 19.12076620 9.39600000 -0.00000000 -0.00179980 0.00232317 0.00046418 +Ag 4.12079809 3.88524878 12.88993761 9.40300000 0.00000000 0.00258574 -0.00004802 -0.00006297 +Ag -0.37951999 2.25920395 16.09448724 9.38600000 -0.00000000 -0.00092868 0.00277022 -0.00213927 +Ag 4.14007444 -0.08193370 15.99107832 9.38600000 -0.00000000 -0.00092868 0.00277022 0.00213927 +S 5.51624360 0.02292134 18.08655511 3.62200000 -0.00000000 -0.00009464 0.00052549 0.00124596 +S 1.95659998 4.10607639 13.93419190 3.62600000 -0.00000000 0.00145949 0.00176810 -0.00001613 +S 6.47612269 1.76493098 18.15141121 3.62600000 -0.00000000 0.00145949 0.00176810 0.00001613 +S 0.99672201 2.36406783 13.99905815 3.62200000 -0.00000000 -0.00009464 0.00052549 -0.00124596 +F 0.38242258 4.14629634 19.58558764 6.03300000 0.00000000 0.00256328 -0.00461721 -0.00043909 +F 7.18001933 -0.07792758 12.76796598 6.03300000 0.00000000 -0.00299117 -0.00307654 -0.00171406 +F 2.66048446 2.26322105 19.31762012 6.03300000 0.00000000 -0.00299117 -0.00307654 0.00171406 +F 4.90195663 1.80514343 12.50000000 6.03300000 0.00000000 0.00256328 -0.00461721 0.00043909 +F 0.04269214 0.08756168 16.12475951 6.02300000 0.00000000 -0.00079421 0.00035478 0.00089030 +F 3.80889078 2.09690085 15.96082681 6.02300000 0.00000000 -0.00079421 0.00035478 -0.00089030 +20 +Lattice="6.92104527 0.0 -0.23458142 0.0 6.6326784 0.0 -0.26896423 0.0 8.8264614" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-189.17562168 dataset=Alexandria index=50 pbc="T T T" +Hf 4.24772012 1.00889903 8.04040405 8.28300000 0.00000000 -0.00190666 0.00412876 -0.00117138 +Hf 4.48561586 1.06071683 4.85168707 8.33200000 -0.00000000 0.00316049 -0.00185785 -0.00313201 +Hf 4.93764294 2.87086245 2.08398675 8.30000000 -0.00000000 0.00066292 0.00120910 0.00258641 +Hf 1.71443810 3.76181595 6.50789323 8.30000000 -0.00000000 -0.00066292 -0.00120910 -0.00258641 +Hf 2.16646518 5.57196157 3.74019291 8.33200000 -0.00000000 -0.00316049 0.00185785 0.00313201 +Hf 2.40436092 5.62377937 0.55147593 8.28300000 0.00000000 0.00190666 -0.00412876 0.00117138 +Hf 0.92167960 2.30744017 3.74446406 8.28300000 0.00000000 -0.00190666 -0.00412876 -0.00117138 +Hf 1.15957534 2.25562237 0.55574708 8.33200000 -0.00000000 0.00316049 0.00185785 -0.00313201 +Hf 1.34263819 0.44547675 6.61450816 8.30000000 -0.00000000 0.00066292 -0.00120910 0.00258641 +Hf 5.30944285 6.18720165 1.97737182 8.30000000 -0.00000000 -0.00066292 0.00120910 -0.00258641 +Hf 5.49250570 4.37705603 8.03613290 8.33200000 -0.00000000 -0.00316049 -0.00185785 0.00313201 +Hf 5.73040144 4.32523823 4.84741592 8.28300000 0.00000000 0.00190666 0.00412876 0.00117138 +Cu 3.32604052 3.31633920 4.29593999 15.42000000 0.00000000 -0.00000000 -0.00000000 0.00000000 +Cu 0.00000000 0.00000000 0.00000000 15.42000000 0.00000000 -0.00000000 -0.00000000 0.00000000 +Ir 3.60999603 5.63744600 6.23216905 8.45100000 0.00000000 0.00152602 0.00253661 0.00260329 +Ir 3.46052263 3.31633920 -0.11729071 8.61000000 0.00000000 -0.00000000 -0.00000000 0.00000000 +Ir 3.04208501 0.99523240 2.35971093 8.45100000 0.00000000 -0.00152602 -0.00253661 -0.00260329 +Ir 0.28395551 4.31157160 1.93622906 8.45100000 0.00000000 0.00152602 -0.00253661 0.00260329 +Ir -0.13448212 0.00000000 4.41323070 8.61000000 0.00000000 -0.00000000 -0.00000000 0.00000000 +Ir 6.36812553 2.32110680 6.65565092 8.45100000 0.00000000 -0.00152602 0.00253661 -0.00260329 +8 +Lattice="6.89271549 0.0 0.0 0.0 6.89271549 0.0 3.44635775 3.44635775 6.16290532" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-24.62783504 dataset=Alexandria index=51 pbc="T T T" +Pb 5.04989052 1.72317887 1.54072633 11.98000000 -0.00000000 -0.01450995 0.00000000 0.00000000 +Pb 1.84282497 5.16953662 1.54072633 11.99000000 -0.00000000 0.01450995 0.00000000 0.00000000 +Pb 5.16953662 5.28918272 4.62217899 11.97000000 -0.00000000 -0.00000000 0.01450995 0.00000000 +Pb 8.61589437 8.49624827 4.62217899 11.96000000 0.00000000 0.00000000 -0.01450995 0.00000000 +As 3.44635774 3.44635774 0.00000000 2.71700000 -0.00000000 -0.00000000 0.00000000 0.00000000 +As 3.44635775 6.89271549 3.08145266 2.72300000 -0.00000000 0.00000000 0.00000000 0.00000000 +Cd 0.00000000 0.00000000 0.00000000 10.32200000 -0.00000000 0.00000000 0.00000000 0.00000000 +Cd 6.89271549 3.44635775 3.08145266 10.32300000 -0.00000000 -0.00000000 0.00000000 0.00000000 +4 +Lattice="3.78957474 0.0 0.0 0.0 2.9643778 0.14014062 0.0 1.8720327 5.83181811" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-32.51780809 dataset=Alexandria index=52 pbc="T T T" +Cr 0.00000000 0.13417433 0.10089624 10.94600000 0.09900000 0.00000000 -0.01372254 0.00536201 +Cr 1.89478737 0.98348319 1.19834692 10.88100000 -0.07700000 0.00000000 0.00333687 0.00214319 +In 0.00000000 2.36155519 2.88510199 11.61800000 0.00100000 0.00000000 -0.00133902 -0.00275978 +Ta 1.89478737 3.77540302 4.77359295 8.92800000 0.00200000 0.00000000 0.01172469 -0.00474542 +10 +Lattice="5.56450836 0.0 0.0 0.0 5.56450836 0.0 0.0 0.0 3.34095952" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-78.29827172 dataset=Alexandria index=53 pbc="T T T" +B 2.14718218 4.92943636 0.00000000 1.80100000 -0.10800000 -0.00327016 -0.00327016 0.00000000 +B 4.92943636 3.41732618 0.00000000 1.79800000 -0.11200000 -0.00327016 0.00327016 0.00000000 +B 3.41732618 0.63507200 0.00000000 1.80100000 -0.10800000 0.00327016 0.00327016 -0.00000000 +B 0.63507200 2.14718218 0.00000000 1.79800000 -0.11200000 0.00327016 -0.00327016 -0.00000000 +Mn 0.91687818 3.69913236 1.67047976 11.70600000 2.80200000 0.02761886 0.02761886 -0.00000000 +Mn 3.69913236 4.64763018 1.67047976 11.69400000 2.76000000 0.02761886 -0.02761886 -0.00000000 +Mn 4.64763018 1.86537600 1.67047976 11.70500000 2.80100000 -0.02761886 -0.02761886 -0.00000000 +Mn 1.86537600 0.91687818 1.67047976 11.69400000 2.76100000 -0.02761886 0.02761886 0.00000000 +Pt 0.00000000 0.00000000 0.00000000 9.06700000 0.17400000 0.00000000 0.00000000 -0.00000000 +Pt 2.78225418 2.78225418 0.00000000 9.06400000 0.17500000 0.00000000 0.00000000 -0.00000000 +5 +Lattice="4.64964231 0.0 0.0 0.0 4.64964231 0.0 0.0 0.0 4.64964231" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-26.63968965 dataset=Alexandria index=54 pbc="T T T" +As 2.32482115 2.32482115 2.32482115 2.54300000 0.08800000 0.00000000 0.00000000 0.00000000 +Fe 0.00000000 2.32482115 0.00000000 12.73200000 2.21100000 0.00000000 0.00000000 0.00000000 +Fe 0.00000000 0.00000000 2.32482115 12.71600000 2.12500000 0.00000000 0.00000000 0.00000000 +Fe 2.32482115 0.00000000 0.00000000 12.96700000 2.08400000 0.00000000 0.00000000 0.00000000 +La 0.00000000 0.00000000 0.00000000 10.00700000 -0.37500000 0.00000000 0.00000000 0.00000000 +10 +Lattice="5.8067926 0.0 0.0 0.0 5.8067926 0.0 0.0 0.0 4.52538681" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-60.7699147 dataset=Alexandria index=55 pbc="T T T" +Cr 0.00000000 0.00000000 0.00000000 10.95900000 -0.00100000 -0.00000000 -0.00000000 0.00000000 +Cr 2.90339630 2.90339630 0.00000000 10.96000000 0.00100000 -0.00000000 -0.00000000 0.00000000 +S 2.02667119 4.93006749 0.00000000 3.66500000 -0.00000000 0.00573643 0.00573643 -0.00000000 +S 4.93006749 3.78012141 0.00000000 3.64000000 0.00000000 0.00573643 -0.00573643 0.00000000 +S 3.78012141 0.87672511 0.00000000 3.66500000 0.00000000 -0.00573643 -0.00573643 0.00000000 +S 0.87672511 2.02667119 0.00000000 3.64000000 -0.00000000 -0.00573643 0.00573643 -0.00000000 +Pt 1.64448581 4.54788211 2.26269340 8.69500000 0.00100000 0.00876196 0.00876196 0.00000000 +Pt 4.54788211 4.16230679 2.26269340 8.71500000 -0.00100000 0.00876196 -0.00876196 0.00000000 +Pt 4.16230679 1.25891049 2.26269340 8.69500000 0.00100000 -0.00876196 -0.00876196 -0.00000000 +Pt 1.25891049 1.64448581 2.26269340 8.71500000 -0.00100000 -0.00876196 0.00876196 -0.00000000 7 -Lattice="27.55473563 0.0 0.0 0.0 28.62286632 0.0 0.0 0.0 27.58133763" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-43.54000137 stress="3.252112739854056e-05 -1.668887790077033e-05 -1.5057409830355704e-05 -1.668887790077033e-05 4.8362689227926605e-05 -1.4088134670651663e-05 -1.5057409830355704e-05 -1.4088134670651663e-05 2.6783607651554116e-05" free_energy=-43.54000137 dataset=MAD pbc="T T T" -C 13.34858169 14.72166295 14.00220333 0.02755188 0.04382529 -0.06220428 -H 14.82559873 14.94293602 12.50000012 -0.00366265 -0.06541605 0.06617427 -N 14.50471832 12.49999986 14.42013893 -0.03317187 0.21158428 -0.13036384 -N 14.45305926 14.34873133 13.24004271 -0.08688425 -0.04381034 0.10809778 -N 15.05473565 13.16148317 13.48303071 -0.19967044 0.03634232 0.15095202 -S 12.49999998 16.12286646 13.86321904 0.12613598 -0.25064488 0.03558890 -S 13.14677025 13.34948302 15.08133751 0.16970133 0.06811939 -0.16824485 +Lattice="4.04973147 0.0 0.0 0.0 4.04973147 0.0 2.02486574 2.02486574 6.63859719" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-53.43381322 dataset=Alexandria index=56 pbc="T T T" +Be 0.00000000 0.00000000 0.00000000 3.25400000 -0.00000000 0.00000000 -0.00000000 0.00000000 +Nb 2.02486574 2.02486574 2.05311152 9.42500000 0.00000000 0.00000000 0.00000000 0.00185686 +Nb 4.04973147 4.04973147 4.58548567 9.42500000 0.00000000 0.00000000 0.00000000 -0.00185686 +Rh 2.02486572 2.02486572 4.47571879 13.44800000 -0.00000000 -0.00000000 -0.00000000 0.00448968 +Rh 4.04973149 4.04973149 2.16287840 13.44800000 -0.00000000 0.00000000 0.00000000 -0.00448968 +Rh 0.00000000 2.02486574 0.00000000 13.52100000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 2.02486574 0.00000000 0.00000000 13.52100000 0.00000000 -0.00000000 0.00000000 0.00000000 +5 +Lattice="3.92292551 0.0 0.0 0.0 3.92292551 0.0 0.0 0.0 3.92292551" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-31.03910711 dataset=Alexandria index=57 pbc="T T T" +Sr 1.96146275 1.96146275 1.96146275 8.13600000 0.06200000 0.00000000 0.00000000 0.00000000 +C 0.00000000 1.96146275 0.00000000 2.17000000 0.18900000 0.00000000 0.00000000 0.00000000 +C 0.00000000 0.00000000 1.96146275 2.41800000 0.34100000 0.00000000 0.00000000 0.00000000 +C 1.96146275 0.00000000 0.00000000 2.05500000 0.06400000 0.00000000 0.00000000 0.00000000 +Fe 0.00000000 0.00000000 0.00000000 13.11600000 1.34400000 0.00000000 0.00000000 0.00000000 +11 +Lattice="5.32529761 0.0 0.0 -2.6626488 4.61184301 0.0 0.0 0.0 13.70709383" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-29.09754054 dataset=Alexandria index=58 pbc="T T T" +Na 2.66264883 1.53728099 11.41470027 6.04900000 -0.00000000 -0.00000000 -0.00000000 -0.00193576 +Na -0.00000002 3.07456202 2.29239356 6.04900000 -0.00000000 0.00000000 0.00000000 0.00193576 +Tl 2.66264883 1.53728099 1.20842740 11.23100000 0.00000000 0.00000000 0.00000000 0.00279018 +Tl -0.00000002 3.07456202 12.49866643 11.23100000 0.00000000 -0.00000000 -0.00000000 -0.00279018 +Tl 2.66264883 1.53728099 7.86332206 11.17800000 -0.00000000 0.00000000 0.00000000 0.00067692 +Tl -0.00000002 3.07456202 5.84377177 11.17800000 -0.00000000 -0.00000000 -0.00000000 -0.00067692 +In 2.66264883 1.53728099 4.55798290 11.32000000 -0.00000000 0.00000000 0.00000000 0.00652065 +In -0.00000002 3.07456202 9.14911093 11.32000000 -0.00000000 -0.00000000 -0.00000000 -0.00652065 +Pb 0.00000000 0.00000000 10.11310109 11.97000000 0.00000000 0.00000000 0.00000000 0.00120836 +Pb 0.00000000 0.00000000 0.00000000 11.96600000 -0.00000000 -0.00000000 -0.00000000 0.00000000 +Pb 0.00000000 0.00000000 3.59399274 11.97000000 0.00000000 -0.00000000 -0.00000000 -0.00120836 +5 +Lattice="3.96134635 0.0 0.0 0.0 3.96134635 0.0 0.0 0.0 4.06401994" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-23.35654746 dataset=Alexandria index=59 pbc="T T T" +Co 1.98067317 1.98067317 2.03200997 7.82700000 2.02200000 0.00000000 0.00000000 0.00000000 +Au 0.00000000 0.00000000 2.03200997 9.70100000 0.06000000 0.00000000 0.00000000 0.00000000 +Pd 0.00000000 1.98067317 0.00000000 8.59100000 0.16700000 0.00000000 0.00000000 0.00000000 +Pd 1.98067317 0.00000000 0.00000000 8.59100000 0.16700000 0.00000000 0.00000000 0.00000000 +H 0.00000000 0.00000000 0.00000000 0.49100000 0.00700000 0.00000000 0.00000000 0.00000000 +11 +Lattice="7.03229752 -0.00733689 0.05179233 -3.48214151 6.1096606 0.05179233 -1.27796941 -2.19668742 7.80897336" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-59.95858147 dataset=Alexandria index=60 pbc="T T T" +Tb -0.62603405 2.97797303 3.95627901 7.79200000 -0.00000000 0.00168551 -0.00098058 0.00000000 +Tb 2.89822065 0.92766326 3.95627901 7.79200000 -0.00000000 -0.00168551 0.00098058 -0.00000000 +Hf -0.63898471 -1.09834371 3.90448668 8.07100000 0.00000000 -0.00000000 0.00000000 0.00000000 +Tl 5.24171116 1.03437463 0.05179233 11.11700000 0.00000000 0.00427022 -0.00248429 0.00000000 +Tl -1.69155515 5.06794908 0.05179233 11.11700000 0.00000000 -0.00427022 0.00248429 -0.00000000 +Se 1.78844615 3.07414021 5.54896681 3.89100000 0.00000000 0.00068465 0.00117684 0.00023519 +Se -1.73532977 0.80605927 5.48997212 3.89200000 -0.00000000 -0.00163689 -0.00375708 -0.00127412 +Se 0.48374045 0.83149608 2.36359121 3.89100000 0.00000000 -0.00068465 -0.00117684 -0.00023519 +Se 1.55841919 -1.11014891 5.48997212 3.89200000 -0.00000000 -0.00245705 -0.00327994 -0.00127412 +Se 4.00751637 3.09957702 2.42258590 3.89200000 -0.00000000 0.00163689 0.00375708 0.00127412 +Se 0.71376741 5.01578520 2.42258590 3.89200000 -0.00000000 0.00245705 0.00327994 0.00127412 +19 +Lattice="7.03585343 -0.27152892 1.129784 0.55623101 7.61174982 3.5023162 -0.49080697 0.67500043 8.35570606" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-96.25401099 dataset=Alexandria index=61 pbc="T T T" +Cs 0.20737175 1.96444534 2.85243719 6.58300000 0.00300000 0.00035012 0.00013142 0.00026336 +Cs 3.66802902 2.86298353 4.88326010 6.57700000 0.00100000 -0.00368316 0.00061641 0.00008643 +Cs 3.51792672 -0.13576446 0.56489200 6.58300000 0.01300000 -0.00000000 -0.00000000 -0.00000000 +Cs 3.43324845 5.15223780 8.10454616 6.57700000 0.00100000 0.00368316 -0.00061641 -0.00008643 +Cs 6.89390572 6.05077599 10.13536907 6.58300000 0.00300000 -0.00035012 -0.00013142 -0.00026336 +Ho 7.30535594 5.44061095 5.96118781 8.22000000 -0.00900000 -0.00018251 -0.00120916 0.00084601 +Ho -0.20407847 2.57461038 7.02661845 8.22000000 -0.00900000 0.00018251 0.00120916 -0.00084601 +F 6.31545182 0.18415671 1.62566182 5.97200000 0.41200000 -0.00174973 0.00104094 0.00111030 +F 1.20790139 1.54852339 5.67011091 6.08600000 0.02800000 -0.00063468 -0.00112777 0.00220989 +F 1.65430722 4.50601433 3.60086266 6.08600000 0.02800000 -0.00008179 0.00253516 -0.00035293 +F 5.24782939 1.14980404 7.11473563 6.08700000 0.05500000 0.00006884 -0.00367833 0.00099605 +F 5.85386410 5.16485508 4.30555126 6.08700000 0.05500000 0.00094013 0.00209407 -0.00304269 +F 5.98402176 3.64655750 6.50282697 6.10800000 0.02300000 0.00445679 -0.00059954 0.00010458 +F 1.11725571 4.36866383 6.48497929 6.10800000 0.02300000 -0.00445679 0.00059954 -0.00010458 +F 1.85344808 6.86541729 5.87307063 6.08700000 0.05500000 -0.00006884 0.00367833 -0.00099605 +F 1.24741337 2.85036625 8.68225500 6.08700000 0.05500000 -0.00094013 -0.00209407 0.00304269 +F 5.89337608 6.46669794 7.31769535 6.08600000 0.02800000 0.00063468 0.00112777 -0.00220989 +F 5.44697025 3.50920700 9.38694360 6.08600000 0.02800000 0.00008179 -0.00253516 0.00035293 +F 0.78582565 7.83106462 11.36214444 5.97200000 0.41200000 0.00174973 -0.00104094 -0.00111030 +6 +Lattice="3.22090984 -0.0006154 0.00011934 0.00061536 3.22090984 0.00011936 -0.00048701 -0.00048598 9.86712893" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-70.26436319 dataset=Alexandria index=62 pbc="T T T" +Ta 1.61024945 1.60963498 8.30095147 8.87000000 0.00000000 0.00000018 0.00000018 -0.00364976 +Ta 1.61078874 1.61017348 1.56641616 8.87000000 0.00000000 -0.00000018 -0.00000018 0.00364976 +Ta 3.22109128 3.21986124 6.51905096 8.92300000 0.00000000 -0.00000071 -0.00000071 0.01438788 +Ta -0.00005309 -0.00005278 3.34831667 8.92300000 0.00000000 0.00000071 0.00000071 -0.01438788 +Tc 0.00000000 0.00000000 0.00000000 11.50800000 -0.00000000 0.00000000 0.00000000 0.00000000 +Mo 1.61051909 1.60990423 4.93368382 10.83100000 0.00000000 0.00000000 0.00000000 0.00000000 +5 +Lattice="4.69176027 0.0 0.0 0.0 4.73386038 0.0 0.0 0.0 4.69176027" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-34.78699838 dataset=Alexandria index=63 pbc="T T T" +Y 0.00000000 0.00000000 0.00000000 11.03200000 -0.00000000 0.00000000 0.00000000 0.00000000 +Re 0.00000000 0.00000000 2.34588013 11.37700000 0.00100000 0.00000000 0.00000000 0.00000000 +Re 2.34588013 0.00000000 0.00000000 10.86300000 -0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.00000000 2.36693019 0.00000000 8.08200000 0.00000000 0.00000000 0.00000000 0.00000000 +Os 2.34588013 2.36693019 2.34588013 11.90100000 -0.00100000 0.00000000 0.00000000 0.00000000 +28 +Lattice="8.2555201 0.0 0.0 0.0 12.49213054 0.0 0.0 0.0 13.89644564" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-94.86618161 dataset=Alexandria index=64 pbc="T T T" +Fe 6.19164008 7.56692756 1.11288990 12.42400000 3.49100000 0.00000000 0.00239758 0.00062570 +Fe 2.06388003 1.32086229 5.83533292 12.42400000 3.49100000 0.00000000 0.00239758 -0.00062570 +Fe 6.19164008 11.17126825 8.06111272 12.42400000 3.49100000 0.00000000 -0.00239758 0.00062570 +Fe 2.06388003 4.92520298 12.78355574 12.42400000 3.49100000 0.00000000 -0.00239758 -0.00062570 +Co 6.19164008 4.81844023 11.47971895 7.87200000 2.32900000 0.00000000 0.00288378 -0.00266530 +Co 2.06388003 11.06450550 9.36494951 7.87200000 2.32900000 0.00000000 0.00288378 0.00266530 +Co 6.19164008 1.42762504 4.53149613 7.87200000 2.32900000 0.00000000 -0.00288378 -0.00266530 +Co 2.06388003 7.67369031 2.41672669 7.87200000 2.32900000 0.00000000 -0.00288378 0.00266530 +I 4.16082143 3.40805858 12.29469157 4.29800000 0.21300000 0.00336929 -0.00015873 -0.00160477 +I 8.22245872 3.40805858 12.29469157 4.29800000 0.21300000 -0.00336929 -0.00015873 -0.00160477 +I 4.09469867 9.08407196 1.60175407 4.29800000 0.21300000 -0.00336929 0.00015873 0.00160477 +I 0.03306138 9.08407196 1.60175407 4.29800000 0.21300000 0.00336929 0.00015873 0.00160477 +I 4.16082143 2.83800669 5.34646875 4.29800000 0.21300000 0.00336929 0.00015873 -0.00160477 +I 4.09469867 9.65412385 8.54997689 4.29800000 0.21300000 -0.00336929 -0.00015873 0.00160477 +I 0.03306138 9.65412385 8.54997689 4.29800000 0.21300000 0.00336929 -0.00015873 0.00160477 +I 8.22245872 2.83800669 5.34646875 4.29800000 0.21300000 -0.00336929 0.00015873 -0.00160477 +I 2.06388003 11.31773573 11.82439068 4.28800000 0.25100000 0.00000000 0.00012936 0.00015167 +I 6.19164008 1.17439481 2.07205496 4.28800000 0.25100000 0.00000000 -0.00012936 -0.00015167 +I 2.06388003 7.42046008 4.87616786 4.28800000 0.25100000 0.00000000 -0.00012936 0.00015167 +I 6.19164008 5.07167046 9.02027778 4.28800000 0.25100000 0.00000000 0.00012936 -0.00015167 +I 2.06388003 11.72041568 4.52130531 4.28900000 0.28000000 -0.00000000 -0.00099157 0.00155718 +I 6.19164008 5.47435041 2.42691751 4.28900000 0.28000000 0.00000000 -0.00099157 -0.00155718 +I 6.19164008 0.77171486 9.37514033 4.28900000 0.28000000 0.00000000 0.00099157 -0.00155718 +I 2.06388003 7.01778013 11.46952813 4.28900000 0.28000000 0.00000000 0.00099157 0.00155718 +I 2.06388003 0.99328178 8.42799681 4.30100000 0.21900000 0.00000000 0.00150071 0.00119613 +I 2.06388003 5.25278349 1.47977399 4.30100000 0.21900000 0.00000000 -0.00150071 0.00119613 +I 6.19164008 11.49884876 5.46844883 4.30100000 0.21900000 0.00000000 -0.00150071 -0.00119613 +I 6.19164008 7.23934705 12.41667165 4.30100000 0.21900000 0.00000000 0.00150071 -0.00119613 +8 +Lattice="5.67786988 0.0 0.0 0.0 5.67786988 0.0 0.0 0.0 5.67786988" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-7.42320064 dataset=Alexandria index=65 pbc="T T T" +Hg 0.00000000 1.41946747 2.83893494 10.43700000 -0.00000000 -0.00000000 0.00000000 0.00000000 +Hg 0.00000000 4.25840241 2.83893494 10.43700000 -0.00000000 0.00000000 -0.00000000 -0.00000000 +Hg 1.41946747 2.83893494 0.00000000 10.43700000 -0.00000000 -0.00000000 0.00000000 0.00000000 +Hg 2.83893494 0.00000000 1.41946747 10.43700000 -0.00000000 -0.00000000 0.00000000 0.00000000 +Hg 2.83893494 0.00000000 4.25840241 10.43700000 -0.00000000 0.00000000 0.00000000 -0.00000000 +Hg 4.25840241 2.83893494 0.00000000 10.43700000 -0.00000000 0.00000000 -0.00000000 0.00000000 +Au 0.00000000 0.00000000 0.00000000 9.52800000 -0.00000000 -0.00000000 0.00000000 -0.00000000 +Au 2.83893494 2.83893494 2.83893494 9.52800000 -0.00000000 -0.00000000 0.00000000 -0.00000000 +4 +Lattice="2.72362977 0.0 0.0 0.0 4.39456584 0.0 0.0 0.0 4.38287869" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-26.94616485 dataset=Alexandria index=66 pbc="T T T" +Cu 1.36181489 0.00000000 2.19143935 15.34500000 0.01200000 0.00000000 0.00000000 0.00000000 +Ni 0.00000000 2.19728292 2.19143935 14.47100000 0.23900000 0.00000000 0.00000000 0.00000000 +Ru 0.00000000 0.00000000 0.00000000 12.72200000 0.14300000 0.00000000 0.00000000 0.00000000 +Ru 1.36181489 2.19728292 0.00000000 12.71400000 0.23300000 0.00000000 0.00000000 0.00000000 +8 +Lattice="4.46612927 0.0 0.0 0.0 4.46612927 0.0 0.0 0.0 8.92803139" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-48.44612373 dataset=Alexandria index=67 pbc="T T T" +Sc 2.23306463 2.23306463 0.00000000 9.42900000 0.38200000 0.00000000 -0.00000000 -0.00000000 +Sc 2.23306463 2.23306463 4.46401569 9.44900000 0.24300000 0.00000000 -0.00000000 -0.00000000 +Sc 2.23306463 0.00000000 2.28547872 9.43600000 0.30700000 0.00000000 -0.00000000 0.00403805 +Sc 2.23306463 0.00000000 6.64255267 9.43600000 0.30700000 0.00000000 -0.00000000 -0.00403805 +Sc 0.00000000 2.23306463 2.28547872 9.43600000 0.30700000 0.00000000 0.00000000 0.00403805 +Sc 0.00000000 2.23306463 6.64255267 9.43600000 0.30700000 -0.00000000 -0.00000000 -0.00403805 +Al 0.00000000 0.00000000 4.46401569 0.79000000 -0.01500000 0.00000000 -0.00000000 -0.00000000 +Sn 0.00000000 0.00000000 0.00000000 12.40300000 -0.03000000 0.00000000 -0.00000000 -0.00000000 +8 +Lattice="4.41448639 0.0 0.0 0.0 4.41448639 0.0 2.2072432 2.2072432 11.46219015" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-38.48895859 dataset=Alexandria index=68 pbc="T T T" +Pb 3.30155791 1.10362160 2.86554754 12.01300000 -0.00400000 0.01345453 0.00000000 -0.00000000 +Pb 1.11292848 3.31086479 2.86554754 12.01100000 -0.00500000 -0.01345453 -0.00000000 -0.00000000 +Pb 3.31086480 3.32017168 8.59664261 12.02600000 -0.01300000 -0.00000000 -0.01345453 0.00000000 +Pb 5.51810799 5.50880111 8.59664261 12.00500000 -0.01400000 -0.00000000 0.01345453 -0.00000000 +Sb 0.00000000 0.00000000 0.00000000 2.38000000 -0.04100000 -0.00000000 -0.00000000 0.00000000 +Sb 4.41448639 2.20724320 5.73109507 2.38100000 -0.03700000 -0.00000000 0.00000000 0.00000000 +Mn 2.20724320 2.20724320 0.00000000 11.26700000 4.10300000 -0.00000000 0.00000000 0.00000000 +Mn 2.20724320 4.41448639 5.73109507 11.27300000 4.09500000 -0.00000000 0.00000000 0.00000000 +18 +Lattice="6.84200372 0.0 -0.1819227 0.0 6.84633384 0.0 0.2597266 0.0 9.72288398" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-115.88733013 dataset=Alexandria index=69 pbc="T T T" +Ce 0.06564476 0.00003581 2.43973838 9.38400000 0.73600000 -0.00058221 -0.00021723 -0.00312585 +Ce 5.25275101 5.12734422 4.72554292 9.38600000 0.73200000 0.00179851 0.00063230 -0.00032049 +Ce 5.39911730 5.14242978 9.58589032 9.38600000 0.73200000 0.00054964 -0.00056159 0.00033989 +Ce 5.25347818 1.71926286 4.72555160 9.38600000 0.73200000 -0.00054964 -0.00056159 -0.00033989 +Ce 5.39984447 1.70417730 9.58589900 9.38600000 0.73200000 -0.00179851 0.00063230 0.00032049 +Ce 3.48522040 3.42320273 2.33074226 9.38400000 0.73600000 0.00058221 -0.00021723 0.00312585 +Ce 7.03608556 6.84629803 7.10122290 9.38400000 0.73600000 0.00058221 0.00021723 0.00312585 +Ce 1.84897931 1.71898962 4.81541836 9.38600000 0.73200000 -0.00179851 -0.00063230 0.00032049 +Ce 1.70261302 1.70390406 -0.04492904 9.38600000 0.73200000 -0.00054964 0.00056159 -0.00033989 +Ce 1.84825214 5.12707098 4.81540968 9.38600000 0.73200000 0.00054964 0.00056159 0.00033989 +Ce 1.70188585 5.14215654 -0.04493772 9.38600000 0.73200000 0.00179851 -0.00063230 -0.00032049 +Ce 3.61650992 3.42313111 7.21021902 9.38400000 0.73600000 -0.00058221 0.00021723 -0.00312585 +Sn 0.19517883 3.42321402 7.29157016 12.36700000 -0.02300000 -0.00036855 -0.00029048 0.00127191 +Sn 3.61541293 0.00004710 7.20179446 12.36700000 -0.02300000 0.00036855 -0.00029048 -0.00127191 +Sn 3.48631739 6.84628674 2.33916682 12.36700000 -0.02300000 -0.00036855 0.00029048 0.00127191 +Sn 6.90655149 3.42311982 2.24939112 12.36700000 -0.02300000 0.00036855 0.00029048 -0.00127191 +N 3.42100186 3.42316692 -0.09096135 3.66500000 -0.02400000 0.00000000 0.00000000 -0.00000000 +N 0.12986330 0.00000000 4.86144199 3.66500000 -0.02400000 0.00000000 0.00000000 -0.00000000 +3 +Lattice="3.30820327 0.0 0.0 0.0 3.30820327 0.0 -1.65410163 -1.65410163 7.09409147" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-18.34795737 dataset=Alexandria index=70 pbc="T T T" +Pb 0.00000000 0.00000000 3.95387500 12.08900000 0.00000000 0.00000000 0.00000000 -0.00671480 +Tm 1.65410166 1.65410166 6.47202726 8.36800000 0.00000000 0.00000000 0.00000000 0.00623866 +Hf 1.65410162 1.65410162 1.63403905 8.12100000 0.00000000 -0.00000000 -0.00000000 0.00047614 +10 +Lattice="4.89505091 3e-08 -0.65895832 -0.08870741 4.89424638 -0.65895834 0.34047071 0.34669898 21.04003123" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-39.73043096 dataset=Alexandria index=71 pbc="T T T" +Cs 4.20149231 4.27833407 12.69981672 6.56800000 0.00000000 0.00031200 0.00031771 0.00231770 +Cs 0.38214563 2.88142296 2.83875943 6.56800000 0.00000000 0.00031200 0.00031771 0.00231770 +Cs 2.27278942 4.80664560 16.88335513 6.56800000 0.00000000 -0.00031200 -0.00031771 -0.00231770 +Cs 0.94532190 0.96261132 7.02229785 6.56800000 0.00000000 -0.00031200 -0.00031771 -0.00231770 +Hf 2.40317175 2.44712321 -0.65895833 8.06200000 -0.00000000 -0.00000000 0.00000000 0.00000000 +Hf 3.81934669 1.39691111 9.86105729 8.06200000 -0.00000000 -0.00000000 0.00000000 0.00000000 +Bi 4.99105619 2.59005054 18.56506942 4.03200000 0.00000000 -0.00047814 -0.00048688 -0.00355183 +Bi 3.57488125 3.64026263 8.04505380 4.03200000 0.00000000 -0.00047814 -0.00048688 -0.00355183 +Bi 1.57193296 1.60068276 11.67706077 4.03200000 0.00000000 0.00047814 0.00048688 0.00355183 +Bi 2.64763718 0.20377168 1.15704516 4.03200000 0.00000000 0.00047814 0.00048688 0.00355183 +9 +Lattice="4.2611614 -4.4e-06 4.58e-06 -2.13059268 7.70801729 -2.13434828 1.514e-05 0.78330271 9.78997544" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-26.04165868 dataset=Alexandria index=72 pbc="T T T" +Cd 4.26116258 0.39165858 4.89503912 10.15700000 0.00000000 0.00000000 -0.00000000 0.00000000 +Sn 2.13046836 2.94718737 7.55321940 11.95800000 -0.00000000 -0.00000001 -0.00322728 -0.00795176 +Sn -0.00024030 5.54435333 0.10237002 11.95800000 -0.00000000 0.00000001 0.00322728 0.00795176 +Br 0.00000173 4.86969886 6.93418250 4.83700000 -0.00000000 -0.00000001 0.00145096 -0.00241312 +Br 2.13058426 3.62172844 0.72136827 4.83700000 -0.00000000 0.00000001 -0.00145096 0.00241312 +Br 2.13056368 7.78352325 0.03338183 4.84100000 0.00000000 0.00000001 0.00052463 0.00691542 +Br 2.13058375 2.33806097 4.74590276 4.84000000 -0.00000000 0.00000000 -0.00387098 -0.00258517 +Br 0.00000527 0.70789177 7.62221238 4.84100000 0.00000000 -0.00000001 -0.00052463 -0.00691542 +Br -0.00000628 6.15326077 2.90970727 4.84000000 -0.00000000 -0.00000000 0.00387098 0.00258517 +20 +Lattice="2.9499519 0.0 0.0 0.0 8.72738811 0.0 0.0 0.0 8.72738811" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-107.104918 dataset=Alexandria index=73 pbc="T T T" +Mg 0.00000000 5.90278701 1.53909296 6.32500000 -0.00000000 -0.00000000 -0.00398937 -0.00398937 +Mg 0.00000000 2.82460110 7.18829515 6.32500000 -0.00000000 -0.00000000 0.00398937 0.00398937 +Mg 0.00000000 1.53909296 2.82460110 6.32500000 -0.00000000 -0.00000000 -0.00398937 0.00398937 +Mg 0.00000000 7.18829515 5.90278701 6.32500000 -0.00000000 0.00000000 0.00398937 -0.00398937 +Ni 1.47497595 1.93729113 0.60042336 14.60700000 -0.00000000 -0.00000000 -0.01362643 -0.00332225 +Ni 1.47497595 6.79009698 8.12696475 14.60700000 -0.00000000 -0.00000000 0.01362643 0.00332225 +Ni 1.47497595 0.60042336 6.79009698 14.60700000 -0.00000000 -0.00000000 -0.00332225 0.01362643 +Ni 1.47497595 6.30098518 3.76327070 14.60700000 -0.00000000 -0.00000000 -0.01362643 0.00332225 +Ni 1.47497595 8.12696475 1.93729113 14.60700000 -0.00000000 -0.00000000 0.00332225 -0.01362643 +Ni 1.47497595 2.42640293 4.96411741 14.60700000 -0.00000000 -0.00000000 0.01362643 -0.00332225 +Ni 1.47497595 4.96411741 6.30098518 14.60700000 -0.00000000 -0.00000000 -0.00332225 -0.01362643 +Ni 1.47497595 3.76327070 2.42640293 14.60700000 -0.00000000 -0.00000000 0.00332225 0.01362643 +Ni 1.47497595 4.36369405 0.00000000 14.68100000 0.00000000 -0.00000000 0.00000000 0.00000000 +Ni 1.47497595 0.00000000 4.36369405 14.68100000 0.00000000 -0.00000000 0.00000000 0.00000000 +Ge 0.00000000 0.00000000 0.00000000 12.37100000 0.00000000 -0.00000000 0.00000000 0.00000000 +Ge 0.00000000 4.36369405 4.36369405 12.37100000 0.00000000 -0.00000000 0.00000000 0.00000000 +B 0.00000000 1.04836554 5.41205960 1.78300000 -0.00000000 -0.00000000 -0.00120348 -0.00120348 +B 0.00000000 7.67902257 3.31532851 1.78300000 -0.00000000 -0.00000000 0.00120348 0.00120348 +B 0.00000000 5.41205960 7.67902257 1.78300000 -0.00000000 0.00000000 -0.00120348 0.00120348 +B 0.00000000 3.31532851 1.04836554 1.78300000 -0.00000000 0.00000000 0.00120348 -0.00120348 +4 +Lattice="4.39731263 0.0 0.0 2.19865631 3.80818444 0.0 2.19865631 1.26939481 3.59039073" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-23.09978361 dataset=Alexandria index=74 pbc="T T T" +Cu 4.39731263 2.53878962 1.79519537 15.33300000 -0.00000000 0.00000000 -0.00000000 0.00000000 +Ir 0.00000000 0.00000000 0.00000000 8.16900000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.59596894 3.80818444 2.69279305 8.18900000 0.00000000 -0.00000000 -0.00000000 -0.00000000 +Se 2.19865631 1.26939481 0.89759768 3.67700000 -0.00000000 0.00000000 -0.00000000 0.00000000 +10 +Lattice="7.49710871 0.0 0.0 0.0 7.49710871 0.0 0.0 0.0 3.34912316" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-64.54494043 dataset=Alexandria index=75 pbc="T T T" +Sc 1.46766062 5.21621497 1.67456158 9.46600000 -0.00000000 -0.00383934 -0.00383934 0.00000000 +Sc 5.21621497 6.02944809 1.67456158 9.45300000 0.00000000 -0.00383934 0.00383934 -0.00000000 +Sc 6.02944809 2.28089374 1.67456158 9.46700000 -0.00000000 0.00383934 0.00383934 0.00000000 +Sc 2.28089374 1.46766062 1.67456158 9.45200000 0.00000000 0.00383934 -0.00383934 -0.00000000 +Cr 3.07678155 6.82533591 0.00000000 11.07000000 -0.00100000 -0.02346516 -0.02346516 0.00000000 +Cr 6.82533591 4.42032716 0.00000000 11.06400000 0.00100000 -0.02346516 0.02346516 -0.00000000 +Cr 4.42032716 0.67177280 0.00000000 11.06700000 -0.00100000 0.02346516 0.02346516 -0.00000000 +Cr 0.67177280 3.07678155 0.00000000 11.06600000 0.00100000 0.02346516 -0.02346516 -0.00000000 +Mg 0.00000000 0.00000000 0.00000000 6.32600000 0.00000000 0.00000000 0.00000000 -0.00000000 +Mg 3.74855436 3.74855436 0.00000000 6.32600000 -0.00000000 0.00000000 0.00000000 -0.00000000 +8 +Lattice="0.0 3.56277732 3.56277732 3.56277732 0.0 3.56277732 3.56277732 3.56277732 0.0" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-24.28732156 dataset=Alexandria index=76 pbc="T T T" +Be 1.78138866 1.78138866 3.56277732 2.76200000 -0.00000000 -0.00000000 0.00000000 -0.00000000 +Be 1.78138866 3.56277732 1.78138866 2.76200000 -0.00000000 0.00000000 0.00000000 0.00000000 +Be 0.00000000 1.78138866 1.78138866 2.76200000 -0.00000000 -0.00000000 0.00000000 -0.00000000 +Be 1.78138866 1.78138866 0.00000000 2.76200000 -0.00000000 0.00000000 0.00000000 -0.00000000 +Be 1.78138866 0.00000000 1.78138866 2.76200000 -0.00000000 0.00000000 -0.00000000 -0.00000000 +Be 3.56277732 1.78138866 1.78138866 2.76200000 -0.00000000 -0.00000000 -0.00000000 0.00000000 +Be 3.56277732 3.56277732 3.56277732 2.74100000 0.00000000 0.00000000 -0.00000000 0.00000000 +Te 0.00000000 0.00000000 0.00000000 3.58600000 0.00000000 0.00000000 0.00000000 0.00000000 7 -Lattice="27.55473563 0.0 0.0 0.0 28.62286632 0.0 0.0 0.0 27.58133763" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-43.54000137 stress="3.252112739854056e-05 -1.668887790077033e-05 -1.5057409830355704e-05 -1.668887790077033e-05 4.8362689227926605e-05 -1.4088134670651663e-05 -1.5057409830355704e-05 -1.4088134670651663e-05 2.6783607651554116e-05" free_energy=-43.54000137 dataset=MAD pbc="T T T" -C 13.34858169 14.72166295 14.00220333 0.02755189 0.04382529 -0.06220428 -H 14.82559873 14.94293602 12.50000012 -0.00366265 -0.06541605 0.06617427 -N 14.50471832 12.49999986 14.42013893 -0.03317187 0.21158428 -0.13036384 -N 14.45305926 14.34873133 13.24004271 -0.08688425 -0.04381034 0.10809778 -N 15.05473565 13.16148317 13.48303071 -0.19967044 0.03634232 0.15095202 -S 12.49999998 16.12286646 13.86321904 0.12613598 -0.25064488 0.03558890 -S 13.14677025 13.34948302 15.08133751 0.16970133 0.06811939 -0.16824485 -24 -Lattice="32.21590857 0.0 0.0 0.0 28.8726966 0.0 0.0 0.0 31.79918508" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-145.0515849 stress="3.0190404336225855e-05 -5.2673343815154e-07 7.373450496426069e-06 -5.2673343815154e-07 2.9184809834918296e-05 -2.3727096942045207e-07 7.373450496426069e-06 -2.3727096942045207e-07 5.4070012553762015e-05" free_energy=-145.0515849 dataset=MAD pbc="T T T" -C 13.25455550 15.38641882 14.00240578 0.09042458 -0.06275403 -0.03841029 -C 14.32902693 14.42484426 13.54286685 -0.05417153 -0.10908960 -0.20867383 -C 15.54515718 14.25217226 14.40566746 0.02698077 0.05918589 0.08873415 -C 15.60286296 13.30457699 17.82685306 0.08523439 0.05712696 -0.01194206 -C 16.62608435 13.30713569 13.96872949 -0.08718929 0.05821020 0.01358776 -C 16.67967616 14.25455425 17.39125097 -0.02573252 0.06022740 -0.09231817 -C 17.89343178 14.43225415 18.25598974 0.05460059 -0.11754353 0.22291060 -C 18.96398317 15.39892560 17.79889427 -0.08701179 -0.06280964 0.03774282 -H 12.49999997 15.48329740 13.21464234 0.01502740 0.00792887 0.01915191 -H 12.78592325 15.00747738 14.92335056 -0.01101527 0.01674859 -0.02619043 -H 13.68906693 16.36291998 14.25617122 -0.04166101 0.00289940 -0.01651169 -H 14.87690581 13.83355887 18.46630765 0.00051085 -0.01494506 -0.01847556 -H 15.06404094 12.89602199 16.96317670 -0.00075301 -0.02510277 0.06638676 -H 16.03860600 12.50000004 18.43029380 -0.02020240 0.00014100 0.00104326 -H 16.19496333 12.50333657 13.36097456 0.01749625 0.00212090 -0.00062300 -H 17.16448048 12.89676892 14.83190565 -0.00127100 -0.02314123 -0.06569786 -H 17.35200735 13.84137644 13.33366065 -0.00004796 -0.01418461 0.01758067 -H 18.52456527 16.37269656 17.54326284 0.04348167 0.00535365 0.01647825 -H 19.43711503 15.02187504 16.87944182 0.01055226 0.01701926 0.02658784 -H 19.71590860 15.50024509 18.58862162 -0.01505092 0.00887187 -0.01989800 -N 15.57935308 14.95338034 15.50231451 0.16180030 -0.13854634 -0.11013303 -N 16.64353152 14.95564049 16.29445447 -0.16194558 -0.14015455 0.11318038 -O 14.23011604 13.76752874 12.49999986 0.03685613 0.20168669 0.32632993 -O 17.99315194 13.77505037 19.29918522 -0.03691291 0.21075069 -0.34084040 -30 -Lattice="36.74993965 0.0 0.0 0.0 31.79169444 0.0 0.0 0.0 33.57884555" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-202.55621419 stress="6.527316566870229e-05 -6.084635035513308e-06 -1.233094388191437e-05 -6.084635035513308e-06 8.28811245127863e-05 -1.700379324371677e-05 -1.233094388191437e-05 -1.700379324371677e-05 2.902530806920635e-05" free_energy=-202.55621419 dataset=MAD pbc="T T T" -C 13.54600791 13.45015381 20.11514182 0.10020872 0.12979914 -0.12382177 -C 15.50519203 14.42252155 19.19821436 -0.03040109 -0.18851429 0.13950450 -C 15.54861171 16.87728989 18.66727740 0.12000477 0.01829692 -0.07425470 -C 16.04847410 15.60164656 18.46407670 -0.01336996 0.01259777 0.01424600 -C 17.21667016 15.62594241 17.63601431 0.02588012 0.01218048 -0.02414583 -C 17.58079481 16.92490558 17.28565868 -0.01540279 0.03021025 0.00535458 -C 17.96847213 14.47525793 17.06326229 -0.05794406 -0.24321036 -0.00699577 -C 18.78146532 17.31634464 16.51560945 0.05764118 0.24677354 0.00695498 -C 19.16910295 14.86669920 16.29320702 0.01801053 -0.02705121 -0.00647933 -C 19.53324891 16.16573868 15.94286616 -0.02630258 -0.01612512 0.02470208 -C 20.70146775 16.18999192 15.11486254 0.01253136 -0.01456126 -0.01653402 -C 21.20133529 14.91439597 14.91154934 -0.12083154 -0.02030873 0.07636364 -C 21.24471455 17.36868648 14.38046766 0.01629217 0.22227407 -0.14885764 -C 23.20391006 18.34150025 13.46373227 -0.10141168 -0.12855095 0.12370229 -H 12.49999989 13.74106244 20.24942127 0.00535536 -0.01833236 -0.00869666 -H 13.62518014 12.49999989 19.57149863 -0.02749352 -0.00546051 0.02761993 -H 14.06305567 13.35666620 21.07884562 -0.03049515 0.01360610 -0.01860572 -H 14.66676273 17.13548709 19.24600713 0.01496576 0.02575314 0.01401445 -H 22.08316626 14.65612851 14.33287637 -0.01423472 -0.02544770 -0.01474546 -H 22.68680790 18.43494876 12.49999993 0.03079311 -0.01418665 0.02031577 -H 23.12475620 19.29169455 14.00732073 0.02762663 0.00551388 -0.02814013 -H 24.24993976 18.05060243 13.32940682 -0.00623839 0.01790192 0.00926821 -O 14.14161969 14.51651592 19.32163307 0.21524760 -0.18127456 0.10905335 -O 16.17848988 13.53093842 19.69349125 -0.24141283 0.29810798 -0.14496786 -O 17.59930502 13.29661742 17.14492772 0.14792143 0.34534845 -0.03891084 -O 19.15066036 18.49501598 16.43387485 -0.14912956 -0.34788672 0.03966606 -O 20.57125867 18.26074966 13.88512530 0.25722467 -0.32358471 0.15576268 -O 22.60827549 17.27533462 14.25753115 -0.21419338 0.17741833 -0.11157160 -S 16.49885490 18.09916806 17.93371965 0.02932169 -0.20995618 -0.00240956 -S 20.25116817 13.69253751 15.64516552 -0.03016383 0.20866933 0.00260836 +Lattice="4.45022518 -0.0 2.56911683 2.22511209 4.53996285 1.28455791 -0.04472141 -0.0 5.21636644" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-32.72862621 dataset=Alexandria index=77 pbc="T T T" +Y 0.00000000 0.00000000 0.00000000 9.13200000 0.00000000 0.00000000 -0.00000000 -0.00000000 +Al 4.42786423 2.26998143 5.17729980 0.78100000 -0.00000000 0.00000000 -0.00000000 -0.00000000 +Al 2.20275163 2.26998143 3.89274138 0.78100000 -0.00000000 0.00000000 -0.00000000 -0.00000000 +Cu 5.27175713 4.53996285 6.28495722 15.36300000 -0.00000000 0.00137985 0.00000000 -0.00239018 +Cu 1.35885873 0.00000000 2.78508396 15.36300000 -0.00000000 -0.00137985 -0.00000000 0.00239018 +Cu 2.22511240 1.73262025 1.28455822 15.36300000 -0.00000000 -0.00000000 0.00275988 -0.00000000 +Cu 4.40550346 2.80734260 7.78548296 15.36300000 -0.00000000 0.00000000 -0.00275988 0.00000000 12 -Lattice="28.94146232 0.0 0.0 0.0 28.08646509 0.0 0.0 0.0 30.95128321" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-77.28310317 stress="3.565053893463979e-05 1.9750856172273515e-05 -1.6289933120462124e-05 1.9750856172273515e-05 2.207893907622797e-05 -7.161033216344883e-06 -1.6289933120462124e-05 -7.161033216344883e-06 5.3560774065690325e-05" free_energy=-77.28310317 dataset=MAD pbc="T T T" -C 13.33883028 13.06993261 14.26556157 -0.21948340 -0.18046335 -0.03174102 -C 14.40811833 13.95570192 14.81428047 -0.07183691 -0.07167294 0.01105086 -C 14.53334978 14.13077834 16.13699315 0.07183691 0.07167294 -0.01105086 -C 15.60266706 15.01654034 16.68570895 0.21948340 0.18046335 0.03174102 -H 13.83458971 13.61530267 16.80196909 -0.00458306 0.00191192 0.02594299 -H 14.07337501 13.42463208 12.50000009 -0.06704569 -0.04011333 0.04285569 -H 14.86814345 14.66176925 18.45128312 0.06704569 0.04011333 -0.04285569 -H 15.10687637 14.47118124 14.14930081 0.00458306 -0.00191192 -0.02594299 -O 12.49999991 12.50000009 14.94517159 0.28643120 0.19397574 -0.24557286 -O 13.34074591 12.91359071 12.89822673 0.05851256 0.07563105 0.24905030 -O 15.60075461 15.17283366 18.05305988 -0.05851256 -0.07563105 -0.24905030 -O 16.44146241 15.58646500 16.00612927 -0.28643120 -0.19397574 0.24557286 -15 -Lattice="28.87987236 0.0 0.0 0.0 30.90867959 0.0 0.0 0.0 29.6937324" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-100.1831125 stress="4.6880536780330476e-05 -9.83050170344865e-06 -1.571356096023243e-05 -9.83050170344865e-06 6.512265167613161e-05 -1.1984228049971555e-05 -1.571356096023243e-05 -1.1984228049971555e-05 3.954599585179517e-05" free_energy=-100.1831125 dataset=MAD pbc="T T T" -C 14.52114349 14.81790381 15.00468067 0.02358416 -0.01963009 0.02465343 -H 14.53612406 17.99553027 14.45693820 -0.04829825 -0.07292148 -0.02634037 -H 15.70088252 13.07637775 14.84105722 -0.00910977 0.09918040 -0.01421066 -N 13.17510723 17.26467878 13.10250344 0.02651825 0.00365824 0.04571093 -N 13.44085057 13.37563497 16.42165400 0.01930291 0.01487349 -0.02166516 -N 13.49937448 14.64597675 15.81435927 0.24582304 -0.09826185 -0.10427021 -N 14.00084689 17.12366627 14.37500666 0.07251343 -0.06259540 -0.12253238 -N 14.79066461 16.02379729 14.36240138 -0.04606313 -0.02009892 0.01867220 -N 15.56376031 14.04803722 14.55816117 -0.09845633 0.12990750 0.00956590 -N 15.92315011 15.91444331 13.55757057 -0.01495714 -0.21745784 0.10210382 -N 16.37987229 14.73288392 13.70038941 -0.16825365 0.12262522 0.08514680 -O 12.50000007 13.21175127 17.19373231 0.05379241 0.02105396 -0.06504251 -O 12.79989299 18.40867948 12.89950194 0.02568277 -0.07603916 0.04852255 -O 12.94554170 16.23198579 12.50000009 0.00495683 0.05466590 0.03895260 -O 14.31519419 12.50000011 16.16956252 -0.08703553 0.12104004 -0.01926696 -11 -Lattice="26.68551634 0.0 0.0 0.0 27.42782516 0.0 0.0 0.0 30.45397558" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-78.87001383 stress="2.4283714725891475e-05 -2.8178310314787487e-05 -4.2898329127834444e-06 -2.8178310314787487e-05 4.826686333831692e-05 -3.258835469333545e-06 -4.2898329127834444e-06 -3.258835469333545e-06 8.568519114418974e-05" free_energy=-78.87001383 dataset=MAD pbc="T T T" -C 12.86641263 14.28185864 15.69912856 -0.04181482 0.08427191 0.05075395 -C 13.01154208 14.34884397 13.45648897 -0.02506615 0.00584369 0.24904758 -C 13.66592831 13.06877530 15.70849712 0.07008581 -0.07079158 0.06204246 -C 13.81338660 13.15996733 13.46756508 -0.00984821 -0.03296096 0.21706628 -H 12.77198993 14.82068649 12.49999995 0.00132548 0.01829874 -0.01498022 -H 14.18551640 12.75869249 12.52113775 -0.01812761 -0.01710816 -0.01993259 -N 12.49999994 14.70430940 16.93600369 0.16038214 -0.25114086 -0.07022687 -N 12.52884272 14.92782506 14.54945657 0.15241912 -0.22728251 -0.03585595 -N 13.89696884 12.57529277 16.95192624 -0.15873557 0.25980816 -0.07928066 -N 14.14713248 12.50000010 14.56966461 -0.12847112 0.23051297 -0.02653886 -S 13.14533258 13.61236929 17.95397563 -0.00214908 0.00054861 -0.33209513 -21 -Lattice="30.07486532 0.0 0.0 0.0 29.08916044 0.0 0.0 0.0 30.37038358" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-121.15799818 stress="3.1579427226154665e-05 1.3676195068343368e-05 -8.998670816205685e-06 1.3676195068343368e-05 2.1311957468802932e-05 1.5806060125478024e-06 -8.998670816205685e-06 1.5806060125478024e-06 3.375233997173054e-05" free_energy=-121.15799818 dataset=MAD pbc="T T T" -C 13.36420971 15.64096086 16.34826086 0.08499309 -0.02502294 -0.02955053 -C 13.57617946 13.50803424 14.05526167 -0.20824209 -0.18612679 -0.02900893 -C 14.62081006 14.49518799 14.44882357 -0.03064656 -0.01095733 0.00546470 -C 14.65367828 14.91963520 15.90797533 -0.12175177 -0.08648472 0.04151532 -C 14.96286684 13.73446048 16.84568370 0.00440085 0.07997291 -0.05420850 -C 15.48748437 14.94170457 13.50927536 0.04784843 0.02293962 0.04831255 -C 16.60947745 15.91786232 13.69051974 -0.09054737 -0.07278280 -0.03316092 -H 12.50000003 14.97170364 16.25372241 -0.00939960 0.04350199 0.02515570 -H 12.87626818 12.50000000 12.62133221 0.05317262 0.05204682 0.02218773 -H 13.18245316 16.54089745 15.74347749 -0.01213484 -0.00393475 0.00340832 -H 13.45436543 15.94694450 17.40113949 -0.02365101 0.02236479 -0.01659391 -H 14.13437438 13.01545120 16.84560930 0.02714914 -0.01510402 0.02012972 -H 15.10422021 14.10832979 17.87038348 0.01306483 -0.05014738 0.00699608 -H 15.48383148 15.63240690 16.01304168 0.00853872 0.01993031 -0.01034538 -H 15.37854419 14.54076692 12.50000010 -0.00742234 -0.01626823 -0.01700552 -H 15.88070091 13.21421452 16.53612294 -0.00053991 -0.00977267 0.03940859 -H 16.51636326 16.52489754 14.59915454 0.04038835 -0.00433410 -0.02714306 -H 16.67028371 16.58916044 12.82064210 0.00672125 0.00435818 0.03603792 -H 17.57486529 15.38320123 13.73646406 -0.02585565 0.03041944 -0.00879786 -O 12.73196175 13.02316564 14.81035414 0.29245328 0.16196040 -0.28314531 -O 13.60947715 13.14294230 12.72094312 -0.04853943 0.04344127 0.26034330 -21 -Lattice="30.07486532 0.0 0.0 0.0 29.08916044 0.0 0.0 0.0 30.37038358" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-121.15799818 stress="3.1579427226154665e-05 1.3676195068343368e-05 -8.998670816205685e-06 1.3676195068343368e-05 2.1311957468802932e-05 1.5806060125478024e-06 -8.998670816205685e-06 1.5806060125478024e-06 3.375234621323967e-05" free_energy=-121.15799818 dataset=MAD pbc="T T T" -C 13.36420971 15.64096086 16.34826086 0.08499309 -0.02502294 -0.02955053 -C 13.57617946 13.50803424 14.05526167 -0.20824209 -0.18612679 -0.02900893 -C 14.62081006 14.49518799 14.44882357 -0.03064656 -0.01095733 0.00546470 -C 14.65367828 14.91963520 15.90797533 -0.12175176 -0.08648472 0.04151532 -C 14.96286684 13.73446048 16.84568370 0.00440085 0.07997291 -0.05420850 -C 15.48748437 14.94170457 13.50927536 0.04784843 0.02293962 0.04831255 -C 16.60947745 15.91786232 13.69051974 -0.09054737 -0.07278280 -0.03316092 -H 12.50000003 14.97170364 16.25372241 -0.00939960 0.04350199 0.02515569 -H 12.87626818 12.50000000 12.62133221 0.05317262 0.05204682 0.02218773 -H 13.18245316 16.54089745 15.74347749 -0.01213484 -0.00393475 0.00340832 -H 13.45436543 15.94694450 17.40113949 -0.02365101 0.02236479 -0.01659391 -H 14.13437438 13.01545120 16.84560930 0.02714914 -0.01510402 0.02012972 -H 15.10422021 14.10832979 17.87038348 0.01306483 -0.05014738 0.00699608 -H 15.48383148 15.63240690 16.01304168 0.00853872 0.01993031 -0.01034538 -H 15.37854419 14.54076692 12.50000010 -0.00742234 -0.01626823 -0.01700552 -H 15.88070091 13.21421452 16.53612294 -0.00053991 -0.00977267 0.03940859 -H 16.51636326 16.52489754 14.59915454 0.04038835 -0.00433410 -0.02714306 -H 16.67028371 16.58916044 12.82064210 0.00672125 0.00435818 0.03603792 -H 17.57486529 15.38320123 13.73646406 -0.02585565 0.03041944 -0.00879786 -O 12.73196175 13.02316564 14.81035414 0.29245328 0.16196040 -0.28314531 -O 13.60947715 13.14294230 12.72094312 -0.04853943 0.04344127 0.26034330 +Lattice="4.99355855 2.31e-06 0.0 2.31e-06 4.99355855 0.0 0.0 0.0 8.39078301" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-41.69235703 dataset=Alexandria index=78 pbc="T T T" +Al 2.49678043 2.49678043 0.00000000 0.76800000 -0.00000000 -0.00000000 -0.00000000 0.00000000 +Al 2.49678043 2.49678043 2.77517756 0.76600000 0.00000000 -0.00000000 0.00000000 -0.00052060 +Al 2.49678043 2.49678043 5.61560545 0.76600000 0.00000000 0.00000000 -0.00000000 0.00052060 +Al 2.49677928 0.00000115 1.40860975 0.75600000 0.00000000 -0.00000000 0.00000000 0.00225707 +Al 2.49677928 0.00000115 4.19539150 0.75700000 0.00000000 -0.00000000 -0.00000000 0.00000000 +Al 2.49677928 0.00000115 6.98217326 0.75600000 0.00000000 0.00000000 0.00000000 -0.00225707 +Al 0.00000115 2.49677928 1.40860975 0.75600000 0.00000000 0.00000000 0.00000000 0.00225707 +Al 0.00000115 2.49677928 4.19539150 0.75700000 0.00000000 -0.00000000 -0.00000000 0.00000000 +Al 0.00000115 2.49677928 6.98217326 0.75600000 0.00000000 0.00000000 -0.00000000 -0.00225707 +Ga 0.00000000 0.00000000 2.80399470 11.67700000 0.00000000 -0.00000000 0.00000000 0.00067126 +Ga 0.00000000 0.00000000 5.58678831 11.67700000 0.00000000 0.00000000 -0.00000000 -0.00067126 +Ag 0.00000000 0.00000000 0.00000000 9.55400000 0.00000000 -0.00000000 -0.00000000 0.00000000 +12 +Lattice="5.77195678 0.02587868 -1.32230865 5.17594015 2.55456673 -1.32230865 -0.02191402 -0.00516549 5.1869151" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-99.36658549 dataset=Alexandria index=79 pbc="T T T" +B 3.84860084 0.90712436 -0.27470862 2.11300000 0.00000000 0.00220789 0.00052040 -0.00186832 +B 2.55132822 0.60135402 1.53274405 2.04800000 0.00000000 -0.00114773 -0.00027052 0.00229901 +B 10.88931851 2.56663819 -0.04291154 2.10000000 -0.00000000 -0.00005824 -0.00001373 -0.00132277 +C 0.01322250 0.00311627 5.15616216 2.48300000 -0.00000000 0.00191013 0.00045022 -0.00198450 +C 10.08749194 2.37764584 -1.40777818 2.66900000 0.00000000 0.00258693 0.00060974 -0.00301690 +C 10.00565900 2.35835747 1.28869478 2.53300000 0.00000000 -0.00028117 -0.00006627 -0.00015355 +C 7.22878142 1.70384092 -0.05096029 2.60400000 -0.00000000 -0.00055973 -0.00013193 0.00193975 +C 6.42120572 1.51349333 1.27374007 2.49700000 0.00000000 -0.00078748 -0.00018561 0.00097188 +C 3.68461074 0.86847133 2.63756631 2.48800000 -0.00000000 -0.00038683 -0.00009118 0.00004927 +C 2.64042717 0.62235471 3.89603545 2.50000000 -0.00000000 -0.00138452 -0.00032634 0.00208498 +C 7.27064916 1.71370909 2.56448808 2.50200000 0.00000000 -0.00263116 -0.00062017 -0.00008414 +C 6.38306138 1.50450278 -1.34486791 2.49000000 0.00000000 0.00053190 0.00012537 0.00108529 +4 +Lattice="4.00271443 -1e-08 1.21678053 1.81641267 3.56684274 1.21678053 -0.06255078 -0.03834035 7.39781061" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-15.25289627 dataset=Alexandria index=80 pbc="T T T" +Ga -0.04080546 -0.02501152 7.32627018 11.56700000 -0.00000000 0.00006641 0.00004071 -0.00021847 +Ga 2.86078074 1.75351999 4.97327815 11.60100000 -0.00000000 -0.00073587 -0.00045105 0.00242070 +As 0.69550238 0.42630939 4.90412282 2.76400000 0.00000000 0.00075859 0.00046498 -0.00249544 +Se 3.61769796 2.21747345 2.48333428 3.81100000 0.00000000 -0.00008913 -0.00005464 0.00029322 +4 +Lattice="5.4473521 0.0 0.0 2.72367605 4.7175453 0.0 2.72367605 1.5725151 4.44774437" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-16.67139327 dataset=Alexandria index=81 pbc="T T T" +Pb 5.44735210 3.14503020 2.22387218 12.08600000 -0.00000000 0.00000000 -0.00000000 -0.00000000 +Y 8.17102815 4.71754530 3.33580828 8.98500000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 +Ca 2.72367605 1.57251510 1.11193609 8.15800000 -0.00000000 -0.00000000 0.00000000 0.00000000 +In 0.00000000 0.00000000 0.00000000 11.43900000 -0.00000000 0.00000000 0.00000000 0.00000000 +4 +Lattice="3.6169193 0.0 0.0 0.0 2.62424962 0.01254913 0.0 2.60088164 5.11924821" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-33.17367322 dataset=Alexandria index=82 pbc="T T T" +Ir 1.80845965 3.91884845 3.84884801 8.52000000 -0.26900000 0.00000000 0.00000000 0.00000000 +Mn 0.00000000 2.62465063 0.05728390 11.76200000 1.66400000 0.00000352 0.00291410 -0.00287132 +Mn 0.00000000 2.61216462 2.52116390 11.76200000 1.66400000 -0.00000352 -0.00291410 0.00287132 +Ni 1.80845965 1.30628281 1.28294934 14.54600000 0.32400000 0.00000000 -0.00000000 0.00000000 +18 +Lattice="8.14359765 0.0 0.0 -4.07179883 7.05256245 0.0 0.0 0.0 5.6919865" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-120.0635038 dataset=Alexandria index=83 pbc="T T T" +Zr -1.00418320 1.73929632 1.42299662 9.89500000 0.00400000 0.00033839 -0.00058610 -0.00000000 +Zr -3.06761563 5.31326613 4.26898987 9.89500000 0.00400000 -0.00033839 0.00058610 0.00000000 +Zr 6.13523125 0.00000000 4.26898987 9.89500000 0.00400000 0.00067677 0.00000000 0.00000000 +Zr 2.00836640 0.00000000 1.42299662 9.89500000 0.00400000 -0.00067677 0.00000000 -0.00000000 +Zr 3.06761562 5.31326613 1.42299662 9.89500000 0.00400000 0.00033839 0.00058610 0.00000000 +Zr 1.00418320 1.73929632 4.26898987 9.89500000 0.00400000 -0.00033839 -0.00058610 -0.00000000 +Zr -0.00000004 4.70170832 0.00000000 10.07300000 0.03500000 0.00000000 0.00000000 0.00000000 +Zr 4.07179886 2.35085413 0.00000000 10.07300000 0.03500000 0.00000000 0.00000000 0.00000000 +Zr 4.07179886 2.35085413 2.84599325 10.07300000 0.03500000 -0.00000000 0.00000000 0.00000000 +Zr -0.00000004 4.70170832 2.84599325 10.07300000 0.03500000 -0.00000000 0.00000000 0.00000000 +Ga -1.58611870 2.74723818 4.26898987 11.87700000 -0.00000000 0.00005556 -0.00009624 -0.00000000 +Ga -2.48568013 4.30532427 1.42299662 11.87700000 -0.00000000 -0.00005556 0.00009624 -0.00000000 +Ga 4.97136025 0.00000000 1.42299662 11.87700000 -0.00000000 0.00011113 0.00000000 0.00000000 +Ga 3.17223740 0.00000000 4.26898987 11.87700000 -0.00000000 -0.00011113 0.00000000 -0.00000000 +Ga 2.48568012 4.30532427 4.26898987 11.87700000 -0.00000000 0.00005556 0.00009624 0.00000000 +Ga 1.58611870 2.74723818 1.42299662 11.87700000 -0.00000000 -0.00005556 -0.00009624 -0.00000000 +H 0.00000000 0.00000000 0.00000000 0.49300000 -0.00000000 -0.00000000 0.00000000 0.00000000 +H 0.00000000 0.00000000 2.84599325 0.49300000 -0.00000000 0.00000000 0.00000000 0.00000000 +18 +Lattice="10.74165652 0.5692571 -3.69682568 -5.92526622 9.25556716 -2.93248991 -0.19633553 -0.5692571 11.35830799" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-24.43469448 dataset=Alexandria index=84 pbc="T T T" +K -3.06080087 4.34315503 4.21290904 7.54000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 +K 0.00000000 0.00000000 0.00000000 7.54000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 +Rb 3.34195616 2.95569581 -0.61904417 7.29500000 0.00000000 0.00152002 0.00016976 0.00092933 +Rb 1.27809399 6.29986210 5.34803184 7.29500000 0.00000000 -0.00152002 -0.00016976 -0.00092933 +Rb 5.26042479 6.86912788 -3.25962763 7.29500000 0.00000000 0.00135357 -0.00016976 0.00115842 +Rb -0.64037614 2.38644796 7.98862846 7.29500000 0.00000000 -0.00135357 0.00016976 -0.00115842 +Rb -2.29372204 6.68565354 8.24187080 7.29400000 0.00000000 0.00161850 -0.00067722 0.00017223 +Rb 6.91377681 2.56991362 -3.51287840 7.29400000 0.00000000 -0.00161850 0.00067722 -0.00017223 +Rb 3.61206475 7.25491121 1.03163366 7.29400000 0.00000000 -0.00066397 -0.00067722 -0.00148605 +Rb 1.00799002 2.00065595 3.69735874 7.29400000 0.00000000 0.00066397 0.00067722 0.00148605 +Rb -2.64499993 8.92648344 3.64059746 7.29700000 0.00000000 -0.00131248 0.00212493 0.00180651 +Rb 7.26505470 0.32908372 1.08839494 7.29700000 0.00000000 0.00131248 -0.00212493 -0.00180651 +Rb 5.10528173 3.39371589 4.06112248 7.29700000 0.00000000 -0.00146431 0.00181522 0.00201548 +Rb -0.48522696 5.86185127 0.66786992 7.29700000 0.00000000 0.00146431 -0.00181522 -0.00201548 +Ag 2.86103669 3.42199852 7.15011805 9.49800000 0.00000000 0.00473597 -0.00672016 -0.00651863 +Ag 1.75901808 5.83356864 -2.42112565 9.49800000 0.00000000 -0.00473597 0.00672016 0.00651863 +Ag 4.08144321 0.00000000 2.96528717 9.49600000 0.00000000 0.00017234 -0.00000000 0.00012521 +Ag 0.53861156 9.25556716 1.76370523 9.49600000 0.00000000 -0.00017234 0.00000000 -0.00012521 +6 +Lattice="4.67464366 -0.29976063 -2.11132207 -2.9117387 4.20607178 -0.48017754 -0.24686852 0.29976064 5.12337972" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-27.09604397 dataset=Alexandria index=85 pbc="T T T" +Na 0.70764223 0.56961368 1.33999396 6.08700000 -0.00000000 -0.00076245 0.00108766 0.00112082 +Na 0.80839421 3.63645811 1.19188615 6.08700000 -0.00000000 0.00076245 -0.00108766 -0.00112082 +Ni 2.33732183 -0.14988031 -1.05566103 14.48600000 0.00000000 -0.00000000 0.00000000 -0.00000000 +Ni -1.45586935 2.10303589 -0.24008877 14.48600000 0.00000000 -0.00000000 0.00000000 -0.00000000 +Pt -1.57930361 2.25291621 2.32160109 8.77500000 0.00000000 -0.00000000 0.00000000 -0.00000000 +Pt 0.88145248 1.95315558 -1.29574981 8.77500000 0.00000000 -0.00000000 0.00000000 -0.00000000 +5 +Lattice="5.54720536 0.0 0.0 0.0 5.54720536 0.0 0.0 0.0 5.54720536" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-20.31433615 dataset=Alexandria index=86 pbc="T T T" +Y 0.00000000 2.77360268 0.00000000 9.00600000 -0.00000000 0.00000000 0.00000000 0.00000000 +Y 0.00000000 0.00000000 2.77360268 9.27000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 2.77360268 0.00000000 0.00000000 8.81100000 0.00000000 0.00000000 0.00000000 0.00000000 +Ca 0.00000000 0.00000000 0.00000000 8.63500000 -0.00000000 0.00000000 0.00000000 0.00000000 +S 2.77360268 2.77360268 2.77360268 3.53300000 -0.00000000 0.00000000 0.00000000 0.00000000 +6 +Lattice="4.51062396 -0.00253661 -0.0025049 2.2501219 5.50186313 -0.28250608 2.2501219 -0.21327331 5.50498158" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-20.42633385 dataset=Alexandria index=87 pbc="T T T" +K 2.25425740 1.27693310 1.26096976 7.60900000 -0.00000000 -0.00008414 -0.00091876 -0.00090727 +K 4.50239523 2.99231582 2.95490794 7.61500000 0.00000000 0.00056031 -0.00114791 -0.00113356 +Au 2.25217196 4.40069574 0.83643040 9.70300000 -0.00000000 0.00056283 0.00233497 -0.00591643 +Au 2.25217196 0.89172255 4.38982571 9.63000000 0.00000000 0.00056283 -0.00588659 0.00240922 +Si 6.75577325 3.50214813 5.17456203 1.56900000 -0.00000000 -0.00080091 0.00111477 0.00448985 +Si 6.75577325 5.21820769 3.43677788 1.57700000 -0.00000000 -0.00080091 0.00450351 0.00105821 +6 +Lattice="5.47762087 0.0 0.0 -2.73881044 4.74375883 0.0 0.0 0.0 9.19556621" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-16.56290757 dataset=Alexandria index=88 pbc="T T T" +Cs 0.00000000 0.00000000 0.00000000 6.56400000 -0.00000000 -0.00000000 0.00000000 0.00000000 +Rb 0.00000000 0.00000000 4.59778311 7.32300000 0.00000000 -0.00000000 0.00000000 0.00000000 +Na -0.00000003 3.16250590 6.18832171 6.03700000 0.00000000 0.00000000 -0.00000000 -0.00332692 +Na 2.73881046 1.58125293 3.00724450 6.03700000 0.00000000 0.00000000 0.00000000 0.00332692 +Te -0.00000003 3.16250590 2.60189144 3.42300000 -0.00000000 -0.00000000 0.00000000 0.00180443 +Te 2.73881046 1.58125293 6.59367477 3.42300000 -0.00000000 0.00000000 -0.00000000 -0.00180443 +8 +Lattice="8.48050075 0.0 0.0 0.0 8.48050075 0.0 4.24025037 4.24025037 3.02661296" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-27.43518673 dataset=Alexandria index=89 pbc="T T T" +As 0.00000000 0.00000000 0.00000000 2.75600000 0.00000000 -0.00000000 0.00000000 -0.00000000 +As 8.48050075 4.24025037 1.51330648 2.75900000 -0.00000000 0.00000000 0.00000000 -0.00000000 +Ca 4.24025037 4.24025037 0.00000000 8.12100000 -0.00000000 0.00000000 0.00000000 -0.00000000 +Ca 4.24025037 8.48050075 1.51330648 8.12100000 0.00000000 0.00000000 0.00000000 -0.00000000 +In 6.74665067 2.12012519 0.75665324 11.37200000 0.00000000 0.00590629 0.00000000 0.00000000 +In 1.73385008 6.36037556 0.75665324 11.38100000 -0.00000000 -0.00590629 0.00000000 0.00000000 +In 6.36037556 5.97410045 2.26995972 11.37700000 0.00000000 0.00000000 -0.00590629 -0.00000000 +In 10.60062593 10.98690104 2.26995972 11.38500000 -0.00000000 0.00000000 0.00590629 -0.00000000 +9 +Lattice="3.73572798 -4e-08 2e-08 -1.86786408 7.11070421 -2.53414814 -1e-06 -0.01358532 9.51399923" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-49.90554685 dataset=Alexandria index=90 pbc="T T T" +Zr 3.73569386 -0.00675004 4.75698443 9.94200000 0.13100000 0.00000000 0.00000000 -0.00000000 +V 1.86783325 2.15041792 6.95505451 11.38500000 1.37700000 -0.00000000 0.00182887 0.00134321 +V -0.00004880 4.94680048 0.02476112 11.38500000 1.37700000 0.00000000 -0.00182887 -0.00134321 +Te -0.00003269 4.18353594 6.86502598 3.37300000 -0.09700000 -0.00000000 -0.00519407 0.00598898 +Te 1.86781340 2.91368246 0.11478965 3.37300000 -0.09700000 0.00000000 0.00519407 -0.00598898 +Te 1.86781142 6.79905892 -0.66532882 3.40200000 -0.09300000 -0.00000000 -0.00191241 0.00250454 +Te 1.86783357 2.13655700 4.25898667 3.42400000 -0.04800000 -0.00000000 -0.00149501 0.00234608 +Te -0.00003070 0.29815947 7.64515396 3.40200000 -0.09300000 0.00000000 0.00191241 -0.00250454 +Te -0.00003231 4.96064007 2.72083656 3.42400000 -0.04800000 0.00000000 0.00149501 -0.00234608 +20 +Lattice="6.72479232 -0.04933694 -0.05120061 2.07531172 8.63966084 0.28509078 2.07531172 -0.03530206 8.64429117" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-89.37029237 dataset=Alexandria index=91 pbc="T T T" +Li 3.75650980 7.55785133 1.30283776 2.19100000 0.00400000 -0.00000000 -0.00066268 0.00063856 +Li 7.11890596 0.99717051 7.57534358 2.19100000 0.00400000 -0.00000000 0.00066268 -0.00063856 +Mn 3.75650980 1.89084116 6.76357277 11.41000000 3.76100000 -0.00000000 -0.00792815 0.00763957 +Mn 7.11890596 6.66418068 2.11460857 11.41000000 3.76100000 0.00000000 0.00792815 -0.00763957 +Ge 4.71685934 6.74096991 5.53097290 12.26200000 0.02900000 0.00619377 -0.00525003 -0.00244861 +Ge 2.79616026 3.30234626 1.96245783 12.26200000 0.02900000 -0.00619377 0.00225236 0.00533717 +Ge 6.15855642 1.81405193 3.34720844 12.26200000 0.02900000 -0.00619377 0.00525003 0.00244861 +Ge 8.07925550 5.25267558 6.91572351 12.26200000 0.02900000 0.00619377 -0.00225236 -0.00533717 +Se 4.70378547 8.31871785 7.35495640 3.82200000 -0.05000000 -0.00006649 0.00193673 -0.00091054 +Se 2.80923413 1.53808922 0.31819463 3.82200000 -0.05000000 0.00006649 0.00098169 -0.00190165 +Se 6.17163029 0.23630399 1.52322494 3.82200000 -0.05000000 0.00006649 -0.00193673 0.00091054 +Se 8.06618163 7.01693262 8.55998671 3.82200000 -0.05000000 -0.00006649 -0.00098169 0.00190165 +Se 5.36526735 7.73015556 3.45492956 3.83400000 -0.03100000 0.00097593 0.00112343 0.00068099 +Se 2.14775225 5.41362384 1.05089261 3.83400000 -0.03100000 -0.00097593 -0.00063888 -0.00114790 +Se 5.51014841 0.82486628 5.42325178 3.83400000 -0.03100000 -0.00097593 -0.00112343 -0.00068099 +Se 8.72766351 3.14139800 7.82728873 3.83400000 -0.03100000 0.00097593 0.00063888 0.00114790 +Se 9.21507888 5.94376685 4.89819531 3.80100000 0.00100000 0.00147714 -0.00109703 0.00253183 +Se 5.02273304 3.85580681 2.73136416 3.80100000 0.00100000 -0.00147714 -0.00257075 0.00100244 +Se 1.66033688 2.61125499 3.97998603 3.80100000 0.00100000 -0.00147714 0.00109703 -0.00253183 +Se 5.85268272 4.69921503 6.14681718 3.80100000 0.00100000 0.00147714 0.00257075 -0.00100244 3 -Lattice="26.00670571 0.0 0.0 0.0 25.65467537 0.0 0.0 0.0 26.15226433" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-14.23204336 stress="6.187226721015451e-06 -4.813826328428722e-07 -2.786877515270756e-06 -4.813826328428722e-07 6.367250568733303e-06 -6.717112121275563e-07 -2.786877515270756e-06 -6.717112121275563e-07 6.7017892163715194e-06" free_energy=-14.23204336 dataset=MAD pbc="T T T" -H 12.50000009 12.49999993 13.65226446 0.03102119 0.05030821 -0.05436968 -H 13.50670562 12.67049603 12.49999987 -0.05938168 0.03805900 0.04781746 -O 12.83828023 13.15467544 13.01625656 0.02836048 -0.08836722 0.00655222 +Lattice="5.41741184 -0.02925193 0.03193629 4.52322065 2.98099704 0.0323904 0.89419117 0.26406709 2.99864444" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-24.84074452 dataset=Alexandria index=92 pbc="T T T" +Ru 0.93542566 0.27631777 2.98526956 12.67800000 -0.00000000 -0.00490638 -0.00145767 0.00159144 +Se 3.85204674 1.14283954 2.03922981 3.86300000 -0.00000000 -0.00022316 -0.00006630 0.00007238 +Ta 6.94154242 2.06072198 1.03711620 8.83100000 0.00000000 0.00512954 0.00152397 -0.00166382 +4 +Lattice="5.10001854 0.0 0.0 2.55000927 4.41674562 0.0 2.55000927 1.47224854 4.1641477" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-23.2301367 dataset=Alexandria index=93 pbc="T T T" +Y 5.10001854 2.94449708 2.08207385 9.11000000 0.00000000 -0.00000000 0.00000000 0.00000000 +Mg 2.55000927 1.47224854 1.04103693 6.36700000 0.00000000 0.00000000 -0.00000000 0.00000000 +Ir 7.65002781 4.41674562 3.12311077 8.03600000 -0.00000000 -0.00000000 0.00000000 0.00000000 +Pm 0.00000000 0.00000000 0.00000000 9.12800000 0.00000000 -0.00000000 0.00000000 -0.00000000 +16 +Lattice="7.25210454 -0.01541385 0.0 0.01541301 7.25210427 0.0 0.0 0.0 10.47572839" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-76.11659086 dataset=Alexandria index=94 pbc="T T T" +La 6.35912146 6.33214754 0.00000000 8.64000000 -0.00000000 -0.00000000 0.00000000 0.00000000 +La 2.72526094 2.71370101 0.00000000 8.63600000 -0.00000000 -0.00000000 -0.00000000 0.00000000 +La 6.35136416 2.70608101 5.23786420 8.60200000 0.00000000 0.00000000 0.00000000 0.00000000 +La 6.35140030 2.70602291 0.00000000 8.63400000 -0.00000000 -0.00000000 0.00000000 0.00000000 +La 2.73305458 6.33980373 5.23786420 8.60200000 0.00000000 -0.00000000 0.00000000 0.00000000 +La 2.73299664 6.33984011 0.00000000 8.63400000 -0.00000000 0.00000000 0.00000000 0.00000000 +La 4.55205112 0.87926723 2.70089430 8.62100000 0.00000000 0.00397446 -0.00399139 -0.00572891 +La 4.55205112 0.87926723 7.77483409 8.62100000 0.00000000 0.00397446 -0.00399139 0.00572891 +La 0.89860885 4.54827230 2.70089430 8.62100000 0.00000000 -0.00397446 0.00399139 -0.00572891 +La 0.89860885 4.54827230 7.77483409 8.62100000 0.00000000 -0.00397446 0.00399139 0.00572891 +La 4.55961340 4.54027258 2.70089629 8.62100000 0.00000000 0.00399139 0.00397446 -0.00572891 +La 4.55961340 4.54027258 7.77483210 8.62100000 0.00000000 0.00399139 0.00397446 0.00572891 +La 0.89102476 0.88724524 2.70096962 8.62100000 0.00000000 -0.00399139 -0.00397446 -0.00572891 +La 0.89102476 0.88724524 7.77475877 8.62100000 0.00000000 -0.00399139 -0.00397446 0.00572891 +Cd 2.72533362 2.71377338 5.23786420 10.30700000 -0.00000000 -0.00000000 0.00000000 0.00000000 +Sn 6.35907059 6.33209688 5.23786420 12.25900000 -0.00000000 -0.00000000 0.00000000 0.00000000 +4 +Lattice="3.24100301 0.0 0.0 1.62050151 2.80679094 0.0 1.62050151 0.93559698 10.94266795" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-24.20590204 dataset=Alexandria index=95 pbc="T T T" +Pr 3.24100302 1.87119396 5.47133398 9.16600000 0.03000000 0.00000000 -0.00000000 0.00000000 +Sc 1.62050313 0.93559792 8.34620012 9.42900000 0.01700000 -0.00000000 0.00000000 -0.00089001 +Sc 4.86150290 2.80679000 2.59646783 9.42900000 0.01700000 0.00000000 -0.00000000 0.00089001 +V 0.00000000 0.00000000 0.00000000 11.32000000 2.37000000 0.00000000 -0.00000000 0.00000000 +4 +Lattice="3.92326533 0.0 0.0 0.0 3.92326533 0.0 0.0 0.0 6.86754014" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-30.04885905 dataset=Alexandria index=96 pbc="T T T" +Sr 1.96163266 1.96163266 5.15065511 8.02300000 -0.00000000 0.00000000 0.00000000 0.00000000 +W 0.00000000 0.00000000 0.53813667 10.10500000 0.00000000 0.00000000 -0.00000000 0.00303378 +W 0.00000000 0.00000000 2.89563340 10.10500000 0.00000000 0.00000000 -0.00000000 -0.00303378 +Y 1.96163266 1.96163266 1.71688504 9.39500000 0.00000000 0.00000000 -0.00000000 -0.00000000 3 -Lattice="25.52016102 0.0 0.0 0.0 25.46294928 0.0 0.0 0.0 26.52309069" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-14.23203302 stress="5.134983180501046e-06 1.5129979856962348e-06 5.741626659991269e-07 1.5129979856962348e-06 5.1229557924154684e-06 -5.163350839478185e-07 5.741626659991269e-07 -5.163350839478185e-07 9.264421791767542e-06" free_energy=-14.23203302 dataset=MAD pbc="T T T" -H 12.80728668 12.96294940 12.50000004 -0.02400699 -0.03763869 0.07272417 -H 13.02016106 12.89141201 14.02309065 -0.04053733 -0.02898649 -0.06270715 -O 12.49999996 12.49999988 13.29937205 0.06454432 0.06662518 -0.01001701 +Lattice="0.0 3.69295488 3.69295488 3.69295488 0.0 3.69295488 3.69295488 3.69295488 0.0" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-9.60971178 dataset=Alexandria index=97 pbc="T T T" +Sb 1.84647744 1.84647744 1.84647744 2.40800000 0.00000000 0.00000000 0.00000000 0.00000000 +Au 5.53943232 5.53943232 5.53943232 9.56000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 +Sr 0.00000000 0.00000000 0.00000000 8.05400000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 +4 +Lattice="3.82427814 0.0 0.0 0.0 3.82427814 0.0 0.0 0.0 7.25412349" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-25.5837428 dataset=Alexandria index=98 pbc="T T T" +Sc 0.00000000 0.00000000 5.68978104 9.41400000 -0.00000000 0.00000000 -0.00000000 0.00041878 +Sc 0.00000000 0.00000000 1.56434245 9.41400000 -0.00000000 0.00000000 0.00000000 -0.00041878 +Nd 1.91213907 1.91213907 3.62706174 8.92800000 -0.00000000 0.00000000 0.00000000 0.00000000 +Zr 1.91213907 1.91213907 0.00000000 9.94700000 0.00000000 0.00000000 0.00000000 0.00000000 +8 +Lattice="8.48728476 -3.00661776 -0.64661968 8.48728476 3.00661776 -0.64661968 7.81562954 0.0 4.51749984" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-6.74592994 dataset=Alexandria index=99 pbc="T T T" +Ca 0.00000000 0.00000000 0.00000000 8.07900000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 +Cu 12.39509953 0.00000000 1.61213024 15.28600000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 +Hg 19.00992523 -1.48608676 3.33768617 10.47300000 0.00000000 0.00167987 -0.00059098 0.00056256 +Hg 19.34190556 0.00000000 0.78520685 10.47300000 0.00000000 0.00181189 -0.00000000 -0.00045249 +Hg 5.78027383 -1.48608676 -0.11342569 10.47300000 0.00000000 -0.00167987 -0.00059098 -0.00056256 +Hg 5.44829350 0.00000000 2.43905363 10.47300000 0.00000000 -0.00181189 -0.00000000 0.00045249 +Hg 5.78027383 1.48608676 -0.11342569 10.47300000 0.00000000 -0.00167987 0.00059098 -0.00056256 +Hg 19.00992523 1.48608676 3.33768617 10.47300000 0.00000000 0.00167987 0.00059098 0.00056256 +6 +Lattice="6.00434638 0.0 0.0 0.0 3.41888403 0.0 -3.00217318 -1.70944202 8.50423273" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-17.05483554 dataset=Alexandria index=100 pbc="T T T" +Pb 3.00217319 -0.00000000 2.63767606 11.90600000 0.00000000 -0.00000000 -0.00000000 -0.00068815 +Pb 0.00000001 1.70944201 5.86655667 11.90600000 0.00000000 0.00000000 0.00000000 0.00068815 +Cd 4.45169674 1.70944202 0.00000000 10.28700000 -0.00000000 -0.00251659 0.00000000 -0.00000000 +Cd -1.44952354 -0.00000000 8.50423273 10.28700000 -0.00000000 0.00251659 -0.00000000 0.00000000 +Sb -0.00000297 1.70944032 2.58036952 2.36900000 -0.00000000 -0.00000000 -0.00000000 -0.00513967 +Sb 3.00217617 0.00000169 5.92386321 2.36900000 -0.00000000 0.00000000 0.00000000 0.00513967 3 -Lattice="26.09881854 0.0 0.0 0.0 25.94734346 0.0 0.0 0.0 25.53200653" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-14.23200931 stress="7.86104967235832e-06 -1.3789366111813883e-06 4.195604849509985e-07 -1.3789366111813883e-06 6.7870295065037064e-06 -2.075900969232268e-06 4.195604849509985e-07 -2.075900969232268e-06 4.847162228670065e-06" free_energy=-14.23200931 dataset=MAD pbc="T T T" -H 12.49999991 13.44734334 12.51685939 0.07805540 -0.01585980 0.00162546 -H 13.59881863 12.50000012 13.03200643 -0.01701463 0.06984744 -0.04567055 -O 13.46263343 13.30384415 12.50000010 -0.06104077 -0.05398764 0.04404509 +Lattice="4.11765331 0.0 0.0 2.05882666 3.56599237 0.0 2.05882666 1.18866412 3.36204985" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-16.84004673 dataset=Alexandria index=101 pbc="T T T" +Cr 0.00000000 0.00000000 0.00000000 10.53900000 3.14400000 -0.00000000 -0.00000000 -0.00000000 +Ir 4.11765331 2.37732825 1.68102493 8.14800000 -0.60400000 0.00000000 0.00000000 0.00000000 +Cl 6.17647997 3.56599237 2.52153739 4.93800000 -0.13300000 0.00000000 0.00000000 0.00000000 +4 +Lattice="2.70554146 0.01064058 0.0 -0.0105833 2.70554168 0.0 0.0 0.0 7.18771136" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-20.50873708 dataset=Alexandria index=102 pbc="T T T" +Au 1.34747908 1.35809113 5.39078352 9.78800000 0.06300000 -0.00000000 0.00000000 -0.00000000 +Co 0.00000000 0.00000000 0.17340986 8.02200000 1.72800000 -0.00000000 0.00000000 0.00025640 +Co 0.00000000 0.00000000 3.42044582 8.02200000 1.72800000 0.00000000 -0.00000000 -0.00025640 +Cu 1.34747908 1.35809113 1.79692784 15.36000000 0.10600000 -0.00000000 0.00000000 -0.00000000 +9 +Lattice="4.0745778 -7.05737577 0.0 4.0745778 7.05737577 0.0 0.0 0.0 2.65811032" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-41.93077758 dataset=Alexandria index=103 pbc="T T T" +Tc 0.00000000 0.00000000 1.32905516 11.22700000 1.15600000 0.00000000 -0.00000000 -0.00000000 +Tc 4.07457780 2.35245864 0.00000000 11.21300000 1.12600000 0.00000000 -0.00000000 -0.00000000 +Tc 4.07457780 -2.35245864 0.00000000 11.21300000 1.12600000 0.00000000 -0.00000000 -0.00000000 +Ag 1.26117518 2.18441949 0.00000000 9.55700000 0.06600000 0.00172589 0.00298933 -0.00000000 +Ag 2.61497790 4.52927458 1.32905516 9.54300000 0.05000000 0.00104145 0.00180384 -0.00000000 +Ag 1.26117518 -2.18441949 0.00000000 9.55700000 0.06600000 0.00172589 -0.00298933 0.00000000 +Ag 5.62680524 0.00000000 0.00000000 9.55700000 0.06600000 -0.00345178 -0.00000000 0.00000000 +Ag 2.61497790 -4.52927458 1.32905516 9.54300000 0.05000000 0.00104145 -0.00180384 -0.00000000 +Ag 2.91919981 0.00000000 1.32905516 9.54300000 0.05000000 -0.00208289 -0.00000000 0.00000000 +5 +Lattice="4.91548721 0.0 0.0 0.0 4.91548721 0.0 0.0 0.0 4.91548721" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-36.99913777 dataset=Alexandria index=104 pbc="T T T" +V 0.00000000 0.00000000 0.00000000 12.21700000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 0.00000000 2.45774361 0.00000000 8.24600000 -0.00000000 0.00000000 0.00000000 0.00000000 +Hf 0.00000000 0.00000000 2.45774361 8.24600000 -0.00000000 0.00000000 0.00000000 0.00000000 +Hf 2.45774361 0.00000000 0.00000000 8.24600000 -0.00000000 0.00000000 0.00000000 0.00000000 +Li 2.45774361 2.45774361 2.45774361 2.19500000 -0.00000000 0.00000000 0.00000000 0.00000000 +8 +Lattice="5.50434822 0.0 0.0 0.0 5.50434822 0.0 2.75217411 2.75217411 5.46130942" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-57.10248267 dataset=Alexandria index=105 pbc="T T T" +Ru 2.75217411 2.75217411 0.00000000 12.82000000 -0.00000000 0.00000000 -0.00000000 0.00000000 +Ru 2.75217411 5.50434822 2.73065471 12.82600000 0.00000000 0.00000000 -0.00000000 0.00000000 +As 4.13459232 1.37608705 1.36532736 2.87800000 0.00000000 0.00750815 -0.00000000 0.00000000 +As 1.36975590 4.12826116 1.36532736 2.87700000 0.00000000 -0.00750815 -0.00000000 0.00000000 +As 4.12826116 4.12193001 4.09598207 2.87600000 -0.00000000 0.00000000 -0.00750815 0.00000000 +As 6.88043527 6.88676643 4.09598207 2.88100000 -0.00000000 0.00000000 0.00750815 0.00000000 +Os 0.00000000 0.00000000 0.00000000 12.67800000 -0.00000000 0.00000000 -0.00000000 0.00000000 +Os 5.50434822 2.75217411 2.73065471 12.67300000 0.00000000 0.00000000 -0.00000000 0.00000000 +8 +Lattice="7.03605079 0.0 0.0 0.0 7.03605079 0.0 3.5180254 3.5180254 2.49230159" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-60.27950558 dataset=Alexandria index=106 pbc="T T T" +Tc 4.91035923 1.75901270 0.62307540 11.40800000 -0.00000000 -0.04102850 0.00000000 -0.00000000 +Tc 2.12569156 5.27703809 0.62307540 11.46700000 -0.00000000 0.04102850 0.00000000 -0.00000000 +Tc 5.27703810 5.64371696 1.86922619 11.38700000 -0.00000000 0.00000000 0.04102850 0.00000000 +Tc 8.79506349 8.42838463 1.86922619 11.43700000 -0.00000000 0.00000000 -0.04102850 0.00000000 +Ga 0.00000000 0.00000000 0.00000000 11.69900000 0.00000000 -0.00000000 0.00000000 0.00000000 +Ga 7.03605079 3.51802540 1.24615079 11.69700000 0.00000000 -0.00000000 0.00000000 0.00000000 +Fe 3.51802539 3.51802539 0.00000000 13.08100000 0.00000000 -0.00000000 0.00000000 0.00000000 +Fe 3.51802540 7.03605079 1.24615079 13.07400000 0.00000000 0.00000000 0.00000000 0.00000000 +5 +Lattice="6.95168535 0.0 0.0 0.0 6.95168535 0.0 0.0 0.0 6.95168535" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-7.35598066 dataset=Alexandria index=107 pbc="T T T" +Cs 3.47584267 3.47584267 3.47584267 6.54100000 -0.00900000 0.00000000 0.00000000 0.00000000 +Ni 0.00000000 0.00000000 0.00000000 14.48400000 0.42700000 0.00000000 0.00000000 0.00000000 +Rb 0.00000000 3.47584267 0.00000000 7.29700000 -0.00900000 0.00000000 0.00000000 0.00000000 +Rb 0.00000000 0.00000000 3.47584267 7.29300000 -0.00800000 0.00000000 0.00000000 0.00000000 +Rb 3.47584267 0.00000000 0.00000000 7.31200000 -0.00800000 0.00000000 0.00000000 0.00000000 +5 +Lattice="4.86572243 0.0 0.0 0.0 4.86572243 0.0 0.0 0.0 4.86572243" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-26.55227468 dataset=Alexandria index=108 pbc="T T T" +Ru 0.00000000 2.43286121 0.00000000 12.46600000 1.40600000 0.00000000 0.00000000 0.00000000 +Ru 0.00000000 0.00000000 2.43286121 12.92800000 1.15400000 0.00000000 0.00000000 0.00000000 +Ru 2.43286121 0.00000000 0.00000000 12.31300000 1.33800000 0.00000000 0.00000000 0.00000000 +Te 0.00000000 0.00000000 0.00000000 3.70600000 -0.06400000 0.00000000 0.00000000 0.00000000 +Se 2.43286121 2.43286121 2.43286121 3.55500000 0.14600000 0.00000000 0.00000000 0.00000000 +8 +Lattice="5.8990237 0.0 0.0 0.0 5.8990237 0.0 2.94951185 2.94951185 5.81751736" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-27.47027999 dataset=Alexandria index=109 pbc="T T T" +Ge 0.00000000 0.00000000 0.00000000 12.24300000 -0.00000000 -0.00000000 0.00000000 -0.00000000 +Ge 5.89902370 2.94951185 2.90875868 12.24600000 -0.00000000 -0.00000000 0.00000000 -0.00000000 +Au 4.47147542 1.47475592 1.45437934 9.72900000 -0.00000000 -0.00047409 0.00000000 -0.00000000 +Au 1.42754828 4.42426777 1.45437934 9.71900000 -0.00000000 0.00047409 -0.00000000 0.00000000 +Au 4.42426777 4.37706013 4.36313802 9.72900000 -0.00000000 -0.00000000 0.00047409 0.00000000 +Au 7.37377962 7.42098727 4.36313802 9.71800000 -0.00000000 -0.00000000 -0.00047409 0.00000000 +Ga 2.94951185 2.94951185 0.00000000 11.59700000 0.00000000 -0.00000000 0.00000000 -0.00000000 +Ga 2.94951185 5.89902370 2.90875868 11.59800000 0.00000000 -0.00000000 0.00000000 -0.00000000 3 -Lattice="25.24712862 0.0 0.0 0.0 26.25672996 0.0 0.0 0.0 25.89763576" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-14.23199298 stress="3.7694907799768096e-06 -3.266431385939744e-07 1.0118484934516903e-06 -3.266431385939744e-07 8.620847302779468e-06 -1.2212074340611923e-06 1.0118484934516903e-06 -1.2212074340611923e-06 7.195966942922452e-06" free_energy=-14.23199298 dataset=MAD pbc="T T T" -H 12.50000007 13.75673001 12.49999994 0.02000134 -0.02829778 0.07240920 -H 12.73359837 12.49999995 13.35807925 -0.00015425 0.08489087 -0.00131233 -O 12.74712855 13.47262274 13.39763582 -0.01984709 -0.05659309 -0.07109687 -12 -Lattice="29.72102259 0.0 0.0 0.0 29.60716229 0.0 0.0 0.0 29.11575817" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-68.45871899 stress="2.011222082613478e-05 1.2751284555506105e-05 9.190478633153202e-06 1.2751284555506105e-05 3.970509816092306e-05 -2.0175515970180358e-05 9.190478633153202e-06 -2.0175515970180358e-05 5.2746038671943156e-05" free_energy=-68.45871899 dataset=MAD pbc="T T T" -C 13.15068999 13.37320170 13.38132032 0.08746743 0.10524465 0.02096071 -C 15.01051508 14.87913152 14.68140036 -0.01102839 -0.06236536 0.03966383 -C 15.91934858 16.11729061 14.70457272 0.08813938 0.18941764 -0.11276630 -H 12.55982209 13.42328517 14.30571624 -0.02322836 -0.00450210 -0.04208021 -H 12.49999992 13.31193086 12.50000001 0.01154082 -0.00174537 0.02271661 -H 13.81427364 12.50000003 13.43613802 -0.02409589 0.00877974 -0.02155516 -H 16.50158490 15.63189391 16.61575816 -0.00426081 0.07008035 -0.09062125 -H 17.22102267 17.10716226 15.93835559 -0.04966646 -0.08426647 0.00335446 -N 16.59156886 16.31566718 15.86565558 -0.08598501 -0.05397569 -0.14601115 -O 15.99411271 16.85560471 13.70983459 -0.05498066 -0.24622990 0.33924191 -S 14.12564445 14.88036969 13.19161835 0.03688485 -0.13055724 0.17628538 -S 14.93147915 13.76215750 15.89359186 0.02921309 0.21011975 -0.18918883 -12 -Lattice="29.72102259 0.0 0.0 0.0 29.60716229 0.0 0.0 0.0 29.11575817" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-68.45871899 stress="2.011222082613478e-05 1.2751284555506105e-05 9.190478633153202e-06 1.2751284555506105e-05 3.970509816092306e-05 -2.0175515970180358e-05 9.190478633153202e-06 -2.0175515970180358e-05 5.2746038671943156e-05" free_energy=-68.45871899 dataset=MAD pbc="T T T" -C 13.15068999 13.37320170 13.38132032 0.08746743 0.10524465 0.02096071 -C 15.01051508 14.87913152 14.68140036 -0.01102839 -0.06236536 0.03966382 -C 15.91934858 16.11729061 14.70457272 0.08813938 0.18941764 -0.11276630 -H 12.55982209 13.42328517 14.30571624 -0.02322836 -0.00450210 -0.04208021 -H 12.49999992 13.31193086 12.50000001 0.01154083 -0.00174537 0.02271661 -H 13.81427364 12.50000003 13.43613802 -0.02409589 0.00877974 -0.02155516 -H 16.50158490 15.63189391 16.61575816 -0.00426081 0.07008035 -0.09062125 -H 17.22102267 17.10716226 15.93835559 -0.04966646 -0.08426647 0.00335446 -N 16.59156886 16.31566718 15.86565558 -0.08598501 -0.05397569 -0.14601115 -O 15.99411271 16.85560471 13.70983459 -0.05498066 -0.24622990 0.33924191 -S 14.12564445 14.88036969 13.19161835 0.03688485 -0.13055724 0.17628538 -S 14.93147915 13.76215750 15.89359186 0.02921309 0.21011975 -0.18918883 +Lattice="2.93331059 0.0 0.0 -1.46665529 2.54032148 0.0 0.0 0.0 7.11768773" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-20.25388399 dataset=Alexandria index=110 pbc="T T T" +Re 1.46665531 0.84677382 2.56458894 11.09300000 0.00000000 0.00000000 -0.00000000 -0.00041767 +Ca 0.00000000 0.00000000 7.08728666 8.39400000 -0.00000000 0.00000000 -0.00000000 -0.00748535 +Rh -0.00000001 1.69354766 4.58349986 13.32700000 -0.00000000 -0.00000000 0.00000000 0.00790302 +8 +Lattice="5.87781544 0.26952786 0.38412465 -2.65927107 5.24877481 -0.38412465 -2.65927107 -2.14674056 4.80506958" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-36.43368353 dataset=Alexandria index=111 pbc="T T T" +Tb 0.20529518 -0.11973820 3.76162839 8.10300000 -0.02900000 -0.00006368 0.00003714 0.00005294 +Tb 0.20529518 3.57801948 1.16703127 8.10300000 -0.02900000 -0.00006368 0.00003714 0.00005294 +V 1.13714024 3.03452181 4.32472781 11.29800000 1.33300000 -0.00109955 0.00064131 0.00091398 +Ga -1.39827299 2.36738555 3.37394119 11.74800000 -0.03100000 0.00245336 0.00111791 0.00159321 +Ga -2.74900498 3.15519859 1.19618322 11.74800000 -0.03100000 0.00023485 0.00241185 -0.00198365 +Ga -2.74900498 0.05151008 3.37394119 11.74800000 -0.03100000 0.00023485 -0.00268581 0.00159321 +Ga 1.77807847 1.10885099 1.58030787 11.74800000 -0.03100000 -0.00198366 -0.00139186 -0.00198365 +Ga -1.25131032 0.72982546 1.04012977 11.67800000 -0.03200000 0.00028751 -0.00016769 -0.00023899 +13 +Lattice="4.0291173 -7.85e-06 1.879e-05 2.495e-05 7.11809997 -3.98123778 -6.83e-06 -0.6069042 6.99262147" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-45.54894705 dataset=Alexandria index=112 pbc="T T T" +Al 2.01455865 -0.00000392 0.00000940 0.78300000 0.00000000 0.00000000 0.00000000 -0.00000000 +Al -0.00000066 1.14920017 5.98619351 0.80300000 -0.00000000 -0.00000001 -0.00153998 0.00254929 +Al 4.02913608 5.36198775 -2.97479103 0.80300000 -0.00000000 0.00000001 0.00153998 -0.00254929 +Zn 2.01454554 1.54418785 2.54599148 10.91800000 -0.00000000 -0.00000001 -0.00226571 -0.00143882 +Zn 2.01458988 4.96700007 0.46541100 10.91800000 -0.00000000 0.00000001 0.00226571 0.00143882 +Cu 0.00003382 4.22146956 -0.77279551 15.32600000 -0.00000000 -0.00000003 -0.00859380 0.00135108 +Cu 4.02910160 2.28971836 3.78419799 15.32600000 -0.00000000 0.00000003 0.00859380 -0.00135108 +Cu 4.02911068 0.77903308 1.38935451 15.36100000 -0.00000000 -0.00000005 -0.01285629 0.01063213 +Cu 0.00002474 5.73215484 1.62204797 15.36100000 -0.00000000 0.00000005 0.01285629 -0.01063213 +Cu 2.01457306 3.96315144 2.75693083 15.34600000 0.00000000 -0.00000002 -0.00205248 0.01438621 +Cu 2.01456455 0.36813413 4.66918700 15.34500000 -0.00000000 0.00000002 0.00440467 -0.00241241 +Cu 2.01457087 6.14305379 -1.65778452 15.34500000 -0.00000000 -0.00000002 -0.00440467 0.00241241 +Cu 2.01456236 2.54803648 0.25447165 15.34600000 0.00000000 0.00000002 0.00205248 -0.01438621 +4 +Lattice="3.94364427 0.0 0.0 0.0 3.99458794 0.0 0.0 0.0 3.99458794" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-35.24424416 dataset=Alexandria index=113 pbc="T T T" +Ag 1.97182214 0.00000000 1.99729397 9.70700000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 0.00000000 0.00000000 0.00000000 10.62400000 -0.00000000 0.00000000 0.00000000 0.00000000 +Mo 0.00000000 1.99729397 1.99729397 10.62400000 -0.00000000 0.00000000 0.00000000 0.00000000 +Re 1.97182214 1.99729397 0.00000000 11.22500000 -0.00000000 0.00000000 0.00000000 0.00000000 +5 +Lattice="5.791983 0.0 0.0 0.0 5.791983 0.0 0.0 0.0 5.791983" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-17.21326864 dataset=Alexandria index=114 pbc="T T T" +Sr 0.00000000 2.89599150 0.00000000 8.07200000 -0.00000000 0.00000000 0.00000000 0.00000000 +Sr 0.00000000 0.00000000 2.89599150 8.13800000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 2.89599150 0.00000000 0.00000000 7.96200000 -0.00000000 0.00000000 0.00000000 0.00000000 +Os 0.00000000 0.00000000 0.00000000 12.61500000 -0.00100000 0.00000000 0.00000000 0.00000000 +In 2.89599150 2.89599150 2.89599150 11.24700000 -0.00000000 0.00000000 0.00000000 0.00000000 +4 +Lattice="5.05518706 0.0 0.0 2.52759353 4.37792041 0.0 2.52759353 1.4593068 4.12754295" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-23.32018074 dataset=Alexandria index=115 pbc="T T T" +Au 5.05518706 2.91861360 2.06377147 9.61200000 0.05300000 -0.00000000 0.00000000 -0.00000000 +Pb 7.58278059 4.37792041 3.09565721 12.06800000 -0.01400000 -0.00000000 -0.00000000 0.00000000 +Zr 0.00000000 0.00000000 0.00000000 10.02200000 0.77200000 0.00000000 0.00000000 -0.00000000 +Zr 2.52759353 1.45930680 1.03188574 9.91400000 0.71300000 -0.00000000 -0.00000000 -0.00000000 +8 +Lattice="4.27117259 0.0 0.0 0.0 4.27117259 0.0 2.1355863 2.1355863 10.40883898" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-36.01248494 dataset=Alexandria index=116 pbc="T T T" +Pb 0.00000000 0.00000000 0.00000000 12.05400000 -0.01800000 -0.00000000 -0.00000000 0.00000000 +Pb 4.27117259 2.13558630 5.20441949 12.05300000 -0.01900000 -0.00000000 0.00000000 0.00000000 +Re 2.13558629 2.13558629 0.00000000 11.00400000 1.40800000 0.00000000 -0.00000000 0.00000000 +Re 2.13558630 4.27117259 5.20441949 11.00100000 1.40600000 0.00000000 0.00000000 0.00000000 +In 3.10373273 1.06779315 2.60220975 11.45800000 0.00500000 -0.00160273 -0.00000000 0.00000000 +In 1.16743986 3.20337944 2.60220975 11.46500000 0.00500000 0.00160273 0.00000000 0.00000000 +In 3.20337945 3.30302616 7.80662924 11.45000000 0.00500000 -0.00000000 0.00160273 -0.00000000 +In 5.33896574 5.23931903 7.80662924 11.45700000 0.00300000 0.00000000 -0.00160273 0.00000000 +5 +Lattice="4.87075833 0.0 0.0 0.0 4.87075833 0.0 0.0 0.0 4.87075833" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-21.80001259 dataset=Alexandria index=117 pbc="T T T" +Sc 0.00000000 0.00000000 0.00000000 9.62900000 -0.00000000 0.00000000 0.00000000 0.00000000 +Be 2.43537917 2.43537917 2.43537917 2.37600000 0.00000000 0.00000000 0.00000000 0.00000000 +S 0.00000000 2.43537917 0.00000000 3.65900000 0.00000000 0.00000000 0.00000000 0.00000000 +S 0.00000000 0.00000000 2.43537917 3.78700000 -0.00000000 0.00000000 0.00000000 0.00000000 +S 2.43537917 0.00000000 0.00000000 3.62500000 -0.00000000 0.00000000 0.00000000 0.00000000 +10 +Lattice="4.25039818 0.0 0.0 0.0 4.25039818 0.0 0.0 0.0 11.36047722" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-53.64694138 dataset=Alexandria index=118 pbc="T T T" +Ce 2.12519909 0.00000000 2.63006124 9.18800000 0.77400000 0.00000000 0.00000000 -0.00456913 +Ce 0.00000000 2.12519909 8.73041598 9.18800000 0.77400000 0.00000000 -0.00000000 0.00456913 +Tm 2.12519909 2.12519909 5.68023861 8.63000000 0.02600000 0.00000000 0.00000000 0.00000000 +Ga 0.00000000 0.00000000 5.68023861 11.69400000 -0.00100000 0.00000000 0.00000000 0.00000000 +Ga 2.12519909 0.00000000 9.97071392 11.81700000 0.00200000 -0.00000000 -0.00000000 0.00736201 +Ga 0.00000000 2.12519909 1.38976330 11.81700000 0.00200000 0.00000000 0.00000000 -0.00736201 +Pd 2.12519909 2.12519909 0.00000000 8.62600000 0.00700000 0.00000000 0.00000000 0.00000000 +Pd 0.00000000 0.00000000 0.00000000 8.62700000 0.01200000 0.00000000 0.00000000 0.00000000 +Pd 2.12519909 0.00000000 7.46053263 8.66500000 -0.01000000 0.00000000 -0.00000000 0.00073662 +Pd 0.00000000 2.12519909 3.89994459 8.66500000 -0.01000000 0.00000000 0.00000000 -0.00073662 +8 +Lattice="7.68414115 0.0 0.0 0.0 7.68414115 0.0 3.84207057 3.84207057 2.84002489" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-55.64472766 dataset=Alexandria index=119 pbc="T T T" +Sr 3.84207058 3.84207058 0.00000000 8.18600000 0.00000000 0.00000000 -0.00000000 0.00000000 +Sr 3.84207057 7.68414115 1.42001245 8.18600000 0.00000000 0.00000000 -0.00000000 0.00000000 +Ir 0.00000000 0.00000000 0.00000000 8.43100000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 7.68414115 3.84207057 1.42001245 8.42900000 0.00000000 0.00000000 -0.00000000 0.00000000 +Tc 6.28293086 1.92103529 0.71000622 11.32100000 0.00000000 -0.01804377 0.00000000 -0.00000000 +Tc 1.40121028 5.76310586 0.71000622 11.26600000 0.00000000 0.01804377 0.00000000 -0.00000000 +Tc 5.76310586 5.24328086 2.13001867 11.36400000 0.00000000 0.00000000 0.01804377 0.00000000 +Tc 9.60517643 10.12500144 2.13001867 11.28900000 0.00000000 0.00000000 -0.01804377 0.00000000 +4 +Lattice="9.41712884 0.02993522 0.01755043 8.99899817 2.77511146 0.01755043 8.99899817 1.37067962 2.41304559" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-33.51417902 dataset=Alexandria index=120 pbc="T T T" +Ag 20.56134388 3.13179473 1.83610984 9.56300000 0.00000000 0.00000000 0.00000000 -0.00000000 +Ru 27.27561674 4.15447711 2.43568847 12.66900000 0.00000000 0.01701193 0.00259117 0.00151915 +Ru 13.84707103 2.10911234 1.23653121 12.66900000 0.00000000 -0.01701193 -0.00259117 -0.00151915 +W 6.85378130 1.04393158 0.61203661 10.21400000 -0.00000000 -0.00000000 0.00000000 -0.00000000 +6 +Lattice="2.81026553 5e-08 0.81761453 1.1894074 4.94884324 1.15028886 0.21411123 0.0625434 4.50252824" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-41.20374397 dataset=Alexandria index=121 pbc="T T T" +Ni 1.74924482 4.53417070 4.46449862 14.60100000 -0.00000000 0.00223069 0.00998909 -0.00766721 +Ni 2.46453934 0.47721599 2.00593301 14.60100000 -0.00000000 -0.00223069 -0.00998909 0.00766721 +B 0.85137868 1.64339401 2.31214397 1.75600000 0.00000000 -0.00046312 0.00382957 0.00159180 +B 3.36240548 3.36799268 4.15828766 1.75600000 0.00000000 0.00046312 -0.00382957 -0.00159180 +Rh 1.78610447 1.78198190 4.33781636 13.43600000 0.00000000 -0.00154079 0.00409044 0.00529595 +Rh 2.42767969 3.22940479 2.13261527 13.43600000 0.00000000 0.00154079 -0.00409044 -0.00529595 +3 +Lattice="4.22359357 0.0 0.0 2.11179679 3.65773933 0.0 2.11179679 1.21924644 3.44854971" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-29.23946692 dataset=Alexandria index=122 pbc="T T T" +Cr 4.22359357 2.43849289 1.72427485 10.67700000 1.97300000 -0.00000000 -0.00000000 -0.00000000 +Ru 6.33539036 3.65773933 2.58641228 13.02400000 -0.09500000 0.00000000 0.00000000 -0.00000000 +Ta 0.00000000 0.00000000 0.00000000 8.81300000 -0.18100000 0.00000000 0.00000000 0.00000000 +11 +Lattice="6.7704641 -0.32368582 -1.25601797 -3.55974226 5.76820601 -1.25601809 -0.44802657 -0.7597318 10.34330324" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-43.92883656 dataset=Alexandria index=123 pbc="T T T" +Mn -0.56246599 2.97672271 9.08728519 11.25000000 4.28900000 0.00295926 -0.00174513 0.00000000 +Mn 3.32516126 1.70806568 -1.25601801 11.25000000 4.28900000 -0.00295926 0.00174513 -0.00000000 +Cu 1.45560616 2.46831651 1.56336405 15.31300000 -0.18300000 -0.00622301 -0.01055255 0.00561797 +Cu 1.30708911 2.21647188 6.26790313 15.31300000 -0.18300000 0.00622301 0.01055255 -0.00561797 +Br 3.72511515 2.00966798 6.87848035 4.86700000 0.02500000 -0.00096276 0.00120108 -0.00006545 +Br 2.80675518 0.45237616 0.95278687 4.86700000 0.02500000 -0.00151699 0.00026126 0.00006545 +Br -0.96241988 2.67512041 0.95278683 4.86700000 0.02500000 0.00096276 -0.00120108 0.00006545 +Br -0.04405991 4.23241223 6.87848031 4.86700000 0.02500000 0.00151699 -0.00026126 -0.00006545 +Br 1.38134763 2.34239420 3.91563359 4.87400000 -0.07200000 0.00000000 0.00000000 0.00000000 +Br 2.34273839 3.97265396 -0.12498298 4.86100000 0.04800000 0.00055171 0.00093556 -0.00323659 +Br 0.41995688 0.71213443 7.95625016 4.86100000 0.04800000 -0.00055171 -0.00093556 0.00323659 +4 +Lattice="4.90341154 0.00504621 0.00957899 2.18808446 4.38813815 -0.00957899 -3.08767857 -2.93600844 2.42686162" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-34.92029395 dataset=Alexandria index=124 pbc="T T T" +Li 0.39603309 -0.77784779 2.42686162 2.55000000 -0.00000000 0.00060578 0.00037528 -0.00000000 +Mn 1.27299169 1.79333311 1.20864131 11.88800000 0.00000000 0.00116260 0.00072023 -0.00000000 +Re 0.06553436 0.04059856 0.00000000 11.33900000 -0.00000000 0.00103891 0.00064361 -0.00000000 +Re 2.72732771 -0.33832422 1.21822031 11.33800000 -0.00000000 -0.00280729 -0.00173912 0.00000000 7 -Lattice="27.55473563 0.0 0.0 0.0 28.62286632 0.0 0.0 0.0 27.58133763" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-43.54000137 stress="3.252112739854056e-05 -1.668887790077033e-05 -1.5057409830355704e-05 -1.668887790077033e-05 4.8362689227926605e-05 -1.4088134670651663e-05 -1.5057409830355704e-05 -1.4088134670651663e-05 2.6783607651554116e-05" free_energy=-43.54000137 dataset=MAD pbc="T T T" -C 13.34858169 14.72166295 14.00220333 0.02755188 0.04382529 -0.06220428 -H 14.82559873 14.94293602 12.50000012 -0.00366265 -0.06541605 0.06617427 -N 14.50471832 12.49999986 14.42013893 -0.03317187 0.21158428 -0.13036384 -N 14.45305926 14.34873133 13.24004271 -0.08688425 -0.04381034 0.10809778 -N 15.05473565 13.16148317 13.48303071 -0.19967044 0.03634232 0.15095202 -S 12.49999998 16.12286646 13.86321904 0.12613598 -0.25064488 0.03558890 -S 13.14677025 13.34948302 15.08133751 0.16970133 0.06811939 -0.16824485 +Lattice="4.03745967 0.0 0.0 0.0 4.03747895 0.0 0.0 0.0 7.09293549" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-46.15172981 dataset=Alexandria index=125 pbc="T T T" +Er 0.00000000 0.00000000 3.54646775 8.95300000 -0.00000000 0.00000000 0.00000000 0.00000000 +P 2.01872983 2.01873947 0.00000000 2.32000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 0.00000000 2.01873947 5.65971645 8.77800000 0.00000000 0.00000000 -0.00000000 0.00059579 +Pt 0.00000000 2.01873947 1.43321904 8.77800000 0.00000000 -0.00000000 -0.00000000 -0.00059579 +Pt 2.01872983 0.00000000 5.65973063 8.77800000 0.00000000 0.00000000 0.00000000 0.00059579 +Pt 2.01872983 0.00000000 1.43320486 8.77800000 0.00000000 0.00000000 0.00000000 -0.00059579 +Pt 2.01872983 2.01873947 3.54646775 8.76200000 -0.00000000 0.00000000 0.00000000 0.00000000 +5 +Lattice="4.34198281 0.0 0.0 0.0 4.34198281 0.0 0.0 0.0 4.34198281" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-38.38087857 dataset=Alexandria index=126 pbc="T T T" +Nb 2.17099141 2.17099141 2.17099141 9.25300000 -0.00000000 0.00000000 0.00000000 0.00000000 +Tc 0.00000000 2.17099141 0.00000000 11.55500000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 0.00000000 0.00000000 2.17099141 11.75700000 -0.00000000 0.00000000 0.00000000 0.00000000 +Tc 2.17099141 0.00000000 0.00000000 11.21800000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 0.00000000 0.00000000 0.00000000 5.12400000 -0.00000000 0.00000000 0.00000000 0.00000000 +12 +Lattice="4.70265417 0.00382964 -1.44691568 -0.98415144 8.33503853 -3.17617848 0.18998973 -1.38667222 8.97920244" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-54.12282973 dataset=Alexandria index=127 pbc="T T T" +Y 0.97199724 6.15565352 3.17559326 8.99300000 0.00000000 -0.00235696 -0.00320062 -0.00766887 +Y 2.57821443 5.14574656 0.02776531 9.03500000 0.00000000 -0.00056207 -0.00076325 -0.00182880 +Y -0.49207572 4.16751927 -1.58808924 9.04600000 0.00000000 -0.00000000 0.00000000 0.00000000 +Y 1.33027803 1.80644939 4.32834297 9.03500000 0.00000000 0.00056207 0.00076325 0.00182880 +Y 2.93649522 0.79654243 1.18051502 8.99300000 0.00000000 0.00235696 0.00320062 0.00766887 +Pb 0.00000000 0.00000000 0.00000000 12.03000000 0.00000000 -0.00000000 0.00000000 0.00000000 +Tl 0.44768934 3.11328372 1.46370181 11.30500000 -0.00000000 0.00067218 0.00067680 0.00218645 +Tl -0.02642993 7.13023866 -0.06706780 11.30500000 -0.00000000 0.00062415 0.00108355 0.00203145 +Tl 2.08227552 2.28058358 -1.59177520 11.32600000 -0.00000000 0.00000088 -0.00000743 0.00000283 +Tl 1.82621694 4.67161237 5.94788348 11.32600000 -0.00000000 -0.00000088 0.00000743 -0.00000283 +Tl 3.93492239 -0.17804271 4.42317608 11.30500000 -0.00000000 -0.00062415 -0.00108355 -0.00203145 +Tl 3.46080312 3.83891223 2.89240647 11.30500000 -0.00000000 -0.00067218 -0.00067680 -0.00218645 +4 +Lattice="5.60216921 0.0 0.0 2.8010846 4.85162085 0.0 2.8010846 1.61720695 4.574152" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-15.79970741 dataset=Alexandria index=128 pbc="T T T" +Mg 0.00000000 0.00000000 0.00000000 6.30700000 -0.00000000 0.00000000 0.00000000 0.00000000 +Lu 5.60216920 3.23441390 2.28707600 7.76900000 0.00000000 -0.00000000 -0.00000000 0.00000000 +Pm 2.80108460 1.61720695 1.14353800 9.03700000 0.00000000 -0.00000000 -0.00000000 -0.00000000 +La 8.40325381 4.85162085 3.43061400 8.58700000 -0.00000000 -0.00000000 -0.00000000 0.00000000 +5 +Lattice="3.50481384 -0.01626755 -0.55648804 0.0171947 3.65891116 0.00141411 -2.63229019 -1.8185262 6.11161259" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-34.55836475 dataset=Alexandria index=129 pbc="T T T" +Mo -1.98112743 1.83769957 5.57956691 10.50400000 -0.00000000 -0.00130943 0.00013241 -0.00356728 +Co 1.14182587 -0.00671074 2.66943347 8.47000000 0.00000000 -0.00129112 0.00083234 -0.00063728 +Co -0.57383077 1.83199054 3.12499654 8.52000000 0.00000000 0.00185849 -0.00044232 0.00398915 +As 0.94116578 1.82426986 1.34808758 2.87500000 -0.00000000 -0.00313959 -0.00096897 -0.00166855 +As -0.36395990 0.00109369 4.50406176 2.88200000 0.00000000 0.00388165 0.00044654 0.00188396 7 -Lattice="27.55473563 0.0 0.0 0.0 28.62286632 0.0 0.0 0.0 27.58133763" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-43.54000137 stress="3.252112739854056e-05 -1.668887790077033e-05 -1.5057409830355704e-05 -1.668887790077033e-05 4.8362689227926605e-05 -1.4088134670651663e-05 -1.5057409830355704e-05 -1.4088134670651663e-05 2.6783607651554116e-05" free_energy=-43.54000137 dataset=MAD pbc="T T T" -C 13.34858169 14.72166295 14.00220333 0.02755189 0.04382529 -0.06220428 -H 14.82559873 14.94293602 12.50000012 -0.00366265 -0.06541605 0.06617427 -N 14.50471832 12.49999986 14.42013893 -0.03317187 0.21158428 -0.13036384 -N 14.45305926 14.34873133 13.24004271 -0.08688425 -0.04381034 0.10809778 -N 15.05473565 13.16148317 13.48303071 -0.19967044 0.03634232 0.15095202 -S 12.49999998 16.12286646 13.86321904 0.12613598 -0.25064488 0.03558890 -S 13.14677025 13.34948302 15.08133751 0.16970133 0.06811939 -0.16824485 -9 -Lattice="27.16533553 0.0 0.0 0.0 28.02561872 0.0 0.0 0.0 28.80701408" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-52.92197976 stress="2.468684755882315e-05 1.2392572543023341e-05 -1.0891433424666286e-05 1.2392572543023341e-05 2.7775708010131514e-05 6.657068803484566e-07 -1.0891433424666286e-05 6.657068803484566e-07 4.301068253360947e-05" free_energy=-52.92197976 dataset=MAD pbc="T T T" -C 13.57416203 14.23726458 13.57002391 0.06992068 0.01950960 -0.18013150 -H 12.67192599 12.49999991 13.03906685 -0.00719723 0.04994067 0.06968520 -H 12.50000011 12.91354706 14.73052081 0.03773085 0.02546188 -0.10092018 -H 12.74648288 15.11840096 16.30701404 0.05894335 -0.04089036 -0.00549523 -H 14.66533542 15.52561881 14.66914746 -0.08176659 -0.04025554 -0.00396705 -N 12.70905747 13.19349861 13.77668571 0.14563591 0.13637973 0.00104233 -N 13.72577421 15.12070775 14.66668216 0.04786632 -0.11716734 -0.12355836 -O 13.45975902 14.54750229 15.96104900 -0.07245454 0.05717816 -0.03424949 -O 14.13492165 14.50256574 12.50000004 -0.19867875 -0.09015679 0.37759428 -21 -Lattice="32.03022648 0.0 0.0 0.0 30.91832346 0.0 0.0 0.0 28.58311268" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-122.97101335 stress="2.6933641047922103e-05 1.0075044031000755e-06 -1.290417656305374e-05 1.0075044031000755e-06 4.1693224787318034e-05 -2.0769058522015354e-06 -1.290417656305374e-05 -2.0769058522015354e-06 2.0539133808836066e-05" free_energy=-122.97101335 dataset=MAD pbc="T T T" -C 13.43463136 14.52970560 14.29653323 0.25166126 0.03897458 -0.14251043 -C 15.15948788 15.29727277 13.32515587 -0.10052414 -0.08804841 -0.00142722 -C 17.09855743 16.76756891 15.33290202 0.02980301 -0.00957507 -0.08846203 -C 17.67314798 16.37714036 13.96795892 0.03005377 0.00937147 0.02018048 -C 18.31422304 14.98827319 14.02248178 -0.03007974 0.08102000 -0.02386034 -C 18.69508229 17.41583370 13.48554858 -0.07217725 -0.04962565 0.00710088 -H 12.49999992 14.39152389 14.83253891 0.00440822 0.00799552 0.00482128 -H 13.99748123 12.49999991 13.84305415 0.01926572 0.09502517 -0.02021687 -H 16.31682452 16.06317870 15.64841271 0.02015792 0.03330551 0.04257051 -H 16.66202164 17.77469125 15.30786836 -0.00363540 -0.00907788 0.01518174 -H 17.57810950 14.22332202 14.30019358 0.04714040 -0.03080000 0.00904053 -H 17.90537289 16.74635121 16.08311269 -0.02763603 0.02048749 0.02547690 -H 18.24985413 18.41832355 13.42270775 0.01472520 0.00997302 -0.00632297 -H 18.73900182 14.71549597 13.04719367 0.01722234 -0.02334561 0.02548024 -H 19.09886974 17.14326302 12.49999999 0.01049696 0.03449049 0.00466524 -H 19.11950777 14.99496886 14.77532638 -0.00009680 -0.05278886 -0.02044338 -H 19.53022656 17.45041338 14.20170818 0.00660290 0.02854549 -0.02839173 -N 14.02904413 15.68500370 14.01917157 0.03501822 -0.29756070 -0.07399031 -N 14.17349437 13.50019067 13.80050189 -0.03858858 0.14597367 0.02703954 -N 15.28016816 13.96386813 13.16613515 -0.18691195 0.17187644 0.08477721 -S 16.32918947 16.42947148 12.66258903 -0.02690603 -0.11621665 0.13929071 -3 -Lattice="26.00670571 0.0 0.0 0.0 25.65467537 0.0 0.0 0.0 26.15226433" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-14.23204336 stress="6.187226721015451e-06 -4.813826328428722e-07 -2.786877515270756e-06 -4.813826328428722e-07 6.367250568733303e-06 -6.717112121275563e-07 -2.786877515270756e-06 -6.717112121275563e-07 6.7017892163715194e-06" free_energy=-14.23204336 dataset=MAD pbc="T T T" -H 12.50000009 12.49999993 13.65226446 0.03102119 0.05030821 -0.05436968 -H 13.50670562 12.67049603 12.49999987 -0.05938168 0.03805900 0.04781746 -O 12.83828023 13.15467544 13.01625656 0.02836048 -0.08836722 0.00655222 +Lattice="3.94136836 0.0 0.0 0.0 3.94136836 0.0 1.97068418 1.97068418 5.70786679" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-41.54541924 dataset=Alexandria index=130 pbc="T T T" +Zn 0.00000000 0.00000000 0.00000000 10.94900000 -0.00000000 -0.00000000 0.00000000 0.00000000 +Ir 3.94136834 3.94136834 4.34171210 8.28100000 -0.00000000 0.00000000 0.00000000 -0.00210127 +Ir 1.97068420 1.97068420 1.36615469 8.28100000 -0.00000000 0.00000000 0.00000000 0.00210127 +N 3.94136836 3.94136836 2.62567512 3.54100000 -0.00000000 0.00000000 0.00000000 0.00002166 +N 1.97068418 1.97068418 3.08219167 3.54100000 -0.00000000 -0.00000000 -0.00000000 -0.00002166 +N 0.00000000 1.97068418 0.00000000 3.55700000 0.00000000 0.00000000 0.00000000 0.00000000 +N 1.97068418 0.00000000 0.00000000 3.55700000 0.00000000 0.00000000 0.00000000 0.00000000 +11 +Lattice="4.52842609 0.0 0.0 0.0 8.85895357 -1.22947552 0.0 -1.24111994 9.22447317" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-18.13367358 dataset=Alexandria index=131 pbc="T T T" +Tl 2.26421304 5.46796555 5.38990727 11.14400000 -0.00000000 -0.00000000 -0.00248968 0.00087600 +Tl 2.26421304 6.09949503 0.73191957 11.14400000 0.00000000 -0.00000000 -0.00350052 0.00058651 +Tl 2.26421304 2.14986808 2.60509038 11.14400000 -0.00000000 -0.00000000 0.00248968 -0.00087600 +Tl 2.26421304 1.51833860 7.26307808 11.14400000 0.00000000 -0.00000000 0.00350052 -0.00058651 +Hg 0.00000000 3.09412086 0.39114850 10.44000000 -0.00000000 -0.00000000 0.00023695 -0.00024330 +Hg 0.00000000 5.06096899 2.96368765 10.44000000 0.00000000 0.00000000 0.00202174 0.00279099 +Hg 0.00000000 -0.62055997 4.61223658 10.46800000 0.00000000 -0.00000000 0.00000000 0.00000000 +Hg 0.00000000 2.55686464 5.03131000 10.44000000 0.00000000 -0.00000000 -0.00202174 -0.00279099 +Hg 0.00000000 4.52371277 7.60384915 10.44000000 -0.00000000 -0.00000000 -0.00023695 0.00024330 +Te 0.00000000 7.86644489 6.07661553 3.34100000 0.00000000 0.00000000 0.00078848 -0.00317291 +Te 0.00000000 -0.24861126 1.91838212 3.34100000 0.00000000 -0.00000000 -0.00078848 0.00317291 +4 +Lattice="0.0 3.68522334 3.68522334 3.68522334 0.0 3.68522334 3.68522334 3.68522334 0.0" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-11.34808187 dataset=Alexandria index=132 pbc="T T T" +Hf 3.68522334 3.68522334 3.68522334 7.82300000 0.00000000 0.00000000 -0.00000000 -0.00000000 +Br 0.00000000 0.00000000 0.00000000 4.80200000 0.00000000 0.00000000 -0.00000000 -0.00000000 +Cd 1.84261167 1.84261167 1.84261167 10.31100000 0.00000000 0.00000000 0.00000000 -0.00000000 +Cd 5.52783501 5.52783501 5.52783501 10.31100000 0.00000000 -0.00000000 -0.00000000 0.00000000 +10 +Lattice="6.52964946 0.0 0.0 0.0 6.52964946 0.0 3.26482473 3.26482473 4.42045988" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-47.96886585 dataset=Alexandria index=133 pbc="T T T" +Sr 3.26482473 3.26482473 0.00000000 8.04900000 0.00900000 -0.00000000 -0.00000000 -0.00000000 +Rh 0.00000000 0.00000000 0.00000000 13.03800000 0.83000000 0.00000000 -0.00000000 -0.00000000 +Rb 6.52964946 3.26482473 2.21022994 7.30100000 0.00000000 0.00000000 -0.00000000 -0.00000000 +Rb 3.26482473 6.52964946 2.21022994 7.30100000 0.00000000 0.00000000 -0.00000000 -0.00000000 +F 3.26482470 3.26482470 2.38435791 6.08100000 -0.00700000 0.00000000 0.00000000 -0.00406052 +F 6.52964949 6.52964949 2.03610197 6.08100000 -0.00700000 -0.00000000 -0.00000000 0.00406052 +F 1.58844053 1.58844053 0.00000000 6.07100000 0.03400000 -0.00198458 -0.00198458 -0.00000000 +F 4.94120893 4.94120893 0.00000000 6.07100000 0.03400000 0.00198458 0.00198458 -0.00000000 +F 4.94120893 1.58844053 0.00000000 6.07100000 0.03400000 0.00198458 -0.00198458 -0.00000000 +F 1.58844053 4.94120893 0.00000000 6.07100000 0.03400000 -0.00198458 0.00198458 -0.00000000 3 -Lattice="25.52016102 0.0 0.0 0.0 25.46294928 0.0 0.0 0.0 26.52309069" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-14.23203302 stress="5.134983180501046e-06 1.5129979856962348e-06 5.741626659991269e-07 1.5129979856962348e-06 5.1229557924154684e-06 -5.163350839478185e-07 5.741626659991269e-07 -5.163350839478185e-07 9.264421791767542e-06" free_energy=-14.23203302 dataset=MAD pbc="T T T" -H 12.80728668 12.96294940 12.50000004 -0.02400699 -0.03763869 0.07272417 -H 13.02016106 12.89141201 14.02309065 -0.04053733 -0.02898649 -0.06270715 -O 12.49999996 12.49999988 13.29937205 0.06454432 0.06662518 -0.01001701 +Lattice="3.7245154 0.0 0.0 0.0 3.7245154 0.0 -1.8622577 -1.8622577 6.65619667" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-9.4159949 dataset=Alexandria index=134 pbc="T T T" +Sr 0.00000000 0.00000000 0.23876470 7.98600000 -0.00000000 -0.00000000 -0.00000000 -0.01901634 +Lu 0.00000000 0.00000000 3.92213034 7.64200000 -0.00000000 0.00000000 0.00000000 0.00736629 +Ag 1.86225770 1.86225770 2.49530163 9.54600000 0.00000000 -0.00000000 -0.00000000 0.01165005 +10 +Lattice="7.8618745 0.0 0.0 0.0 7.8618745 0.0 0.0 0.0 2.49269011" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-51.90882691 dataset=Alexandria index=135 pbc="T T T" +Ru 0.92843832 4.85937557 1.24634505 12.67300000 0.42000000 0.00266770 0.00266770 0.00000000 +Ru 4.85937557 6.93343618 1.24634505 12.67300000 0.42000000 0.00266770 -0.00266770 0.00000000 +Ru 6.93343618 3.00249893 1.24634505 12.67300000 0.42000000 -0.00266770 -0.00266770 0.00000000 +Ru 3.00249893 0.92843832 1.24634505 12.67300000 0.42000000 -0.00266770 0.00266770 -0.00000000 +Cu 2.54318039 6.47411764 0.00000000 15.35400000 0.04600000 -0.00795358 -0.00795358 0.00000000 +Cu 6.47411764 5.31869411 0.00000000 15.35400000 0.04600000 -0.00795358 0.00795358 0.00000000 +Cu 5.31869411 1.38775686 0.00000000 15.35400000 0.04600000 0.00795358 0.00795358 -0.00000000 +Cu 1.38775686 2.54318039 0.00000000 15.35400000 0.04600000 0.00795358 -0.00795358 -0.00000000 +Na 0.00000000 0.00000000 0.00000000 6.07800000 -0.00300000 0.00000000 0.00000000 0.00000000 +Na 3.93093725 3.93093725 0.00000000 6.07800000 -0.00300000 0.00000000 0.00000000 0.00000000 +5 +Lattice="4.66918882 0.0 0.0 0.0 4.66918882 0.0 0.0 0.0 4.66918882" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-26.63473868 dataset=Alexandria index=136 pbc="T T T" +Sb 2.33459441 2.33459441 2.33459441 2.26200000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 0.00000000 2.33459441 0.00000000 1.58900000 -0.00000000 0.00000000 0.00000000 0.00000000 +Si 0.00000000 0.00000000 2.33459441 1.58900000 -0.00000000 0.00000000 0.00000000 0.00000000 +Si 2.33459441 0.00000000 0.00000000 1.58900000 -0.00000000 0.00000000 0.00000000 0.00000000 +V 0.00000000 0.00000000 0.00000000 11.89900000 0.00000000 0.00000000 0.00000000 0.00000000 +5 +Lattice="4.42263017 0.0 0.0 0.0 4.90546308 0.0 0.0 0.0 4.42263017" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-22.10841894 dataset=Alexandria index=137 pbc="T T T" +O 0.00000000 0.00000000 2.21131508 4.71400000 -0.00000000 0.00000000 0.00000000 0.00000000 +O 2.21131508 0.00000000 0.00000000 4.95900000 0.00000000 0.00000000 0.00000000 0.00000000 +Au 0.00000000 2.45273154 0.00000000 9.85800000 -0.00000000 0.00000000 0.00000000 0.00000000 +Ba 2.21131508 2.45273154 2.21131508 7.87800000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 0.00000000 0.00000000 0.00000000 3.56600000 0.00000000 0.00000000 0.00000000 0.00000000 +2 +Lattice="4.2678017 0.0 0.0 2.13390085 3.69602469 0.0 2.13390085 1.23200823 3.4846455" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-13.68126489 dataset=Alexandria index=138 pbc="T T T" +Re 0.00000000 0.00000000 0.00000000 11.22700000 0.93800000 0.00000000 0.00000000 0.00000000 +Sb 6.40170255 3.69602469 2.61348413 2.54800000 -0.03800000 -0.00000000 -0.00000000 -0.00000000 +6 +Lattice="6.23136735 0.0 0.0 3.11568368 5.39652243 0.0 3.11568368 1.79884081 5.08789014" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-34.66775229 dataset=Alexandria index=139 pbc="T T T" +Pb 3.11568368 1.79884081 1.27197253 11.89900000 0.04700000 0.00000000 0.00000000 -0.00000000 +Gd 0.00000000 0.00000000 0.00000000 15.92500000 7.00200000 0.00000000 0.00000000 -0.00000000 +Sn 6.23137044 3.59767980 0.63566944 12.24300000 -0.01400000 -0.00000000 -0.00000000 0.00225768 +Sn 6.23137044 1.79854150 3.18003523 12.24300000 -0.01400000 -0.00000000 0.00212856 -0.00075256 +Sn 7.78946991 4.49724895 3.18003523 12.24300000 -0.01400000 -0.00184339 -0.00106428 -0.00075256 +Sn 4.67327097 4.49724895 3.18003523 12.24300000 -0.01400000 0.00184339 -0.00106428 -0.00075256 +4 +Lattice="5.07607478 0.00291576 0.0 1.73925759 4.76880768 0.0 -3.40766621 -2.38586174 2.90895487" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-8.80058166 dataset=Alexandria index=140 pbc="T T T" +Be 2.53803738 0.00145787 1.45447744 2.61200000 -0.00000000 0.00000000 -0.00000000 -0.00000000 +Si 3.40766619 2.38586172 0.00000000 1.54600000 0.00000000 -0.00000000 0.00000000 -0.00000000 +Cd 0.00000000 0.00000000 0.00000000 10.36000000 0.00000000 -0.00000000 0.00000000 -0.00000000 +Cd 0.86962878 2.38440383 1.45447744 10.36100000 0.00000000 0.00000000 -0.00000000 0.00000000 +12 +Lattice="3.9457573 0.0 0.0 0.0 8.32791675 0.12883328 0.0 -2.06534396 8.48810017" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-66.37258756 dataset=Alexandria index=141 pbc="T T T" +Li 0.98643932 -0.48600389 4.96436543 2.33200000 -0.00000000 0.00000000 -0.00041588 -0.00078331 +Li 2.95931797 6.74857668 3.65256802 2.33200000 -0.00000000 0.00000000 0.00041588 0.00078331 +Y 0.98643932 1.09348154 1.92181400 8.95500000 -0.00000000 -0.00000000 -0.00206528 -0.00319955 +Y 2.95931797 5.16909125 6.69511945 8.95500000 -0.00000000 0.00000000 0.00206528 0.00319955 +Ho 0.98643932 5.19271179 1.48966776 8.06600000 -0.00000000 0.00000000 -0.00227210 0.00395045 +Ho 2.95931797 1.06986100 7.12726569 8.06600000 -0.00000000 0.00000000 0.00227210 -0.00395045 +Se 2.95931797 7.30131508 1.20863744 3.91700000 -0.00000000 0.00000000 -0.00233198 -0.00018120 +Se 0.98643932 -1.03874229 7.40829601 3.91700000 -0.00000000 0.00000000 0.00233198 0.00018120 +Se 0.98643932 5.40821258 4.39484382 3.89900000 0.00000000 0.00000000 -0.00052568 0.00032992 +Se 2.95931797 0.85436021 4.22208963 3.89900000 0.00000000 0.00000000 0.00052568 -0.00032992 +Se 2.95931797 3.17253434 1.52092108 3.93700000 -0.00000000 0.00000000 0.00003822 0.00079706 +Se 0.98643932 3.09003845 7.09601237 3.93700000 -0.00000000 0.00000000 -0.00003822 -0.00079706 +80 +Lattice="11.0890552 0.0 0.0 -3.69635173 10.4548615 -0.0 -3.69635173 -5.22743075 9.05417565" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-540.71667609 dataset=Alexandria index=142 pbc="T T T" +Pr 6.46861553 3.26714422 1.13177196 8.78900000 0.03600000 0.00000000 0.00000000 0.00000000 +Pr 6.46861554 7.18771728 1.13177196 8.78900000 0.03600000 0.00000000 0.00000000 -0.00000000 +Pr -0.92408793 4.57400191 5.65885978 8.78900000 0.03600000 0.00000000 0.00000000 -0.00000000 +Pr 0.92408794 -0.65342884 3.39531587 8.78900000 0.03600000 0.00000000 0.00000000 0.00000000 +Pr 8.31679140 0.00000000 2.26354391 8.78900000 0.03600000 0.00000000 0.00000000 0.00000000 +Pr 0.92408794 5.22743075 2.26354391 8.78900000 0.03600000 0.00000000 0.00000000 0.00000000 +Pr 2.77226380 0.00000000 6.79063174 8.78900000 0.03600000 0.00000000 0.00000000 0.00000000 +Pr -4.62043966 5.22743075 6.79063174 8.78900000 0.03600000 0.00000000 0.00000000 -0.00000000 +Pr 2.77226381 5.88085959 5.65885978 8.78900000 0.03600000 0.00000000 0.00000000 -0.00000000 +Pr 4.62043967 0.65342884 3.39531587 8.78900000 0.03600000 0.00000000 0.00000000 0.00000000 +Pr -2.77226380 -1.96028653 7.92240369 8.78900000 0.03600000 0.00000000 0.00000000 0.00000000 +Pr -2.77226379 1.96028653 7.92240369 8.78900000 0.03600000 0.00000000 0.00000000 0.00000000 +Ge -0.92408793 2.61371537 2.26354391 12.57400000 -0.00900000 0.00000000 0.00000000 0.00000000 +Ge -1.84817586 5.22743075 0.00000000 12.28500000 -0.01400000 0.00000000 0.00000000 0.00000000 +Ge 0.00000000 0.00000000 0.00000000 12.28500000 -0.01400000 0.00000000 0.00000000 0.00000000 +Ge 2.77226380 1.96028653 1.13177196 12.57400000 -0.00900000 0.00000000 0.00000000 0.00000000 +Ge 3.69635174 -2.61371537 4.52708782 12.28500000 -0.01400000 0.00000000 0.00000000 0.00000000 +Ge 3.69635174 5.22743075 0.00000000 12.28500000 -0.01400000 0.00000000 0.00000000 0.00000000 +Ge -2.77226380 5.88085959 3.39531587 12.57400000 -0.00900000 0.00000000 0.00000000 0.00000000 +Ge 4.62043967 -3.26714422 7.92240369 12.57400000 -0.00900000 0.00000000 0.00000000 0.00000000 +Ge 4.62043967 4.57400191 3.39531587 12.57400000 -0.00900000 0.00000000 0.00000000 -0.00000000 +Ge 0.92408794 -2.61371537 6.79063174 12.57400000 -0.00900000 0.00000000 0.00000000 0.00000000 +Ge 2.77226380 7.84114613 2.26354391 12.57400000 -0.00900000 0.00000000 0.00000000 -0.00000000 +Ge 1.84817587 2.61371537 4.52708782 12.28500000 -0.01400000 0.00000000 0.00000000 0.00000000 +Ge 5.54452760 0.00000000 0.00000000 12.28500000 -0.01400000 0.00000000 0.00000000 -0.00000000 +Ge -1.84817586 -2.61371537 4.52708782 12.28500000 -0.01400000 0.00000000 0.00000000 0.00000000 +Ge -0.92408793 0.65342884 5.65885978 12.57400000 -0.00900000 0.00000000 0.00000000 0.00000000 +Ge -0.92408793 8.49457497 1.13177196 12.57400000 -0.00900000 0.00000000 0.00000000 -0.00000000 +Ge -3.69635173 2.61371537 4.52708782 12.28500000 -0.01400000 0.00000000 0.00000000 -0.00000000 +Ge 6.46861554 -0.65342884 5.65885978 12.57400000 -0.00900000 0.00000000 0.00000000 -0.00000000 +Ge 0.92408794 3.26714422 7.92240369 12.57400000 -0.00900000 0.00000000 0.00000000 -0.00000000 +Ge 4.62043967 2.61371537 6.79063174 12.57400000 -0.00900000 0.00000000 0.00000000 -0.00000000 +N 7.24372615 1.10091997 0.14982026 3.65500000 0.41800000 0.00013593 0.00163425 0.00200887 +N 0.14897732 3.29392351 3.64857329 3.65500000 0.41800000 -0.00013593 0.00255686 -0.00041087 +N 8.35575391 2.45404256 2.74697967 3.65500000 0.41800000 -0.00082454 -0.00187771 -0.00158719 +N 4.58147716 1.46178248 1.02833479 3.65500000 0.41800000 0.00082454 0.00043569 0.00241974 +N 1.37661809 3.72796006 6.15737572 3.65500000 0.41800000 -0.00149548 0.00207619 -0.00042169 +N 8.03317344 5.30060480 1.63028790 3.65500000 0.41800000 -0.00245594 0.00071789 -0.00042169 +N -0.96305043 6.21969083 3.77531446 3.65500000 0.41800000 0.00082454 -0.00231340 0.00083255 +N -2.73330129 8.99307902 1.02833479 3.65500000 0.41800000 -0.00082454 -0.00043569 0.00241974 +N 0.47155779 6.72690144 6.15737572 3.65500000 0.41800000 0.00149548 -0.00207619 -0.00042169 +N 4.90405763 5.15425670 1.63028790 3.65500000 0.41800000 0.00245594 -0.00071789 -0.00042169 +N 5.69350492 3.03442721 3.49875303 3.65500000 0.41800000 -0.00013593 -0.00092261 -0.00241974 +N 5.69350492 9.35394153 0.14982026 3.65500000 0.41800000 -0.00013593 -0.00163425 0.00200887 +N -3.22479394 4.58270845 4.67690808 3.65500000 0.41800000 0.00149548 0.00067290 0.00200887 +N 2.48864584 3.77897299 0.75177337 3.65500000 0.41800000 -0.00245594 0.00000625 -0.00083255 +N -3.84532905 7.42043429 3.49875303 3.65500000 0.41800000 0.00013593 0.00092261 -0.00241974 +N 1.99715319 -1.93350724 5.40560236 3.65500000 0.41800000 -0.00013593 0.00255686 0.00041087 +N -0.47155778 0.85474839 1.78010816 3.65500000 0.41800000 -0.00149548 -0.00140328 0.00158719 +N 2.48864584 6.60271446 0.87851453 3.65500000 0.41800000 -0.00245594 -0.00072413 0.00041087 +N 4.58147717 8.00081894 2.74697967 3.65500000 0.41800000 0.00082454 0.00187771 -0.00158719 +N -0.64046997 3.85214704 0.87851453 3.65500000 0.41800000 0.00245594 0.00072413 0.00041087 +N -2.31973365 6.08217914 7.27406749 3.65500000 0.41800000 -0.00149548 -0.00140328 -0.00158719 +N 2.81122631 4.23517067 3.77531446 3.65500000 0.41800000 -0.00082454 0.00231340 0.00083255 +N 5.07296982 5.87215305 4.67690808 3.65500000 0.41800000 -0.00149548 -0.00067290 0.00200887 +N 4.33682171 -1.44845776 8.30240228 3.65500000 0.41800000 -0.00245594 0.00000625 0.00083255 +N 0.88512543 0.99226008 5.27886119 3.65500000 0.41800000 0.00082454 -0.00231340 -0.00083255 +N -1.37661808 -0.64472230 4.37726757 3.65500000 0.41800000 0.00149548 0.00067290 -0.00200887 +N -0.64046997 6.67588851 0.75177337 3.65500000 0.41800000 0.00245594 -0.00000625 -0.00083255 +N -0.88512543 -2.77338819 6.30719598 3.65500000 0.41800000 -0.00082454 -0.00187771 0.00158719 +N 6.01608539 -0.85474839 1.78010816 3.65500000 0.41800000 0.00149548 0.00140328 0.00158719 +N 4.33682171 1.37528371 8.17566112 3.65500000 0.41800000 -0.00245594 -0.00072413 -0.00041087 +N 1.20770590 -1.37528371 8.17566112 3.65500000 0.41800000 0.00245594 0.00072413 -0.00041087 +N 1.69919855 7.16093799 3.64857329 3.65500000 0.41800000 0.00013593 -0.00255686 -0.00041087 +N 4.16790952 4.37268236 7.27406749 3.65500000 0.41800000 0.00149548 0.00140328 -0.00158719 +N 7.54168079 -2.19300354 5.55542262 3.65500000 0.41800000 -0.00013593 -0.00092261 0.00241974 +N 6.92114568 0.64472230 4.37726757 3.65500000 0.41800000 -0.00149548 -0.00067290 -0.00200887 +N -1.99715318 -4.12651078 8.90435539 3.65500000 0.41800000 0.00013593 0.00163425 -0.00200887 +N 1.20770590 1.44845776 8.30240228 3.65500000 0.41800000 0.00245594 -0.00000625 0.00083255 +N 3.22479395 -1.49947069 2.89679993 3.65500000 0.41800000 -0.00149548 0.00207619 0.00042169 +N -1.20770589 0.07317405 7.42388775 3.65500000 0.41800000 -0.00245594 0.00071789 0.00042169 +N -1.99715318 2.19300354 5.55542262 3.65500000 0.41800000 0.00013593 0.00092261 0.00241974 +N 6.42965303 -3.76564827 8.02584086 3.65500000 0.41800000 0.00082454 0.00043569 -0.00241974 +N 4.65940217 -0.99226008 5.27886119 3.65500000 0.41800000 -0.00082454 0.00231340 -0.00083255 +N -0.88512542 3.76564827 8.02584086 3.65500000 0.41800000 -0.00082454 -0.00043569 -0.00241974 +N -4.33682170 -0.07317405 7.42388775 3.65500000 0.41800000 0.00245594 -0.00071789 0.00042169 +N 2.31973365 1.49947069 2.89679993 3.65500000 0.41800000 0.00149548 -0.00207619 0.00042169 +N -4.65940217 2.77338819 6.30719598 3.65500000 0.41800000 0.00082454 0.00187771 0.00158719 +N 3.54737442 1.93350724 5.40560236 3.65500000 0.41800000 0.00013593 -0.00255686 0.00041087 +N -3.54737441 4.12651078 8.90435539 3.65500000 0.41800000 -0.00013593 -0.00163425 -0.00200887 +4 +Lattice="6.86003492 0.00470782 -0.00398167 4.47382282 5.20048176 0.00398166 -5.25582013 -3.49775477 2.68368842" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-21.56832396 dataset=Alexandria index=143 pbc="T T T" +Pb 0.57770282 0.26531590 -0.00000000 11.92700000 -0.00000000 0.00026314 0.00012085 -0.00000000 +Pb 3.48438610 -0.51465967 1.33985337 12.01100000 -0.00000000 -0.00058162 -0.00026711 0.00000000 +As -0.39211178 -1.26404718 2.68368842 2.74200000 -0.00000000 0.01598241 0.00734008 -0.00000000 +Os 2.81916932 2.32566583 1.34383504 12.50800000 -0.00000000 -0.01566393 -0.00719382 0.00000000 +5 +Lattice="3.68252728 0.0 0.0 0.0 3.68252728 0.0 0.0 0.0 3.68252728" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-26.19754562 dataset=Alexandria index=144 pbc="T T T" +P 0.00000000 0.00000000 0.00000000 2.31500000 -0.00000000 0.00000000 0.00000000 0.00000000 +C 0.00000000 1.84126364 0.00000000 2.23900000 0.00000000 0.00000000 0.00000000 0.00000000 +C 0.00000000 0.00000000 1.84126364 2.31500000 -0.00000000 0.00000000 0.00000000 0.00000000 +C 1.84126364 0.00000000 0.00000000 2.39000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 1.84126364 1.84126364 1.84126364 11.48100000 -0.00000000 0.00000000 0.00000000 0.00000000 3 -Lattice="26.09881854 0.0 0.0 0.0 25.94734346 0.0 0.0 0.0 25.53200653" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-14.23200931 stress="7.86104967235832e-06 -1.3789366111813883e-06 4.195604849509985e-07 -1.3789366111813883e-06 6.7870295065037064e-06 -2.075900969232268e-06 4.195604849509985e-07 -2.075900969232268e-06 4.847162228670065e-06" free_energy=-14.23200931 dataset=MAD pbc="T T T" -H 12.49999991 13.44734334 12.51685939 0.07805540 -0.01585980 0.00162546 -H 13.59881863 12.50000012 13.03200643 -0.01701463 0.06984744 -0.04567055 -O 13.46263343 13.30384415 12.50000010 -0.06104077 -0.05398764 0.04404509 +Lattice="5.31299179 0.0 0.0 -2.6564959 4.60118586 0.0 0.0 0.0 3.13683302" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-8.82274324 dataset=Alexandria index=145 pbc="T T T" +Sb -0.00000003 3.06745726 1.56983063 2.35300000 -0.00000000 0.00000000 0.00000000 -0.00024719 +Sb 2.65649592 1.53372860 1.56700239 2.35300000 -0.00000000 -0.00000000 0.00000000 0.00024719 +Zn 0.00000000 0.00000000 0.00000000 10.59900000 -0.00000000 -0.00000000 0.00000000 0.00000000 +8 +Lattice="7.97936282 0.0 0.0 0.0 7.97936282 0.0 3.98968141 3.98968141 2.84542057" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-45.34963224 dataset=Alexandria index=146 pbc="T T T" +P 3.98968141 3.98968141 0.00000000 2.42000000 -0.00000000 0.00000000 0.00000000 0.00000000 +P 3.98968141 7.97936282 1.42271028 2.41900000 -0.00000000 0.00000000 0.00000000 0.00000000 +Hf 0.00000000 0.00000000 0.00000000 8.01800000 0.00000000 0.00000000 -0.00000000 0.00000000 +Hf 7.97936282 3.98968141 1.42271028 8.01800000 -0.00000000 -0.00000000 0.00000000 0.00000000 +Sn 5.79898509 1.99484071 0.71135514 12.32700000 0.00000000 0.00739576 -0.00000000 -0.00000000 +Sn 2.18037773 5.98452211 0.71135514 12.36400000 0.00000000 -0.00739576 0.00000000 -0.00000000 +Sn 5.98452212 6.17005914 2.13406543 12.33200000 0.00000000 0.00000000 -0.00739576 0.00000000 +Sn 9.97420353 9.78866650 2.13406543 12.36400000 0.00000000 -0.00000000 0.00739576 0.00000000 3 -Lattice="25.24712862 0.0 0.0 0.0 26.25672996 0.0 0.0 0.0 25.89763576" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-14.23199298 stress="3.7694907799768096e-06 -3.266431385939744e-07 1.0118484934516903e-06 -3.266431385939744e-07 8.620847302779468e-06 -1.2212074340611923e-06 1.0118484934516903e-06 -1.2212074340611923e-06 7.195966942922452e-06" free_energy=-14.23199298 dataset=MAD pbc="T T T" -H 12.50000007 13.75673001 12.49999994 0.02000134 -0.02829778 0.07240920 -H 12.73359837 12.49999995 13.35807925 -0.00015425 0.08489087 -0.00131233 -O 12.74712855 13.47262274 13.39763582 -0.01984709 -0.05659309 -0.07109687 -19 -Lattice="28.60777907 0.0 0.0 0.0 30.02227052 0.0 0.0 0.0 31.45800618" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-121.67408619 stress="4.314068068568337e-05 9.992031959626507e-08 -7.794752362423188e-06 9.992031959626507e-08 4.0495391804933276e-05 1.0716858414415331e-06 -7.794752362423188e-06 1.0716858414415331e-06 2.4590697110738916e-05" free_energy=-121.67408619 dataset=MAD pbc="T T T" -C 13.31458562 13.40750769 16.02092552 0.07213922 0.05137006 0.08700925 -C 13.59028565 14.40402340 13.73664330 0.14514287 -0.07349821 -0.07644786 -C 13.67600915 13.24750250 17.35996544 0.04663835 0.07474903 -0.06560677 -C 13.96384288 14.35586078 15.21585412 -0.01114751 -0.00393777 0.00434167 -C 14.01591076 15.72217941 13.09315563 0.11075197 0.14419266 -0.10564115 -C 14.68630660 14.04452533 17.91324162 -0.03147094 0.00975783 -0.09176966 -C 14.96954507 15.15639651 15.77582896 -0.04164155 -0.07518495 0.08467007 -C 15.32640422 15.00296740 17.12124730 -0.07699784 -0.06715089 -0.05341032 -H 12.49999999 14.29925679 13.63913543 0.01141655 -0.00569762 -0.01905082 -H 12.53276992 12.78343715 15.58553602 -0.01297176 -0.02188817 0.00137513 -H 13.16808089 12.49999990 17.96964928 -0.00023700 -0.00494909 0.03323319 -H 13.46349340 17.52227062 12.85898191 -0.02654127 -0.06855108 0.04051375 -H 15.09236455 13.54518502 12.82998581 -0.06481470 -0.00115831 -0.01246402 -H 14.97197501 13.91716816 18.95800604 -0.00510447 0.01440396 0.00772097 -H 15.48432202 15.89981578 15.16464740 0.01920551 -0.00259516 0.00234508 -H 16.10777908 15.63317089 17.54748441 0.00955201 -0.00453190 0.00502983 -O 13.09321719 16.71247511 13.27422885 0.23568063 -0.13210196 -0.09164780 -O 14.16135070 13.30356999 13.01254449 -0.01151697 0.21187291 0.07069582 -O 15.07587160 15.88223744 12.50000014 -0.36808311 -0.04510132 0.17910362 -19 -Lattice="30.37796271 0.0 0.0 0.0 28.9730674 0.0 0.0 0.0 29.30859194" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-110.61223249 stress="3.879193416826071e-05 2.812711121542787e-06 -5.1882919099452135e-06 2.812711121542787e-06 2.887169828810924e-05 6.5814466789153634e-06 -5.1882919099452135e-06 6.5814466789153634e-06 4.688621031212591e-05" free_energy=-110.61223249 dataset=MAD pbc="T T T" -C 14.37380240 14.66807691 15.24339105 -0.10065680 -0.08782755 -0.08019702 -C 15.49532974 15.32532225 15.99092339 0.03433877 -0.02560034 -0.13920786 -C 15.82007776 14.05837464 13.34956011 -0.06105579 0.02390952 0.17505931 -C 16.69953466 15.63010878 15.08834098 -0.08740698 -0.14190703 0.00819247 -C 17.02053070 14.40697511 14.23043130 -0.08883224 -0.08365599 0.10250151 -H 12.50000004 13.98552186 15.25844775 0.06673541 0.07683209 0.04686640 -H 13.01176269 14.69883530 16.77080333 -0.01317055 -0.01993550 -0.10751893 -H 15.11959353 16.24988297 16.45560027 -0.00160595 0.00691806 0.00497180 -H 15.81469175 14.65674670 16.80859207 0.00243368 0.02044063 0.03147415 -H 15.74411068 14.75650069 12.49999987 -0.00307040 -0.02187258 0.00293319 -H 15.90977933 13.04303000 12.93306098 -0.02144561 0.01806894 -0.01550072 -H 16.47051125 16.47306743 14.41893977 0.03530302 0.01864561 0.02250527 -H 17.34466083 12.49999997 14.64328884 0.03502625 0.05058768 0.06063360 -H 17.57441634 15.90168464 15.69490515 -0.01617994 0.01226283 -0.00219153 -H 17.87796267 14.61915241 13.56656268 0.03156425 0.00958180 0.00122689 -N 13.09993655 14.64936408 15.76061560 0.14650709 -0.05162988 -0.07721886 -N 14.53027564 14.07345396 14.06954530 0.03569802 0.08095218 0.11204843 -O 13.52600753 13.47539799 13.46303184 0.04498650 0.03318917 0.06400391 -O 17.36100721 13.33659671 15.14260085 -0.03916872 0.08104036 -0.21058201 -26 -Lattice="34.68786812 0.0 0.0 0.0 31.32689187 0.0 0.0 0.0 32.55956845" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-160.94866884 stress="6.109402592026639e-05 -1.1744604031610645e-05 9.607180506924547e-07 -1.1744604031610645e-05 6.458680563465628e-05 9.728272025475808e-06 9.607180506924547e-07 9.728272025475808e-06 7.672497426570863e-05" free_energy=-160.94866884 dataset=MAD pbc="T T T" -C 13.16061532 18.08795784 13.96232438 0.09900207 -0.03337699 0.07943561 -C 14.29166633 17.59327865 14.84023844 -0.00473428 -0.08226243 -0.20900894 -C 16.13224902 16.04425501 14.57301230 -0.16755785 0.04580268 -0.13046728 -C 16.74031000 16.09845053 15.80599692 0.02738451 -0.04390283 0.00891687 -C 16.83037219 15.07239395 13.64987462 -0.05608456 -0.08523995 -0.25561768 -C 17.87602306 15.22951303 15.95302519 0.02012164 -0.02506577 -0.04411006 -C 18.54610700 15.17837627 17.15028089 -0.00023488 0.02688729 0.04756683 -C 19.70031979 14.28588628 17.37334845 0.17168304 -0.15937360 -0.04362526 -C 21.28773064 13.50889164 18.96759028 -0.17150308 0.11861216 -0.05789229 -H 12.50000014 17.26028788 13.67043273 0.01566632 0.04680427 -0.00334593 -H 12.57201042 18.82689186 14.52310857 -0.01760513 -0.01292089 -0.01075506 -H 13.55182649 18.57138316 13.05732857 -0.02373345 -0.01166380 0.01252146 -H 13.92706493 17.05875416 15.72947249 -0.00650127 0.02375121 -0.00642976 -H 14.96546360 18.40417054 15.15424422 -0.02856407 0.00089756 -0.01248451 -H 21.35488878 13.49763996 20.05956852 0.02255982 0.01430424 -0.03267521 -H 21.13145104 12.50000001 18.56539137 0.00892845 0.03616588 0.02971374 -H 22.18786798 13.94929762 18.51887579 0.00505009 -0.04064951 0.03404447 -O 15.07579669 16.64232829 14.03421070 0.17432458 -0.01280241 0.25729766 -O 15.10667271 16.58893661 17.86408692 0.45739558 0.18601801 -0.19842758 -O 16.50154196 14.82724128 12.49999993 0.11977414 0.08381765 0.37054212 -O 16.59767973 18.45071823 17.06401073 -0.08787382 -0.53934827 0.11966646 -O 20.13836027 14.35342298 18.66450237 0.06144631 -0.14350634 -0.25958471 -O 20.19570209 13.56897819 16.50448399 -0.19153210 0.26075609 0.29224723 -S 16.36852821 17.02793977 17.28205240 -0.28372397 0.27408655 0.08743189 -S 18.00039156 16.20980165 18.46612376 -0.01561039 -0.07497798 -0.17471824 -S 18.22933773 14.31260906 14.50589368 -0.12807768 0.14718718 0.09975817 -23 -Lattice="31.72413024 0.0 0.0 0.0 28.82401068 0.0 0.0 0.0 30.21505918" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-146.79778221 stress="4.751933651483726e-05 -4.770329251330441e-06 2.828945286779209e-06 -4.770329251330441e-06 6.388542228814429e-05 -1.6271427045903879e-06 2.828945286779209e-06 -1.6271427045903879e-06 7.074339278737277e-05" free_energy=-146.79778221 dataset=MAD pbc="T T T" -C 13.37385434 14.33360951 15.48911678 0.10341993 0.09817702 -0.12091174 -C 13.73401649 15.44992309 13.48853209 -0.12466342 0.22932111 -0.08475407 -C 13.96435144 13.26509161 14.52222824 0.13088552 0.06612449 0.09819037 -C 14.61024585 14.62551891 16.40078881 -0.03034966 -0.16536948 0.08479204 -C 14.62979299 14.22226639 13.50041144 -0.01934427 0.03399375 0.13712378 -C 15.72300779 13.88621532 15.62131824 -0.17659247 -0.06055182 -0.06672180 -C 15.97243559 14.53636279 14.22956367 -0.02808835 -0.13530975 0.00385264 -C 17.16940923 13.88026201 13.51725331 0.12619021 -0.13243279 -0.19381917 -H 12.49999985 14.03622902 16.07795299 -0.01648208 0.01355543 -0.01313071 -H 13.28836670 12.50000005 14.13228296 -0.00393361 -0.00248242 0.00245916 -H 14.77035183 15.70480517 16.51682219 0.00622045 0.00280278 0.03456418 -H 14.81193835 13.81872130 12.49999990 0.01706644 -0.01767530 0.00097873 -H 14.41905213 13.10930302 17.61358775 0.01479064 0.06903794 0.02408402 -H 16.16060410 15.61728653 14.31672626 -0.01296084 0.01531393 0.00538166 -H 16.61783066 13.65659489 16.21004598 -0.01174225 -0.00947641 0.00958227 -H 18.47481468 14.92255899 14.77840692 0.03680810 -0.07103359 -0.08271234 -H 19.22413039 13.83850207 13.63029994 -0.08398734 0.04309180 0.04902381 -N 18.38401800 14.21330097 14.05996080 -0.11279834 -0.02940753 -0.08516528 -O 13.00088199 15.47676977 14.67263880 0.18586675 -0.16762403 -0.12103588 -O 13.63016501 16.32401063 12.65335582 0.02378042 -0.29376818 0.27026542 -O 14.45829678 14.08133514 17.71505928 0.01601839 0.00812121 -0.21077402 -O 15.03514997 12.64987135 15.27190858 -0.07052031 0.23919615 -0.04513331 -O 17.05572200 13.10490880 12.56422895 0.03041608 0.26639570 0.30386024 -21 -Lattice="30.07486532 0.0 0.0 0.0 29.08916044 0.0 0.0 0.0 30.37038358" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-121.15799818 stress="3.1579427226154665e-05 1.3676195068343368e-05 -8.998670816205685e-06 1.3676195068343368e-05 2.1311957468802932e-05 1.5806060125478024e-06 -8.998670816205685e-06 1.5806060125478024e-06 3.375233997173054e-05" free_energy=-121.15799818 dataset=MAD pbc="T T T" -C 13.36420971 15.64096086 16.34826086 0.08499309 -0.02502294 -0.02955053 -C 13.57617946 13.50803424 14.05526167 -0.20824209 -0.18612679 -0.02900893 -C 14.62081006 14.49518799 14.44882357 -0.03064656 -0.01095733 0.00546470 -C 14.65367828 14.91963520 15.90797533 -0.12175177 -0.08648472 0.04151532 -C 14.96286684 13.73446048 16.84568370 0.00440085 0.07997291 -0.05420850 -C 15.48748437 14.94170457 13.50927536 0.04784843 0.02293962 0.04831255 -C 16.60947745 15.91786232 13.69051974 -0.09054737 -0.07278280 -0.03316092 -H 12.50000003 14.97170364 16.25372241 -0.00939960 0.04350199 0.02515570 -H 12.87626818 12.50000000 12.62133221 0.05317262 0.05204682 0.02218773 -H 13.18245316 16.54089745 15.74347749 -0.01213484 -0.00393475 0.00340832 -H 13.45436543 15.94694450 17.40113949 -0.02365101 0.02236479 -0.01659391 -H 14.13437438 13.01545120 16.84560930 0.02714914 -0.01510402 0.02012972 -H 15.10422021 14.10832979 17.87038348 0.01306483 -0.05014738 0.00699608 -H 15.48383148 15.63240690 16.01304168 0.00853872 0.01993031 -0.01034538 -H 15.37854419 14.54076692 12.50000010 -0.00742234 -0.01626823 -0.01700552 -H 15.88070091 13.21421452 16.53612294 -0.00053991 -0.00977267 0.03940859 -H 16.51636326 16.52489754 14.59915454 0.04038835 -0.00433410 -0.02714306 -H 16.67028371 16.58916044 12.82064210 0.00672125 0.00435818 0.03603792 -H 17.57486529 15.38320123 13.73646406 -0.02585565 0.03041944 -0.00879786 -O 12.73196175 13.02316564 14.81035414 0.29245328 0.16196040 -0.28314531 -O 13.60947715 13.14294230 12.72094312 -0.04853943 0.04344127 0.26034330 -21 -Lattice="30.07486532 0.0 0.0 0.0 29.08916044 0.0 0.0 0.0 30.37038358" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-121.15799818 stress="3.1579427226154665e-05 1.3676195068343368e-05 -8.998670816205685e-06 1.3676195068343368e-05 2.1311957468802932e-05 1.5806060125478024e-06 -8.998670816205685e-06 1.5806060125478024e-06 3.375234621323967e-05" free_energy=-121.15799818 dataset=MAD pbc="T T T" -C 13.36420971 15.64096086 16.34826086 0.08499309 -0.02502294 -0.02955053 -C 13.57617946 13.50803424 14.05526167 -0.20824209 -0.18612679 -0.02900893 -C 14.62081006 14.49518799 14.44882357 -0.03064656 -0.01095733 0.00546470 -C 14.65367828 14.91963520 15.90797533 -0.12175176 -0.08648472 0.04151532 -C 14.96286684 13.73446048 16.84568370 0.00440085 0.07997291 -0.05420850 -C 15.48748437 14.94170457 13.50927536 0.04784843 0.02293962 0.04831255 -C 16.60947745 15.91786232 13.69051974 -0.09054737 -0.07278280 -0.03316092 -H 12.50000003 14.97170364 16.25372241 -0.00939960 0.04350199 0.02515569 -H 12.87626818 12.50000000 12.62133221 0.05317262 0.05204682 0.02218773 -H 13.18245316 16.54089745 15.74347749 -0.01213484 -0.00393475 0.00340832 -H 13.45436543 15.94694450 17.40113949 -0.02365101 0.02236479 -0.01659391 -H 14.13437438 13.01545120 16.84560930 0.02714914 -0.01510402 0.02012972 -H 15.10422021 14.10832979 17.87038348 0.01306483 -0.05014738 0.00699608 -H 15.48383148 15.63240690 16.01304168 0.00853872 0.01993031 -0.01034538 -H 15.37854419 14.54076692 12.50000010 -0.00742234 -0.01626823 -0.01700552 -H 15.88070091 13.21421452 16.53612294 -0.00053991 -0.00977267 0.03940859 -H 16.51636326 16.52489754 14.59915454 0.04038835 -0.00433410 -0.02714306 -H 16.67028371 16.58916044 12.82064210 0.00672125 0.00435818 0.03603792 -H 17.57486529 15.38320123 13.73646406 -0.02585565 0.03041944 -0.00879786 -O 12.73196175 13.02316564 14.81035414 0.29245328 0.16196040 -0.28314531 -O 13.60947715 13.14294230 12.72094312 -0.04853943 0.04344127 0.26034330 -24 -Lattice="29.64381415 0.0 0.0 0.0 29.12314196 0.0 0.0 0.0 33.58653459" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-153.38880612 stress="1.6416922865137344e-05 -3.7453423811687665e-07 -1.0302565763166576e-05 -3.7453423811687665e-07 8.566690976396002e-05 3.0646433958999383e-07 -1.0302565763166576e-05 3.0646433958999383e-07 8.177826233326098e-05" free_energy=-153.38880612 dataset=MAD pbc="T T T" -C 13.39527984 13.16514370 14.33894136 0.00803513 0.13816172 0.00977873 -C 13.48807536 14.24910034 13.25132137 0.03039785 0.00207097 0.13992771 -C 13.40459452 13.90680179 15.66838170 -0.04520390 0.00066404 0.22903453 -C 13.80039636 15.54481339 13.98783746 0.03325233 0.24046786 -0.02081644 -C 15.84331137 15.54474175 19.59871661 -0.03631800 0.24928741 0.02270116 -C 16.23903761 13.90677150 17.91815154 0.04666499 -0.00177819 -0.23754694 -C 16.15570292 14.24909598 20.33513396 -0.04154091 -0.00060168 -0.13592768 -C 16.24826840 13.16512098 19.24754252 0.00339254 0.13637064 -0.00931793 -H 12.53839605 14.39527056 12.71613673 0.01332794 -0.01725959 -0.01558968 -H 12.49999990 12.53456098 14.27738563 0.00219297 -0.01075780 0.00374155 -H 14.26542272 14.06886071 12.49999999 0.00236050 -0.00598076 -0.02715744 -H 14.27098450 12.49999997 14.33972661 -0.01422445 -0.01787906 0.01366920 -H 15.37275821 12.50002472 19.24693091 0.00985588 -0.02112568 -0.01403582 -H 15.37805141 14.06906079 21.08653460 0.00311288 -0.00564138 0.02249888 -H 17.14381425 12.53448905 19.30901192 -0.00845677 -0.00683434 -0.00397247 -H 17.10519577 14.39493535 20.87033236 -0.00835080 -0.01577601 0.01833944 -N 13.63486915 15.28157252 15.37910122 0.02897952 0.00074986 -0.01469933 -N 16.00863996 15.28151311 18.20743572 -0.02932132 0.00032620 0.01510940 -O 13.27058314 13.44307807 16.78975011 -0.00993316 0.16001772 -0.37154292 -O 14.12115725 16.62314199 13.51769013 -0.12488025 -0.36023049 0.14554852 -O 15.52233823 16.62312073 20.06892742 0.12795860 -0.36820611 -0.14906826 -O 16.37341510 13.44311681 16.79666692 0.00815388 0.16304766 0.37992404 -S 13.83080409 16.48634797 16.59279229 0.09203391 -0.13045379 -0.12319829 -S 15.81262498 16.48621459 16.99376614 -0.09148937 -0.12863920 0.12260003 -3 -Lattice="26.00670571 0.0 0.0 0.0 25.65467537 0.0 0.0 0.0 26.15226433" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-14.23204336 stress="6.187226721015451e-06 -4.813826328428722e-07 -2.786877515270756e-06 -4.813826328428722e-07 6.367250568733303e-06 -6.717112121275563e-07 -2.786877515270756e-06 -6.717112121275563e-07 6.7017892163715194e-06" free_energy=-14.23204336 dataset=MAD pbc="T T T" -H 12.50000009 12.49999993 13.65226446 0.03102119 0.05030821 -0.05436968 -H 13.50670562 12.67049603 12.49999987 -0.05938168 0.03805900 0.04781746 -O 12.83828023 13.15467544 13.01625656 0.02836048 -0.08836722 0.00655222 -3 -Lattice="25.52016102 0.0 0.0 0.0 25.46294928 0.0 0.0 0.0 26.52309069" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-14.23203302 stress="5.134983180501046e-06 1.5129979856962348e-06 5.741626659991269e-07 1.5129979856962348e-06 5.1229557924154684e-06 -5.163350839478185e-07 5.741626659991269e-07 -5.163350839478185e-07 9.264421791767542e-06" free_energy=-14.23203302 dataset=MAD pbc="T T T" -H 12.80728668 12.96294940 12.50000004 -0.02400699 -0.03763869 0.07272417 -H 13.02016106 12.89141201 14.02309065 -0.04053733 -0.02898649 -0.06270715 -O 12.49999996 12.49999988 13.29937205 0.06454432 0.06662518 -0.01001701 -3 -Lattice="26.09881854 0.0 0.0 0.0 25.94734346 0.0 0.0 0.0 25.53200653" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-14.23200931 stress="7.86104967235832e-06 -1.3789366111813883e-06 4.195604849509985e-07 -1.3789366111813883e-06 6.7870295065037064e-06 -2.075900969232268e-06 4.195604849509985e-07 -2.075900969232268e-06 4.847162228670065e-06" free_energy=-14.23200931 dataset=MAD pbc="T T T" -H 12.49999991 13.44734334 12.51685939 0.07805540 -0.01585980 0.00162546 -H 13.59881863 12.50000012 13.03200643 -0.01701463 0.06984744 -0.04567055 -O 13.46263343 13.30384415 12.50000010 -0.06104077 -0.05398764 0.04404509 -3 -Lattice="25.24712862 0.0 0.0 0.0 26.25672996 0.0 0.0 0.0 25.89763576" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-14.23199298 stress="3.7694907799768096e-06 -3.266431385939744e-07 1.0118484934516903e-06 -3.266431385939744e-07 8.620847302779468e-06 -1.2212074340611923e-06 1.0118484934516903e-06 -1.2212074340611923e-06 7.195966942922452e-06" free_energy=-14.23199298 dataset=MAD pbc="T T T" -H 12.50000007 13.75673001 12.49999994 0.02000134 -0.02829778 0.07240920 -H 12.73359837 12.49999995 13.35807925 -0.00015425 0.08489087 -0.00131233 -O 12.74712855 13.47262274 13.39763582 -0.01984709 -0.05659309 -0.07109687 -24 -Lattice="30.99366946 0.0 0.0 0.0 31.03995805 0.0 0.0 0.0 28.98757828" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-145.99579845 stress="3.5626452950923e-05 -9.096306743461876e-06 1.1916214325026806e-05 -9.096306743461876e-06 5.330364261423131e-05 6.370820711953308e-06 1.1916214325026806e-05 6.370820711953308e-06 1.9580250761826623e-05" free_energy=-145.99579845 dataset=MAD pbc="T T T" -C 13.53182772 15.85628735 14.58259143 -0.26719325 -0.00477453 -0.09011442 -C 14.72957652 13.67192728 14.52643524 -0.14339532 -0.23550480 -0.10261799 -C 14.76289720 16.50284719 15.17751219 -0.03915535 -0.12507634 -0.08031545 -C 15.95354288 14.34608878 15.10401940 -0.11071443 0.04455956 -0.08082411 -C 16.07364087 15.82818346 14.73948437 -0.00858589 -0.00719971 0.00070799 -C 16.33200378 16.07151376 13.22107328 0.07008160 0.08800902 0.07173387 -C 17.27536027 17.30968838 13.12957718 -0.04797864 -0.04881604 0.09905304 -C 17.28412280 16.50427099 15.41553789 -0.04188541 0.07980648 -0.09383057 -C 17.50204394 17.77974446 14.58795384 -0.01023417 -0.12790266 -0.05953277 -H 14.66242409 16.44652395 16.27531207 -0.02528508 0.01627457 0.01862042 -H 14.72752226 17.56288411 14.89923521 -0.05392109 0.00523137 0.03213554 -H 15.38951636 16.22626068 12.67625088 0.02553419 -0.00722410 -0.03296395 -H 15.88721425 14.23928122 16.20108300 0.00968131 -0.03520881 0.01212933 -H 16.75778521 18.53995804 14.86933104 0.04477468 0.03178549 0.00009285 -H 16.81028724 15.18618152 12.77887995 0.00500553 0.00285474 -0.02301593 -H 16.82823413 13.77098261 14.77320591 -0.01475503 -0.03398229 0.01625529 -H 16.85781077 18.10569041 12.50000003 0.01066399 0.00207540 -0.01216122 -H 17.11840988 16.68766221 16.48757825 0.02652628 0.00466613 0.00307516 -H 18.15977796 15.84144652 15.31714855 0.01928005 0.00712513 0.03765383 -H 18.23335197 17.01442295 12.67973490 -0.00066219 0.01647869 -0.02183815 -H 18.49366935 18.22487515 14.73996760 0.00365250 0.01175085 0.00655935 -O 12.50000011 16.43300666 14.31253619 0.30995709 -0.18249322 0.09542040 -O 13.57901093 14.46803826 14.33158712 0.21919478 0.11368290 0.09906356 -O 14.65030526 12.50000001 14.22614886 0.01941384 0.38388219 0.10471394 -17 -Lattice="32.32731002 0.0 0.0 0.0 30.91893563 0.0 0.0 0.0 29.11901304" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-110.9086073 stress="4.747965924132402e-05 -2.591724249431764e-07 1.7765956406096623e-05 -2.591724249431764e-07 4.636750345471026e-05 -6.854444046572372e-06 1.7765956406096623e-05 -6.854444046572372e-06 4.8374541853756655e-05" free_energy=-110.9086073 dataset=MAD pbc="T T T" -C 14.01682001 16.91055901 13.61204722 -0.01545450 0.06712943 -0.07015624 -C 16.23929219 16.67154234 14.74644360 -0.03689444 0.08781544 -0.13588535 -C 17.45512652 16.30891146 15.54199949 -0.03133709 -0.11266932 -0.09058516 -C 17.81894453 14.28349114 14.01250586 0.21054542 -0.10948321 0.21571362 -C 19.14331296 13.25113447 15.28699585 -0.17007019 0.19770868 -0.08070445 -H 14.96173015 18.41893558 12.49999997 0.00068354 -0.05130407 0.09012009 -H 17.24187619 16.27410664 16.61901307 -0.00622262 0.00965410 0.00185299 -H 17.17821272 14.61092545 13.20046860 0.02804686 -0.03325242 -0.03075373 -H 18.22011223 17.07827507 15.36111509 -0.00177854 -0.01197800 0.00251044 -H 19.82731002 12.50000005 15.66969947 -0.01263501 -0.01151557 0.01403710 -N 15.06778991 17.73244709 13.24475979 -0.04680557 -0.12855913 0.06140237 -N 16.28076198 17.60940209 13.83572841 -0.17304153 -0.14615568 0.12299909 -N 17.97247404 14.98862592 15.16766672 0.02481135 -0.02876255 -0.07688207 -N 18.54588390 13.16774394 14.05730459 -0.02957851 0.21681608 0.19555195 -N 18.82834119 14.33689031 16.00320506 -0.01498079 -0.14446300 -0.21957592 -S 12.50000000 16.90623995 12.98165349 0.24858315 -0.00067072 0.12011643 -S 14.68524340 15.87568801 14.89910614 0.02612848 0.19968993 -0.11976116 -20 -Lattice="32.04618633 0.0 0.0 0.0 33.28398543 0.0 0.0 0.0 26.34796277" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-144.93815935 stress="6.296109847716485e-05 6.051636176764763e-06 1.0714155840963822e-05 6.051636176764763e-06 9.305807366328537e-05 -4.15684507783825e-09 1.0714155840963822e-05 -4.15684507783825e-09 8.932323574197545e-06" free_energy=-144.93815935 dataset=MAD pbc="T T T" -C 13.56588581 17.34202649 12.71365402 0.10329857 -0.00168020 0.02600180 -C 14.21574049 16.13908667 12.84068835 0.02514351 0.11119500 0.00027985 -C 14.32419087 18.53985688 12.87397637 -0.03745795 0.16082781 0.00789154 -C 15.61995438 16.06084368 13.11930620 0.00725593 0.01004044 0.00857908 -C 15.74531394 18.48423701 13.14261624 0.00718155 0.17076704 -0.00460510 -C 16.28784594 14.79847131 13.28144234 -0.02129155 -0.16970046 0.02587127 -C 16.42174003 17.22200344 13.26098578 -0.00919716 -0.02745582 -0.00604392 -C 17.70677896 14.74196276 13.55939227 0.03244999 -0.16042464 0.00911199 -C 17.83070766 17.14233722 13.51362006 -0.03004343 -0.11204311 0.00623799 -C 18.47612298 15.93906190 13.65829936 -0.09477529 0.00689405 -0.00842857 -H 12.49999985 17.40221825 12.49999997 -0.01562253 -0.00211535 0.00290627 -H 13.67354722 15.20029622 12.72968280 -0.01865957 -0.00083210 0.00890292 -H 18.38052760 18.08007424 13.58938047 0.01653641 0.00398579 0.01061354 -H 19.54618648 15.87845077 13.84796280 0.02434678 0.00224438 0.01635804 -N 13.83918530 19.80420931 12.80497316 0.26822753 -0.06460350 0.02702724 -N 15.70075307 13.58004146 13.22029294 0.28332458 0.05952031 0.04217113 -N 16.31901150 19.70375858 13.27155659 -0.28554252 -0.06226819 -0.07050408 -N 18.17628988 13.47846440 13.70822796 -0.26147495 0.07022134 -0.07970045 -S 15.11575667 20.78398533 13.06193799 -0.01421501 -0.32521509 -0.00453528 -S 16.88956372 12.50000010 13.50069164 0.02051512 0.33064227 -0.01813529 -32 -Lattice="30.28504777 0.0 0.0 0.0 31.6426447 0.0 0.0 0.0 30.74370339" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-201.15620388 stress="3.1049136127801376e-06 -1.8423000071778355e-06 -1.94104817136026e-05 -1.8423000071778355e-06 5.6701364144634014e-05 -9.182196150543156e-07 -1.94104817136026e-05 -9.182196150543156e-07 4.5150939703438726e-05" free_energy=-201.15620388 dataset=MAD pbc="T T T" -C 12.84550598 16.69293324 15.94787986 -0.02706314 -0.22249798 -0.01995410 -C 13.06243293 14.45067753 15.51330563 -0.07466339 0.21698028 0.06491241 -C 13.49897736 17.05429762 14.76418764 -0.04717111 0.03274430 -0.01046872 -C 13.73015615 14.69148850 14.29740661 -0.05073853 -0.03827963 -0.02543704 -C 13.77115999 18.50468001 14.46077158 0.09055812 -0.03223605 -0.00313014 -C 13.92217729 16.01975148 13.91945182 -0.09479476 -0.02244719 0.08365544 -C 14.25773683 13.55864954 13.45161043 0.04234546 -0.02438528 0.09985629 -C 16.28533713 16.54802353 17.44459095 0.04112981 -0.22602576 -0.00360862 -C 16.28121897 18.48678166 15.83320093 -0.02620056 -0.03907807 -0.10427825 -C 16.42956846 17.00807056 16.12940514 0.06729224 0.05696361 0.05117298 -C 16.63906194 14.36507563 16.83878965 0.00249885 0.20391152 0.10959688 -C 16.70921241 16.05726478 15.14243634 0.01342494 -0.01937923 0.12720172 -C 16.78554618 14.70609474 15.48282263 0.04178786 -0.04923188 0.01452000 -C 16.95615336 13.64282562 14.42734579 -0.09072195 -0.04531057 0.05171530 -H 12.49999992 17.47336901 16.63407932 -0.02229680 -0.03267834 0.02134142 -H 12.90619873 13.42256655 15.85197396 -0.01659805 -0.00734641 0.01579670 -H 13.31559110 18.80639990 13.50477829 -0.00616382 0.01563153 0.01709734 -H 13.34590037 19.14264477 15.24970389 0.00873205 0.02026456 -0.03215925 -H 13.45915888 12.83943596 13.21400188 0.01340505 0.00314794 -0.02497792 -H 14.45768204 16.25439814 12.99639672 -0.02102421 0.02046746 -0.03102000 -H 14.65884472 13.93939884 12.49999997 -0.02722756 -0.02859414 0.01017215 -H 15.71967058 18.97713380 16.64367074 0.02975768 0.02022391 -0.04042173 -H 16.05020129 17.25756079 18.24370342 0.00435837 -0.00658784 0.04691382 -H 16.69070370 13.31606247 17.14399838 0.00096555 -0.01188272 0.02529577 -H 16.79841611 16.37313653 14.10064352 0.04419494 0.00588197 0.00454424 -H 17.17717061 14.09037444 13.44696322 0.01740681 -0.01993119 0.01450755 -H 17.27125141 18.97062270 15.79404698 -0.02846284 0.00717657 -0.00132291 -H 17.78504785 12.96363017 14.67797984 -0.00944341 -0.00101970 -0.02070062 -N 12.61094253 15.41947943 16.32440353 0.11947238 0.04693208 -0.25122202 -N 16.40425621 15.25731309 17.81346897 0.04998157 0.07790381 -0.26573327 -S 15.53993912 18.93855699 14.22236615 -0.07165757 -0.06509697 0.14343407 -S 15.52663732 12.49999993 14.25187610 0.02691603 0.16377941 -0.06729948 -32 -Lattice="30.28504777 0.0 0.0 0.0 31.6426447 0.0 0.0 0.0 30.74370339" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-201.15620388 stress="3.104819990143249e-06 -1.8422937656687095e-06 -1.9410512921148225e-05 -1.8422937656687095e-06 5.670130172954275e-05 -9.182320980725672e-07 -1.9410512921148225e-05 -9.182320980725672e-07 4.515092097891134e-05" free_energy=-201.15620388 dataset=MAD pbc="T T T" -C 12.84550598 16.69293324 15.94787986 -0.02706229 -0.22249841 -0.01995488 -C 13.06243293 14.45067753 15.51330563 -0.07466265 0.21698114 0.06491193 -C 13.49897736 17.05429762 14.76418764 -0.04717120 0.03274336 -0.01046822 -C 13.73015615 14.69148850 14.29740661 -0.05073873 -0.03827887 -0.02543617 -C 13.77115999 18.50468001 14.46077158 0.09055812 -0.03223616 -0.00313016 -C 13.92217729 16.01975148 13.91945182 -0.09479495 -0.02244733 0.08365586 -C 14.25773683 13.55864954 13.45161043 0.04234536 -0.02438515 0.09985648 -C 16.28533713 16.54802353 17.44459095 0.04112972 -0.22602607 -0.00360964 -C 16.28121897 18.48678166 15.83320093 -0.02620059 -0.03907822 -0.10427826 -C 16.42956846 17.00807056 16.12940514 0.06729209 0.05696263 0.05117332 -C 16.63906194 14.36507563 16.83878965 0.00249851 0.20391223 0.10959630 -C 16.70921241 16.05726478 15.14243634 0.01342482 -0.01937931 0.12720211 -C 16.78554618 14.70609474 15.48282263 0.04178748 -0.04923138 0.01452063 -C 16.95615336 13.64282562 14.42734579 -0.09072201 -0.04531048 0.05171547 -H 12.49999992 17.47336901 16.63407932 -0.02229676 -0.03267835 0.02134137 -H 12.90619873 13.42256655 15.85197396 -0.01659803 -0.00734636 0.01579667 -H 13.31559110 18.80639990 13.50477829 -0.00616383 0.01563151 0.01709733 -H 13.34590037 19.14264477 15.24970389 0.00873203 0.02026458 -0.03215927 -H 13.45915888 12.83943596 13.21400188 0.01340505 0.00314798 -0.02497792 -H 14.45768204 16.25439814 12.99639672 -0.02102422 0.02046748 -0.03102000 -H 14.65884472 13.93939884 12.49999997 -0.02722756 -0.02859410 0.01017215 -H 15.71967058 18.97713380 16.64367074 0.02975768 0.02022393 -0.04042174 -H 16.05020129 17.25756079 18.24370342 0.00435835 -0.00658785 0.04691376 -H 16.69070370 13.31606247 17.14399838 0.00096553 -0.01188267 0.02529573 -H 16.79841611 16.37313653 14.10064352 0.04419493 0.00588198 0.00454425 -H 17.17717061 14.09037444 13.44696322 0.01740679 -0.01993114 0.01450755 -H 17.27125141 18.97062270 15.79404698 -0.02846283 0.00717653 -0.00132290 -H 17.78504785 12.96363017 14.67797984 -0.00944343 -0.00101967 -0.02070063 -N 12.61094253 15.41947943 16.32440353 0.11947265 0.04693220 -0.25122243 -N 16.40425621 15.25731309 17.81346897 0.04998157 0.07790392 -0.26573368 -S 15.53993912 18.93855699 14.22236615 -0.07165745 -0.06509714 0.14343387 -S 15.52663732 12.49999993 14.25187610 0.02691584 0.16377920 -0.06729890 -21 -Lattice="29.40614846 0.0 0.0 0.0 31.55024828 0.0 0.0 0.0 31.63348505" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-141.80017326 stress="9.199301006302638e-05 9.598411186602681e-06 1.5219920003466324e-07 9.598411186602681e-06 5.13484461899845e-05 1.0629764396072756e-05 1.5219920003466324e-07 1.0629764396072756e-05 5.705668701766142e-05" free_energy=-141.80017326 dataset=MAD pbc="T T T" -C 13.52015839 12.98378660 15.89974341 -0.00027071 0.02324974 0.21173508 -C 13.48258880 17.21875781 13.51118152 0.14316219 -0.15613720 -0.00438446 -C 13.78566768 13.50888684 18.10699356 -0.02600303 -0.06901304 -0.19486995 -C 14.42359143 18.01480938 12.84185810 0.14050146 -0.14517799 -0.00266925 -C 14.70168655 13.68264037 15.62616565 0.07239781 0.03984814 0.13359662 -C 14.96704352 14.20600031 17.81323363 -0.02280853 -0.03704976 -0.20760543 -C 14.96656391 15.50417345 13.50121381 -0.14701122 0.08643356 0.01654069 -C 15.92082018 16.28651013 12.84105651 -0.11810581 0.17812651 -0.00184479 -H 12.49999999 17.60807052 13.78833166 0.00650825 -0.00514495 -0.00772968 -H 12.95630637 12.50000014 15.10142655 -0.01144490 -0.00371954 0.01884586 -H 13.41623030 13.44297270 19.13348496 0.00083728 0.00235059 -0.00243719 -H 14.19236883 19.05024814 12.58080909 0.00799789 0.00153422 -0.01725517 -H 15.54811343 14.69455432 18.59893695 -0.00074016 0.01391257 -0.01283018 -H 16.90614847 15.88834221 12.59505744 0.00913552 0.01214909 -0.00262320 -N 13.05213983 12.89691898 17.15951975 0.24525734 0.12521811 -0.04974931 -N 13.75170740 15.94475405 13.84318570 0.17872986 0.18926590 -0.13122425 -N 15.43237171 14.30475511 16.55566309 -0.24844961 -0.16176868 0.06755815 -N 15.64307382 17.55977277 12.50000009 -0.19338586 -0.17072509 0.13865163 -O 14.43768697 12.92567009 13.11511384 0.35581358 0.30578388 0.29969514 -O 16.76031603 13.60269835 13.89655582 -0.54594923 0.04490694 -0.01407607 -S 15.31499442 13.77190517 13.91643557 0.15382787 -0.27404300 -0.23732425 -24 -Lattice="29.68909942 0.0 0.0 0.0 29.97288227 0.0 0.0 0.0 34.58295205" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-152.39405137 stress="4.8094728758134185e-05 2.6048370359543325e-05 -4.4397789280236645e-06 2.6048370359543325e-05 2.5105634096642538e-05 7.304488062094184e-06 -4.4397789280236645e-06 7.304488062094184e-06 9.688765145161704e-05" free_energy=-152.39405137 dataset=MAD pbc="T T T" -C 13.57962811 13.95237670 18.56114934 -0.04025883 -0.04089470 0.07260142 -C 13.67959220 13.75405962 15.94829146 -0.01898776 -0.04915481 -0.06338646 -C 14.01939463 14.16463176 20.87734013 -0.09248856 -0.08677729 0.18721010 -C 14.30042007 13.61004292 13.66852378 -0.07886239 -0.11316273 -0.16211066 -C 14.60680534 16.86661097 17.07275580 0.04076006 -0.06350091 0.00378076 -C 14.65254734 14.77751936 18.45304545 -0.02683121 -0.01132251 0.02925873 -C 14.74257686 14.59701307 16.01068637 -0.03629409 -0.02034461 -0.03196533 -C 15.19253950 15.43265762 17.19498440 0.01098698 0.03363139 0.00445837 -C 16.73524508 15.52081536 17.24413404 -0.10356378 -0.02077526 -0.00598038 -H 12.50000004 12.95290007 20.11428113 0.06134106 0.05265822 -0.02033187 -H 12.73734153 12.49999992 14.49468802 0.04877789 0.06847099 0.01263613 -H 13.50979133 16.82738905 17.04309919 0.02101563 0.04963600 -0.00866949 -H 14.91731146 17.47288235 17.93541336 -0.02567913 0.03218119 -0.02058475 -H 14.97152405 17.34656823 16.15376296 -0.02385921 0.03021633 0.00902023 -H 17.05239354 16.13403596 18.09923349 0.02128522 -0.01285476 0.00240724 -H 17.11547753 16.00488251 16.33357321 0.02230766 -0.01250719 0.00406419 -H 17.18909938 14.52549058 17.33291747 0.01647819 0.01228966 0.00010845 -N 13.23014436 13.61743753 19.86905584 0.13886126 0.07845472 0.00028856 -N 13.43249339 13.21807795 14.68476423 0.13886355 0.07270566 -0.00285049 -O 13.89066596 13.98360334 22.08295199 0.05726498 0.06786250 -0.41133912 -O 14.26806815 13.24147478 12.50000006 0.02558056 0.12624407 0.38722917 -S 12.58739585 13.31808337 17.25541327 0.17013454 0.07528124 0.00114841 -S 15.27854407 15.16477559 20.05399820 -0.16418337 -0.14066784 -0.03950438 -S 15.49094286 14.74051364 14.42170381 -0.16264925 -0.12766935 0.05251114 -10 -Lattice="27.60379527 0.0 0.0 0.0 28.1574254 0.0 0.0 0.0 28.75611362" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-55.95917158 stress="1.7982780191620684e-05 -8.92804189893719e-06 -7.792099721044687e-06 -8.92804189893719e-06 1.6219959561651845e-05 3.796123299416953e-06 -7.792099721044687e-06 3.796123299416953e-06 2.122241677888301e-05" free_energy=-55.95917158 dataset=MAD pbc="T T T" -C 13.55860744 14.71086239 13.59177207 0.06728049 -0.09613530 0.03969834 -C 14.09066315 13.30996290 15.68719729 0.02886271 0.01278254 -0.11490430 -C 14.32863933 13.55434767 14.20698698 0.15940830 -0.14520027 -0.14107741 -H 12.49999996 14.67352480 13.88965780 0.01029144 0.03032898 -0.03748829 -H 13.03220114 13.05563771 15.85202100 0.00639566 -0.01653773 0.02136911 -H 13.65336907 14.69775426 12.49999992 -0.00125393 0.00334038 0.03878429 -H 13.96663653 15.65742549 13.98201180 -0.02603056 0.00273059 -0.02299621 -H 14.28242450 14.23240184 16.25611370 0.00251730 -0.00855153 0.02735209 -H 14.72922423 12.49999991 16.05590386 -0.00462519 0.01627418 -0.02240714 -O 15.10379531 12.86469714 13.54627242 -0.24284621 0.20096817 0.21166953 +Lattice="6.88651356 0.0 -0.0 0.0 4.17209426 0.0 -0.0 -2.08604713 3.61313962" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-16.9826272 dataset=Alexandria index=147 pbc="T T T" +Pr 1.74867490 -0.00000002 2.40875976 8.73100000 0.21400000 -0.00194288 -0.00000000 0.00000000 +As 0.00972500 0.00000000 0.00000000 2.86700000 -0.00800000 -0.00275263 0.00000000 0.00000000 +La 5.12811367 2.08604715 1.20437986 8.49700000 0.18700000 0.00469551 0.00000000 -0.00000000 4 -Lattice="0.0 2.96273961 2.96273961 2.96273961 0.0 2.96273961 2.96273961 2.96273961 0.0" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-24.27195066 stress="-0.380902062186676 -0.08875673972760545 -0.11373213114857106 -0.08875673972760545 -0.26903003451315877 -0.13334153664864165 -0.11373213114857106 -0.13334153664864165 -0.23693883252425" free_energy=-24.27195066 dataset=MAD pbc="T T T" -Co 1.38779153 1.64431888 1.78385186 3.25355533 -0.61764189 -2.61404061 -Fe 4.32475643 4.69695189 4.60295504 -8.64349815 -7.28482077 -7.11135260 -Sb 5.63707628 5.69087264 5.64411856 7.30077527 9.83567325 10.39997168 -V 3.08779255 3.19851363 3.10749735 -1.91083245 -1.93321059 -0.67457847 -20 -Lattice="4.96786651 4.41682885 0.01340857 -4.96786651 4.41682885 -0.01340857 -1.25055981 0.0 5.02646917" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-131.07976672 stress="-0.1983333806364827 -0.004004651414022182 -0.015924454294720915 -0.004004651414022182 -0.1638592897011021 0.06818499015760948 -0.015924454294720915 0.06818499015760948 -0.16663124258840764" free_energy=-131.07976672 dataset=MAD pbc="T T T" -Ca -1.07332396 7.23715379 3.83918452 1.00192964 0.03812333 -1.15015740 -Ca -0.44481007 1.70553399 1.09742471 0.69248330 0.60769008 1.83965879 -Fe -0.85753266 3.56107118 3.58772401 -0.47328486 -2.30385465 1.46771762 -Fe -0.29636913 5.27074714 1.15886549 0.10428859 -2.04106206 2.67780012 -O 2.27292062 4.10002880 4.97479286 1.68657005 2.51260027 -0.43707514 -O 2.99322834 4.68578564 2.64653640 1.50439539 -1.68632219 -4.21004837 -O -4.20529391 3.99730838 2.62099620 1.70976197 2.27946457 0.91761659 -O -3.46196715 4.71536514 0.08672673 -1.22679275 8.11118043 -11.88276505 -O 0.77812911 2.37161599 3.40454407 1.00769743 -4.89799261 1.19393799 -O 0.94154479 6.45711125 0.77792094 4.41726605 6.71800419 0.35982121 -O -2.37753947 2.26227792 4.11653219 0.57048296 3.36075654 0.83851791 -O -1.88150118 6.69172949 1.63899686 6.59167632 -15.78856920 6.67395414 -O -2.24198193 5.52582324 4.33548198 25.70512262 2.48091897 4.14876606 -O -1.23820507 3.64406723 1.62235883 -6.14494330 0.54560162 -0.78804884 -O 0.23245781 4.96518332 3.59663004 5.58824642 5.41940027 -1.64274188 -O 1.09219560 3.55564298 0.88370038 -0.87010861 -0.04968240 -0.72667969 -Si -3.47100690 5.26774095 4.12669335 -30.88165793 -0.05895011 -10.64028176 -Si -3.33736934 3.96927516 1.23732987 3.54040176 -15.30431953 14.89940136 -Si 1.99422395 5.38648333 3.60839807 -6.98328617 -5.31296897 1.49285636 -Si 2.65274827 3.45046384 1.14875008 -7.54024885 15.36998145 -5.03225002 +Lattice="0.0 2.89595643 2.89595643 2.89595643 0.0 2.89595643 2.89595643 2.89595643 0.0" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-22.50067041 dataset=Alexandria index=148 pbc="T T T" +Sb 2.89595643 2.89595643 2.89595643 2.28200000 -0.00000000 0.00000000 0.00000000 0.00000000 +C 1.44797822 1.44797822 1.44797822 2.17000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 +C 4.34393465 4.34393465 4.34393465 2.17000000 0.00000000 0.00000000 -0.00000000 0.00000000 +Rh 0.00000000 0.00000000 0.00000000 13.27900000 -0.00000000 0.00000000 0.00000000 0.00000000 +4 +Lattice="2.98413495 0.02495813 0.0 -0.02552305 2.98421755 0.0 0.0 0.0 6.87452929" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-11.45676366 dataset=Alexandria index=149 pbc="T T T" +Zn 0.00000000 0.00000000 6.56420967 10.69600000 -0.00900000 0.00000000 -0.00000000 -0.00001038 +Zn 0.00000000 0.00000000 3.74758427 10.69600000 -0.00900000 0.00000000 -0.00000000 0.00001038 +Co 1.47930595 1.50458784 5.15589697 8.14600000 0.19000000 -0.00000000 -0.00000000 -0.00000000 +Cl 1.47930595 1.50458784 1.71863232 5.11000000 -0.00500000 -0.00000000 0.00000000 0.00000000 +8 +Lattice="8.52463483 0.0 -0.0 0.0 8.52463483 -0.0 -4.26231742 -4.26231741 16.28433261" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-6.65810973 dataset=Alexandria index=150 pbc="T T T" +K 0.00000426 -0.00000426 4.17581942 0.00000090 -0.00000118 0.01042631 +K 4.26231315 4.26232168 12.10851319 -0.00000118 0.00000090 -0.01042631 +K -0.00000000 4.26231742 8.14216630 0.00000077 0.00000077 -0.00000000 +Rb 4.26231315 4.26232168 4.15926379 -0.00000052 -0.00000003 0.00400816 +Rb -0.00000430 4.26232163 0.00304957 0.00000066 -0.00000070 -0.00238485 +Rb 0.00000426 -0.00000426 12.12506882 -0.00000003 -0.00000052 -0.00400816 +Rb 4.26231741 0.00000000 8.14216630 0.00000010 0.00000010 -0.00000000 +Rb 0.00000430 4.26231320 16.28128304 -0.00000070 0.00000066 0.00238485 +10 +Lattice="5.83964443 1.202062 -0.34189742 -1.87666425 5.65902213 -0.34189742 -1.51806803 -2.6282222 7.71300017" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-37.40836495 dataset=Alexandria index=151 pbc="T T T" +Ga 4.62890367 1.90138904 -0.34189742 -0.00119648 0.00069109 0.00000000 +Ga -0.66592349 4.95969509 -0.34189742 0.00119648 -0.00069109 -0.00000000 +Sn 2.40596257 4.16542875 3.75556949 0.00269888 0.00467255 -0.00537261 +Sn -0.24604853 2.86145382 5.11295795 0.00056182 0.00317617 0.00348066 +Sn 2.69096068 1.37140811 1.91624738 -0.00056182 -0.00317617 -0.00348066 +Sn 0.03894958 0.06743318 3.27363584 -0.00269888 -0.00467255 0.00537261 +Sn -0.15666449 3.01620388 1.91624738 -0.00247052 -0.00207369 -0.00348066 +Sn 2.63399049 4.56021214 0.52579982 -0.00076602 -0.00132621 -0.00239753 +Sn 2.60157664 1.21665805 5.11295795 0.00247052 0.00207369 0.00348066 +Sn -0.18907834 -0.32735021 6.50340551 0.00076602 0.00132621 0.00239753 +7 +Lattice="3.19243207 0.0 -0.0 1.59621603 2.76472727 -0.0 1.59621603 0.92157575 10.64998328" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-25.74642903 dataset=Alexandria index=152 pbc="T T T" +Ag 3.19243205 1.84315150 9.25113684 -0.00000000 -0.00000000 0.00303301 +Ag 1.59621602 0.92157574 6.39782729 0.00000000 0.00000000 -0.00433630 +Ag 4.78864811 2.76472728 4.25215599 -0.00000000 -0.00000000 0.00433630 +Ag 3.19243208 1.84315152 1.39884644 0.00000000 0.00000000 -0.00303301 +O 4.78864811 2.76472727 7.93575581 0.00000000 0.00000000 -0.00242867 +O 1.59621602 0.92157575 2.71422747 -0.00000000 -0.00000000 0.00242867 +O 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 +15 +Lattice="3.25749372 0.0 0.0 -1.62874686 7.10830179 -0.4324456 0.0 -2.13467356 9.76795711" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-54.14812571 dataset=Alexandria index=153 pbc="T T T" +Na 1.62874686 4.55990988 0.75013089 -0.00000000 0.00036886 -0.00141164 +Na 0.00000000 0.41371835 8.58538062 0.00000000 -0.00036886 0.00141164 +Na 1.62874523 3.79418981 4.16423144 0.00000000 -0.00322218 -0.00364334 +Na 0.00000163 1.17943842 5.17128007 -0.00000000 0.00322218 0.00364334 +Na 0.00000163 1.94205440 1.99974195 0.00000000 -0.00294173 0.00384175 +Na 1.62874523 3.03157383 7.33576956 -0.00000000 0.00294173 -0.00384175 +Na 1.62874849 -0.67104665 3.15538057 0.00000000 -0.00079522 0.00172673 +Na -0.00000163 5.64467488 6.18013094 -0.00000000 0.00079522 -0.00172673 +Na 1.62874686 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 +F 1.62874523 1.58461688 3.57487501 0.00000000 -0.00452410 -0.00017231 +F 0.00000163 3.38901135 5.76063650 -0.00000000 0.00452410 0.00017231 +F 1.62874525 2.28823681 0.39252440 0.00000000 -0.00511053 -0.00051390 +F 0.00000161 2.68539142 8.94298711 -0.00000000 0.00511053 0.00051390 +F -0.00000161 -0.28127666 1.55632167 -0.00000000 0.00360074 -0.00136344 +F 1.62874847 5.25490489 7.77918984 0.00000000 -0.00360074 0.00136344 +11 +Lattice="7.07165632 -0.08846442 -0.08630079 0.09107809 7.07162314 -0.08630079 0.09107808 0.08879468 7.07159226" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-29.236283 dataset=Alexandria index=154 pbc="T T T" +Hg 3.58136720 0.00016513 3.49264573 -0.00000000 -0.00000000 -0.00000000 +Hg 0.09107809 3.58020891 3.49264573 -0.00000000 -0.00000000 0.00000000 +Hg 3.58136720 3.49157936 -0.08630079 -0.00000000 0.00000000 -0.00000000 +Pb 6.49485401 2.10262183 0.68624834 0.00036077 -0.00179693 -0.00622305 +Pb 2.26681612 0.84545502 6.42042322 -0.00178719 -0.00621108 0.00056021 +Pb 0.90272570 6.47402457 2.08498825 -0.00625445 0.00051971 -0.00164232 +Pb 2.65386468 2.58733009 2.52405031 -0.00130844 -0.00127563 -0.00124443 +Pb 4.59994781 4.48462331 4.37494037 0.00130844 0.00127563 0.00124443 +Pb 6.35108679 0.59792883 4.81400243 0.00625445 -0.00051971 0.00164232 +Pb 4.98699637 6.22649838 0.47856746 0.00178719 0.00621108 -0.00056021 +Pb 0.75895848 4.96933157 6.21274234 -0.00036077 0.00179693 0.00622305 +10 +Lattice="5.61868428 2e-08 -5e-08 2.80934182 5.6345007 -4e-08 2.8093428 1.6e-07 8.55344429" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-24.95855718 dataset=Alexandria index=155 pbc="T T T" +Na 7.87652540 5.58530674 6.81481494 -0.00057257 0.00075112 -0.00362036 +Na 2.25784105 0.04919413 1.73862927 -0.00057257 -0.00075112 0.00362036 +Na 3.66251229 2.76805637 6.01535141 -0.00057257 0.00075112 0.00362036 +Na 3.66251207 2.86644450 2.53809283 -0.00057257 -0.00075112 -0.00362036 +Na 5.07085464 0.00000002 -0.00000005 -0.00209319 -0.00000000 0.00000000 +Na 6.47552588 2.81725044 4.27672209 -0.00209319 -0.00000000 0.00000000 +Sn 6.44410077 2.79477561 7.83264969 0.00161916 -0.00197676 -0.00556339 +Sn 6.44410028 2.83972528 0.72079450 0.00161916 0.00197676 0.00556339 +Sn 5.03942932 5.61202590 4.99751666 0.00161916 -0.00197676 0.00556339 +Sn 5.03942953 0.02247498 3.55592755 0.00161916 0.00197676 -0.00556339 12 -Lattice="6.27403318 0.0 0.0 0.0 6.27403318 0.0 0.0 0.0 6.27403318" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-53.78067299 stress="-0.13912088215886168 -0.05103296645857535 0.013322723476854769 -0.05103296645857535 -0.23062555464421866 0.007008289894027644 0.013322723476854769 0.007008289894027644 -0.09207541036664214" free_energy=-53.78067299 dataset=MAD pbc="T T T" -Bi 1.17368326 3.90287019 5.58228771 -0.78371397 0.13090450 -0.27582234 -Bi 4.00935321 5.74511242 1.04738936 -0.66409696 -2.59024710 -2.74696236 -Bi 5.41657669 1.15341161 3.46089297 -5.63085522 -17.75675895 4.29461667 -Bi 2.40761763 2.24822105 2.27323995 -1.93897943 0.68119111 -0.11892091 -Rh 3.07953735 6.20017426 3.26146492 1.02540547 -0.11528583 2.64447288 -Rh 6.02394413 3.03246303 3.26662218 7.04538116 19.01653771 -2.76237955 -Rh 3.57089378 2.56686257 6.26731382 -2.23291771 1.33982487 -1.02783852 -Rh 0.02905103 0.07313220 0.34479338 2.81668065 -2.56036606 -1.16796544 -Se 5.72828622 2.18174359 0.55881214 -0.12025793 2.81473295 1.34663265 -Se 2.15252416 0.56046290 5.51501721 0.83236861 0.66288064 -0.16146971 -Se 0.97995617 5.74369712 2.57626132 -2.37016745 -2.80804737 -0.90710601 -Se 3.64496445 3.73601949 3.98709658 2.02115279 1.18463352 0.88274264 +Lattice="6.4725463 -0.0 -0.0 3.23627315 5.60538952 -0.0 3.23627315 1.86846318 7.74511721" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-95.8520347 dataset=Alexandria index=156 pbc="T T T" +Zr 4.85632191 4.67005767 2.57243008 0.00273699 -0.00158020 -0.00093303 +Zr 6.47254954 1.87066931 2.57243008 -0.00000000 0.00316040 -0.00093303 +Zr 8.08877716 4.67005767 2.57243008 -0.00273699 -0.00158020 -0.00093303 +Zr 1.61813658 2.80269476 0.00000000 -0.00000000 0.00000000 -0.00000000 +Zr 4.85440973 2.80269476 0.00000000 -0.00000000 0.00000000 0.00000000 +Zr 3.23627315 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 +Zr 6.47254306 5.60318339 5.17268713 0.00000000 -0.00316040 0.00093303 +Zr 8.08877069 2.80379503 5.17268713 -0.00273699 0.00158020 0.00093303 +Zr 4.85631544 2.80379503 5.17268713 0.00273699 0.00158020 0.00093303 +Sc 9.70882265 5.60539137 5.14485358 -0.00000000 -0.00000000 -0.00733360 +Sc 3.23626995 1.86846133 2.60026363 0.00000000 0.00000000 0.00733360 +Sc 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 +6 +Lattice="5.22662397 0.0 0.0 0.0 5.22662397 -0.0 -2.61331198 -2.61331198 5.43083186" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-41.50324828 dataset=Alexandria index=157 pbc="T T T" +La 2.61331196 -0.00000002 5.25931918 0.00000000 -0.00000000 -0.00114732 +La 2.61331201 2.61331201 2.88692861 -0.00000000 0.00000000 0.00114732 +La 2.61331201 0.00000003 0.17151268 -0.00000000 0.00000000 0.00114732 +La -0.00000002 -0.00000002 2.54390325 0.00000000 -0.00000000 -0.00114732 +N 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 +N 2.61331199 0.00000000 2.71541593 0.00000000 0.00000000 0.00000000 +7 +Lattice="6.51206141 -0.0 0.0 -3.25603071 5.67226947 -0.07911469 0.0 -3.63299999 9.6380326" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-8.04827365 dataset=Alexandria index=158 pbc="T T T" +K 3.25603067 2.01464566 7.59463758 0.00000000 -0.00063579 -0.00036349 +K 0.00000003 0.02462382 1.96428033 -0.00000000 0.00063579 0.00036349 +K 3.25603399 1.94020213 3.30086783 -0.00000000 0.00175801 0.00103589 +K -0.00000329 0.09906735 6.25805008 0.00000000 -0.00175801 -0.00103589 +Na 3.25603067 -1.75010288 8.90327504 -0.00000000 0.00122249 0.00191958 +Na 3.25603071 -1.81650000 4.81901630 -0.00000000 -0.00000000 -0.00000000 +Na 0.00000003 3.78937236 0.65564287 0.00000000 -0.00122249 -0.00191958 +8 +Lattice="2.43751201 0.0 0.0 0.0 3.99009372 0.0 0.0 0.0 8.42878224" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-49.96740573 dataset=Alexandria index=159 pbc="T T T" +Co 1.21875600 0.00000000 5.98220547 0.00000000 0.00000000 -0.28706853 +Co 1.21875600 1.99504686 4.59005596 0.00000000 0.00000000 -0.23111658 +Co 0.00000000 1.99504686 6.63237999 0.00000000 0.00000000 0.57487034 +Ni 0.00000000 0.00000000 8.05607911 0.00000000 0.00000000 0.23616501 +Ni 1.21875600 0.00000000 1.75464691 0.00000000 0.00000000 -0.02903925 +Ni 0.00000000 0.00000000 3.88695763 0.00000000 0.00000000 -0.15771250 +Ni 1.21875600 1.99504686 0.33616554 0.00000000 0.00000000 0.00868073 +Ni 0.00000000 1.99504686 2.47663836 0.00000000 0.00000000 -0.11477921 +3 +Lattice="3.3889682 -0.01524759 -0.69506523 0.01094616 3.17809158 -0.01432076 -0.26310093 0.03365201 7.33032607" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-14.40246155 dataset=Alexandria index=160 pbc="T T T" +Ce 0.80026758 1.69479649 5.60442744 -0.00845677 0.00022187 -0.04428634 +Ce 3.19642853 1.66183567 0.06921602 0.00758513 -0.00019713 0.04090865 +Tl 1.99257650 0.08925826 2.84342673 0.00087164 -0.00002474 0.00337769 +7 +Lattice="3.37876336 0.0 0.0 0.0 3.3866604 -0.0 -1.68938168 -1.6933302 9.44447761" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-26.37730429 dataset=Alexandria index=161 pbc="T T T" +K 1.68938166 -0.00000002 6.35735300 0.00000000 -0.00000000 -0.01722863 +K 0.00000000 1.69333020 0.00000000 -0.00000000 0.00000000 0.00000000 +K 0.00000002 1.69333022 3.08712461 -0.00000000 0.00000000 0.01722863 +F 1.68938339 -0.00000168 3.78152397 0.00000000 -0.00000000 -0.02510457 +F -0.00000171 1.69333188 5.66295364 -0.00000000 0.00000000 0.02510457 +F 0.00000169 1.69332851 8.17104526 0.00000000 -0.00000000 -0.00642096 +F 1.68937999 0.00000169 1.27343235 -0.00000000 0.00000000 0.00642096 +3 +Lattice="4.08608174 -0.00060377 0.00078679 2.04247861 3.53875038 -0.0002495 2.04243661 -1.17424063 7.6360094" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-11.19708894 dataset=Alexandria index=162 pbc="T T T" +Ho 6.18012770 2.29405087 7.57679479 -0.00000000 0.00000000 0.00000000 +I 2.09427022 2.28889814 1.89661179 0.00007676 0.00067899 -0.01112694 +I 2.09499768 -0.06473106 5.62028069 -0.00007676 -0.00067899 0.01112694 12 -Lattice="5.07801019 -0.0 -0.0 -2.53900509 4.39768582 -0.0 0.0 -0.0 8.29477446" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-133.98592223 stress="-0.36567535901719733 -0.026950782310404313 -0.03979861275104683 -0.026950782310404313 -0.39872413698748194 0.05662166798108855 -0.03979861275104683 0.05662166798108855 -0.28595504008867384" free_energy=-133.98592223 dataset=MAD pbc="T T T" -Re 0.13914009 0.42540279 4.12829813 1.75294524 -5.25779821 -3.10817077 -Re -0.08000248 0.19309807 7.98822921 3.19808512 -5.32984944 16.23194138 -Re 3.77755390 1.10782363 2.30557428 19.61912483 -8.56711761 -2.00461601 -Re 2.46474072 2.73797456 1.86506477 1.45608861 27.34399656 -3.46197174 -Re 1.72581092 0.91385266 2.11192290 -22.35518551 -18.95148084 -0.37362255 -Re -1.15582367 3.73053401 6.20365527 1.37420831 -1.62063946 -0.88645819 -Re -0.24113495 1.31674673 6.20603918 1.70570078 14.70832341 -4.19216610 -Re 1.28059686 3.68308681 6.13094402 -3.82276706 -7.02540304 -2.72207786 -W 0.00940798 2.96371420 3.72788921 1.01915118 2.63564094 -0.78672017 -W 2.65832371 1.86038936 4.51114320 -1.40050613 -0.73818437 2.99277440 -W 2.63926129 1.25829573 7.82639244 -1.35481401 2.06325441 -1.58954155 -W 0.18481167 2.88032330 0.45823453 -1.19203134 0.73925764 -0.09937082 +Lattice="6.83509838 0.0 0.0 0.0 6.83509838 -0.0 -3.41754919 -3.41754919 5.54690272" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-23.15542884 dataset=Alexandria index=163 pbc="T T T" +Cd 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 +Cd 3.41754919 3.41754919 0.00000000 -0.00000000 -0.00000000 -0.00000000 +Cd 1.06607720 4.48362639 1.53409235 0.00161607 0.00161607 -0.00064617 +Cd 2.35147199 1.06607720 1.53409235 -0.00161607 0.00161607 -0.00064617 +Cd 4.48362639 5.76902118 1.53409235 0.00161607 -0.00161607 -0.00064617 +Cd 1.06607720 2.35147199 4.01281037 0.00161607 -0.00161607 0.00064617 +Cd -1.06607720 -2.35147199 4.01281037 -0.00161607 0.00161607 0.00064617 +Cd -2.35147199 1.06607720 4.01281037 0.00161607 0.00161607 0.00064617 +Cd 2.35147199 -1.06607720 4.01281037 -0.00161607 -0.00161607 0.00064617 +Cd 5.76902118 2.35147199 1.53409235 -0.00161607 -0.00161607 -0.00064617 +Pt 0.00000000 0.00000000 2.77345136 -0.00000000 -0.00000000 -0.00000000 +Pt 3.41754919 3.41754919 2.77345136 -0.00000000 -0.00000000 -0.00000000 +10 +Lattice="7.7450338 -0.0 -0.0 3.8725169 5.77998992 0.0 3.8725169 -0.0 9.76614309" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-20.14698736 dataset=Alexandria index=164 pbc="T T T" +Cs 7.92586105 1.81502787 0.91864493 -0.00278924 -0.00011938 -0.00039941 +Cs 7.92585331 3.96496205 8.84749816 -0.00278924 0.00011938 0.00039941 +Cs 9.86211176 1.07496709 5.80171647 -0.00278924 0.00011938 -0.00039941 +Cs 9.86211176 4.70502283 3.96442662 -0.00278924 -0.00011938 0.00039941 +In 7.73060620 5.77998992 0.00000000 -0.00006727 0.00000000 0.00000000 +In 5.79434775 2.88999496 4.88307154 -0.00006727 0.00000000 0.00000000 +In 4.20148644 1.86923712 2.40201932 0.00282288 -0.00277015 -0.00236759 +In 11.94652024 3.91075280 7.36412377 0.00282288 0.00277015 0.00236759 +In 6.13774489 1.02075784 7.28509087 0.00282288 0.00277015 -0.00236759 +In 6.13773714 4.75923208 2.48105222 0.00282288 -0.00277015 0.00236759 +7 +Lattice="4.4717812 0.0 0.0 0.0 4.4717812 0.0 0.0 0.0 6.71956943" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-19.50383373 dataset=Alexandria index=165 pbc="T T T" +Ag 0.00000000 0.00000000 3.35978471 -0.00000000 0.00000000 0.00000000 +Ag 2.23589060 2.23589060 0.00000000 -0.00000000 0.00000000 0.00000000 +Ag 2.23589060 0.00000000 4.94309072 -0.00000000 -0.00000000 0.00049148 +Ag 0.00000000 2.23589060 1.77647871 0.00000000 0.00000000 -0.00049148 +Ag 2.23589060 0.00000000 1.77647871 -0.00000000 -0.00000000 -0.00049148 +Ag 0.00000000 2.23589060 4.94309072 -0.00000000 0.00000000 0.00049148 +Au 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 +14 +Lattice="6.18720044 0.0 -0.0 0.0 8.02161478 0.09881284 -3.09360022 -1.12287095 7.74381877" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-62.48108838 dataset=Alexandria index=166 pbc="T T T" +Ho 0.83888418 3.18647044 1.50989254 0.00115376 -0.00350381 -0.00139423 +Ho -2.25471604 -0.29853400 6.28333265 0.00115376 0.00350381 0.00139423 +Ho -0.51393937 4.83657788 4.39439530 0.00531066 -0.00190339 -0.00122833 +Ho 2.57966079 6.07297334 3.49764273 0.00531066 0.00190339 0.00122833 +Ho 3.60753959 2.06216595 3.44823631 -0.00531066 0.00190339 0.00122833 +Ho 0.51393943 0.82577049 4.34498888 -0.00531066 -0.00190339 -0.00122833 +Ho 5.34831626 7.19727783 1.55929896 -0.00115376 -0.00350381 -0.00139423 +Ho 2.25471604 3.71227339 6.33273907 -0.00115376 0.00350381 0.00139423 +Ho 3.86003534 2.00540370 0.02470321 0.00010241 0.00000000 -0.00000000 +Ho -0.76643512 4.89334013 7.81792840 -0.00010241 -0.00000000 0.00000000 +Ga -1.19616165 2.46513412 6.17920939 -0.00030396 0.00080168 -0.00103421 +Ga 1.89743857 0.42280232 1.61401580 -0.00030396 -0.00080168 0.00103421 +Ga 4.28976187 4.43360971 1.66342222 0.00030396 -0.00080168 0.00103421 +Ga 1.19616165 6.47594151 6.22861581 0.00030396 0.00080168 -0.00103421 +7 +Lattice="5.49231814 0.0 0.0 0.0 5.49231814 0.0 0.0 0.0 5.49231814" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-21.18383871 dataset=Alexandria index=167 pbc="T T T" +Cu 0.00000000 0.00000000 2.74615907 0.00000000 -0.00000000 0.00000000 +Cu 2.74615907 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 +Cu 0.00000000 2.74615907 0.00000000 0.00000000 0.00000000 0.00000000 +Br 1.42766477 1.42766477 4.06465337 -0.00071814 -0.00071814 0.00071814 +Br 4.06465337 4.06465337 4.06465337 0.00071814 0.00071814 0.00071814 +Br 1.42766477 4.06465337 1.42766477 -0.00071814 0.00071814 -0.00071814 +Br 4.06465337 1.42766477 1.42766477 0.00071814 -0.00071814 -0.00071814 +13 +Lattice="7.51845082 -0.0 -0.0 3.75922541 6.51116941 -0.0 3.75922541 2.1703898 13.95522284" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-14.64559601 dataset=Alexandria index=168 pbc="T T T" +Rb 11.27767627 6.51116943 6.98417037 0.00000000 0.00000000 0.00381638 +Rb 3.75922537 2.17038978 6.97105247 -0.00000000 -0.00000000 -0.00381638 +Rb 7.51845082 4.34077961 0.57376424 0.00000000 0.00000000 0.00639269 +Rb 7.51845082 4.34077960 13.38145860 -0.00000000 -0.00000000 -0.00639269 +Rb 7.51845082 4.34077961 4.82852859 -0.00000000 -0.00000000 -0.00052658 +Rb 7.51845082 4.34077960 9.12669425 0.00000000 0.00000000 0.00052658 +Na 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 +Na 11.27767623 4.32969039 10.90070394 -0.00000000 0.00465522 -0.00319914 +Na 9.38845998 7.60190892 10.90070394 0.00403154 -0.00232761 -0.00319914 +Na 13.16689248 7.60190892 10.90070394 -0.00403154 -0.00232761 -0.00319914 +Na 1.87000916 1.07965029 3.05451890 0.00403154 0.00232761 0.00319914 +Na 3.75922541 4.35186882 3.05451890 0.00000000 -0.00465522 0.00319914 +Na 5.64844166 1.07965029 3.05451890 -0.00403154 0.00232761 0.00319914 +16 +Lattice="7.11233598 -0.0 0.0 3.55616799 9.87015582 2e-08 3.55616799 -2e-08 9.87015582" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-63.7627941 dataset=Alexandria index=169 pbc="T T T" +Tb 8.94054971 9.81693148 7.98775851 -0.10080803 0.00020590 -0.24875816 +Tb 1.82821373 0.05322432 1.88239733 -0.10209390 -0.00193615 0.24831259 +Tb 8.84029024 7.98775849 0.05322434 0.10187444 -0.24595312 -0.00108591 +Tb 8.84029024 1.88239731 9.81693150 0.10111385 0.24632971 0.00167948 +Tb 7.12821957 3.49313963 6.33134569 0.00205527 0.12672082 -0.13711171 +Tb 7.12821964 6.37701617 3.53881015 0.00174892 -0.12604642 0.13702683 +Tb 10.65262031 6.33134567 6.37701619 -0.00039729 -0.13526547 -0.12842903 +Tb 3.54028433 3.53881013 3.49313965 -0.00212257 0.13457014 0.12936508 +Tb 12.59014428 9.81918869 5.83880262 0.30120966 0.00744310 0.27179023 +Tb 5.47780119 0.05096711 4.03135322 0.30482726 -0.00644924 -0.27250942 +Tb 5.19069560 5.83880260 0.05096713 -0.30479991 0.27416943 -0.00714555 +Tb 5.19069567 4.03135320 9.81918871 -0.30132705 -0.27353998 0.00655478 +Au 3.57172676 2.85432626 6.94180683 -0.01375333 -0.00907057 0.03811292 +Au 10.68406274 7.01582954 2.92834901 -0.01265841 0.00904912 -0.03804206 +Au 7.09677010 6.94180681 7.01582956 0.01327553 0.04112118 0.00589698 +Au 7.09677721 2.92834899 2.85432628 0.01185556 -0.04134847 -0.00565705 +15 +Lattice="5.11061716 0.2569388 0.03219444 -0.32889041 7.22775674 -0.60829295 -0.73737477 -4.17161551 7.77635862" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-38.89683663 dataset=Alexandria index=170 pbc="T T T" +Ag 2.44548436 0.82004835 7.39007561 0.00021542 0.00036910 -0.00114390 +Ag 1.59886762 2.49303168 -0.18981550 -0.00021542 -0.00036910 0.00114390 +Ag 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 0.91359930 -1.94997209 4.64926828 -0.00003026 -0.00164869 -0.00002841 +Ag 3.13075268 5.26305212 2.55099183 0.00003026 0.00164869 0.00002841 +Ag -0.07905828 0.55056428 5.91975965 0.00062460 -0.00081314 -0.00260853 +Ag 4.12341026 2.76251575 1.28050046 -0.00062460 0.00081314 0.00260853 +Ag 1.55034581 2.77398223 2.74821868 -0.00059264 0.00067467 0.00241548 +Ag 2.49400617 0.53909780 4.45204143 0.00059264 -0.00067467 -0.00241548 +Ag 1.51044459 3.04998042 5.72711979 0.00154189 -0.00172349 0.00092862 +Ag 2.53390739 0.26309961 1.47314032 -0.00154189 0.00172349 -0.00092862 +Ag 3.42922816 -1.66335352 6.13549407 -0.00022736 0.00300180 0.00426422 +Ag 0.61512382 4.97643355 1.06476604 0.00022736 -0.00300180 -0.00426422 +Cd 4.07228487 3.07269376 4.26499270 -0.00096643 0.00602383 0.00278726 +Cd -0.02793289 0.24038627 2.93526741 0.00096643 -0.00602383 -0.00278726 +10 +Lattice="4.79000588 0.0 0.0 2.39500294 4.66149223 0.18865476 2.39500294 1.78508325 6.69611848" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-115.97913705 dataset=Alexandria index=171 pbc="T T T" +Re 5.59615094 5.03171820 5.83213691 0.00120348 0.00871011 -0.00300467 +Re 7.99115867 4.63814502 4.49502295 0.00120348 -0.00871011 0.00300467 +Re 6.38524084 2.50418550 5.06925255 -0.00410650 -0.00000000 -0.00000000 +Re 3.19477092 3.94238999 1.81552069 0.00410650 0.00000000 0.00000000 +Re 1.58885309 1.80843046 2.38975029 -0.00120348 0.00871011 -0.00300467 +Re 3.98386082 1.41485728 1.05263633 -0.00120348 -0.00871011 0.00300467 +Tc 5.59693803 3.57736258 0.47647018 0.00001586 -0.00153594 0.00276192 +Tc 5.59693798 4.30741739 3.15457120 0.00001586 0.00153594 -0.00276192 +Tc 3.98307378 2.13915809 3.73020204 -0.00001586 -0.00153594 0.00276192 +Tc 3.98307373 2.86921290 6.40830306 -0.00001586 0.00153594 -0.00276192 12 -Lattice="-3.53154514 3.53154514 3.97310376 3.53154514 -3.53154514 3.97310376 3.53154514 3.53154514 -3.97310376" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-56.58329968 stress="-0.1739467835018355 0.1258947880535694 0.0010807781785851908 0.1258947880535694 -0.14569842611574327 -0.07393325761478993 0.0010807781785851908 -0.07393325761478993 -0.22678750561755798" free_energy=-56.58329968 dataset=MAD pbc="T T T" -Nb 3.64456002 -3.23796257 3.71052419 12.34463856 -12.01231709 19.82445351 -O 2.54405413 2.45423882 -2.23822703 -0.21456754 -0.06274558 -0.97368564 -O 2.50277518 4.53292388 2.53839684 -2.40108321 -6.14676478 -32.55454281 -O 0.91670164 -0.66038958 6.55007320 5.33186287 -7.17829071 -10.10838846 -O 1.04254144 0.82461021 1.86580973 0.30711345 1.25131187 -2.99102233 -O 2.00372783 2.07416747 4.32055760 0.47358409 1.26694325 0.24702719 -O 2.44731611 -2.17644893 3.58516534 -17.60413814 22.19415793 25.48238554 -O 1.13619837 5.49715591 -0.26998416 1.25555488 0.28761646 0.44844210 -O 1.53120512 1.48551420 0.39091531 0.67969647 -0.04756779 1.29448851 -Rb -0.00729730 3.46368078 2.63904740 0.19801023 -0.07505073 -0.35647104 -Rb 3.62432939 -0.07043480 2.40118479 0.04419309 0.73359460 -0.52396638 -Rb 0.10834162 0.04676518 3.95739121 -0.41486475 -0.21088742 0.21127981 -20 -Lattice="5.95058792 0.0 0.0 -2.97529396 5.15336031 0.0 0.0 0.0 12.86725012" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-123.05896678 stress="-0.07094372724228433 -0.0015886716900968525 0.009794612451755981 -0.0015886716900968525 -0.11137476111148108 0.02655933843220889 0.009794612451755981 0.02655933843220889 -0.10206428165725485" free_energy=-123.05896678 dataset=MAD pbc="T T T" -Nb 5.75144819 0.16523090 12.75792456 2.33570825 -2.57724428 2.32233284 -Nb -0.02090549 0.11458136 6.42243197 0.00977141 -1.87977160 2.34905566 -Nb 0.32096701 3.47944896 6.48590586 -2.36817118 -2.44243294 1.72356327 -Nb 0.08667757 3.79814250 12.64136670 0.24796327 -2.53527217 1.02920840 -Nb 2.98941810 1.71194877 6.44089699 -0.40315443 0.00046289 2.50313928 -Nb 2.88526094 1.46992857 12.57959091 8.34562835 3.22601609 12.02041367 -Se 2.30700679 3.54071190 1.74267499 -1.97361792 -0.07389152 -0.75188481 -Se 0.78874359 5.14398119 4.83501450 2.50243687 1.31067191 -1.51654667 -Se 1.94281099 2.74100149 11.12072512 -1.80762035 10.87216370 -4.25361283 -Se 1.35778385 4.90163195 8.47099868 1.49637508 -2.23737023 -3.52712199 -Se 3.99083376 3.28843007 4.78171218 -1.72670651 0.89148632 1.92763243 -Se -1.07728117 2.09957227 1.48091485 0.93461107 -1.31681791 -0.73674266 -Se 1.06521254 1.41873195 4.74484725 -0.07626978 2.79787156 -1.41594950 -Se 2.24343544 0.14833803 1.68258416 -1.73953129 -0.41919960 0.71132147 -Se 1.97921362 0.35266485 11.01431129 -6.54892259 -12.12430546 -2.42419604 -Se 1.07640670 1.87869765 8.43723888 -0.25291540 -1.21845390 -2.84635950 -Se -1.89106724 3.61665213 8.31467562 0.77112735 -1.03379317 -1.58476263 -Se -0.61913508 1.63908886 11.00348646 -3.14693447 2.52215764 -1.87700543 -Ti -0.21147482 3.41200374 3.41192250 2.97648780 -0.08288460 -2.68540231 -Ti 3.26518595 1.23180504 9.54731906 0.42373447 6.32060729 -0.96708265 -18 -Lattice="7.64990624 0.0 0.02828574 0.0 7.82348732 0.0 -7.53358828 0.0 11.2216915" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-50.78227875 stress="-0.02070306054237488 0.0076367957884010094 0.005356411676831779 0.0076367957884010094 -0.03942385883053325 -0.00048407943913994733 0.005356411676831779 -0.00048407943913994733 -0.02272779111070649" free_energy=-50.78227875 dataset=MAD pbc="T T T" -I 0.18487752 0.10689395 8.84872849 0.27114378 0.11669609 -2.46995311 -I -4.11910828 4.11108831 8.60627303 -0.28784328 -0.03735219 -1.29595550 -I -0.43915907 0.36218584 2.57618934 -0.78986926 -0.91620523 1.85054094 -I 4.35166002 3.71361032 2.68913533 -1.24231653 0.57904399 0.91522052 -I 2.44406039 6.13971591 0.32292140 -0.80101163 0.55864626 0.39139871 -I 1.54126284 2.07224495 5.03562586 0.09069573 1.55060062 0.98194529 -I -2.19699743 1.73752589 11.11770264 0.14446030 -0.60514389 -0.29301932 -I -1.57870005 5.63777943 5.39381969 -0.46386791 -0.02607137 0.98780679 -I 2.60884189 6.11273067 5.53546421 -5.35474315 8.70442531 -0.12896833 -I 1.38564064 2.06726804 0.46602560 1.95655211 2.60054280 -0.35737278 -I -2.13908438 1.76388674 6.30690484 -0.62830389 0.38900359 -0.40494204 -I -1.37542513 5.45711429 10.93772199 0.16874279 0.47274903 0.40920358 -K -0.43697919 4.56417282 2.74921499 1.40455343 -0.10782789 -0.50023851 -K 3.54794928 0.80806383 3.17679909 0.57323863 -1.13692982 -0.62862231 -K -0.05603049 3.95752350 8.32815207 0.02759970 -0.22807040 -0.19319482 -K -4.00589620 7.58572583 8.61291859 0.28261342 0.25031080 0.09126388 -Tc 0.14458136 7.80591835 0.09536603 -1.19978520 -2.07341226 0.51546040 -Tc 3.61829816 4.18705257 5.51619813 5.84814097 -10.09100544 0.12942659 -18 -Lattice="6.00414856 2.2871171 -0.00026683 -6.00414856 2.2871171 0.00026683 -1.34201934 0.0 15.46676641" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-56.32329893 stress="-0.07116942948091733 -0.014444847883527427 -0.010774209263758097 -0.014444847883527427 -0.05617459248972209 -0.002148506896999405 -0.010774209263758097 -0.002148506896999405 -0.07724607247620624" free_energy=-56.32329893 dataset=MAD pbc="T T T" -Ba 1.07031506 2.05103081 9.05262008 -0.07278326 1.11686656 -0.91095864 -Ba -2.10519537 2.34757860 6.71354693 -5.03561408 -5.98359246 -4.86101788 -Ba -0.59549611 2.52571615 13.80579004 0.12200148 -1.16370083 -1.73821312 -Ba -0.68075154 2.04586913 2.63855268 -0.25545001 2.03976729 -2.76322815 -Mg 3.08775884 2.13732399 12.51140744 -0.11416633 0.91882634 -0.48715815 -Mg -4.27835578 2.28537519 3.05877362 0.15880969 0.72579356 0.56084492 -Mg -2.18825579 2.19857930 10.09533353 -0.14115763 -0.90751465 1.35157222 -Mg 0.71621053 2.39451747 5.49776314 1.22321201 -0.39864769 -0.16395935 -Mg -4.19930085 2.63491792 14.55968458 0.63714972 -0.89992323 -0.29916362 -Mg 2.79121205 2.52926501 1.05320694 -1.12828472 -0.23535003 0.79690232 -Si 5.20454278 2.34104215 4.64301405 -0.09467675 -0.53471073 -1.27522283 -Si -6.52314544 2.26642727 11.00943640 -7.06717213 -1.98240872 -1.69286970 -Si -1.54582613 3.92366893 8.45871520 -0.40043179 4.35094381 7.08430719 -Si -0.53052475 4.41352742 6.74504512 5.64211830 2.89171744 0.35562274 -Si 3.53359800 2.24474004 15.22540800 -1.76551258 0.56616719 -1.12344480 -Si -5.09773609 2.30997917 0.52140399 2.46646124 0.44150374 1.48576946 -Si 3.04763124 2.53567362 3.72988888 -0.93391911 -1.27994219 0.50017659 -Si -4.69686590 2.80891493 11.44341244 6.75941595 0.33420461 3.18004081 -36 -Lattice="11.49699114 0.0 0.0 0.0 14.37233635 0.0 0.0 0.0 3.37810942" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-342.02010275 stress="-0.26236853620427014 0.00667441606697548 0.01292381457274102 0.00667441606697548 -0.20739209198676634 -0.0048739250208886835 0.01292381457274102 -0.0048739250208886835 -0.1823377263388913" free_energy=-342.02010275 dataset=MAD pbc="T T T" -P 4.92927563 11.31550842 1.45337013 0.32906740 5.64714594 3.32996362 -P 10.65442529 9.82924859 0.01439747 -5.85393193 8.37464529 1.24846331 -P 6.57139719 3.00369024 1.58999635 0.29565162 -0.81684898 1.70734677 -P 0.84163298 4.40019900 0.09768047 8.49329762 -2.26274844 -2.43458889 -P 2.85064803 8.27916193 1.64626305 -1.89873560 2.23207847 0.35160425 -P 8.47390354 13.07713086 0.13419658 1.52698524 3.22980754 -1.07493790 -P 9.04503014 6.01134078 1.83311990 -8.42144468 0.00310978 -5.08889303 -P 3.18256731 0.96940791 0.18508685 -1.35431547 3.49809453 -1.22284144 -P 7.63244646 9.30596878 1.37400506 8.21247433 1.88191514 5.23640784 -P 2.31972445 12.40353884 0.19243400 -8.73907728 -11.32683113 -4.31898918 -P 4.03206619 5.27328149 1.61174272 -8.84803945 -4.79456944 -1.27814852 -P 9.55420911 2.26146298 0.03875347 -3.26085712 2.46040604 -2.51365150 -Ta 5.41211798 9.10907453 1.53741824 -3.17170058 -9.75091006 4.06437414 -Ta 10.89559687 12.64040888 3.28963126 6.31116620 3.42225986 3.14484995 -Ta 6.11762636 5.48212836 1.46372265 5.43850391 4.35655852 3.60273238 -Ta 0.37004170 1.79126495 2.99904852 0.70877069 -3.14095355 3.15266054 -Ta 4.90629625 1.14421130 1.97935025 -0.75189507 -0.46770362 -3.62020276 -Ta 10.61116177 5.72071043 3.18437822 -2.73746310 8.65699177 7.37083458 -Ta 6.95084561 13.25848919 1.68943259 -5.68909818 0.85977992 1.79351170 -Ta 0.79716917 8.53731123 0.12394192 9.62132952 -4.61872853 0.23475833 -Ta 1.96279082 13.92875172 1.51640302 -4.49031103 6.05398596 7.52147016 -Ta 7.13670643 7.52375768 0.27754189 2.06014631 -3.62115881 -5.72540744 -Ta 9.80340076 0.55806675 1.48200140 0.24405879 -3.37965183 2.59010731 -Ta 3.73990580 6.80901522 3.18204219 1.66817814 2.27197482 3.58255523 -Ta 1.11459225 10.80830019 1.75431617 -1.54514249 0.13247381 -0.01921102 -Ta 6.68825307 10.68937040 3.29750847 0.53269089 5.51320763 -2.64252599 -Ta 10.72442794 3.94997996 1.49883239 -3.40036229 -8.05627163 3.02367263 -Ta 4.87868369 3.66982446 3.26527749 -2.52314640 -1.65232482 0.54779906 -Ta 10.20098718 8.19942953 1.85332818 -4.53602470 0.44857970 -2.47848153 -Ta 4.17578088 13.08735721 3.25632851 11.68157066 2.80566476 -1.10629880 -Ta 0.97232974 6.49590093 1.86484686 5.97119219 -2.79317709 -2.97884857 -Ta 7.13986707 1.32442790 3.28402644 2.84451285 -1.45839341 1.24088498 -Ta 9.22932760 11.65267395 1.96025974 -1.19790373 -7.54752761 -5.72250304 -Ta 3.59621974 9.98630618 0.16373693 -5.40458542 2.48598298 -5.83964100 -Ta 2.20512106 2.97729904 1.77625881 2.36568065 1.09420974 -2.25423926 -Ta 7.77891652 4.25779573 0.07263395 5.51875754 0.25892677 -3.42458692 -56 -Lattice="13.61928372 0.0 0.0 0.0 13.39506732 0.0 0.0 0.0 9.16486249" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-174.53454816 stress="-0.040049450988718364 -0.000955497958293513 -0.018519150613485223 -0.000955497958293513 -0.03306447312503438 0.013435391454689739 -0.018519150613485223 0.013435391454689739 -0.04072224637594712" free_energy=-174.53454816 dataset=MAD pbc="T T T" -Al 2.35352499 8.34159158 4.61238385 -6.93237043 -12.13616045 -0.96460144 -Al 8.87659915 12.09153184 4.84402685 3.10813623 -0.43821386 -3.62748838 -Al 11.17864693 5.17326354 4.53104313 0.35987375 -0.55656132 0.31473178 -Al 4.68519526 1.27482959 4.58268154 -2.21829102 -0.22834516 0.23864989 -Al 5.11234489 8.77367828 9.00541570 0.95440600 -1.55585171 0.84078205 -Al 11.82649964 11.01034161 0.23668899 -4.14650697 8.99868315 -6.88339968 -Al 8.47110377 4.97540915 8.83253101 0.00348282 -10.03857242 -1.94767752 -Al 1.60782222 1.96925158 0.08469359 0.51850595 0.69552398 -0.66628100 -Cl 6.64664328 9.22483807 7.21526785 -0.80327579 1.57248052 2.14971144 -Cl 6.28439185 9.27234435 1.65152325 -0.28901332 0.69676249 -0.81246372 -Cl 13.27326934 10.46778499 7.86402656 0.34854271 0.25200829 -4.22340102 -Cl 13.15653505 10.46730625 1.17606146 10.74848511 -4.44911783 12.21338315 -Cl 7.33643943 3.85742830 6.92970063 0.87290661 0.84502058 2.04168037 -Cl 7.11279745 3.62789324 1.74904857 0.58934003 1.20389516 -0.79428403 -Cl 0.22896290 2.72205530 7.38506746 0.76746694 -0.26235275 1.49597045 -Cl 0.46982334 2.73286780 1.94405696 0.70701811 0.04588652 -1.89754010 -Cl 3.21719282 6.88833929 6.10713241 -0.63279892 0.12509970 0.23165365 -Cl 2.92340240 6.95161049 2.78250825 -0.36069410 0.34074134 0.38445882 -Cl 9.53403452 13.20652317 6.29101566 1.93883983 2.52824969 3.57320906 -Cl 9.64327194 0.24409858 3.33503994 -0.27141911 -0.81957011 -0.30465200 -Cl 10.94296100 6.50362546 6.29431006 -0.40265553 -0.26073122 -0.56955631 -Cl 11.15070397 6.36551013 2.70658818 -0.63463806 0.02944542 0.39770947 -Cl 4.08867118 0.24336306 6.64028747 -0.18744462 0.33633678 -1.93628026 -Cl 4.04990089 13.38596430 2.81703815 0.14612413 0.31699146 0.92730623 -Cl 3.41507407 9.70119091 4.66729274 8.00887554 11.47960500 0.27930501 -Cl 9.97987022 10.35630655 4.55968222 0.45475376 -1.13994219 -0.01974507 -Cl 10.41832699 3.19593568 4.40931194 -0.65905176 0.63682797 0.09437641 -Cl 3.39472495 3.02646678 4.56258519 0.47212403 -0.36671516 -0.01600982 -Cl 0.27504715 8.19451454 4.44281611 -0.72180342 0.34041663 0.18682571 -Cl 6.99495796 11.92648371 4.52174052 -4.71026062 -1.16033747 -0.40005295 -Cl 13.26120320 4.50983345 4.64825934 0.71135206 1.12625474 0.09555330 -Cl 6.67426836 1.70597032 4.55756193 1.05613594 0.46185192 -0.03991952 -Cl 4.84600931 6.54306429 0.26871863 0.49279532 1.20754983 -0.96075221 -Cl 11.70784149 0.17883835 0.10799966 0.00132910 -1.65718842 0.06793378 -Cl 8.34799552 6.71649572 0.20945487 -0.18174721 7.11281943 1.74109097 -Cl 1.80817346 13.10598181 9.11571207 -0.17572343 1.57959882 0.20596930 -Cl 3.26111801 9.68961007 8.80713600 -0.20767845 0.44940893 -0.21085961 -Cl 10.26896907 10.13659034 8.97612599 -6.80626483 -3.41964728 -1.37138057 -Cl 10.28253115 3.68160398 8.98927069 -0.92691040 0.84460581 -0.13021381 -Cl 3.52793449 3.19694794 9.02195231 -1.60031279 -1.09218447 0.27991221 -Se 6.42129656 8.06080445 4.81803869 -5.56863620 18.41501389 -16.78311361 -Se 13.07683895 11.78103163 4.41625515 0.94106226 1.67780386 0.08538054 -Se 6.94565029 5.20796721 4.54119065 0.95053967 -3.89906595 2.20825363 -Se 0.24756862 1.97306395 4.70483632 -0.22942064 -3.83249425 -0.04352333 -Se 1.64718863 6.78812249 0.03679005 4.50698199 0.49580971 0.89096265 -Se 8.77799145 13.10241497 8.93074314 -1.99696933 0.69472897 1.97581630 -Se 12.34057843 6.19436644 9.12878418 -7.44299508 -0.66950923 -2.67350607 -Se 5.15820429 0.01089983 9.05060497 1.94449618 0.40239736 0.54669636 -Se 7.00270855 0.23685198 7.54340851 -1.00010899 -0.42881804 0.19878519 -Se 6.78483188 13.31898267 1.64039372 1.08406596 -0.30737505 -1.34489713 -Se 0.11655274 6.88571279 7.65856134 0.16204452 1.27672341 -4.86468715 -Se 0.13889014 5.98543273 1.42616267 3.48616349 -0.89201371 6.45806445 -Se 6.80950635 6.96503155 6.16530473 5.05393163 -17.04293340 17.83217629 -Se 6.76441576 6.80539677 3.11933372 -0.36366410 0.23154577 -5.44296129 -Se 0.03636294 13.28478372 6.28348609 -0.47265777 0.20119949 -2.29431620 -Se 0.03201580 0.02524434 2.62947860 -0.44646681 0.03241481 3.26721535 -22 -Lattice="10.79906887 0.0 0.0 -5.39953444 9.35226798 0.0 0.0 0.0 8.37961478" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-71.60079335 stress="-0.06957782933091218 -0.005331866018450891 -0.014723788565970319 -0.005331866018450891 -0.04320827521215069 -0.008526930790675534 -0.014723788565970319 -0.008526930790675534 -0.07596489212857699" free_energy=-71.60079335 dataset=MAD pbc="T T T" -Ba 1.29390318 7.18648622 3.30649510 9.94795872 4.24274724 6.23469091 -Ba 5.16546996 5.57674702 7.91345044 1.45402102 -1.06737590 -1.52880866 -Ba 7.33889656 1.02706289 7.50717345 2.45927289 5.72165011 0.91287504 -Ba -2.19628963 7.46927514 3.60341225 -1.54407359 0.31947453 -0.56560021 -Ba -0.33716054 4.04483776 4.31537190 -1.74153091 -5.85524596 -7.46387654 -Ba 3.08818699 1.37401305 7.43895559 -0.04449914 2.56287220 1.25985886 -Ba -0.00621179 6.32850457 0.43714607 0.31190565 -0.70307309 -12.79771684 -Ba 5.06016792 3.41855780 4.37185326 0.87554524 -0.80334237 0.52830410 -I 3.67298702 8.29827458 0.12611295 0.75818368 -1.47074342 1.21472802 -I 5.33462458 6.78093934 4.23776501 -0.35024388 0.56853708 0.46560661 -I 8.60287719 0.89469248 4.25770406 0.24236863 0.44894114 0.26563655 -I -3.19450513 7.96793901 0.00293312 -0.17339633 -1.00544185 0.76879037 -I -0.19836119 2.80675422 0.42708885 0.20918613 -0.15524403 -0.13540756 -I 2.31069998 1.13320458 4.42266323 -0.73883110 0.29420781 -0.91742946 -I 7.23816262 4.37183532 2.13897745 1.20021996 0.08295351 -0.73108102 -I 0.02567608 9.05052715 6.10316698 -2.86621616 -3.42633512 -2.97405536 -I 1.81800888 4.72934578 5.65201900 5.76546993 2.02050730 3.95691568 -I 3.61054627 4.14557524 1.75617511 -2.39362335 -0.13961912 -0.76212943 -I 5.65619153 0.29375913 1.79989475 -1.26464260 1.14817951 -0.22295094 -I -2.21316485 5.13122246 5.84391947 -3.98868487 2.11571997 4.02348801 -O -0.14609861 6.29691766 2.33568053 -7.64752169 -4.56295646 6.84243761 -O 5.53959069 3.30213114 6.60143195 -0.47086821 -0.33641310 1.62572426 -10 -Lattice="2.38110825 1.37473349 4.58835953 -2.38110825 1.37473349 4.58835953 0.0 -2.74946697 4.58835953" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-48.37250319 stress="-0.3743117329976708 -0.12569367776034898 0.10717652363087085 -0.12569367776034898 -0.5151245184054055 0.21266412301027632 0.10717652363087085 0.21266412301027632 -0.21102579803666052" free_energy=-48.37250319 dataset=MAD pbc="T T T" -O -1.54753083 0.41496515 7.89542296 -6.13237127 -4.73063413 -0.37321347 -O 0.67282535 1.08658838 7.88740738 19.44326671 36.02866745 -15.76993873 -O 0.98877827 -1.67950608 8.13171628 1.11773865 4.47147359 -1.18643903 -O 1.87818352 0.13241505 5.95412604 -2.04162995 1.16842648 -0.20496532 -O -0.98505327 -1.21525344 6.09899331 5.28711943 -4.81231108 1.13512486 -O -0.74002863 1.45040088 5.67364990 0.04142706 3.73128291 0.39836196 -Si 0.09714698 0.35610704 11.47687411 -6.24522924 -0.73278428 1.87908934 -Si -0.24026861 0.39587429 2.69253361 1.20324776 -5.79080233 -4.35624882 -Zn 0.13751488 -0.00064792 8.42928052 -14.70292853 -31.31726987 18.26038616 -Zn 0.11883337 -0.21462945 5.09991661 2.02935938 1.98395126 0.21784305 +Lattice="5.77349435 -1.1025232 0.0 -2.59433055 6.41881492 0.0 0.0 0.0 10.68228016" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-29.20981992 dataset=Alexandria index=172 pbc="T T T" +Ca 3.00745622 2.53509668 2.67057004 0.00053683 -0.00240946 0.00000000 +Ca 0.17170758 2.78119504 8.01171012 -0.00053683 0.00240946 0.00000000 +Tl 4.28543022 -0.69052925 2.67057004 0.00272247 -0.00043400 0.00000000 +Tl -1.10626642 6.00682097 8.01171012 -0.00272247 0.00043400 -0.00000000 +Tl 1.41808674 -0.17693606 4.45573277 -0.00251778 -0.00202887 0.00050011 +Tl 1.76107706 5.49322778 9.79687285 0.00251778 0.00202887 0.00050011 +Tl 1.76107706 5.49322778 6.22654739 0.00251778 0.00202887 -0.00050011 +Tl 1.41808674 -0.17693606 0.88540731 -0.00251778 -0.00202887 -0.00050011 +Tl 0.12638241 3.03840472 4.44340788 0.00056287 -0.00199829 0.00341742 +Tl 3.05278139 2.27788700 9.78454796 -0.00056287 0.00199829 0.00341742 +Tl 3.05278139 2.27788700 6.23887228 -0.00056287 0.00199829 -0.00341742 +Tl 0.12638241 3.03840472 0.89773220 0.00056287 -0.00199829 -0.00341742 +11 +Lattice="7.08924114 0.2484007 0.24232542 0.42828103 7.08065097 0.24232542 0.42828103 0.41754367 7.07248167" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-43.90179203 dataset=Alexandria index=173 pbc="T T T" +Dy 3.75876109 0.33297218 3.65740355 0.00000000 0.00000000 0.00000000 +Dy 0.42828103 3.74909732 3.65740355 -0.00000000 0.00000000 0.00000000 +Dy 3.75876109 3.66452584 0.24232542 -0.00000000 0.00000000 0.00000000 +Ho 6.44479424 2.42376686 1.37371553 -0.01008774 0.00736953 -0.00468780 +Ho 2.58658689 1.53127078 6.34522583 0.00711108 -0.00494065 -0.01015236 +Ho 1.59643784 6.40633311 2.38901553 -0.00475854 -0.00997015 0.00748333 +Ho 3.06028137 2.98355758 2.91058704 -0.00639037 -0.00623016 -0.00607779 +Ho 4.88552183 4.76303776 4.64654547 0.00639037 0.00623016 0.00607779 +Ho 6.34936536 1.34026223 5.16811698 0.00475854 0.00997015 -0.00748333 +Ho 5.35921631 6.21532456 1.21190668 -0.00711108 0.00494065 0.01015236 +Ho 1.50100896 5.32282848 6.18341698 0.01008774 -0.00736953 0.00468780 +9 +Lattice="5.13149386 -0.0 0.0 2.56574693 6.90571906 0.0 2.56574693 -0.0 6.90571906" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-23.45249568 dataset=Alexandria index=174 pbc="T T T" +Na 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In 2.56574950 0.00000000 2.32834840 -0.00000000 -0.00000000 0.00031362 +In 5.13149129 0.00000000 4.57737066 0.00000000 0.00000000 -0.00031362 +In 5.13149386 2.31842453 2.31842453 -0.00000000 -0.00164311 -0.00164311 +In 2.56574436 2.32834840 0.00000000 0.00000000 0.00031362 0.00000000 +In 2.56574693 2.31842453 4.58729453 -0.00000000 -0.00164311 0.00164311 +In 5.13149643 4.57737066 0.00000000 -0.00000000 -0.00031362 -0.00000000 +In 5.13149386 4.58729453 4.58729453 0.00000000 0.00164311 0.00164311 +In 7.69724079 4.58729453 2.31842453 0.00000000 0.00164311 -0.00164311 +6 +Lattice="3.47959992 1e-08 -4e-08 -1.5e-06 3.47959992 4e-08 -1.73979789 -1.73980128 15.57720951" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-16.77016096 dataset=Alexandria index=175 pbc="T T T" +Tl 1.73979944 1.73979977 2.45955649 -0.00000000 0.00000000 -0.01083859 +Tl 1.73980039 -0.00000046 5.32904825 0.00000000 -0.00000000 0.01083859 +Tl 0.00000109 -0.00000112 13.11765302 0.00000000 -0.00000000 0.01083859 +Tl 1.73980085 -0.00000084 10.24816122 -0.00000000 0.00000000 -0.01083859 +Pb 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pb -0.00000009 1.73979930 7.78860477 -0.00000000 0.00000000 -0.00000000 +14 +Lattice="6.37977107 0.0 0.0 -2.12659036 6.01490584 -0.0 -2.12659036 -3.00745292 5.20906126" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-120.2016563 dataset=Alexandria index=176 pbc="T T T" +Ce -0.53164759 1.50372646 1.30226532 -0.00000000 -0.00000000 0.00000000 +Ce 0.53164758 1.87965807 4.55792860 -0.00000000 -0.00000000 0.00000000 +Ce 3.72153312 -0.37593162 3.25566329 -0.00000000 -0.00000000 0.00000000 +Ce -0.53164759 4.88711100 0.65113266 -0.00000000 -0.00000000 0.00000000 +Ce 2.65823794 2.63152131 1.95339797 -0.00000000 -0.00000000 0.00000000 +Ce 0.53164759 -1.50372646 3.90679595 -0.00000000 -0.00000000 0.00000000 +N 1.39572199 3.00745292 0.00000000 0.00571852 0.00000000 0.00000000 +N 1.30691796 0.81465716 2.60453063 -0.00190617 0.00539147 -0.00000000 +N -2.94626275 4.85571403 2.00777911 -0.00190617 -0.00269574 0.00466915 +N 3.43350832 0.34453465 0.59675152 -0.00190617 -0.00269574 -0.00466915 +N -4.00955793 3.35198757 4.61230974 -0.00190617 -0.00269574 0.00466915 +N -1.88296757 1.84826111 3.20128215 -0.00190617 -0.00269574 -0.00466915 +N 4.58560753 3.00745292 0.00000000 0.00571852 0.00000000 0.00000000 +N 0.24362278 3.82211008 2.60453063 -0.00190617 0.00539147 -0.00000000 10 -Lattice="7.76022872 0.0 0.0 0.0 7.76022872 0.0 0.0 0.0 3.60465425" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-56.76190973 stress="-0.11256379863410376 0.012915994891791146 0.01341802123492826 0.012915994891791146 -0.1227697646666347 -0.020888858410185087 0.01341802123492826 -0.020888858410185087 -0.08949445887458053" free_energy=-56.76190973 dataset=MAD pbc="T T T" -Pb 4.15329373 3.92098166 3.58877160 -3.22841218 1.42839778 0.97968047 -Pb 0.03132665 7.68647108 0.15930110 0.77306501 1.82674246 0.69968769 -Pd 6.76042693 4.67275452 0.05558164 -0.03929402 1.06836490 1.12690914 -Pd 2.94946932 6.81915502 3.46495533 -1.28216493 -2.05304833 1.81835887 -Pd 1.23858884 3.11986811 3.50411979 -0.32595656 0.07138761 1.16122467 -Pd 4.75929698 0.86836059 3.55676696 -0.92165597 4.25612089 6.08757680 -Y 2.55740316 1.26674807 2.21558581 -1.58342634 1.24008864 -2.74255551 -Y 6.13104824 2.52649937 2.28094216 3.76384546 -0.19209512 -3.43061485 -Y 5.42863106 6.91770503 2.33119825 0.94272620 -6.40840309 -5.12704604 -Y 0.96052417 5.45640073 1.91510194 1.90127332 -1.23755574 -0.57322126 +Lattice="4.07209109 -0.0 0.0 -0.0 5.73889931 0.10114421 -2.03604555 -1.77633561 7.10186101" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-47.19302797 dataset=Alexandria index=177 pbc="T T T" +Cd 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 +Cd 2.03604554 1.21596162 4.33567962 0.00000000 0.00729064 -0.00074136 +Cd -0.00000000 2.74660208 2.86732560 -0.00000000 -0.00729064 0.00074136 +Pt 0.00000000 2.86944965 0.05057210 0.00000000 0.00000000 -0.00000000 +Pt 2.03604353 4.12120115 4.34324570 -0.00000000 -0.00317098 0.00000356 +Pt 0.00000201 -0.15863745 2.85975952 0.00000000 0.00317098 -0.00000356 +Pt 2.03604349 1.34908730 1.44137607 -0.00000000 -0.00426020 0.00268028 +Pt 0.00000205 2.61347640 5.76162915 0.00000000 0.00426020 -0.00268028 +Pt 2.03604758 4.22778910 1.50289837 0.00000000 -0.00364228 -0.00190110 +Pt -0.00000204 -0.26522540 5.70010685 -0.00000000 0.00364228 0.00190110 +16 +Lattice="7.12422919 0.01320769 0.0 -0.0122425 7.12423091 0.0 0.0 0.0 10.04610095" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-97.40016432 dataset=Alexandria index=178 pbc="T T T" +Dy 7.12212693 0.01530246 2.50613621 -0.00163413 0.00162831 0.00421412 +Dy 5.34385506 1.78723305 0.00000000 0.00348632 -0.00347388 -0.00000000 +Dy 7.12212693 0.01530246 7.53996474 -0.00163413 0.00162831 -0.00421412 +Y 3.56384166 0.00830326 2.50756567 0.00215478 0.00121627 0.00401033 +Y 3.55781850 3.56690066 2.50928948 0.00107993 -0.00107608 0.00051210 +Y 7.11641471 3.57359002 2.50756567 -0.00120856 -0.00215911 0.00401033 +Y 5.33666856 5.35579448 0.00000000 0.00347633 0.00476207 -0.00000000 +Y 1.77529073 1.78167143 0.00000000 -0.00474963 -0.00349332 -0.00000000 +Y 1.76863568 5.34970330 0.00000000 -0.00308789 0.00307688 -0.00000000 +Y 3.56384166 0.00830326 7.53853528 0.00215478 0.00121627 -0.00401033 +Y 3.55781850 3.56690066 7.53681147 0.00107993 -0.00107608 -0.00051210 +Y 7.11641471 3.57359002 7.53853528 -0.00120856 -0.00215911 -0.00401033 +Y 5.34427918 1.78681044 5.02305047 0.00165780 -0.00165188 -0.00000000 +Y 5.33803250 5.35715817 5.02305047 0.00142615 0.00207256 -0.00000000 +Y 1.77393192 1.78030262 5.02305047 -0.00206745 -0.00143355 -0.00000000 +Y 1.76773969 5.35059609 5.02305047 -0.00092566 0.00092236 -0.00000000 +3 +Lattice="4.07609203 0.00043805 0.00187285 2.03838049 3.53094444 0.00024432 2.03965173 -1.17039466 7.15124565" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-13.47682429 dataset=Alexandria index=179 pbc="T T T" +La 6.16808507 2.29078578 7.09685713 0.00000000 0.00000000 -0.00000000 +Br 2.08962790 2.28410622 1.86350709 0.00031437 0.00003494 -0.01111260 +Br 2.09242736 -0.06355111 5.17670351 -0.00031437 -0.00003494 0.01111260 7 -Lattice="5.40768438 1.97204131 0.00848886 -5.40768438 1.97204131 -0.00848886 -4.15201993 0.0 5.47102244" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-55.04710618 stress="-0.050627938266567425 -0.0465345002555164 0.013409322218965188 -0.0465345002555164 -0.1757294158426906 -0.013141674317708282 0.013409322218965188 -0.013141674317708282 -0.24717924212516384" free_energy=-55.04710618 dataset=MAD pbc="T T T" -C -3.86327980 3.81129956 5.46154284 -1.69377415 2.13276562 0.35521567 -Re -0.60861281 2.15664258 4.95483371 3.16496335 -2.01099509 -0.62483565 -Re -3.15539534 2.22465673 0.26536975 -4.74355614 -6.27305867 -5.64574654 -Si 2.70089910 1.53306562 1.78682080 1.76137301 9.13256117 0.44261234 -Si -6.51899939 1.81205311 3.21865962 1.13723120 0.70957130 4.58372253 -Y -3.48996217 2.47965876 3.65668686 -2.88136886 -5.07331436 4.59213201 -Y -0.59577589 1.73630625 1.72868117 3.25513158 1.38247002 -3.70310037 +Lattice="2.94777777 0.0 -0.0 0.0 6.81324829 -0.39466383 -1.47388889 -3.42851162 6.16606013" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-22.7579712 dataset=Alexandria index=180 pbc="T T T" +Al 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 +Al 0.00000001 0.47830807 2.69069260 -0.00000000 0.00245717 0.00529847 +Al 1.47388887 2.90642860 3.08070370 0.00000000 -0.00245717 -0.00529847 +Ag 0.00000001 2.51741679 0.86432951 -0.00000000 -0.00517593 0.00643084 +Ag 1.47389034 0.86731645 4.90707296 0.00000000 0.00517593 -0.00643084 +Ag -0.00000000 -1.74094885 4.46580812 0.00000000 0.00363617 -0.00220452 +Ag 1.47388888 5.12568552 1.30558818 -0.00000000 -0.00363617 0.00220452 +12 +Lattice="4.28080375 -0.0 -0.0 -2.14040187 6.61962324 -0.50580056 -0.0 -3.97744547 9.65480029" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-84.29997071 dataset=Alexandria index=181 pbc="T T T" +Hf -0.00000216 2.47592471 6.89123302 0.00000000 0.00759048 0.00361663 +Hf 2.14040404 0.16625306 2.25776671 -0.00000000 -0.00759048 -0.00361663 +Hf 2.14040402 4.47970707 2.02704904 0.00000000 0.00028176 0.00474287 +Hf -0.00000214 -1.83752930 7.12195069 -0.00000000 -0.00028176 -0.00474287 +Hf 2.14040402 -1.79466786 9.39774847 0.00000000 0.00473234 -0.00420091 +Hf 2.14040187 -1.98872274 4.82740015 0.00000000 0.00000000 0.00000000 +Hf -0.00000214 4.43684563 -0.24874874 -0.00000000 -0.00473234 0.00420091 +In -0.00000214 0.22335758 4.54460728 -0.00000000 -0.00356878 0.00098197 +In 2.14040402 2.41882019 4.60439245 0.00000000 0.00356878 -0.00098197 +In 0.00000214 2.36129213 2.01131297 0.00000000 0.00077268 0.00010727 +In 2.14039974 0.28088564 7.13768676 -0.00000000 -0.00077268 -0.00010727 +In 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +11 +Lattice="7.05825951 -0.0 0.14611308 3.52912976 6.49017718 0.07305654 2.56443294 -0.0 6.6463764" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-44.7040645 dataset=Alexandria index=182 pbc="T T T" +Sn 7.38128661 0.00000000 5.02559343 -0.00285240 0.00000000 -0.00625728 +Sn 5.77053560 6.49017718 1.83995259 0.00285240 -0.00000000 0.00625728 +Sn 7.01598862 4.51378804 5.21627132 -0.00106300 -0.00064778 -0.00278102 +Sn 9.66496328 4.51378804 1.72233124 0.00106300 -0.00064778 0.00278102 +Sn 6.13583359 1.97638914 1.64927470 0.00106300 0.00064778 0.00278102 +Sn 3.48685893 1.97638914 5.14321478 -0.00106300 0.00064778 -0.00278102 +Se 4.81134623 0.00000000 3.39624474 0.00000000 -0.00000000 0.00000000 +Se 3.52912623 1.97315885 0.07305647 0.00000000 0.00109674 0.00000000 +Se 9.62269598 4.51701833 6.79248955 -0.00000000 -0.00109674 -0.00000000 +Se 4.81134266 3.82820693 3.39624467 0.00000000 0.00301929 0.00000000 +Se 8.34047955 2.66197025 3.46930135 -0.00000000 -0.00301929 -0.00000000 6 -Lattice="4.1743905 0.0 0.0 0.0 4.1743905 0.0 0.0 0.0 7.2941549" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-25.53886432 stress="-0.12576331236152313 -0.011578080393369826 0.023417909344642465 -0.011578080393369826 -0.12500744916624365 0.022125147502339588 0.023417909344642465 0.022125147502339588 -0.09862234116304988" free_energy=-25.53886432 dataset=MAD pbc="T T T" -Br 2.24898210 0.22766946 5.18863932 -1.30109332 -1.22705072 -2.04414297 -Br 4.02644046 2.15310875 2.50531762 1.12576521 0.90222404 0.90579342 -F 3.99872150 0.29498230 0.12244742 1.80062905 -5.03217241 2.57559314 -F 2.14277183 2.06613032 7.29154491 -4.62304028 1.16536853 3.00333496 -Sr 2.27382206 0.25376157 1.49813663 -2.36232235 -1.34104290 1.08436431 -Sr 3.92815377 2.00056083 6.43818487 5.36006169 5.53267345 -5.52494286 -44 -Lattice="6.51786317 0.0 -0.03343763 0.0 20.69327157 0.0 -4.10638773 0.0 7.18620787" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-151.20678392 stress="-0.09925419231906946 0.04284418060333739 0.00803722888152632 0.04284418060333739 -0.10083440252631604 -0.0061483339427842445 0.00803722888152632 -0.0061483339427842445 -0.06477681240797195" free_energy=-151.20678392 dataset=MAD pbc="T T T" -As 0.39782508 2.45657401 1.41345429 -0.12501198 -3.05043705 6.02035730 -As -1.81261652 7.96670635 5.21169148 9.79600594 -0.92941307 -14.79482507 -As 1.80133935 18.50702226 6.17251848 30.16846784 -4.43616107 -33.18360984 -As 4.25331526 12.87816951 2.05499474 -8.49647966 5.82708295 -10.94382865 -Cl 2.93665044 2.23278248 4.71196559 -8.51898676 -2.07409470 -8.50359195 -Cl 5.20233008 8.32817021 0.90889545 -0.63284433 1.04285784 0.61081870 -Cl -0.71718981 18.59871269 2.43683351 2.54782001 0.38396863 2.79477287 -Cl -2.55736259 11.84787821 6.11003126 -0.79090778 2.16368488 -0.85640637 -Cl -0.74903945 0.82480835 5.48257977 -1.49323234 1.84882523 -0.07046778 -Cl 1.56372063 9.39557054 1.77651017 -1.15445039 -1.71392375 0.85037948 -Cl 2.80328294 19.42974020 1.67189379 -2.05850070 2.12808838 0.75140941 -Cl 0.49165800 10.84290741 4.99306251 1.28063371 2.14883249 0.18849272 -Cl -1.81363221 4.07826410 5.84212761 1.76973381 2.99812952 0.57127162 -Cl 0.28373648 6.43785495 2.00201396 3.47255667 -12.12336991 -1.51315215 -Cl 3.75593023 16.58853932 0.85822166 0.28044079 0.98030633 1.12237732 -Cl 1.70462866 14.34453674 4.57610636 -20.65624530 29.66282818 -0.48509693 -F -0.09330892 3.40459424 0.20149480 -1.83879547 4.88532313 -3.83820189 -F 4.27739587 6.92620685 3.85120176 -0.00368785 -0.83598194 -0.34611057 -F 2.37153528 17.16143668 6.75547401 4.65620568 -6.11863129 4.99124807 -F -1.69938003 13.92146570 3.18504063 2.44721601 3.67046479 3.82046582 -F 5.87358011 1.28691725 0.51835084 -0.70358842 -0.69403386 1.38322328 -F 3.78334628 9.32143255 4.62933895 -0.96298450 0.28762405 -1.87148619 -F -2.89803990 19.67986971 6.29314419 -2.76257312 -1.71005501 0.64290493 -F 4.74637249 11.61149587 2.58009312 12.02245940 -13.84126433 7.34209249 -F 1.68235292 3.50342861 1.95710936 0.04756812 1.26057196 -0.05955619 -F -0.58946900 6.71589865 6.05030502 -1.18950467 0.30386358 -1.70110346 -F 0.70569950 17.43018827 5.41991319 -2.72037223 -2.11188412 -2.77169758 -F 3.10701096 14.05944181 1.53641254 -1.16756881 1.23095831 -0.68352411 -F 0.92868630 1.43996696 2.70560129 -0.16499841 -1.48561710 0.35614721 -F -1.07648933 8.99017321 6.07013914 5.90790545 6.74343143 6.59077225 -F 1.33841019 19.72080907 4.71045404 0.66051566 -0.56987025 1.38266513 -F 3.55107049 11.50322184 0.99137347 -1.55131797 0.99210391 -2.62083548 -F -0.89440938 3.21738510 2.82115448 1.64984415 -0.99795811 -2.62549952 -F -2.86808390 7.62692572 6.13256579 -14.07829570 -5.91367908 12.11862663 -F 2.89937855 17.49530317 4.40598952 0.12521700 0.84667016 0.35523149 -F 5.33047120 13.29664292 0.67497516 -0.04357863 0.16981591 1.13022860 -O 1.71686864 1.67690058 0.26153270 -1.32135800 1.54549417 -0.72731858 -O -0.33775984 8.72987917 3.75318237 -0.99092996 -1.56251278 2.11303895 -O 0.81430144 18.87626554 6.96019335 -30.42199184 13.62131576 29.14142645 -O 2.84608025 11.98626447 3.06741241 -3.17900116 5.52848052 4.45607252 -P -2.52041509 2.37414836 6.03750545 10.77106230 -4.11387873 7.50855744 -P -0.02473061 8.01574133 2.50903570 -0.80919429 13.30571411 -2.28883387 -P 4.30580918 18.45037401 1.38335942 -0.51809310 -3.31274385 -5.28073932 -P 2.57702644 13.14611717 4.60394096 20.75084084 -35.98092622 -1.07669517 -28 -Lattice="0.0 6.17782151 6.17782151 6.17782151 0.0 6.17782151 6.17782151 6.17782151 0.0" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-257.35549276 stress="-0.14605129955220478 -0.005452188720391046 -0.010501710505299118 -0.005452188720391046 -0.145464366009553 0.004685370652988123 -0.010501710505299118 0.004685370652988123 -0.13742453921844172" free_energy=-257.35549276 dataset=MAD pbc="T T T" -C 1.57644550 4.64376662 4.51577142 0.45777998 1.27576169 1.13285305 -C 4.80663228 1.67433203 4.67948499 -2.15672515 -0.74739562 -1.13684099 -C 4.69091656 4.80447474 1.68356565 0.54329435 -0.96733260 -2.57789299 -C 1.52778780 1.53314620 1.74407549 -5.47291145 1.26707038 -12.82391363 -Os 5.04491499 7.05615495 7.31714684 2.10939692 6.63248508 -2.69454222 -Os 7.37397625 5.46137541 7.36100104 -0.33318294 -1.32379814 -1.50310488 -Os 7.12048053 7.38922509 5.18702219 -0.90428341 -1.85647836 0.20642189 -Os 5.20103824 5.14678190 5.03505896 -0.11172589 0.75585796 0.70731435 -Os 10.39090390 8.21110980 7.92860445 0.43543941 1.82151454 2.88314222 -Os 8.54757775 10.49802306 8.13994871 -2.97794982 -0.54336101 -0.09861938 -Os 8.27662727 8.40517649 10.28086157 -2.66222796 -1.71591510 -0.58666455 -Os 10.57210749 10.59552298 10.25887551 -0.65435885 -0.68259401 1.70917670 -Zr 7.73982091 4.50119176 4.45473702 -0.07722298 4.70494806 2.17606156 -Zr 4.34665665 7.99582718 4.54184165 6.90941013 -1.28102328 -0.95102760 -Zr 4.66966954 4.91230070 7.77818438 1.36518510 -5.10454926 -0.66178856 -Zr 7.85044809 7.97867322 7.70773071 -1.86800134 -0.80530091 0.13761852 -Zr 6.35092246 6.48693363 9.98387454 -1.36215093 -2.20968274 0.01106216 -Zr 6.47923328 6.20354281 2.19724069 -4.92006210 -3.61492457 1.43766633 -Zr 6.21014183 10.04844384 6.11976370 0.23505617 0.95372172 -0.61504284 -Zr 5.97031071 2.49800250 6.13555088 2.48426559 1.18562483 0.57371704 -Zr 10.18765091 6.20817049 6.32397789 -1.21223776 -0.52596853 -2.94624146 -Zr 2.24108747 6.66575858 6.07661452 -0.50313091 -7.12253572 -0.57113148 -Zr 2.96845868 2.97530093 5.42701066 1.50827128 2.92109094 0.09293606 -Zr 3.09864175 2.65983022 0.77107787 1.27296408 8.18499226 -1.39635573 -Zr 3.21602919 5.59712816 2.99605031 -1.68457950 -0.68136661 1.50300052 -Zr 2.71543574 1.27256822 3.00045127 13.89589461 -9.86180645 10.72765236 -Zr 5.00914010 3.16172738 2.93770876 2.97184564 -0.69107475 2.19706835 -Zr 1.04863281 2.89226161 3.07136494 -7.28805227 10.03204021 3.06747519 -28 -Lattice="5.06093026 2.92192945 8.4571055 -5.06093026 2.92192945 8.4571055 0.0 -5.84385889 8.4571055" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-153.4359769 stress="-0.14519934294375145 -0.001449698197967863 -0.011489492238882132 -0.001449698197967863 -0.17216831017810344 -0.0021411985392016525 -0.011489492238882132 -0.0021411985392016525 -0.18698806047388805" free_energy=-153.4359769 dataset=MAD pbc="T T T" -Mo -3.53142725 3.09574370 9.90863344 -5.73200587 -3.53216877 -8.86200703 -Mo 0.32866921 4.69918448 15.80420956 17.40854295 -0.25880562 -1.57057289 -Mo -4.35230002 -1.45461753 16.17542676 10.14181139 -3.57964997 -2.53947059 -Mo 3.66976221 -2.85920082 16.00027106 -10.05934146 4.86695702 -6.60773722 -Mo -0.80644684 -4.64108599 9.64201491 -0.71644724 3.84401197 2.85061967 -Mo 3.98629810 1.59192946 9.38925917 4.00398185 -1.07448231 12.91456250 -Mo 1.07284510 -4.38796363 11.89740790 -6.31255435 -10.02988170 -3.72012094 -Mo -3.32165498 -2.91515433 13.34607159 -1.55912662 0.79762110 -1.13307018 -Mo 4.41527515 -1.52943683 13.38822409 0.02163295 2.33371203 4.84530822 -Mo -0.58744136 -1.08305221 21.74677056 -10.82587466 -14.69365642 20.20760472 -Mo 3.47449153 2.92138957 11.78528740 2.61821233 1.25874418 0.16966432 -Mo -4.51880159 1.15446140 11.90877907 1.99172783 3.36719116 0.91071141 -Rb 0.14103330 0.51011655 9.45991507 -0.82312315 -1.65350814 -0.24992672 -Rb -0.21946603 0.31593088 15.44021278 0.59475500 -0.38594486 0.10959442 -Te -0.03645039 0.04083797 5.52960562 0.76596089 -0.42133740 0.66929065 -Te -0.09142555 -0.05643802 20.14044816 6.65746932 10.00153981 -28.90106449 -Te 1.96201967 -3.13438431 9.79653773 0.58317548 2.85321955 -1.86900749 -Te -1.65535341 -2.91939002 14.96628496 3.69384846 -0.32925039 5.76936578 -Te 3.91346114 -0.31239975 15.55742809 -7.93397649 7.86464916 0.07333957 -Te -1.46100757 3.31707214 15.95427946 -9.10527994 -10.21408722 -6.66261183 -Te 1.81085176 2.95981893 9.61731339 -1.81613694 2.31234874 0.09915739 -Te -3.44092097 0.37012259 9.71416780 -0.06810044 -1.40003169 -1.83204371 -Te 1.66977580 -2.73085670 13.10699336 4.72827840 10.68587267 9.18615476 -Te -1.24837106 -2.89745817 11.66371600 -0.18050455 0.48983686 -1.08956498 -Te 3.33627328 0.29248692 12.02067858 -4.32591729 -0.46537693 -2.20271060 -Te -1.85463235 2.81580112 11.36828605 7.69120672 -1.89715749 7.02131430 -Te 1.59011134 3.33246898 13.38051772 -1.54778914 -3.35631597 2.09660660 -Te -3.19319931 -0.37799727 13.69442484 0.10557455 2.61595062 0.31661437 +Lattice="5.1342772 0.0 -0.0 -2.5671386 6.75573234 -0.40220496 -0.0 -3.55482692 6.37186114" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-23.06907968 dataset=Alexandria index=183 pbc="T T T" +Ba 2.56713860 3.02341225 5.63813877 0.00000000 0.00032881 0.00056898 +Bi 0.00000000 2.39893567 2.89683452 0.00000000 -0.00039939 -0.00204204 +Bi 2.56713860 0.44625960 2.40976649 -0.00000000 0.00017009 0.00146339 +Bi 2.56713860 -1.06980735 5.13050516 -0.00000000 -0.00185696 0.00206544 +Bi 2.56713863 4.80017751 2.45183609 0.00000000 0.00026832 0.00017592 +Bi 0.00000000 3.91508879 0.17572763 0.00000000 0.00148914 -0.00223169 +9 +Lattice="3.76125785 -0.0 0.0 1.88062893 8.4202273 0.0 1.88062892 -0.0 8.4202273" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-29.13204705 dataset=Alexandria index=184 pbc="T T T" +In 1.88062892 2.85796753 5.56225977 -0.00000000 -0.01162828 0.01162828 +In 1.88062893 5.56225977 2.85796753 0.00000000 0.01162828 -0.01162828 +In 3.76125785 5.56225977 5.56225977 0.00000000 0.01162828 0.01162828 +In 3.76125785 2.85796753 2.85796753 -0.00000000 -0.01162828 -0.01162828 +Pb 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 +Pb 1.88062706 0.00000000 2.80699973 0.00000000 0.00000000 -0.02220088 +Pb 3.76125971 0.00000000 5.61322757 -0.00000000 -0.00000000 0.02220088 +Pb 1.88063083 2.80699973 0.00000000 -0.00000000 -0.02220088 -0.00000000 +Pb 3.76125595 5.61322757 0.00000000 0.00000000 0.02220088 0.00000000 +18 +Lattice="5.09263127 0.0 0.0 2.54631564 4.41034805 0.0 2.54631564 1.47011602 13.52370388" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-36.94059355 dataset=Alexandria index=185 pbc="T T T" +Li 5.09263127 2.94023203 6.76185194 -0.00000000 0.00000000 -0.00000000 +Li 2.54631309 1.47011455 2.39002877 -0.00000000 -0.00000000 -0.00802574 +Li 7.63894946 4.41034952 11.13367511 0.00000000 0.00000000 0.00802574 +Li 5.09263382 2.94023351 11.05325695 0.00000000 0.00000000 0.00252410 +Li 5.09262873 2.94023056 2.47044693 -0.00000000 -0.00000000 -0.00252410 +Li 2.54631564 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 +Li 1.27315782 2.20517402 0.00000000 -0.00000000 0.00000000 -0.00000000 +Li 3.81947345 2.20517402 0.00000000 -0.00000000 0.00000000 -0.00000000 +Li 6.41098729 3.70138230 8.73521174 0.00027515 0.00015886 0.00472300 +Li 5.09263382 1.41792711 8.73521174 0.00000000 -0.00031771 0.00472300 +Li 3.77427526 3.70138230 8.73521174 -0.00027515 0.00015886 0.00472300 +Li 3.77427781 2.17907736 4.78849214 -0.00027515 -0.00015886 -0.00472300 +Li 5.09263382 4.46253696 4.78849214 -0.00000000 0.00031771 -0.00472300 +Li 6.41098474 2.17907736 4.78849214 0.00027515 -0.00015886 -0.00472300 +Ag 2.54631564 1.47011602 10.27776300 0.00000000 0.00000000 0.00087477 +Ag 7.63894691 4.41034805 3.24594088 -0.00000000 -0.00000000 -0.00087477 +Ag 2.54631312 1.47011456 7.27714833 0.00000000 0.00000000 0.00245762 +Ag 7.63894943 4.41034951 6.24655555 -0.00000000 -0.00000000 -0.00245762 +14 +Lattice="7.83725973 0.02540448 0.0180029 3.90658464 6.79425256 0.01800289 3.90658483 2.26855773 6.40436225" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-77.09249201 dataset=Alexandria index=186 pbc="T T T" +Sn 7.69199288 2.36542747 1.67625659 -0.00323189 -0.00468836 -0.00332241 +Sn 9.78348441 5.68127085 1.79886675 0.00567383 0.00329479 -0.00064513 +Sn 11.59706022 6.73442067 4.77235065 -0.00075101 -0.00043611 -0.00030905 +Sn 5.86694479 3.40694392 4.64150129 -0.00567383 -0.00329479 0.00064513 +Sn 9.78348449 3.57994961 4.76411145 0.00567383 0.00048320 0.00332241 +Sn 4.05336898 2.35379410 1.66801739 0.00075101 0.00043611 0.00030905 +Sn 7.95843632 6.72278730 4.76411145 0.00323189 0.00468836 0.00332241 +Sn 5.86694471 5.50826516 1.67625659 -0.00567383 -0.00048320 -0.00332241 +Rh 5.87192228 1.14698111 3.21118258 -0.00000000 -0.00000000 -0.00000000 +Rh 3.90658474 4.53140514 3.21118257 -0.00000000 -0.00000000 -0.00000000 +Rh 5.87192219 3.40982852 0.01800289 -0.00000000 -0.00000000 -0.00000000 +Rh 7.82521460 4.54410739 3.22018402 -0.00000000 -0.00000000 -0.00000000 +Rh 13.69022860 7.94992044 5.63371998 -0.00022274 -0.00012934 -0.00009166 +Rh 1.96020060 1.13829433 0.80664806 0.00022274 0.00012934 0.00009166 +15 +Lattice="6.81842722 0.0 0.0 3.40921361 5.90493119 2.4e-07 3.40921361 1.96830985 5.3603636" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-117.28352793 dataset=Alexandria index=187 pbc="T T T" +Al 6.81842722 3.93662030 4.84567589 -0.00000000 -0.00000022 2.11002677 +Al 6.81842722 3.93662074 0.51468795 0.00000000 0.00000022 -2.11002677 +V 6.81842722 3.93662052 2.68018192 -0.00000000 0.00000000 0.00000000 +V 6.81842722 6.30469651 1.32389555 -0.00000000 -0.34409631 1.28503569 +V 4.76761341 2.75258279 1.32389540 0.29799603 0.17204796 1.28503571 +V 8.86924103 2.75258279 1.32389540 -0.29799603 0.17204796 1.28503571 +V 4.76761341 5.12065825 4.03646844 0.29799603 -0.17204796 -1.28503571 +V 6.81842722 1.56854453 4.03646829 0.00000000 0.34409631 -1.28503569 +V 8.86924103 5.12065825 4.03646844 -0.29799603 -0.17204796 -1.28503571 +V 6.81842725 6.32206488 4.20685997 0.00000000 1.42326505 0.08572574 +V 4.75257169 2.74389808 4.20685982 -1.23258370 -0.71163254 0.08572565 +V 8.88428275 2.74389808 4.20685982 1.23258370 -0.71163254 0.08572565 +V 4.75257169 5.12934296 1.15350402 -1.23258370 0.71163254 -0.08572565 +V 6.81842719 1.55117616 1.15350387 -0.00000000 -1.42326505 -0.08572574 +V 8.88428275 5.12934296 1.15350402 1.23258370 0.71163254 -0.08572565 4 -Lattice="3.55010418 0.0 0.0 0.0 3.55010418 0.0 0.0 0.0 3.55010418" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-32.67296256 stress="-0.2773272508358899 0.10318608023842661 -0.03638091522075467 0.10318608023842661 -0.22355183660160924 -0.08026823250347108 -0.03638091522075467 -0.08026823250347108 -0.28675430530910917" free_energy=-32.67296256 dataset=MAD pbc="T T T" -Mn 0.30280312 1.63476916 1.65464132 -2.96898643 5.86508137 1.44206892 -Mn 1.74292106 0.26686701 1.72068359 2.18340929 -3.70065176 -0.62400804 -Mn 1.78723757 1.74185752 3.31325933 -0.43268560 3.62246184 1.25741960 -Rh 3.47919727 0.25595254 3.54492674 1.21826274 -5.78689146 -2.07548048 -44 -Lattice="0.02854595 7.29169925 -0.03047763 7.29932338 0.0169865 -0.01723236 -2.20303267 -0.57811396 -13.28143094" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-268.85351365 stress="-0.19735842838732304 0.00563728597880187 0.045991822351774514 0.00563728597880187 -0.16261200452413943 -0.04356005930554145 0.045991822351774514 -0.04356005930554145 -0.2180773905286036" free_energy=-268.85351365 dataset=MAD pbc="T T T" -Ba 0.30702073 0.42079252 -2.12041101 0.76365994 1.88396708 -0.07365772 -Ba 4.61782888 6.31947297 -11.49091858 -1.37485262 -7.19895960 -1.62059734 -Ba -0.49610177 1.66809833 -11.15903125 3.82539980 0.70089253 2.13430578 -Ba 4.47579502 5.63245371 -2.28067965 2.44742528 -1.50753237 7.09174764 -Ba 1.13578394 4.26665852 -4.79165205 1.42920640 -2.24231380 1.98664576 -Ba 3.09506311 2.60701119 -8.41800547 3.27534631 1.07198340 -3.18151056 -Ba 4.39169072 0.94650032 -5.01059833 -0.78006598 2.45956083 1.40874043 -Ba 0.90796716 5.95049749 -8.56288890 -1.76888842 -0.17794146 -3.08901240 -O -0.66687775 6.71531007 -4.33946086 0.86612586 -0.26292051 -1.27979196 -O 5.24354730 -0.39023248 -9.42845498 2.39366855 2.65253788 1.96074645 -O -1.16538893 2.51244911 -8.84959154 -0.90967080 1.18584256 -0.04679691 -O 5.94171070 3.84257202 -4.69106755 9.83337079 -8.97557141 6.28372717 -O 7.08052650 5.92865097 -0.70644275 3.03101331 -1.87264435 -0.43538155 -O -2.08216604 0.86009881 -12.70757838 12.40015698 -7.17762343 -6.80778539 -O -0.36793249 1.30991009 -6.54510587 -4.40463691 -5.98443014 7.81513508 -O 5.96111219 5.40274412 -7.19379536 -2.44436397 1.82871300 0.91900018 -O 0.65495408 3.82921409 -1.91438852 -8.07028137 -13.62390665 -9.94273558 -O 4.73933328 3.19080430 -11.18051148 -1.08701895 -3.16953231 -2.54994212 -O 0.91872131 3.33522987 -7.36462871 14.64705268 19.89877273 6.56872730 -O 3.91325936 3.49680409 -6.38553008 0.51706483 1.73374273 2.93606500 -O 1.58385791 1.48410350 -4.41633419 -1.61063377 -3.14533858 -2.20113214 -O 3.48475916 5.41823023 -8.94209333 -9.51869669 -10.54567464 -6.86997835 -O 1.27367871 1.19297905 -8.60017516 -3.19339277 -0.02122268 0.42251917 -O 4.29981713 5.16919958 -4.37757231 -25.12532446 15.45809236 27.23836979 -O 2.12312687 5.48965348 -2.32076847 -0.48609625 2.30759120 -0.33042135 -O 2.66360599 1.20542584 -11.31490531 1.47131329 -2.30203854 0.71117575 -O 2.91833311 1.31388773 -0.21428813 -27.85575328 -7.30220220 20.74699379 -O 2.75449236 5.61055267 -12.91354650 -4.40721857 -1.45765198 1.55966365 -O 3.61587259 2.75706259 -2.62961603 -0.97392231 -1.34186070 1.25768255 -O 1.63167431 3.71994513 -10.83444678 2.06388037 -3.77244275 5.97858056 -O 3.49732849 0.47160161 -7.24035672 0.32651224 -2.50194787 -0.59808448 -O 1.19437708 6.39824799 -6.20510474 14.43497340 -18.14153979 -10.40318773 -O 4.75981864 3.11671362 -0.23793712 2.62093235 -2.71697278 0.21983050 -O 0.04727452 3.76912556 -12.92755313 -0.24472478 -3.24467138 0.77115133 -O 4.88886816 0.81320192 -2.01750226 10.11695041 -10.20194549 -9.66408005 -O 0.21806415 6.18701015 -11.27192569 0.58421437 -2.44777446 0.18330418 -V 0.44669067 0.09959327 -5.55605148 -12.46616154 21.59581852 16.36787872 -V 4.26616164 6.42741181 -8.24664127 11.69918261 8.98999258 10.60924323 -V 0.03685388 2.30245040 -7.69142032 -11.39355737 -14.84646336 -15.61588486 -V 4.99233116 4.73402654 -5.38370111 14.52739699 -9.81729166 -42.57546177 -V 1.24881730 4.73674017 -0.99351994 1.67114620 13.73152810 6.30678312 -V 3.97795675 1.57892358 -12.33995138 -18.16101216 18.37634447 4.36205654 -V 3.94150890 1.47505372 -1.05769902 18.72848088 21.51113332 -13.86927530 -V 1.03121065 4.65850600 -11.88658565 2.60179915 10.61390162 -4.68535611 -48 -Lattice="16.24138236 0.0 0.0 0.0 5.35486977 0.0 0.0 0.0 8.23270283" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-265.49920399 stress="-0.14151310447707666 0.01830266473702373 -0.00721246369468931 0.01830266473702373 -0.14442930966902798 0.008419356695683474 -0.00721246369468931 0.008419356695683474 -0.18086674154894772" free_energy=-265.49920399 dataset=MAD pbc="T T T" -Cr 1.96721096 3.63195306 0.35489618 -10.09581453 40.36308515 -23.42325047 -Cr 9.80780635 4.06474847 3.64713239 2.99079541 -0.13252360 0.35396099 -Cr 14.75660071 1.12529311 7.91166183 -33.36859051 -2.72370365 -14.61627357 -Cr 6.38849513 1.31984993 4.37786059 -0.49228509 2.75083295 -1.59379249 -Cr 6.55911377 4.03444815 0.84224765 11.96892019 0.32638472 16.00277301 -Cr 15.02205944 3.72084438 2.98438705 -1.94544343 3.50324042 -7.36566360 -Cr 9.44356623 1.16275557 7.14255977 2.26422286 0.83170157 -4.40167902 -Cr 1.24552189 1.49405145 5.07890652 19.83132763 -31.94736318 -8.63266935 -Cs 3.43070812 3.70665488 3.99032141 0.45622814 1.14801314 0.33713176 -Cs 12.26006506 3.96028861 7.90727183 -0.94242555 0.07348804 -0.08710083 -Cs 12.20312359 1.60472911 3.93461549 1.45435512 -0.94466559 -0.26801035 -Cs 4.58946173 1.41527211 0.57392724 0.33155852 -0.93157714 -1.03263138 -Fe 7.59140499 4.12279413 6.07512316 -3.88187703 -8.15055152 -2.68059798 -Fe 15.72738272 3.73363631 6.26501259 -3.25060324 1.29381896 2.03438818 -Fe 8.96739797 1.32394287 2.08037840 -10.87743924 -3.56146133 -4.36166965 -Fe 0.62678223 1.39921344 1.61547677 5.50454493 -3.50414912 7.62193028 -O 3.03074021 4.30727587 7.62558562 3.01878743 -1.15093143 -1.38879946 -O 11.19622447 4.00949258 4.71327753 -2.75541804 0.50218507 -1.52965201 -O 13.41336270 1.47229397 0.97589521 2.77698129 -1.47270679 -3.26385025 -O 5.13140336 1.70444905 3.17457072 2.11229811 -2.32969156 2.38881542 -O 6.13887109 2.94323156 5.16525563 0.96617596 -2.77517130 -0.05408733 -O 6.45946234 0.00448604 5.53860245 -3.77193041 4.08098460 -2.58552052 -O 14.42295935 2.72171634 6.84555415 -0.06638219 -3.39355650 1.18751989 -O 14.73746982 5.12093720 6.50073472 -3.62654162 4.41763141 3.30649785 -O 10.00270570 0.18523078 2.61906465 4.31678521 -6.64169754 1.94786822 -O 9.88078197 2.40294271 2.61624017 6.01422810 10.47874687 4.75947163 -O 1.82842364 5.20162620 1.53813686 1.41097099 -2.05713951 -1.70280121 -O 2.13207415 2.61479255 1.11749160 6.45368545 -33.14402744 23.95807536 -O 6.59460542 4.15087662 7.65671569 -3.60379900 0.05851541 -15.03847073 -O 14.76788035 3.95923001 4.48116479 -1.97038788 -0.40523767 2.72985217 -O 9.58082442 1.48353004 0.45058595 2.43653894 0.14318630 0.09938796 -O 1.80986803 1.29356556 3.56573047 0.47108982 0.82776127 -1.39601838 -O 0.43419078 4.06146416 7.76836785 2.13360263 -2.22472542 3.28705652 -O 8.32611901 4.15951263 4.57076475 2.61707268 -0.93717951 -3.84389574 -O 15.91627471 1.27164914 0.29170409 24.81926583 3.34752070 7.96352980 -O 7.98258453 1.00342982 3.50452024 -4.25168447 1.52486556 4.48816955 -O 7.48188139 0.12915453 1.55755139 -1.17199535 -1.89386089 -2.06196542 -O 7.46168280 2.72678451 1.33078554 -0.05953130 0.04559206 -0.36130530 -O 16.09717707 5.04558738 2.42178628 -2.80341298 -2.52605466 1.19906388 -O 15.97770092 2.25641478 2.86703308 -2.22420636 1.96719345 0.90061329 -O 8.44941156 2.36033637 6.72693053 -0.34635349 1.37041216 -1.12626483 -O 8.25952739 5.25123644 6.94097183 7.20711407 5.83756372 4.76687828 -O 0.50647971 2.48046548 5.52720213 -16.89662283 22.98050624 9.58948125 -O 0.33745256 4.85376957 5.48613782 6.15134075 5.42812501 -4.03797979 -O 5.33893250 4.03444842 1.69795519 -9.02058488 0.27370825 3.90040190 -O 13.38421380 3.97927741 2.17183426 4.45226639 -0.94861796 2.24101400 -O 11.01843347 1.38137268 6.38971565 -3.51043697 -1.08409064 1.81958212 -O 2.58686063 1.18413927 6.00820380 -1.22639008 1.30562092 -0.02951366 -56 -Lattice="13.50903808 0.0 0.09265799 0.0 4.64156278 0.0 -7.04607016 0.0 13.46087581" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-268.48667364 stress="-0.1033520441943026 -0.02689771330484265 -0.021546677932900223 -0.02689771330484265 -0.12071700748786761 -0.04752734210537796 -0.021546677932900223 -0.04752734210537796 -0.0815168545180659" free_energy=-268.48667364 dataset=MAD pbc="T T T" -Bi 9.69928991 0.63093946 2.22181771 2.88508805 0.38862859 1.97668565 -Bi 6.09322113 1.55979615 9.27791515 5.16358588 -1.43429545 0.45969375 -Bi 0.08663767 3.18345204 3.95234877 -0.61217160 -3.63090626 1.42291059 -Bi -3.59765653 4.15894696 10.63174140 -2.53820933 -1.49270374 8.15648994 -Bi 6.11233106 1.65025914 4.65297322 6.59267772 -0.85486775 -3.26173004 -Bi 2.90799785 0.71737493 11.21474037 0.46654646 -0.12560982 0.80870350 -Bi 3.60162569 3.80975565 2.31960939 1.42831344 -0.39322911 -2.80918441 -Bi 0.18982189 2.72859346 8.67650057 -0.09533423 3.63585685 2.53316663 -O 11.23540312 2.51598644 4.03937626 12.66834456 0.20136614 -8.43177839 -O 7.82717210 0.31733348 10.83720914 -2.37896445 -0.81876637 1.50178522 -O 12.18101845 4.45098239 2.53422990 1.71027938 0.20880083 -1.39192023 -O -4.87807528 2.39171607 9.56108397 1.83674116 -0.08763137 -1.14502405 -O 9.88373128 4.45020363 5.01702365 -0.57371987 -0.80991921 -0.06607869 -O 6.32510404 2.37835260 11.68566922 -0.00081757 -10.48034069 -3.39974041 -O -0.23251426 2.08157191 2.12200568 1.07235173 -2.02247675 -3.83445656 -O -3.48765512 0.23986831 8.84967131 0.98351274 0.70157428 -3.88335861 -O 11.11915652 1.31870614 0.12145012 0.46425188 0.29599851 0.21618672 -O 7.33283826 1.35888573 6.98080196 0.78013674 -1.84124783 -0.02722504 -O -1.10883991 3.50902680 6.62596741 -0.61459640 -1.45574057 0.95439105 -O -4.77472085 3.64162929 13.27273489 0.07697495 0.63636831 0.50635664 -O 8.91216030 2.20240775 3.88296198 -11.16581519 -2.18631438 -9.54875410 -O 5.10890782 0.21905136 10.89769511 0.06951158 -1.18077852 0.40228232 -O 1.50949624 4.61622611 3.02891927 -1.73692571 0.63427771 -2.97247816 -O -2.52420497 2.77911469 9.18913733 30.46327640 27.55563629 21.41127462 -O 6.60739822 3.89997477 5.17364022 1.97094748 -0.78999871 2.82693948 -O 3.27653733 3.26532823 12.20908748 0.45755512 0.46147874 1.56194636 -O 3.46119632 1.56942155 1.26565206 -0.21678134 0.31437302 0.02076531 -O -0.26177149 0.84346344 8.03507293 0.39529554 -2.37569122 0.62433229 -O 7.37348945 0.52390484 2.40628364 2.19619102 13.17365448 7.75963680 -O 3.96145942 1.98834547 9.10113357 -1.11866664 -2.64424494 1.96345193 -O 2.38141181 2.44368069 4.27947111 -0.94440886 3.27147504 -2.07142158 -O -1.33528629 4.23608458 11.02494696 3.04408667 1.16981559 0.97046636 -O 4.57247194 2.18585849 5.68030533 -1.62048770 3.72005367 4.34916839 -O 0.98570679 4.62452801 12.61332541 7.28499063 -4.42136409 3.11433183 -O 5.44024267 4.60341340 0.94839139 2.72125637 -0.95476853 -0.39860075 -O 1.78897379 2.37593699 7.28055001 3.07162168 0.85703792 1.14501806 -O 4.05208219 0.53225306 3.87761485 1.17550287 1.31104303 1.68729176 -O 0.63296550 1.82834764 10.63709419 0.45507949 -1.58024142 0.93373558 -O 5.76644944 3.01202209 2.80195805 1.81217252 -0.01349908 0.07586026 -O 2.12862568 4.12686880 9.38432668 1.87518203 -1.22114833 -0.79214588 -O 0.13030779 0.27460261 4.83681520 -1.17217477 5.78032001 4.44942251 -O -3.38820509 1.75732570 12.06724655 3.86745750 -0.41280925 -3.82882245 -O 9.87919395 2.74129533 1.63851541 -0.33554614 2.01990736 -0.49276574 -O 6.39994969 4.04017025 8.69879167 0.81796715 -0.62826139 -2.38899020 -Se 6.29825337 3.78281374 12.11766761 1.66767831 14.13144427 0.55099343 -Se 10.02636539 2.38112714 4.82500528 -2.06686366 2.78122905 19.10451322 -Se -3.29664562 1.94025048 8.62617396 -32.26617746 -27.14836100 -24.73957412 -Se 0.23989802 0.48369842 1.54049934 -1.60512226 1.24724510 3.42902412 -Se 3.21367358 1.42676386 5.17337126 -3.55601072 -5.98964076 1.32484453 -Se -0.24170970 0.67092054 12.02801305 -10.21957193 5.20848075 -4.55415890 -Se 7.28048391 3.92065145 1.66436743 -9.93225340 -13.82475528 -7.61431537 -Se 3.30425910 3.18817562 8.26628801 -4.30783248 3.97896419 -3.07368075 -Se -1.19244567 0.52600807 6.69119135 -0.43968427 -0.91824581 -5.13084890 -Se -4.42872756 1.95095077 13.22935088 -4.34414088 -1.57982459 3.51712842 -Se 11.12070582 3.13363832 0.43547707 -1.19326874 -3.44577903 -2.51264613 -Se 7.91123682 4.01938194 6.97102167 -4.41903142 3.07843150 -1.38909784 -36 -Lattice="-2.73038393 -0.99353725 -10.89203443 -1.55011143 -8.37496783 0.02553085 -6.51550217 0.00916145 0.01852262" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-174.31094044 stress="-0.12355648879781733 0.025448356292729648 -0.016957505026152484 0.025448356292729648 -0.11874993362779197 0.012909241853543344 -0.016957505026152484 0.012909241853543344 -0.14003091784473506" free_energy=-174.31094044 dataset=MAD pbc="T T T" -Cs -9.19359313 -4.16631130 -9.42542472 -3.38380069 0.07508832 -1.07904543 -Cs -1.29267678 -5.19165099 -1.26969333 1.02503194 0.07135842 -0.29667932 -Cs -2.18543396 -0.87476146 -7.16141811 -2.51224584 -6.41942777 0.31622704 -Cs -8.34962442 -7.74989372 -3.85334821 0.73244677 1.65114622 0.24886360 -Na -3.52712027 -4.07425703 -4.43454347 1.78019832 0.95956467 0.40420655 -Na -7.78042720 -5.04908455 -6.26819612 0.18837907 -0.52628549 -0.14879556 -Na -2.01040326 -1.52501792 -1.85266482 -0.22326242 0.59403198 3.76197230 -Na -8.65240170 -7.81061904 -8.96640416 1.13849708 -1.01799218 -1.99450058 -Na -3.12404038 -0.75271754 -4.01694960 -6.64741320 5.97567847 -1.77331175 -Na -7.06088974 -8.23252189 -6.75260228 5.72349133 -2.52400110 0.40025828 -Na -5.39318276 -3.33079319 -6.26642719 -0.32391375 0.99572745 -0.91453280 -Na -5.11314416 -5.45053229 -4.26235273 -1.68617057 -2.51810850 -0.13910142 -Na -4.68638137 -3.42423466 -1.30964405 2.15634533 -1.62322165 0.56846718 -Na -6.04014404 -5.60559859 -9.68942323 0.15613102 -1.00065213 0.01171228 -Na -4.98753879 -0.63140636 -0.88917925 -0.04323758 0.07749981 -3.76288257 -Na -4.96426961 -8.46274239 -9.79226836 -0.75082782 -1.52950369 -0.57499985 -O -1.88061409 -1.89739978 -3.79390224 -18.72464375 9.18113206 0.04398155 -O -8.73864340 -7.68666912 -6.75398470 -3.03533835 6.65201422 -0.98412912 -O -2.92984772 -7.87092437 -1.03954079 5.80338999 -4.46308756 1.83300403 -O -7.92173755 -1.50765118 -9.96445452 -1.11449705 -1.33968360 4.45136928 -O -3.49425304 -5.13046589 -6.37610492 1.14372526 13.28088296 5.73418992 -O -7.09886148 -4.59598063 -4.32949012 -0.82936845 1.85745860 -0.14476330 -O -3.57415243 -5.52572689 -2.85523599 0.34153394 0.12201174 1.46685841 -O -6.91667877 -3.78981378 -8.19207994 -5.72429099 -24.01299145 35.18381997 -O -5.61535917 -3.76409328 -10.86843466 -1.30964238 -0.57929791 0.72931082 -O -4.74350928 -5.89724312 0.01583725 0.16081623 0.72075361 0.66573907 -O -5.46802555 -1.72178692 -8.59001071 -0.45624257 -1.24327554 0.27183337 -O -5.45521034 -7.82860614 -2.30868881 1.53417305 0.59812997 0.46549594 -O -6.01714345 -1.47212268 -4.97754047 -0.36049337 -3.11487695 0.50415355 -O -4.97625354 -7.40302586 -5.86135410 0.48018059 1.80303728 -0.66626088 -O -6.27092951 -2.78694161 -2.17287975 -2.74493977 1.57120860 -0.39429641 -O -4.54947465 -6.85044979 -8.45282431 -6.06356582 -1.10267937 -11.42574239 -Ti -4.02946714 -6.78789669 -1.46267495 -8.64208634 4.29158300 -3.21220706 -Ti -6.72897816 -3.06249948 -9.29639567 11.13372359 29.80237549 -35.34618014 -Ti -7.22762363 -2.68025701 -3.77089380 27.90544730 -16.05925462 -2.61845730 -Ti -3.73277887 -6.41861908 -7.19602703 3.17246989 -11.20634335 8.41442273 -40 -Lattice="7.61649537 0.0 0.07272005 0.0 7.59080232 0.0 0.07001467 0.0 7.61608601" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-289.64632143 stress="-0.1635520037292508 -0.02326009522682457 0.03952599091002789 -0.02326009522682457 -0.26967667677878027 0.02731839006497629 0.03952599091002789 0.02731839006497629 -0.1817052208292965" free_energy=-289.64632143 dataset=MAD pbc="T T T" -Ca 5.94893635 5.84113203 5.75730136 -4.07325354 -0.29378139 0.73454814 -Ca 1.99022715 2.36708558 1.96655619 1.47293003 -4.81953273 0.04133943 -Ca 5.66011252 5.49009378 2.28148377 1.56359824 0.33670678 -3.13866315 -Ca 2.26392705 1.64538231 5.71051832 -3.23739814 1.65650959 2.38125827 -Ca 1.55143673 5.67202026 5.36523999 4.74531158 0.28670848 -1.83236757 -Ca 6.05285139 1.70420329 2.14059664 -1.10668545 2.86695924 -1.95101742 -Ca 1.85483428 5.63086809 1.79626383 0.87916940 -1.84758374 -1.57114825 -Ca 5.75509604 1.94106220 5.68080362 3.28494847 0.05176436 1.31665286 -O 7.28174068 7.46275300 1.92125899 -0.41627879 -2.16506215 -3.66994555 -O 7.07968370 4.03015264 2.08662058 3.31587214 0.80471062 0.33520388 -O 0.34355756 3.42097208 5.72171183 0.59087054 1.33645138 -1.16255380 -O 0.43378559 0.75930090 5.22197954 -0.66682676 -3.24609925 1.25936050 -O 5.54151531 7.26906836 7.61121606 4.11261967 -1.15115635 -1.11815271 -O 5.90145895 3.79183925 0.21939925 -2.50693237 2.74641863 -2.99696071 -O 1.56571844 3.63091333 0.53276177 3.79283952 0.82266953 -1.05036575 -O 1.93948445 0.21494465 7.57604367 -1.97453990 -0.80760619 2.00933838 -O 5.91741418 0.27018466 4.26943177 -3.15846121 -1.69872296 -1.71553420 -O 5.79750664 3.45659974 4.04977988 -2.31195725 -0.14636863 0.04914103 -O 1.91601501 3.96407911 3.45870303 7.43941241 2.25654087 -0.47190305 -O 1.78823798 7.01137528 3.19842711 2.46838457 1.68462101 2.71461777 -O 3.66003906 7.29299875 5.87980481 -0.05406379 -0.72173821 -2.72955571 -O 3.63792832 4.43441524 5.89289228 0.12164033 -1.90339074 -4.06077456 -O 4.14822921 3.58947226 1.80411880 -0.73895059 -2.10371657 4.32961992 -O 4.22143868 0.34036770 1.93507523 -1.28921028 -0.64886106 1.39581156 -O 0.46010813 5.47777580 7.06988841 12.86794966 49.04269509 -14.19177633 -O 7.12739963 1.97840136 0.19573146 0.36561326 -3.73912641 0.03678360 -O 7.37538927 5.52941930 4.34093218 0.16933851 2.12903900 -2.34375410 -O 0.39964598 2.01826871 3.30050177 -0.72773900 -6.58836297 -1.55316863 -O 4.01657409 5.47539328 3.44696670 -1.33116636 1.19826721 1.56859814 -O 3.39557506 1.54685013 4.12674005 2.51799449 2.18540490 -3.51986585 -O 3.42346078 5.47768046 0.24711526 -0.07826956 3.85835657 2.12723006 -O 4.10205046 2.12107687 6.91647092 -1.39972451 -2.63678204 1.99906724 -Ti 3.77880900 7.26821561 3.66204129 -1.13034586 4.44105115 1.15792532 -Ti 4.01093959 3.64812100 3.79814921 -0.05363693 -1.27296572 1.69296080 -Ti 7.60054918 0.00801315 3.62374194 2.74415890 -0.26647205 7.48301486 -Ti 0.33195733 3.63374872 3.64413604 -9.45796341 4.24376215 4.42044357 -Ti 3.90125291 0.33042239 7.61434362 0.13930342 -2.04971465 -0.81382935 -Ti 3.58864948 3.78105196 0.08883050 1.07547972 1.99790761 -2.29633344 -Ti 0.07842528 7.18338969 0.08966266 -1.16302962 10.00648151 -0.22105973 -Ti 0.10292916 4.28511464 7.43972296 -16.79100154 -55.84598186 15.35581454 -2 -Lattice="0.0 2.26067829 2.26067829 2.26067829 0.0 2.26067829 2.26067829 2.26067829 0.0" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-11.15330014 stress="-0.1594885734522884 0.03187701709471855 -0.13672033823001595 0.03187701709471855 -0.03554275593009577 -0.014611462909944866 -0.13672033823001595 -0.014611462909944866 -0.16568971194789264" free_energy=-11.15330014 dataset=MAD pbc="T T T" -B 2.52329545 3.95857243 2.13337217 0.17222997 5.50777804 -0.98508088 -P 3.47405581 3.30519479 3.42568754 -0.17222997 -5.50777804 0.98508088 -16 -Lattice="5.27764076 0.0 0.0 0.0 6.47236839 0.0 0.0 0.0 4.99423015" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-98.51803747 stress="-0.053246004761574414 -0.054896190518672686 -0.014442486302443993 -0.054896190518672686 -0.3026369616777272 0.007016361301282072 -0.014442486302443993 0.007016361301282072 -0.10119178011038919" free_energy=-98.51803747 dataset=MAD pbc="T T T" -Mg 2.19456948 0.71729531 3.11683821 -1.81124725 1.66781567 -1.85939230 -Mg 4.79430381 2.26654289 2.93210778 -0.03939796 0.68573722 -0.37787857 -Mg 2.98252758 5.56977610 0.34584415 2.12438884 0.69964958 -1.39105294 -Mg 0.26216132 4.25080613 0.34055705 3.21952522 -12.58183148 -2.39780390 -N 2.37531955 3.84546325 4.88820509 -0.96388063 -2.40309518 0.07390685 -N 5.10528895 5.69841675 4.87277232 -3.28073441 10.87540191 -4.72811664 -N 2.80910388 2.38238690 2.24577964 -0.61907718 3.37245924 0.73047824 -N 0.08179858 0.39328473 2.29498000 6.45558995 10.90641748 -3.00712411 -N 0.44685040 4.32851034 2.06213156 2.61625224 -2.54034684 7.13873737 -N 3.12130188 5.57869062 2.86148841 1.74362777 3.27412394 -0.89903871 -N 4.59214315 2.16210579 0.08246203 2.97824647 -0.66988425 -0.77511318 -N 2.28287122 0.88287105 0.02888823 -5.63563057 -6.18572257 -1.26882452 -Si 2.33544987 4.33044305 2.50795775 -7.83527125 -11.95769382 0.05748268 -Si 4.72334530 5.55333836 2.55801367 1.48448952 -5.32077710 4.64766151 -Si 2.83432731 2.20548775 0.52561516 6.42654936 10.19565099 1.78437341 -Si 0.59134445 0.71552867 0.35348012 -6.86343011 -0.01790478 2.27170482 -40 -Lattice="11.00535207 0.0 -0.2010793 0.0 7.54147529 0.0 -1.86032894 0.0 8.2432231" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-152.12962795 stress="-0.15531149679724499 0.018750978350313974 -0.0227256189407005 0.018750978350313974 -0.2302979984477377 -0.017864155510962754 -0.0227256189407005 -0.017864155510962754 -0.043447716697577216" free_energy=-152.12962795 dataset=MAD pbc="T T T" -F 8.21019679 7.44088302 4.67028630 1.96599827 -1.48751147 -0.40621920 -F 9.20685466 4.24663822 0.90586871 0.37820750 -2.35648626 -1.75592799 -F -0.03756730 3.67144990 7.43697548 -2.67948740 -1.84007096 0.11200314 -F 0.19686527 0.18391418 3.36913367 -0.07514011 0.92452589 -0.78941238 -F 7.93465138 6.79194231 7.43617721 -0.74809497 0.05123204 0.58511700 -F 8.51509245 4.53735508 3.61450089 0.43180471 0.92251286 0.84144934 -F 0.61364410 2.67883225 4.51366408 -0.99155892 0.42783487 0.59972658 -F 1.18510611 0.97581268 0.45828391 0.32103196 0.58699612 -0.82297762 -F 7.88259289 3.37292354 5.71635329 -0.15381610 -2.35566138 1.18040654 -F 9.00812594 0.28016935 1.24396379 -16.92552662 55.75091564 1.05056762 -F 0.06396335 6.58712490 6.50178333 0.28607917 1.23796501 0.76636171 -F 1.54138963 4.26604523 2.42085785 0.17544904 1.29261123 -0.40138391 -F 6.81945032 5.43107684 5.28166780 -10.24638993 1.68979095 -1.38794263 -F 7.52282020 5.85069757 1.08637403 -0.46667024 1.21207851 -0.18460902 -F 1.59518085 1.90348737 7.19805028 -0.50741582 -1.42989774 0.29315990 -F 2.36342864 2.09170811 3.10647215 4.12745356 -1.61665170 0.21812399 -F 5.13381631 3.72221051 7.10422231 1.31757046 -0.68876790 0.57167591 -F 6.09159158 7.43827872 2.99923525 13.51749808 32.97043069 14.86146411 -F 2.87111422 7.42939011 4.99104991 2.78331789 4.30532119 2.63029267 -F 4.04096580 4.08034552 0.91041799 -1.04070989 0.12061484 1.21086964 -F 3.46903332 5.06456393 4.50866068 17.82868046 -11.50509316 3.63429147 -F 4.40243117 6.16852008 0.11825531 16.31528646 7.38190035 -0.95340160 -F 4.72451578 0.95512144 7.73161390 0.87249286 1.40508882 1.23477745 -F 5.78777786 2.95751314 3.93934511 -0.70693784 -0.92197398 0.04511749 -F 1.82653271 4.62035226 6.85829621 0.50097289 1.45601124 -0.86035912 -F 2.91656296 6.56508516 2.69795999 2.73089228 2.04121097 -4.34585286 -F 6.43926078 0.81901756 5.57269952 -2.28262789 0.58218325 1.67339120 -F 7.19787786 2.62196990 1.41591886 0.51502920 -0.76777056 -1.10766593 -K 4.93598065 6.39464586 7.08790150 -0.31765179 -1.94575289 -1.43032648 -K 5.64493262 6.14074218 2.50973795 -12.50214172 -37.91424986 -12.67413720 -K 3.64095898 2.17127309 6.07436187 -0.96625112 0.80731796 -1.79453009 -K 4.77166486 1.05039960 1.88188150 -3.41810946 3.75126078 -2.85730778 -Sb 8.48339815 5.23739607 5.57201515 10.27135005 -0.48751784 -0.48579682 -Sb 9.39034287 6.49583021 1.21576763 19.14883779 -56.28370152 0.44909457 -Sb -0.29234879 1.69527613 6.75087734 0.73190176 0.63573206 0.59031012 -Sb 0.70673841 2.52805682 2.50543781 -3.75681728 -1.48649283 0.32150726 -Sb 6.40527629 2.33929625 7.90009225 -1.50220162 2.83330453 1.82131025 -Sb 7.13854582 1.43099207 3.90200981 2.84808979 3.75148823 -0.13864507 -Sb 2.17709741 5.94731465 4.24031541 -23.30599161 5.46852103 -0.87743658 -Sb 2.84613096 5.72038163 0.25557756 -14.47440385 -8.51924897 -1.41708571 -16 -Lattice="4.18160045 2.41424814 3.85370835 -4.18160045 2.41424814 3.85370835 0.0 -4.82849629 3.85370835" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-58.58032323 stress="-0.29575795965203494 0.02289854991872317 -0.0358031162515388 0.02289854991872317 -0.12874655401412785 0.03172788573373246 -0.0358031162515388 0.03172788573373246 -0.09396624097212641" free_energy=-58.58032323 dataset=MAD pbc="T T T" -Ag -0.73415159 1.72374924 5.06780468 -1.32737695 3.63478906 -1.36641846 -Ag 1.43338498 3.12826850 6.80502295 -7.06655123 6.23758716 3.99380008 -Ag -3.39862357 -0.71478358 6.72687433 -0.10585070 -0.27538955 1.93572616 -Ag 1.83173619 -0.39045756 4.75307197 2.05147117 -0.73462264 -0.77537697 -Ag 2.18037713 -2.91609173 6.54120652 7.25993220 2.25941939 0.80605777 -Ag -1.20100407 -1.32600402 5.13678744 -1.82554999 -2.49335818 -1.10158809 -N -0.04481317 -4.68424764 3.98719526 -0.75864404 -1.28064958 0.10111091 -N 0.08065739 0.06001381 5.64994759 2.08517814 -0.25270162 0.23119894 -O -2.91782763 1.22259645 6.23687177 -1.41454117 2.29759075 -0.28959078 -O -0.09417106 1.56131464 8.67311069 -1.10077496 0.09930439 -2.47091001 -O -0.98713779 -0.86886952 7.91081523 -2.70276320 -1.56080095 0.32292486 -O 2.63075574 1.96326180 6.18519192 -6.31608494 -8.75693028 1.44880822 -O 1.21483572 -0.36023446 8.08038965 26.40900343 -12.50899454 15.40943130 -O 0.45833577 1.36167294 2.66798287 -6.29788002 -0.12258826 0.92605867 -Se -0.21584150 0.03072749 1.93663689 15.04544611 0.62055973 -8.00752655 -Se 0.22227820 0.18288810 7.36987474 -23.93501384 12.83678513 -11.16370605 -54 -Lattice="8.94810908 0.0 0.0 0.0 8.94810908 0.0 0.0 0.0 9.1018445" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-176.1876298 stress="-0.08881450217326751 0.0025145812438508402 -0.034194220817330756 0.0025145812438508402 -0.03921968358184147 0.016443927765494956 -0.034194220817330756 0.016443927765494956 -0.09144197045319911" free_energy=-176.1876298 dataset=MAD pbc="T T T" -Br 3.46256414 6.85046033 4.46125561 -0.89251780 2.74619609 0.81850564 -Br 7.89837016 6.14221964 8.94548947 0.38112397 -0.10304650 -0.20811772 -Br 1.83020095 3.52303430 4.58908546 -1.01077577 -0.23666468 -0.37828472 -Br 6.09269338 0.92490939 8.88188113 -0.18175461 0.02433359 0.49153291 -Br 5.57972648 1.76601966 4.71300844 -1.03423803 -0.99485517 -0.67556283 -Br 0.56485762 2.96308248 0.38525013 3.44079167 -0.32682280 -2.62531931 -Br 7.33921357 5.57940407 4.96158255 0.92774988 -0.64371093 -0.73830818 -Br 2.95026136 8.03107948 9.03987832 0.02643190 -0.94175698 0.63353065 -Br 4.20691170 4.95719293 2.15661506 0.99719083 -1.46765401 -1.76546116 -Br 4.56131480 4.30137912 6.99241886 -0.24315033 -1.06447248 4.57629262 -Br 0.25156034 0.14873815 6.68611057 0.04731188 -0.47286622 -3.20934580 -Br 8.57067202 8.64676146 2.71732100 1.28390456 0.89227731 -0.40471595 -H 2.08813941 5.99990945 1.70614840 10.80967464 1.00754196 -5.71884126 -H 2.38139257 5.38042927 7.78507510 0.64676163 0.79575130 -0.90275237 -H 6.62213555 7.52305059 6.36581739 8.50277219 0.25356608 -3.22136755 -H 6.67403530 7.70445981 2.74309651 6.60581737 0.22119357 3.22770680 -H 3.11762062 2.23341313 1.93948010 -0.90372459 -0.35495174 0.05840311 -H 3.29917524 2.45971367 6.98050527 0.58288593 -1.75664196 2.95457122 -H 7.81740293 2.32907727 6.31193283 0.30402871 -7.49092031 -3.80941668 -H 7.61053115 2.21076716 2.77543300 -2.93061863 2.04412176 -2.66575014 -H 6.69211737 3.13318496 1.82541123 -74.10614863 11.40154681 -83.39620207 -H 6.54055948 3.10356707 7.54499020 2.92808100 -0.72422581 -3.03476312 -H 2.38670542 1.39239396 6.55084333 -5.01091776 -0.99005490 -0.96543184 -H 2.15705972 1.24702539 2.76170387 -5.47293824 -1.33224196 4.47996449 -H 5.62880301 6.48240948 1.75540239 0.58527884 3.07786115 2.46303555 -H 5.37122587 6.75201601 7.28646359 -1.48068094 -6.61689398 1.85405637 -H 1.16327038 6.80759137 6.13545362 2.63117168 -0.85182763 3.29755792 -H 1.28977257 6.85530654 2.78217064 -0.60484574 -2.17301150 -1.84828622 -H 1.48107777 4.95915909 3.14506291 -0.02319142 2.00373362 -2.44723706 -H 1.43862186 5.17481246 6.00774783 1.94324979 0.71771051 3.85133200 -H 5.62684543 7.98021610 7.66849458 1.41517684 1.37744640 -1.36459453 -H 5.86480383 8.42348726 1.47333887 -0.45789334 -2.04671751 2.66053583 -H 4.03974402 1.18399464 2.98242578 -2.18646512 0.45957840 -0.38168147 -H 3.65130589 1.33539065 6.24479335 2.26384269 -2.26724633 0.32724086 -H 8.29341916 3.02780907 7.44769749 4.02974422 1.17415257 3.51907054 -H 8.58171184 3.14950497 1.36767756 -3.39806107 0.46174524 2.65596780 -H 7.47371555 3.89946084 3.10214316 -2.56973984 -2.25761673 -3.68704373 -H 7.82284213 3.63706953 5.72486841 -1.37291686 0.86750086 3.24855420 -H 3.14674331 0.67328579 7.57006314 2.94290215 -37.08853016 31.36776077 -H 3.42452304 0.72807927 1.51180863 -1.45647792 -1.91973171 -0.86020901 -H 4.99940778 7.66933964 3.07530228 1.28365685 0.02398041 -0.92557836 -H 5.11270390 7.65920842 6.02965915 1.00071994 -0.52106095 1.34901213 -H 0.64601571 5.84914813 7.84039348 2.01536752 0.11954422 -1.65789771 -H 0.79095226 5.71611928 1.59180602 -10.39151650 -2.51974780 -8.08308627 -Hg 4.54721795 4.50716138 4.69676083 0.81668692 -0.47206280 -3.44647946 -Hg 8.89729017 0.06845473 9.01496166 -0.47290634 -0.81742776 3.29379917 -N 2.81295862 1.24541733 2.13732452 10.75652995 3.75187280 -2.23485513 -N 3.11234222 1.20462881 7.13511621 0.26640081 43.45540317 -34.39031465 -N 7.56066611 2.98056297 6.87832178 -6.03456319 6.85297104 -0.09674934 -N 7.06588364 3.07391474 2.25111724 80.16608289 -10.96819910 89.71778807 -N 5.84454711 7.60754239 2.39935689 -8.78332720 -1.33862063 -7.60174126 -N 5.87152190 7.35593919 6.80278257 -9.83955885 6.01815083 1.54538102 -N 1.84673205 5.87092148 7.04204921 -8.27944787 -0.41514188 -4.07794048 -N 1.37585794 5.91184682 2.17694176 -0.46296066 1.42654325 18.43173572 -13 -Lattice="3.00669127 1.73591401 7.08897005 -3.00669127 1.73591401 7.08897005 0.0 -3.47182803 7.08897005" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-83.67501536 stress="-0.06770196311180626 0.01796600487506003 -0.044118345738128006 0.01796600487506003 -0.3311928188510489 0.11404942393227561 -0.044118345738128006 0.11404942393227561 -0.2563660188256318" free_energy=-83.67501536 dataset=MAD pbc="T T T" -Ba 0.20831620 0.02984011 16.57847526 0.05569489 0.19949218 4.84581569 -Ba 0.06213249 0.27815741 4.64361041 -1.42581384 -0.31599846 -8.04269009 -Ba 2.51717674 1.43455864 7.26720845 4.92240296 3.62769381 -3.20331344 -Nb 0.15798725 0.32329370 12.65966164 4.15313339 -59.95644251 10.74493831 -Nb 0.27472643 0.06785899 8.64825891 -14.71722116 -8.66930471 -2.64891418 -O -0.10089752 -1.98982894 9.40927360 1.06292161 4.33180947 -2.39974773 -O -1.57669862 0.86212332 9.34954796 4.01543907 -1.44221640 -1.71298440 -O -1.62451890 -1.05794832 12.29334124 2.63506816 1.69401387 -0.00423761 -O 1.70419396 -0.74329497 12.17294487 -0.16314934 0.57015622 -0.85481684 -O -0.02182777 1.61117350 12.15101322 -7.08774274 55.05983473 -21.73788126 -O 1.48862082 0.92707309 9.34468592 5.85055083 4.03049668 5.79801997 -O 0.09818296 0.23668496 14.34426832 -0.22875316 1.38113997 8.54432770 -O 0.38537896 0.26155230 6.63145459 0.92746933 -0.51067485 10.67148389 -6 -Lattice="0.0 9.51806671 2.70986331 5.27972997 0.0 2.70986331 5.27972997 9.51806671 0.0" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-5.58989193 stress="-0.05438403649685812 0.03178686277707043 0.05647547130279534 0.03178686277707043 -0.04205603973696431 -0.050356497075656245 0.05647547130279534 -0.050356497075656245 -0.16828631937930222" free_energy=-5.58989193 dataset=MAD pbc="T T T" -Cs 6.17306989 9.08060361 3.59743709 11.09044056 -10.34918798 -22.71546297 -Cs 9.67828573 15.31633798 4.63773315 -0.33252427 1.45793025 -1.91938757 -Cs 3.57131896 11.02863463 2.66152209 -0.70762375 0.30854874 0.14775369 -Cs 5.95821492 13.80570582 4.16878914 0.68274788 -0.90284316 0.84465860 -Se 5.38875059 9.79775729 5.30583521 -10.33223201 9.68783669 22.37180005 -Se 2.57204627 4.59571770 1.30732049 -0.40080841 -0.20228455 1.27063819 -28 -Lattice="8.731036 3.39059035 0.04504454 -8.731036 3.39059035 -0.04504454 -0.60694655 0.0 10.36213169" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-90.17451372 stress="-0.0908184771522538 -0.016461060970188887 0.044063731684431284 -0.016461060970188887 -0.06987388217168024 0.0027743645752242403 0.044063731684431284 0.0027743645752242403 -0.11491236253220953" free_energy=-90.17451372 dataset=MAD pbc="T T T" -Ag -0.58005174 5.66751597 4.98998966 3.64210111 0.53466348 1.76517312 -Ag -0.07935807 1.14323230 0.22475021 -0.05811321 -0.52064908 -0.29007022 -Ag 0.63750868 4.56101807 9.20414188 0.48122291 -0.09725931 0.84363452 -Ag 0.79403618 2.23042066 3.91229542 -0.00189528 -0.22880104 0.18353251 -Ag 3.27613277 4.49448207 6.43863518 1.96200375 -1.42736043 -5.88984744 -Ag 3.43691436 2.20584461 1.35845379 0.60381495 0.05234007 -2.35027629 -Ag -4.47490668 2.64178925 9.82067668 -0.51946059 -0.23991458 -0.05362819 -Ag -4.03026935 4.44135542 4.82037783 -4.67784936 -2.62987908 2.23476589 -Cd -3.14011272 5.49042591 8.05887314 1.40073625 0.49664942 1.24705273 -Cd -2.84012376 1.37067694 3.30750182 1.44363770 -3.69561710 -12.77177278 -Ge -1.66834956 2.38950031 6.92244420 1.00722162 -0.18289463 0.85709556 -Ge -1.41968931 4.41242697 2.04534713 -2.73009834 9.44318454 -1.02533358 -Ge 2.15278744 1.38162854 7.47578271 -12.98532501 -10.52402510 5.42051470 -Ge 2.49256423 5.22350982 2.68638626 2.12977358 8.21644774 -9.93795678 -S 0.85537444 5.77316938 1.13884127 -1.39981084 -0.90224697 -0.13958028 -S 0.33482084 0.97104978 6.10275260 -0.73695522 1.23225787 0.03961537 -S 2.63196918 5.54516669 8.02357572 -2.33585166 5.42268590 5.15568993 -S -5.85197295 4.50227440 3.13210202 -0.85716478 -2.71241935 1.48152475 -S 3.53497070 2.29615675 6.92778803 12.48838655 6.46182832 -6.11008071 -S 3.94137190 4.51504936 1.54687961 4.38560323 -0.56307100 -2.43466399 -S -3.05957066 1.85686121 5.13991037 -1.99589819 3.45196565 13.34729663 -S -2.98723455 4.76394104 0.07722500 0.47929348 0.68456169 1.51130886 -S -2.52426725 1.41015917 8.90529177 0.34364641 -0.53693122 -1.56472854 -S -2.40467132 5.34311592 3.99264776 1.98155631 2.28761812 -5.48398790 -S -0.85958460 2.63757797 1.98985838 2.37866344 -8.55428984 0.47418779 -S -0.86473146 4.75578114 7.40047030 -0.96861135 -1.54135467 -0.80045309 -S 1.24019804 1.91927683 9.30991232 0.41657455 1.12434282 1.17119633 -S 1.76285851 4.65315614 4.18053116 -5.87720201 -5.05183221 13.11979108 -24 -Lattice="0.0 5.73340445 13.86254028 3.6263146 -0.0 13.86254028 3.6263146 5.73340445 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-114.60982771 stress="-0.11248178083513327 -0.004684095537639742 0.00197267482808597 -0.004684095537639742 -0.11285391192995743 -0.008391005820124373 0.00197267482808597 -0.008391005820124373 -0.0930654322901976" free_energy=-114.60982771 dataset=MAD pbc="T T T" -Sb 5.33502403 3.93172482 14.58543918 5.39456969 6.83069133 0.75575011 -Sb 5.61501425 7.40734097 13.65243310 0.43639082 -6.10782270 -5.49569335 -Sb 3.87631287 7.49268590 6.13016378 -1.02049325 0.19426402 -0.61454768 -Sb 3.56195524 4.52718605 21.39145212 3.45316300 -9.32935640 1.50303862 -Sb 2.02914198 4.39274775 13.53546958 -3.59822202 3.71858785 -0.75705318 -Sb 1.70256159 7.11226764 14.75862778 0.11139894 -4.23209139 -0.45471154 -Sb 3.02125353 6.80868410 21.46349865 8.60136185 15.46952214 2.12690067 -Sb 3.28620560 4.11801385 6.14083197 0.58680474 0.68054433 0.36579836 -Sn 3.22226794 7.22958559 17.66571615 -0.83326115 1.61418628 -1.92972842 -Sn 2.75990366 4.26220364 10.26496654 0.15060912 0.09806517 -0.39448274 -Sn 4.74292957 10.29090697 17.20702312 -0.00808218 -0.13415893 -0.57915110 -Sn 4.52905632 7.24069693 24.52915743 0.89116165 -0.32971027 -0.23035376 -Sn 4.33318424 7.21183251 9.80819681 -0.26995761 3.74430650 5.41242497 -Sn 4.48610832 3.98517775 17.38056258 -0.01750933 0.92818606 2.11983205 -Sn 6.26507854 10.39581789 24.52068160 -0.81327050 0.42663887 -0.46100944 -Sn 6.04902220 7.32902834 17.27355514 -0.05601821 -1.03869674 0.69404783 -Ti 3.26790689 2.93164662 15.22371975 -1.39234244 0.06978160 4.39164222 -Ti 3.24655874 8.64579153 12.57440850 0.49770089 -0.67881590 -0.84056723 -Ti 4.71867656 6.26189528 19.62951036 3.30632273 -0.20628100 -1.10002751 -Ti 4.86822549 5.76757772 8.04828023 -8.04802155 -8.49892694 0.72190347 -Ti 4.04154209 3.20706137 12.70145300 0.35628545 -1.25397595 -4.68111610 -Ti 4.00564295 8.30071667 15.07624769 -1.33792192 2.02879346 4.39403542 -Ti 2.45460550 6.40138167 8.26043282 -2.80480584 -1.06268689 -0.81386580 -Ti 2.37144591 5.65391842 19.47854993 -3.58586287 -2.93104451 -4.13306590 -12 -Lattice="5.55733056 0.0 0.0 -2.77866528 4.81278944 0.0 0.0 0.0 7.00636805" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-71.61258356 stress="-0.027503003494082693 -0.12165781621047107 -0.030110716161812066 -0.12165781621047107 -0.28588942015724117 0.03696750054337081 -0.030110716161812066 0.03696750054337081 -0.1114261375508395" free_energy=-71.61258356 dataset=MAD pbc="T T T" -Al 0.14284076 0.16075309 3.63940898 -2.26313953 -2.19322378 -0.03750460 -K 2.48282748 4.50179916 0.06967160 0.49561499 0.71211491 -0.09958540 -Mo 0.21242846 3.14321122 2.08135205 -6.49098480 25.13289763 -10.55345035 -Mo 2.58311179 1.73325715 5.32199625 7.55883011 -3.16196858 -11.10347692 -O 1.54789870 4.10856077 2.48907173 4.43101488 2.05257213 1.31167085 -O 2.44518485 3.31045513 4.74444816 0.33950281 4.51737648 -1.77204506 -O 4.14999664 0.55817216 4.71470928 -0.46725378 3.25616474 -0.02612908 -O -1.52272411 4.13290135 2.44192581 2.79729145 -1.01418495 0.41451220 -O -0.15237489 1.70444919 2.23128945 -4.16091005 -26.11084288 5.48843468 -O 1.50967452 0.60599102 4.67750680 -5.95939822 -3.50138825 -1.94497678 -O -0.51158348 2.98819074 0.00638070 3.08614448 0.82617191 3.80248078 -O 2.80765129 1.63409328 6.86118412 0.63328767 -0.51568936 14.52006967 -11 -Lattice="3.33994665 4.37860635 -0.00305074 -3.33994665 4.37860635 0.00305074 -1.05583979 -0.0 4.75843017" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-66.80429137 stress="-0.15468698598051595 -0.025977024161804575 -0.09890892897992286 -0.025977024161804575 -0.09495569367004959 0.010736290366920326 -0.09890892897992286 0.010736290366920326 -0.18560920093286137" free_energy=-66.80429137 dataset=MAD pbc="T T T" -As 1.07986072 4.61813530 2.48191932 12.99147516 2.68818720 21.63295079 -As -2.14360814 4.45318041 1.95514070 -0.51238311 -7.04792329 5.37952814 -Mn -0.91568832 6.37495275 4.64400057 1.74312382 -2.57416355 0.73070818 -Mn -1.14658414 2.57193934 4.54168052 3.48918095 1.41023735 0.93059625 -O -0.44149424 0.57110938 2.48696177 -3.88803304 -1.33274005 1.25295918 -O -1.38024133 4.31414954 3.53354741 -0.31466271 1.18754386 -1.34583199 -O 0.31698156 4.31648886 1.32588839 -10.45687861 -3.45046312 -16.36616119 -O 1.06778218 2.83528396 4.00068360 -3.87765494 3.99296422 -3.33682703 -O 0.89649109 5.76151525 4.06846872 -1.74617998 -2.76874623 -3.38794427 -O -2.06526585 2.82304383 1.34138137 0.16819783 0.85743087 0.32269906 -O -2.30492429 5.71701522 1.11089268 2.40381464 7.03767274 -5.81267713 -38 -Lattice="5.72323839 0.0 -0.00917916 0.0 9.64772102 0.0 -0.37914262 0.0 8.86916664" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-214.05878272 stress="-0.13495164911471413 -0.06258072679898138 0.08228203131822906 -0.06258072679898138 -0.1585640424419305 0.017036113425729003 0.08228203131822906 0.017036113425729003 -0.12268214472000864" free_energy=-214.05878272 dataset=MAD pbc="T T T" -Ca 5.44372379 4.69192561 4.49511587 1.46015076 2.67790938 -1.02450445 -Ca 5.70073023 0.28022404 0.07021768 -1.20338408 -0.61445416 0.30654149 -H 0.96120589 0.22245744 2.90906892 0.92764839 1.29794021 -0.54755899 -H 0.93451810 4.44274446 7.37816223 0.76250575 1.06296630 -0.54401006 -H 4.51958593 5.03641717 1.45799602 -1.69761077 -9.15373876 9.13234150 -H 4.41412506 9.14353749 6.13067219 2.22701849 9.92407480 11.74791228 -O 5.20931587 2.18367502 1.22837480 3.12527161 -3.62409816 -4.02058105 -O 4.74286365 3.10147999 5.53421266 3.39808106 1.82746081 -2.27944274 -O 0.43427853 6.57017780 3.50973287 4.42211347 5.90345748 -2.74351808 -O 0.42092716 8.01576974 8.02374940 0.79063193 -1.00524840 -1.93275970 -O 4.65073759 4.11810830 2.73874758 -1.73396125 -3.12639099 -3.27055561 -O 4.24508111 0.54837540 6.87887257 -0.03909839 8.69614950 3.42339557 -O 1.26612731 9.06811103 1.98943511 -1.59645467 -0.80787012 3.48284929 -O 0.80022276 5.67120412 6.41317638 0.03969292 5.01665913 1.59308115 -O 3.60704843 2.08747383 3.08550766 -4.79227491 -4.53145521 4.66655712 -O 3.08160950 3.21951291 7.41595069 3.96313482 -0.15208290 -1.73355925 -O 2.27914511 6.82587521 1.37057344 -5.30916715 -0.15028194 5.64828937 -O 2.37525308 7.86003102 5.96784919 -39.11036300 11.50133688 28.42623345 -O 2.61128569 3.70672156 0.82380635 3.26508287 -6.15344252 0.50209044 -O 2.58857586 1.31459191 5.25659435 1.19421704 6.34810038 1.05290728 -O 2.91302871 8.21654991 3.78973454 -3.68356204 -1.90894650 -2.40004552 -O 2.65370160 6.25231231 8.05134704 -4.49427078 -4.71439763 -11.87099208 -O 1.52605110 3.50312966 3.48462498 -3.66409488 18.19369936 -3.06875805 -O 1.53451247 1.32496842 8.17187564 -26.46707765 -61.50022081 8.24809758 -O 3.72098052 8.35511714 0.27892226 2.26909320 3.35008231 -0.94641902 -O 3.63122092 6.01866004 4.95847627 -0.71716926 3.41370854 1.99142017 -O 0.97631291 1.54738775 3.58127567 -3.98680509 -8.51647629 -2.22334627 -O 0.93405874 3.54201528 7.72051336 -1.77839630 -4.81805935 0.13902686 -O 4.56061886 5.66147169 0.91817270 0.15375810 14.41626962 -11.78113112 -O 4.29015438 8.63457129 5.51649976 1.18011713 -13.37857060 -14.35404946 -P 4.11196081 2.76058307 1.90622411 -1.97145388 12.40455835 0.69027671 -P 3.88701874 2.40527053 6.35604660 -3.06016796 -12.57598405 1.03812120 -P 1.48786760 7.70364021 2.85775053 1.81355064 -3.25867193 -0.52093408 -P 1.13958637 7.10047743 7.08698922 1.31142121 -5.18045131 -0.60905697 -P 2.06265865 2.41478550 3.96525276 8.57478980 -15.66321591 4.22311697 -P 1.99041780 2.30974121 8.02456162 21.29427977 68.63322606 -3.10725661 -P 3.27245209 6.98713233 0.30530661 7.61312428 0.51245144 12.23553014 -P 3.27969616 7.49947456 5.32073544 35.51962882 -14.34599298 -29.56930948 +Lattice="3.31988193 -0.0 0.0 -1.65994097 4.64400163 -0.25286644 0.0 -1.62286489 3.75469108" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-24.92219602 dataset=Alexandria index=188 pbc="T T T" +V 1.65993932 2.36933571 2.12293673 0.00000000 -0.00325726 -0.00394816 +V 0.00000164 0.65180103 1.37888791 -0.00000000 0.00325726 0.00394816 +Ga -0.00000168 3.29469966 0.29304149 -0.00000000 0.00004098 -0.00016332 +Ga 1.65994264 -0.27356292 3.20878315 0.00000000 -0.00004098 0.00016332 10 -Lattice="2.86890011 4.97480785 -0.00949839 -2.86890011 4.97480785 0.00949839 -1.88460258 0.0 6.34194429" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-50.39130357 stress="-0.06536949515447579 0.0199306849166576 -0.003874089360323289 0.0199306849166576 -0.042036717828506716 0.00838331752918311 -0.003874089360323289 0.00838331752918311 0.0029179043803957624" free_energy=-50.39130357 dataset=MAD pbc="T T T" -Fe -1.77129089 8.43306259 6.09382940 -0.03609902 -1.21803584 1.17237479 -Fe 0.25895874 1.65385403 0.19202366 -2.60267928 0.91740542 -3.72416065 -P -1.88269006 5.00837527 4.62743727 -0.09765215 -1.69712153 1.21580416 -P 0.01331187 5.00997676 0.98492473 3.95729919 -0.25258023 -0.97698597 -S 0.18275821 5.00649165 4.92440576 0.83291579 0.76377320 -0.67417312 -S -1.83557124 5.25354862 1.40944939 -2.66776068 -3.35812706 2.34199299 -S -2.70952402 6.83750023 4.75524487 -1.36170661 0.36313849 0.01427495 -S -2.91251840 2.98407123 4.58663433 0.80804637 1.74507674 1.32388262 -S 0.91201737 6.87296141 1.68552834 0.45638462 -1.07498515 -1.50661751 -S -1.71494794 7.75892036 1.54717701 0.71125177 3.81145595 0.81360774 -32 -Lattice="6.79411444 0.0 0.0 0.0 9.42142839 0.0 0.0 0.0 16.53626909" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-89.24741331 stress="-0.08689716630023117 0.028159641293150493 0.023929969818718255 0.028159641293150493 -0.05176393292931016 -0.008168029947575678 0.023929969818718255 -0.008168029947575678 -0.10550797502936575" free_energy=-89.24741331 dataset=MAD pbc="T T T" -As 2.05441954 9.04256006 11.83257629 -3.21374749 -1.72124346 -0.80827032 -As 1.81427987 5.06357571 3.46119772 1.25207263 -1.35161115 -1.35250265 -As 4.77283380 9.38420197 12.86009276 20.26285216 -14.26604720 -0.97696282 -As 5.44986112 4.84200839 4.63381499 -3.21384507 3.19709105 3.09966064 -As 4.86374829 4.34007605 13.48402786 15.99745562 -4.68172507 -55.97472427 -As 5.06439167 0.19762369 4.48158904 0.79279914 4.27042369 3.33584796 -As 1.80001141 4.60737394 11.41689418 -0.51658960 -0.23619315 1.58086050 -As 1.54540524 9.35620629 3.50874346 -13.48350309 10.19038766 -2.82667537 -Cs 2.69018553 7.59885646 15.72177532 0.04260127 -0.37194718 -0.93967843 -Cs 2.33380494 7.22774837 7.12124490 0.16465433 -0.88662095 -0.58288176 -Cs 6.37868131 7.80887498 9.67690181 -1.35915945 -0.45942839 0.08491061 -Cs 5.68200840 6.95187472 1.35703371 -0.04577608 -0.73542302 0.16992969 -Cs 3.95891452 2.91638347 9.14475954 0.69142335 0.27275187 0.59442872 -Cs 4.17830401 1.96770169 1.92402500 0.68839704 -1.82216497 -2.75198714 -Cs 0.85168342 2.64109150 15.01553822 0.23573501 0.15914859 0.21691261 -Cs 1.56642806 2.34337992 6.41363959 -1.66200167 -0.79774354 1.18665940 -Se 2.45564359 9.12305938 9.59131074 1.31621708 0.96334692 -0.13063913 -Se 2.92672935 4.62882370 1.17220551 -1.67144234 1.70834652 0.74975463 -Se 6.06214101 9.07772112 15.47634253 -0.60726539 0.38066163 -1.02304660 -Se 6.10012086 5.01068239 7.25763456 -0.01902031 -0.44230733 -1.20074555 -Se 4.41902051 4.44156377 14.98396354 -16.97001654 3.46486844 56.06768507 -Se 4.45956445 0.50892512 7.07244885 0.77556626 -0.55452069 -1.58301004 -Se 0.69227970 3.87369763 9.42554721 -0.04701290 1.25274475 0.15482691 -Se 1.14592741 0.02916026 1.21806092 -0.73966160 0.55167693 -0.86757762 -Se 6.71798605 5.82953444 13.24968677 1.98241850 0.67181917 -1.05505184 -Se 6.67121047 8.10415028 4.44283199 0.15544236 -3.88449990 1.29210647 -Se 3.75170374 6.05975081 11.78122738 -0.81345410 0.16219746 -0.64072825 -Se 3.19695044 8.57445130 3.83015909 12.89564217 -10.71516717 1.66595771 -Se 6.59471330 1.46248484 11.83319161 0.21945907 -0.69082497 0.10375521 -Se 6.61214985 3.45722593 3.50660598 3.43816270 -2.30005007 -2.13382712 -Se 3.35876539 1.04755232 13.00162041 -16.85259533 16.35115741 3.21472326 -Se 3.44044301 3.30470055 4.36766010 0.30419228 2.32089612 1.33028952 +Lattice="3.40761816 0.0 0.0 0.0 6.12358193 -0.29436811 0.0 -2.50668523 9.61557408" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-71.84494817 dataset=Alexandria index=189 pbc="T T T" +Nb 0.85190454 4.63520878 3.14663761 -0.00000000 0.00414746 0.00370655 +Nb 2.55571362 -1.01831208 6.17456836 0.00000000 -0.00414746 -0.00370655 +Nb 0.85190454 4.57309732 -0.15798435 0.00000000 0.00151346 0.00427651 +Nb 2.55571362 -0.95620062 9.47919032 0.00000000 -0.00151346 -0.00427651 +As 0.85190454 0.58810162 4.97562721 0.00000000 -0.00342066 0.00447631 +As 2.55571362 3.02879508 4.34557876 0.00000000 0.00342066 -0.00447631 +As 0.85190454 3.89206083 7.49426304 0.00000000 -0.00089463 -0.00123950 +As 2.55571362 -0.27516413 1.82694293 0.00000000 0.00089463 0.00123950 +As 2.55571362 1.04400814 7.80314666 0.00000000 0.00008705 0.00046581 +As 0.85190454 2.57288856 1.51805931 0.00000000 -0.00008705 -0.00046581 +5 +Lattice="2.72821822 0.0 0.0 0.0 2.72821822 -0.0 -1.36410911 -1.36410911 9.64143006" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-41.30081467 dataset=Alexandria index=190 pbc="T T T" +Ir 1.36410911 1.36410911 3.87560170 -0.00000000 0.00000000 0.01485703 +Ir 0.00000000 0.00000000 5.76582836 0.00000000 -0.00000000 -0.01485703 +Ir 1.36410911 1.36410911 0.00000000 0.00000000 0.00000000 -0.00000000 +Rh 1.36410912 1.36410912 7.72164152 0.00000000 -0.00000000 -0.00149184 +Rh -0.00000001 -0.00000001 1.91978854 -0.00000000 0.00000000 0.00149184 +10 +Lattice="2.93167176 0.0 0.0 0.0 4.99226994 0.09574998 0.0 -1.55530556 7.01007486" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-95.98918938 dataset=Alexandria index=191 pbc="T T T" +V 0.73291794 0.41905461 3.52450982 0.00000000 0.00216978 -0.00362449 +V 2.19875382 3.01790977 3.58131502 -0.00000000 -0.00216978 0.00362449 +V 0.73291794 -1.06013372 5.91670970 -0.00000000 0.00371204 -0.00207305 +V 2.19875382 4.49709810 1.18911514 -0.00000000 -0.00371204 0.00207305 +V 2.19875382 1.33390133 5.88408075 -0.00000000 -0.00323615 -0.00361305 +V 0.73291794 2.10306305 1.22174409 -0.00000000 0.00323615 0.00361305 +C 0.73291794 3.76753356 2.48033525 0.00000000 -0.00175872 -0.00438025 +C 2.19875382 -0.33056918 4.62548959 -0.00000000 0.00175872 0.00438025 +C 0.73291794 2.15383477 6.94527641 -0.00000000 0.00034441 0.00866790 +C 2.19875382 1.28312961 0.16054843 -0.00000000 -0.00034441 -0.00866790 +14 +Lattice="5.36485727 -0.0 -0.0 -1.78828575 6.6618939 -1.69e-06 -1.78828575 -3.33094549 5.7693702" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-143.22457622 dataset=Alexandria index=192 pbc="T T T" +V -1.78134040 0.94236208 4.94679395 0.00106067 -0.00051047 -0.00122268 +V 0.00694533 -1.42428190 4.11208110 0.00106067 0.00131411 0.00016926 +V 1.79522576 0.48192263 2.47986372 0.00106067 -0.00080364 0.00105342 +V 3.56962617 2.38858633 0.82257456 -0.00106067 0.00051047 0.00122268 +V 1.78134044 4.75523031 1.65728741 -0.00106067 -0.00131411 -0.00016926 +V -0.00693999 2.84902578 3.28950479 -0.00106067 0.00080364 -0.00105342 +Mo 2.68242863 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 +Mo 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 +Mo 2.68873709 2.85325182 3.28110286 -0.00221369 0.00278726 0.00918765 +Mo 0.90045133 2.39374956 0.83043544 -0.00221369 -0.00935037 -0.00217998 +Mo -0.88783442 4.74584093 1.65782852 -0.00221369 0.00656311 -0.00700767 +Mo -0.90045132 0.47769659 2.48826565 0.00221369 -0.00278726 -0.00918765 +Mo 0.88783444 0.93719885 4.93893307 0.00221369 0.00935037 0.00217998 +Mo 2.67612019 -1.41489252 4.11153999 0.00221369 -0.00656311 0.00700767 +5 +Lattice="4.7614008 -0.0 -0.0 2.3807004 6.52084204 0.18014758 2.3807004 2.6850318 5.94511886" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-16.09741052 dataset=Alexandria index=193 pbc="T T T" +K 7.14210120 6.62192572 4.40599774 0.00000000 -0.00116495 -0.00077512 +K 2.38070040 2.58394812 1.71926870 -0.00000000 0.00116495 0.00077512 +Sb 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 4.76140080 3.79377194 4.27875512 0.00000000 0.00134998 -0.00202893 +Sb 4.76140080 5.41210190 1.84651132 -0.00000000 -0.00134998 0.00202893 8 -Lattice="4.17263802 0.0 0.0 0.0 5.11530616 0.0 0.0 0.0 4.47627192" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-28.14665384 stress="-0.2337395213475331 0.01357164831124716 0.035034365132586016 0.01357164831124716 -0.13129199726742138 0.02802096094598062 0.035034365132586016 0.02802096094598062 -0.17687815951183802" free_energy=-28.14665384 dataset=MAD pbc="T T T" -Al 0.48670101 4.97709724 2.82491160 -11.28603907 1.86130174 4.92414320 -Al 1.81303826 2.88309602 1.56446845 0.41816859 -4.63613728 -0.36091958 -Cu 4.13484414 2.65245362 3.02628999 -0.64257010 -0.96857764 0.72039102 -Cu 1.97545415 4.93606506 1.80735996 8.05451375 4.05124750 -6.26958532 -Cu 3.69246573 1.29868426 0.69371646 2.00100610 -0.44826421 1.17490971 -Cu 3.90270773 3.73103879 0.87337540 1.32074506 0.54542563 -0.88915792 -Cu 2.07735781 1.37998791 3.69050764 -1.04541119 2.38356619 -0.58542369 -Cu 2.16967451 4.29483555 3.97314187 1.17958686 -2.78856194 1.28564258 -4 -Lattice="0.0 3.11324463 3.11324463 3.11324463 0.0 3.11324463 3.11324463 3.11324463 0.0" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-20.18798957 stress="-0.13900531456937362 -0.02775491670062947 -0.030475714222829835 -0.02775491670062947 -0.16367186886615692 -0.03617841435675005 -0.030475714222829835 -0.03617841435675005 -0.5592128930221375" free_energy=-20.18798957 dataset=MAD pbc="T T T" -Ni 4.69997762 4.54351314 4.70180662 -1.57473502 -2.29687797 1.16651437 -Ni 1.58622003 1.77810937 1.60381758 0.70605626 -0.04743081 -0.71837073 -Sn 2.96947711 3.15613200 5.76458363 -0.08190629 0.83640666 16.35135587 -Zr 2.80744341 2.88062651 3.60834560 0.95058505 1.50790212 -16.79949952 -36 -Lattice="0.0 6.11960677 13.20517486 4.36003048 0.0 13.20517486 4.36003048 6.11960677 0.0" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-201.17948715 stress="-0.2406767118955079 -0.00882352565033759 -0.008805250031020801 -0.00882352565033759 -0.08513611074407709 -0.026235534968055876 -0.008805250031020801 -0.026235534968055876 -0.10454256448728227" free_energy=-201.17948715 dataset=MAD pbc="T T T" -O 4.13509241 9.25596074 15.31574541 2.76203990 -5.70097333 -5.83040615 -O 4.41324670 2.68761661 11.65663768 -1.50342623 3.88552084 -2.69746024 -O 1.67106954 6.11078921 18.13823520 3.65275134 16.56638801 9.38734963 -O 1.78967645 5.79286817 8.26168679 1.65140590 0.95919808 0.22613203 -O 4.50672929 9.02194753 11.38206789 -0.10782459 3.89959071 0.64957910 -O 4.63606301 3.01764670 14.89468032 -0.20555858 -2.85436552 1.46413904 -O 6.74686856 6.27766269 8.46537001 0.46295073 -2.98480502 -1.44204097 -O 6.70800120 5.87887319 17.97689820 0.97587616 2.62890330 -0.76967537 -O 2.59030963 4.65994244 11.12982172 -0.02185559 4.97099968 10.01875780 -O 2.57225265 7.22749040 15.24627959 -2.92650160 -2.58970655 -6.10574628 -O 4.80368019 7.85660397 21.56276410 2.37251184 2.84215768 -4.43447733 -O 5.09775549 10.65114890 17.68030879 -45.77151971 -32.96778809 20.15955980 -O 5.82313663 4.95746095 14.83430639 -1.13853236 -0.71361865 3.60180548 -O 5.77852790 7.00623504 11.47344638 -0.65541853 0.88626377 -1.03963126 -O 8.34969202 7.87540977 18.03577493 33.00309077 7.29225487 19.40937174 -O 8.35696290 10.42526326 22.09979638 22.38609932 -13.14912003 -9.35541045 -O 5.64643506 3.70370786 17.01605561 0.98713770 -0.67726099 2.69602864 -O 5.86119373 8.31791615 9.37578362 -7.83862204 3.16349718 -1.22898982 -O 7.88862329 6.81714256 16.10287221 -1.14292203 2.53659333 1.63167257 -O 7.79891667 11.64967804 23.50430656 -0.77262530 0.58768510 3.19318023 -O 3.34473756 3.68820745 9.54877471 2.64986761 9.31648441 -3.92159706 -O 3.25536649 8.60622979 17.26710949 -1.76795312 -3.20834246 2.17582007 -O 5.59940790 7.03952191 23.28885080 3.77797741 0.97813495 2.38319295 -O 5.51616551 11.64366687 16.12935691 -1.00899310 4.63945262 -11.50163433 -S 3.98169490 4.52394293 10.84277238 5.39789019 -5.23160150 0.90727737 -S 3.93688098 7.45668057 15.43870830 9.83828822 3.77328459 -0.34108971 -S 6.39338829 7.68336390 21.95635199 -8.20125715 -7.20742331 2.21443798 -S 6.02601578 11.18538653 17.34234994 45.21062711 10.99991149 -16.76249935 -S 4.69630324 4.08304747 15.95336626 -0.72735864 5.95020934 -6.91645629 -S 4.81806481 7.81938654 10.64541919 -0.44634671 -6.40345583 0.74239881 -S 7.32464812 7.70707560 17.48995963 -33.83103637 -11.89445090 -19.60933233 -S 7.20206834 10.85101428 22.14183096 -24.61662379 15.58381133 4.41337245 -Zr 3.40698912 4.25158524 3.31834173 -3.55676356 7.29354607 2.29458297 -Zr 3.26695122 1.94301890 9.68081550 9.59087516 -15.54733179 3.59669638 -Zr 1.43997576 1.64322506 3.38110711 -4.38820751 -1.05107663 4.98715532 -Zr 1.23191388 4.31456535 9.98909968 -4.09004285 3.42743324 -4.19606343 -8 -Lattice="5.05752259 0.0 0.0 0.0 5.05752259 0.0 0.0 0.0 5.05752259" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-18.18464716 stress="-0.01257220198353802 -0.000827833144474255 -0.00394116683393312 -0.000827833144474255 -0.015727110764740978 -0.0060270192715572045 -0.00394116683393312 -0.0060270192715572045 -0.03867147348527831" free_energy=-18.18464716 dataset=MAD pbc="T T T" -H 0.22522382 0.11563601 0.02206577 -0.17245210 -0.09261004 -0.38360948 -H 2.62015295 2.54180363 4.88125503 0.00671664 0.17887960 2.51641395 -H 2.60620421 4.97336258 2.41880195 0.03083333 -0.17849678 0.22517332 -H 0.02145290 2.60965945 2.33410388 0.09634718 -0.23354112 0.35678734 -K 2.61937561 2.27428183 2.99316537 -0.37573864 0.68804793 -3.73630891 -Na 0.18175194 0.08055759 2.68910964 -0.13633873 -0.46389543 -0.67056332 -Na 4.78115791 2.18272449 5.01135343 0.52379693 0.74244016 0.67139200 -Na 2.48759119 0.06580469 4.69520400 0.02683539 -0.64082432 1.02071510 -32 -Lattice="5.59079004 0.0 0.38006604 0.0 9.00051269 0.0 -0.84802318 0.0 8.64302182" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-169.80516774 stress="-0.1271891213393494 -0.0035906178540587533 -0.03205353612285091 -0.0035906178540587533 -0.2210013092396761 -0.057095517206039115 -0.03205353612285091 -0.057095517206039115 -0.12136529082724212" free_energy=-169.80516774 dataset=MAD pbc="T T T" -O 0.93203375 1.21914168 3.11093535 5.99445706 -1.73741586 8.90922992 -O 0.36484313 2.98487666 7.49582328 0.55241996 5.20265923 0.79083430 -O 4.32538336 5.64957348 1.38649606 6.59306375 -3.88232152 7.41253278 -O 3.47667020 7.65087258 5.94920566 2.35740670 0.73486397 -0.18049367 -O 4.43127641 2.92526203 2.93009927 -0.51449163 -4.60374784 0.32536511 -O 4.08740028 1.75087576 7.70456137 0.36310180 5.16900686 -4.74173726 -O 0.71615208 7.01685082 1.79711868 13.89065915 7.49918883 -5.00090795 -O 0.38278936 6.23888016 6.11348640 -4.29182634 9.86892379 6.64824621 -O 0.53194428 1.52708207 6.04018828 0.55548864 0.91537951 -6.39992133 -O 0.80230891 3.04141779 1.43143789 1.74324588 -2.95477963 -1.54705135 -O 3.68353724 5.94752240 7.72980217 0.11004462 2.54596170 2.48055104 -O 4.22057530 7.63659795 3.62254934 1.70468918 -1.78851819 -3.75246122 -O 1.74863933 3.50718298 4.18092312 -0.59601334 -0.21230497 1.81261789 -O 1.82330839 0.98075860 8.67492152 -6.75663465 0.25085677 0.49840801 -O 3.09371978 7.80918638 0.33941357 3.52675699 0.12126834 1.18332914 -O 2.70963296 5.77666432 4.44991722 -1.15288322 -19.01168021 1.65613206 -O 5.27617214 0.75436420 1.85229192 -3.85582175 -9.27151137 -9.48284766 -O 4.90593128 3.67517476 5.55457673 -0.82110629 5.02775507 -4.87808637 -O -0.29723588 5.26121117 3.15018797 0.43351405 4.02659124 -1.98231962 -O -0.58518988 8.40392073 7.40629129 -0.36912281 25.84862536 20.24040238 -P 1.75551339 2.01860708 4.71424023 -0.48420028 -2.56867087 0.16689687 -P 1.35888774 2.42733558 8.68085880 -1.64949063 6.43883374 3.22517394 -P 3.48942767 6.32568885 0.49767995 -9.46526879 -1.18318412 -14.41600783 -P 2.86424500 7.06023023 4.29676798 1.31205068 22.04333454 0.81219336 -P -0.18006716 1.74107718 2.40018561 -0.30718834 14.20115569 -2.21599224 -P 4.90676776 2.85574639 6.65969773 2.10307125 -13.74260326 13.13063330 -P 5.11010236 6.53061747 2.39340963 -10.50168082 -8.78079218 13.69274327 -P -0.52989025 7.46344933 6.64719533 -5.00971801 -33.47957101 -26.93423652 -Zn 3.81430258 4.17853824 4.04981658 -1.42798677 0.78152170 -0.35881672 -Zn 3.37862076 0.31933540 8.42358422 2.09469999 -1.67918111 0.92878580 -Zn 1.37613908 8.40002044 0.15336615 0.73524288 1.13499393 4.35788214 -Zn 1.00851740 5.09324198 5.24704569 3.13352108 -6.91463814 -6.38107779 -42 -Lattice="6.7411392 3.8899743 -0.14664148 -6.7411392 3.8899743 0.14664148 -1.22313668 0.0 14.70740457" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-154.07791086 stress="-0.03897036435272892 0.010359715829402271 -0.007784278485959043 0.010359715829402271 -0.043541106114235464 0.010161933221738346 -0.007784278485959043 0.010161933221738346 -0.05461090943039181" free_energy=-154.07791086 dataset=MAD pbc="T T T" -Br 0.16472605 2.91395524 11.89472336 -0.20989472 -0.28026595 0.04233910 -Br 0.89874865 5.45577278 4.42221369 3.85446570 -0.01687732 2.46810876 -Br -1.40295249 2.45679204 10.38661337 -1.01281906 -0.07637266 -0.40029766 -Br -0.71024617 5.32192099 3.14000932 -4.48790409 -0.35866283 -3.29090855 -F -1.23022741 7.41388039 12.75155147 1.97480546 0.67922162 0.57559011 -F -0.53328999 0.12521679 5.65280259 10.89446559 -6.78447870 0.34771783 -F -0.68876635 7.53232241 8.95776993 -0.86379182 0.46557115 0.43413522 -F -0.40585210 0.26114261 1.82197680 2.49586332 1.17346912 -0.82531729 -F -2.31882377 5.60070269 14.62055445 -0.21299204 0.45494614 -1.67830988 -F -1.69283427 2.29796280 7.11116350 0.20385031 -1.27852239 -1.42088651 -F 0.59218485 5.78999739 7.64750428 -0.68104770 -2.79022076 -5.38937283 -F 1.30923984 2.04793310 0.26196486 -5.18103934 17.24765577 -26.39611173 -F -2.31146078 5.53643323 11.37119762 -0.96837000 0.49066401 2.38245759 -F -1.99257132 2.43543787 4.15153624 0.90564097 -1.62229584 1.83240173 -F 0.72220123 5.27783692 10.53716878 -0.94726426 -3.31762318 3.48285001 -F 1.14726729 2.27725786 3.08512613 -0.80302229 0.70048283 -1.15858184 -F -2.38517044 5.16945940 8.79751920 -0.60458048 0.14453960 -0.86772994 -F -1.94097865 2.61392456 1.18777778 -0.53463948 -0.69172431 -0.12941798 -F 0.93262151 5.61312547 13.45558080 -2.78164677 -2.07093579 -2.61260032 -F 1.42720363 2.36570705 6.14326579 1.14562463 0.51245942 1.48013680 -F 3.84481750 3.69157176 6.99900741 0.58116798 -0.37908227 -0.39786206 -F 3.54104917 3.91579424 14.08983986 -2.51884035 12.73926260 12.32379749 -F -4.57830597 3.48484612 0.36068486 0.01419970 0.80633922 1.30209147 -F -5.15718871 4.47098024 7.86435146 -2.99245233 -4.14927472 1.30256513 -F 2.20931859 2.44823814 13.28727483 -9.73597507 -3.39307727 1.39906654 -F 2.65803579 5.58017397 5.53213545 1.95101258 -0.04092117 0.90613821 -F -3.67553973 2.02988168 9.31704399 -1.97453019 0.15418959 -0.50199206 -F -3.44877472 5.73343713 1.66371913 0.55454691 0.24125570 -0.36446018 -F 2.02964077 2.93576909 8.99963149 1.04994880 -1.28595949 -1.76081256 -F 2.30866855 4.95506393 1.40602693 0.61986823 -0.41663274 -0.26895765 -F -3.78061388 2.98670297 13.21529754 -0.10561613 -1.67092470 2.21239974 -F -3.26837426 4.89445875 6.08882611 1.22879824 -0.45246944 -0.00684424 -F -4.72518619 3.96321859 10.45711816 -2.50407488 -1.33362832 -1.12857502 -F -4.38977884 4.06972453 3.32434544 -1.12865655 -0.30406279 -2.04850403 -F 3.40339129 4.01822158 11.46856769 -1.07517776 0.29803166 0.31401841 -F 3.85687933 3.67950347 4.15945121 1.63867314 1.17936426 1.53828932 -Sb 3.81343203 2.82739865 12.89953208 13.01089595 -11.21825534 -14.81013528 -Sb -1.90314270 1.02583967 5.62055026 -15.67046118 8.47289675 -1.87000929 -Sb 0.78103007 6.44131532 9.24006279 7.36395589 7.39229728 3.16217067 -Sb 1.49132412 1.23243446 1.50126680 4.41723612 -19.94517100 30.46522142 -Sb -3.86470213 5.68175707 7.67721464 0.24323313 6.03741635 -0.78596646 -Sb 3.40451427 5.65706705 0.02442258 2.84654384 4.68737590 0.14215782 -36 -Lattice="-2.03788717 7.7439462 0.00193556 -6.47869982 0.01825115 0.11903421 -2.91260701 3.57856653 7.01763406" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-192.35954772 stress="-0.031153216887584736 0.0643744411452593 -0.03844065111201503 0.0643744411452593 -0.2050245206399157 0.12401413717470718 -0.03844065111201503 0.12401413717470718 -0.11598453238395925" free_energy=-192.35954772 dataset=MAD pbc="T T T" -C -3.70952831 4.89528052 4.94422545 -1.62767600 -4.54894745 2.06612416 -C -7.30278011 6.21496552 2.16234459 -6.96292569 6.49622999 -4.23064592 -C -4.25799720 4.70409928 3.45057711 -2.50638755 -2.50537655 1.12787103 -C -7.31063611 6.46735499 3.56870476 1.29256103 16.87177856 -2.18422790 -C -3.71959167 6.25042383 4.86496831 2.31731082 8.34285233 -1.56075673 -C -7.89832753 4.89769741 2.34412805 7.08592326 8.11174110 6.34887019 -C -4.23218776 6.24565947 3.39018467 1.73663964 -2.57358787 0.66670737 -C -7.11111918 5.36306620 3.91016481 -3.01086493 -8.95386775 -3.92628485 -H -5.11323422 3.29193267 1.12102923 12.36247898 15.22093144 11.30875991 -H -5.94623830 7.83389087 5.75958073 -0.76120128 0.03995014 -1.27783621 -H -3.50710521 2.41907537 3.04090928 -42.40325752 96.89725442 -87.36454462 -H -7.57654184 8.34873568 4.07598119 -0.91779101 1.01867895 -0.32907960 -H -7.22531498 9.24115546 7.03078214 -0.66028042 -0.79850205 -0.83259335 -H -4.01319503 2.16067228 0.57635378 -0.07385627 -1.34136851 -1.92601201 -H -6.53263812 5.01022716 5.86683391 0.06613142 0.22417108 3.66133441 -H -5.11824669 6.41451466 1.17338619 -0.56934266 -2.31000172 -2.56141672 -H -2.51776632 4.31092487 0.13660239 -0.62064775 3.06980499 -2.41044738 -H -8.93197641 6.96824264 6.87803387 0.66471896 -1.16023886 0.97799945 -H -5.74092563 2.50820617 3.70470622 -2.64737349 -2.76851667 -0.65824820 -H -5.59333841 8.71061369 3.44338544 -0.13254214 3.92680534 -0.50956937 -O -3.62178644 4.15445322 6.02784233 0.62121298 0.79899364 -3.54957731 -O -7.88161730 7.15013305 1.37313678 2.57539588 -2.11573891 0.53270905 -O -4.87317294 3.63852764 2.82783500 2.70327055 6.02415374 2.81862181 -O -6.86127644 7.63961553 4.25854442 0.11191076 -2.12247628 -1.45614366 -O -5.56106483 2.78745917 0.75297333 -14.34970653 -13.80350199 -13.32641034 -O -5.74562836 8.59575514 6.31883531 1.81069386 -2.43191019 4.05782884 -O -9.61109600 7.45775006 5.70966283 -2.66846439 -5.36183333 -2.11790606 -O -1.68453846 3.96473934 1.65820232 -4.05329053 -9.83494700 -6.05879872 -O -3.34336808 2.03056658 3.38666119 43.56653790 -101.87834909 88.36558946 -O -8.60944654 9.40651555 3.73465048 4.31140970 2.00725584 -1.92328756 -O -6.32742476 5.10758518 7.05148611 0.59598645 0.24179018 -1.70487902 -O -5.31732029 5.64346196 0.13569961 1.83886506 3.23435884 3.84787472 -O -6.90296885 4.50355351 4.59811763 3.26843118 -8.59282353 10.12794029 -O -4.36563126 6.97834762 2.38479505 -0.66084314 1.00404063 0.14516382 -Sr -9.67878327 10.10581173 5.42288097 -2.70434154 -0.27322786 2.68548088 -Sr -1.11883510 1.37102321 1.19047775 0.40131439 -0.15557561 1.16979013 +Lattice="7.40019627 0.0 0.0 3.70009813 6.40875796 0.0 3.70009813 2.13625265 6.04223495" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-31.52743115 dataset=Alexandria index=194 pbc="T T T" +Pr 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 +Pb 5.55014720 3.20437898 0.00000000 0.00000000 0.00000000 0.00000000 +Pb 5.55014720 1.06812632 3.02111748 -0.00000000 -0.00000000 0.00000000 +Pb 3.70009813 4.27250531 3.02111748 0.00000000 -0.00000000 0.00000000 +Pb 3.70009814 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 +Pb 1.85004907 3.20437898 0.00000000 -0.00000000 0.00000000 0.00000000 +Pb 1.85004907 1.06812632 3.02111748 0.00000000 0.00000000 0.00000000 +Pb 7.40019627 4.27250531 3.02111748 -0.00000000 0.00000000 0.00000000 +7 +Lattice="4.03744366 0.0 0.0 0.0 5.30217204 -0.13362642 -2.01872183 -1.77668161 5.77977449" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-62.92335134 dataset=Alexandria index=195 pbc="T T T" +Hf 2.01872183 1.24654216 0.97265835 0.00000000 0.00188415 -0.00442391 +Hf 0.00000000 2.27894827 4.67348972 -0.00000000 -0.00188415 0.00442391 +Hf 2.01872183 -0.14356091 3.89773184 0.00000000 0.00598033 -0.00805192 +Hf 0.00000000 3.66905134 1.74841623 -0.00000000 -0.00598033 0.00805192 +Co 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 2.01872183 2.66871024 3.10205483 -0.00000000 -0.00234260 0.00146228 +Co 0.00000000 0.85678019 2.54409324 0.00000000 0.00234260 -0.00146228 8 -Lattice="3.72637777 2.15142521 2.38542506 -3.72637777 2.15142521 2.38542506 0.0 -4.30285041 2.38542506" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-32.39426782 stress="-0.15532686744345234 0.07444682339731218 0.028870181757429378 0.07444682339731218 -0.4461522409889356 -0.13359742177059236 0.028870181757429378 -0.13359742177059236 -0.22474526817786408" free_energy=-32.39426782 dataset=MAD pbc="T T T" -Ba -0.61723121 0.17873583 3.39967664 4.63026673 -2.06316612 0.59744168 -F 0.32519476 -2.96572822 3.68772693 -0.80884165 3.00025762 1.10560721 -F -2.19067809 1.59919924 3.53485672 -3.34656444 1.68926041 -0.23693406 -F -2.49703538 -1.21584318 3.67878426 -0.22383922 -0.48335804 -1.34197783 -F 2.46705183 -1.22526328 3.66094743 -4.96894542 2.99253023 -3.73860454 -F 0.01274779 3.10074546 4.00472735 3.69448681 -27.11884418 -15.27365428 -F 2.47831965 1.40348499 3.53704444 -3.26090866 -1.89628720 1.80743341 -Rh 3.54791867 -2.05629058 4.70252038 4.28434586 23.87960728 17.08068840 +Lattice="7.78188866 0.0 -0.0 0.0 7.78188866 0.0 -3.89094432 -3.89094433 5.50984415" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-18.11527598 dataset=Alexandria index=196 pbc="T T T" +Sr -0.00334799 1.94547216 4.13238311 -0.00013396 -0.00000000 0.00000000 +Sr 0.00334801 -1.94547216 4.13238311 0.00013396 -0.00000000 -0.00000000 +Sr 1.94547217 3.88759633 1.37746104 -0.00000000 -0.00013396 -0.00000000 +Sr 5.83641650 3.89429233 1.37746104 -0.00000000 0.00013396 0.00000000 +Sr 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 +Sr 3.89094433 0.00000000 2.75492208 0.00000000 -0.00000000 0.00000000 +H 3.89094433 3.89094433 0.00000000 0.00000000 -0.00000000 0.00000000 +H 0.00000000 3.89094433 2.75492208 -0.00000000 -0.00000000 0.00000000 10 -Lattice="2.74872269 1.58697578 4.57276128 -2.74872269 1.58697578 4.57276128 0.0 -3.17395157 4.57276128" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-73.32827129 stress="-0.10435627988786592 -0.059277596294332345 0.007352176961687444 -0.059277596294332345 -0.14466482156272392 -0.0313333112581142 0.007352176961687444 -0.0313333112581142 -0.10990016726874961" free_energy=-73.32827129 dataset=MAD pbc="T T T" -Na -0.28078334 -0.01329210 10.25925117 1.22213402 0.05353934 0.17576200 -Na -0.11476071 -0.14281932 2.88181507 0.50553527 0.76493662 1.07762053 -Nb 2.55542415 -1.36536859 9.22056852 1.04358181 -7.76049647 -8.63660131 -Nb -0.03027644 -0.04136239 6.62314144 -3.89125944 3.42048356 6.32229816 -O -0.46951663 1.61971210 7.64410299 1.28292440 -0.29298645 0.57390886 -O -1.51920650 0.50253984 5.61017782 -2.34618830 0.97910761 -2.73256314 -O 1.15891533 0.90704891 5.46030054 1.24146576 1.90158103 -1.01300876 -O -1.22472720 -1.05402784 7.66517016 -0.13637318 -1.56383585 1.79453615 -O 0.35192273 -1.58562656 5.52447038 2.21061661 2.51923146 1.99196566 -O 1.73202193 -0.46515265 7.75414772 -1.13243694 -0.02156085 0.44608185 +Lattice="6.29484284 0.0 0.0 0.0 6.29484284 0.0 0.0 0.0 6.75265477" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-47.60205142 dataset=Alexandria index=197 pbc="T T T" +Bi 0.94882443 1.62069825 2.36616852 0.00199029 -0.00350990 0.00122962 +Bi 5.34601841 4.67414459 2.36616852 -0.00199029 0.00350990 0.00122962 +Bi 1.62069825 5.34601841 4.38648625 -0.00350990 -0.00199029 -0.00122962 +Bi 4.67414459 0.94882443 4.38648625 0.00350990 0.00199029 -0.00122962 +Bi 2.19859699 4.76811967 1.01015887 -0.00199029 -0.00350990 -0.00122962 +Bi 4.09624585 1.52672317 1.01015887 0.00199029 0.00350990 -0.00122962 +Bi 1.52672317 2.19859699 5.74249590 0.00350990 -0.00199029 0.00122962 +Bi 4.76811967 4.09624585 5.74249590 -0.00350990 0.00199029 0.00122962 +Ru 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ru 3.14742142 3.14742142 3.37632739 -0.00000000 0.00000000 0.00000000 10 -Lattice="6.3746673 0.0 0.0 3.18784744 5.60246655 0.0 0.0 0.0 28.39176587" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-46.23906024 stress="-0.00015539308011852372 -8.13163157598361e-06 -4.280428206832564e-05 -8.13163157598361e-06 0.00012139506810608929 -8.949806041259144e-06 -4.280428206832564e-05 -8.949806041259144e-06 -0.002204573081484825" free_energy=-46.23906024 dataset=MAD pbc="T T T" -Ag 1.12281247 1.92112948 14.19554763 -0.00139502 -0.01212585 -0.00003948 -P 7.52153987 5.55766278 13.09208348 -0.01604426 0.04028372 0.00399317 -P 7.47572434 5.55730826 15.29918980 0.01305251 0.03354251 -0.00492530 -Se 3.30539624 5.31782612 12.55807127 -0.20677283 0.09752745 -0.22061051 -Se 3.47370181 1.97102297 12.49999989 0.03258369 -0.36248438 -0.27005557 -Se 6.20998197 3.81600535 12.50039255 0.15727812 0.20182667 -0.18692638 -Se 5.31702323 5.31784719 15.83310405 0.20696325 0.09808928 0.22418295 -Se 5.14776596 1.97091053 15.89176598 -0.03788028 -0.35398924 0.26836838 -Se 2.41216941 3.81566562 15.89032709 -0.16518719 0.20273749 0.18571000 -V 4.31213344 3.59764278 14.19558454 0.01740202 0.05459232 0.00030275 -24 -Lattice="10.08634487 0.0 0.0 -0.00035315 13.19432148 0.0 0.0 0.0 29.42702296" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-43.81272794 stress="-0.00043587838627385367 -2.2272201164801818e-07 2.800689974966336e-07 -2.2272201164801818e-07 -0.00023720537740104817 0.00023170906077423149 2.800689974966336e-07 0.00023170906077423149 -0.00019620454818710086" free_energy=-43.81272794 dataset=MAD pbc="T T T" -Br 7.02845413 4.21892150 12.49999992 -0.13683635 0.10222075 -0.01920580 -Br 4.79412298 2.95242537 16.08691037 -0.03267760 0.00577961 0.02368310 -Br 9.83704311 6.70401047 13.34004638 -0.03245261 -0.00636059 -0.02356574 -Br 2.84320210 3.71318910 12.54016693 -0.02787613 -0.00098527 -0.03673841 -Br 7.88610055 5.94193140 16.88667947 -0.02757420 0.00138852 0.03664842 -Br 1.98541643 5.43661369 16.92670581 -0.13763906 -0.10244479 0.01877170 -Br 8.10054769 10.81642978 12.50031627 0.13746187 0.10220829 -0.01879646 -Br 3.05744170 12.03423570 16.92702304 0.13698883 -0.10250905 0.01917771 -Br 5.29215232 0.10647422 13.34023501 0.03275768 -0.00608152 -0.02375396 -Br 0.24887582 9.54904514 16.08702307 0.03237507 0.00617268 0.02354130 -Br 7.24268163 12.53995399 16.88681895 0.02788902 0.00118688 0.03678250 -Br 2.19978903 10.31108384 12.54021695 0.02757291 -0.00111752 -0.03658504 -Hg 6.98229537 1.61143832 15.49366100 0.07479142 0.02024771 -0.03616396 -Hg 1.93901932 8.04516825 13.93291791 0.07455705 -0.02078415 0.03639812 -Hg 10.02091768 4.69922739 15.54542548 0.01999251 -0.15461762 0.02803063 -Hg 4.97771939 4.95660216 13.88109074 0.01929608 0.15561336 -0.02750132 -Hg 3.10395058 1.44745361 13.93334078 -0.07482489 -0.02033705 0.03629576 -Hg 8.14687227 8.20794633 15.49406503 -0.07456497 0.02071652 -0.03632306 -Hg 0.06500902 11.55380011 13.88158629 -0.01985644 0.15505149 -0.02789564 -Hg 5.10822264 11.29646308 15.54595870 -0.01942094 -0.15515878 0.02765455 -Te 9.17999752 2.49475315 14.10519694 0.09716553 -0.16719268 -0.13409655 -Te 4.13647768 7.16104501 15.32142934 0.09704404 0.16638441 0.13413339 -Te 0.90630775 0.56394813 15.32186368 -0.09706013 0.16708953 0.13384402 -Te 5.94936106 9.09199727 14.10565012 -0.09710867 -0.16647075 -0.13433526 -5 -Lattice="3.62341352 0.0 0.0 -1.81170676 3.13796816 0.0 0.0 0.0 29.20616513" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-28.03603584 stress="-0.0003937241199319341 0.0 0.0 0.0 -0.0003937241199319341 -0.0 0.0 -0.0 -0.0006352626026285354" free_energy=-28.03603584 dataset=MAD pbc="T T T" -Ca 0.00000000 0.00000000 14.60308256 -0.00000000 -0.00000000 0.00000000 -H 1.81170678 1.04598938 12.50000006 -0.00000000 -0.00000000 -0.10152037 -H -0.00000002 2.09197878 16.70616507 -0.00000000 -0.00000000 0.10152037 -O 1.81170678 1.04598938 13.46717565 0.00000000 -0.00000000 0.05639457 -O -0.00000002 2.09197878 15.73898948 -0.00000000 0.00000000 -0.05639457 -20 -Lattice="6.41395533 0.0 0.0 0.0 11.56875448 0.0 2e-08 0.0 28.84885579" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-127.3329677 stress="0.00046383249533933033 0.0 0.0 0.0 0.00020355439953752196 0.0 0.0 0.0 0.0004529693921245865" free_energy=-127.3329677 dataset=MAD pbc="T T T" -Si 0.48407976 10.69964706 14.42432952 -0.01028911 0.01316233 0.00000000 -Si 3.69105742 6.65348466 14.42432952 -0.01028911 -0.01316233 0.00000000 -Ta 1.27414000 5.39678660 14.42441780 0.11559410 0.04745829 0.00000000 -Ta 4.48111766 0.38759064 14.42441780 0.11559410 -0.04745829 0.00000000 -Ta 2.99797689 9.40171969 14.42443165 -0.01369077 0.02167666 0.00000000 -Ta 6.20495455 7.95141203 14.42443165 -0.01369077 -0.02167666 0.00000000 -Ta 1.05550603 1.89996790 14.42444232 -0.07687471 -0.06389536 0.00000000 -Ta 4.26248369 3.88440934 14.42444232 -0.07687471 0.06389536 0.00000000 -Te 1.89704936 7.59660956 16.30810153 -0.01979425 -0.02090272 -0.02793252 -Te 5.10399982 9.75648769 12.54070637 -0.01979425 0.02090272 0.02793252 -Te 1.89702216 7.59664403 12.54070637 -0.01979425 -0.02090272 0.02793252 -Te 5.10402702 9.75652216 16.30810153 -0.01979425 0.02090272 -0.02793252 -Te 2.23757195 3.67671734 16.34885573 -0.00405389 0.02117971 -0.05125904 -Te 5.44456463 2.10767702 12.50000006 -0.00405389 -0.02117971 0.05125904 -Te 2.23758696 3.67670022 12.50000006 -0.00405389 0.02117971 0.05125904 -Te 5.44454962 2.10765990 16.34885573 -0.00405389 -0.02117971 -0.05125904 -Te 2.27875442 0.03945304 16.25404079 0.01647837 -0.03120481 -0.03968981 -Te 5.48574799 5.74489887 12.59476105 0.01647837 0.03120481 0.03968981 -Te 2.27877033 0.03947837 12.59476105 0.01647837 -0.03120481 0.03968981 -Te 5.48573209 5.74492420 16.25404079 0.01647837 0.03120481 -0.03968981 -24 -Lattice="6.53091962 0.0 0.0 -0.00075367 12.59900121 0.0 0.0 0.0 30.12225109" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-130.21829405 stress="0.000623032952198225 8.215074311487544e-08 4.8282629390368895e-06 8.215074311487544e-08 0.0009404106641174626 0.00011464797177497299 4.8282629390368895e-06 0.00011464797177497299 0.0006596100244380748" free_energy=-130.21829405 dataset=MAD pbc="T T T" -Lu 2.09863478 2.25700826 14.65251118 0.00083842 -0.02686181 -0.04410628 -Lu 1.16650563 8.55637607 14.65266812 -0.00078367 -0.02716616 -0.04416052 -Lu 4.43201476 5.89562853 15.46974111 -0.00092107 0.02577331 0.04405634 -Lu 5.36319183 12.19526521 15.46959743 0.00082511 0.02629630 0.04416358 -P 1.49750605 5.38877172 13.69127672 0.05983986 -0.07438510 -0.08799929 -P 1.76627390 11.68816070 13.69133545 -0.05970929 -0.07385132 -0.08849965 -P 5.03313801 2.76377133 16.43099757 -0.05976131 0.07323523 0.08795399 -P 4.76344485 9.06338054 16.43093491 0.05961950 0.07267222 0.08843423 -S 6.28046547 6.48798305 13.45782596 0.05697345 -0.01276081 0.01878235 -S 3.51513104 0.18803581 13.45776752 -0.05475440 -0.01273613 0.01847343 -S 0.25009324 1.66436964 16.66445074 -0.05689989 0.01347462 -0.01887219 -S 3.01542467 7.96430075 16.66449893 0.05468572 0.01361178 -0.01855360 -S 1.77510700 4.82275025 15.67342928 0.02660151 0.01833512 -0.07088296 -S 1.48898310 11.12223045 15.67349073 -0.02449294 0.01804808 -0.07085566 -S 4.75554844 3.32960886 14.44881729 -0.02655217 -0.01714525 0.07095754 -S 5.04072672 9.62917939 14.44876337 0.02444788 -0.01710329 0.07093908 -S 2.93800718 6.81848206 13.29191531 -0.08791245 -0.01681364 0.06427474 -S 0.32723775 0.51950003 13.29202616 0.08514760 -0.01705101 0.06437827 -S 3.59253466 1.33415170 16.83038669 0.08792269 0.01661479 -0.06417198 -S 6.20330691 7.63310010 16.83026168 -0.08503750 0.01691484 -0.06426545 -S 1.58391076 3.76224785 12.50022604 -0.00956477 0.09582250 0.12513801 -S 1.67809359 10.06192043 12.50000012 0.01284563 0.09556034 0.12514938 -S 4.94681050 4.39028475 17.62201300 0.00961840 -0.09539533 -0.12519496 -S 4.85159382 10.68959171 17.62225097 -0.01297633 -0.09508928 -0.12513839 -38 -Lattice="6.18625934 0.0 0.0 2.61616254 6.7190507 0.0 0.0 0.0 32.29975779" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-229.17338716 stress="-0.0006908830559812399 8.518343622555999e-05 0.00012692636215004742 8.518343622555999e-05 -0.0006135833885212564 -0.0001292630833026321 0.00012692636215004742 -0.0001292630833026321 -0.0005882564180279918" free_energy=-229.17338716 dataset=MAD pbc="T T T" -C 3.25939337 3.74974665 18.27560574 0.10410072 0.18501045 0.09107364 -C 3.82869655 5.17767427 18.27837286 -0.00429938 -0.02234143 0.07700538 -C 5.29501043 5.20280217 18.75743834 -0.04236607 0.05784330 0.04741419 -C 5.81903354 6.65501983 18.74301618 -0.07957823 -0.17860569 0.01231256 -C 5.54302851 2.96930405 14.02415205 -0.10410072 -0.18501045 -0.09107364 -C 4.97372533 1.54137643 14.02138493 0.00429938 0.02234143 -0.07700538 -C 3.50741145 1.51624853 13.54231945 0.04236607 -0.05784330 -0.04741419 -C 2.98338834 0.06403087 13.55674161 0.07957823 0.17860569 -0.01231256 -H 3.04721743 2.13499428 19.39652910 -0.01298640 -0.03754876 0.02537167 -H 4.25534952 5.24398720 16.36686059 0.03470828 -0.02696995 -0.05707112 -H 6.11484704 3.45752828 18.18612216 0.01509867 -0.05966016 -0.00190845 -H 3.21498258 5.78148794 18.96133121 -0.00620744 0.00408433 0.00618147 -H 5.32628145 4.84409208 19.79975766 -0.00019835 -0.00246431 0.01131036 -H 5.51402989 1.25055267 18.36071786 -0.04783034 -0.02024385 -0.01521178 -H 0.82911513 1.42864198 18.89708538 0.05529003 -0.01047242 0.03236944 -H 4.54707236 1.47506350 15.93289720 -0.03470828 0.02696995 0.05707112 -H 2.68757484 3.26152242 14.11363563 -0.01509867 0.05966016 0.00190845 -H 5.58743930 0.93756276 13.33842658 0.00620744 -0.00408433 -0.00618147 -H 3.47614043 1.87495862 12.50000013 0.00019835 0.00246431 -0.01131036 -H 3.28839199 5.46849803 13.93903993 0.04783034 0.02024385 0.01521178 -H 7.97330675 5.29040872 13.40267241 -0.05529003 0.01047242 -0.03236944 -H 5.75520445 4.58405642 12.90322869 0.01298640 0.03754876 -0.02537167 -Na 1.25009585 1.50762436 16.10386401 -0.00258115 0.00576814 -0.00346360 -Na 7.55232603 5.21142634 16.19589378 0.00258115 -0.00576814 0.00346360 -O 2.73546278 3.27242636 17.26220051 -0.12210321 -0.11024663 -0.22850249 -O 3.39980946 3.14424475 19.42762795 0.01784026 -0.04974213 0.11234101 -O 3.70743525 5.77051344 16.98331988 -0.03963868 0.05781930 -0.03394054 -O 6.09959932 4.41728817 17.90368081 0.04873139 -0.00694349 -0.06126507 -O 4.23119835 0.18585600 18.06050130 0.18383856 0.04937502 -0.11638658 -O 2.53547844 0.77944717 19.43423035 -0.09901091 0.13881356 0.09839643 -O 6.33489351 1.81333955 18.30163191 -0.00369669 0.03424568 -0.02532594 -O 6.06695910 3.44662434 15.03755728 0.12210321 0.11024663 0.22850249 -O 5.40261242 3.57480595 12.87212984 -0.01784026 0.04974213 -0.11234101 -O 5.09498663 0.94853726 15.31643791 0.03963868 -0.05781930 0.03394054 -O 2.70282256 2.30176253 14.39607698 -0.04873139 0.00694349 0.06126507 -O 2.46752837 4.90571115 13.99812588 0.00369669 -0.03424568 0.02532594 -O 4.57122353 6.53319470 14.23925649 -0.18383856 -0.04937502 0.11638658 -O 6.26694344 5.93960353 12.86552744 0.09901091 -0.13881356 -0.09839643 -38 -Lattice="6.18625934 0.0 0.0 2.61616254 6.7190507 0.0 0.0 0.0 32.29975779" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-229.17338716 stress="-0.0006908826253171102 8.518366716139765e-05 0.00012692648698022996 8.518366716139765e-05 -0.0006135829328910902 -0.00012926320813281463 0.00012692648698022996 -0.00012926320813281463 -0.0005882561496430993" free_energy=-229.17338716 dataset=MAD pbc="T T T" -C 3.25939337 3.74974665 18.27560574 0.10410073 0.18501043 0.09107364 -C 3.82869655 5.17767427 18.27837286 -0.00429938 -0.02234143 0.07700537 -C 5.29501043 5.20280217 18.75743834 -0.04236605 0.05784329 0.04741414 -C 5.81903354 6.65501983 18.74301618 -0.07957822 -0.17860570 0.01231254 -C 5.54302851 2.96930405 14.02415205 -0.10410073 -0.18501043 -0.09107364 -C 4.97372533 1.54137643 14.02138493 0.00429938 0.02234143 -0.07700537 -C 3.50741145 1.51624853 13.54231945 0.04236605 -0.05784329 -0.04741414 -C 2.98338834 0.06403087 13.55674161 0.07957822 0.17860570 -0.01231254 -H 3.04721743 2.13499428 19.39652910 -0.01298640 -0.03754876 0.02537167 -H 4.25534952 5.24398720 16.36686059 0.03470829 -0.02696995 -0.05707113 -H 6.11484704 3.45752828 18.18612216 0.01509864 -0.05966017 -0.00190842 -H 3.21498258 5.78148794 18.96133121 -0.00620744 0.00408433 0.00618147 -H 5.32628145 4.84409208 19.79975766 -0.00019835 -0.00246431 0.01131036 -H 5.51402989 1.25055267 18.36071786 -0.04783032 -0.02024384 -0.01521180 -H 0.82911513 1.42864198 18.89708538 0.05529001 -0.01047242 0.03236942 -H 4.54707236 1.47506350 15.93289720 -0.03470829 0.02696995 0.05707113 -H 2.68757484 3.26152242 14.11363563 -0.01509864 0.05966017 0.00190842 -H 5.58743930 0.93756276 13.33842658 0.00620744 -0.00408433 -0.00618147 -H 3.47614043 1.87495862 12.50000013 0.00019835 0.00246431 -0.01131036 -H 3.28839199 5.46849803 13.93903993 0.04783032 0.02024384 0.01521180 -H 7.97330675 5.29040872 13.40267241 -0.05529001 0.01047242 -0.03236942 -H 5.75520445 4.58405642 12.90322869 0.01298640 0.03754876 -0.02537167 -Na 1.25009585 1.50762436 16.10386401 -0.00258116 0.00576814 -0.00346359 -Na 7.55232603 5.21142634 16.19589378 0.00258116 -0.00576814 0.00346359 -O 2.73546278 3.27242636 17.26220051 -0.12210322 -0.11024663 -0.22850249 -O 3.39980946 3.14424475 19.42762795 0.01784026 -0.04974214 0.11234101 -O 3.70743525 5.77051344 16.98331988 -0.03963869 0.05781931 -0.03394054 -O 6.09959932 4.41728817 17.90368081 0.04873129 -0.00694339 -0.06126500 -O 4.23119835 0.18585600 18.06050130 0.18383856 0.04937501 -0.11638658 -O 2.53547844 0.77944717 19.43423035 -0.09901091 0.13881357 0.09839644 -O 6.33489351 1.81333955 18.30163191 -0.00369667 0.03424564 -0.02532597 -O 6.06695910 3.44662434 15.03755728 0.12210322 0.11024663 0.22850249 -O 5.40261242 3.57480595 12.87212984 -0.01784026 0.04974214 -0.11234101 -O 5.09498663 0.94853726 15.31643791 0.03963869 -0.05781931 0.03394054 -O 2.70282256 2.30176253 14.39607698 -0.04873129 0.00694339 0.06126500 -O 2.46752837 4.90571115 13.99812588 0.00369667 -0.03424564 0.02532597 -O 4.57122353 6.53319470 14.23925649 -0.18383856 -0.04937501 0.11638658 -O 6.26694344 5.93960353 12.86552744 0.09901091 -0.13881357 -0.09839644 +Lattice="7.13489016 -0.15173994 0.0 -2.88948522 6.52537798 0.0 -2.12270247 -3.18681902 6.03182231" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-54.25907482 dataset=Alexandria index=198 pbc="T T T" +Tm 1.54935131 0.51904977 4.62925244 0.00455586 -0.00203740 0.00265766 +Tm 2.00461734 4.81653309 1.40257590 -0.00363567 0.00341888 -0.00265766 +Tm 3.81378163 -2.61045692 5.02975084 -0.00386649 -0.00085645 -0.00557186 +Tm -1.75580405 5.70010429 1.00207147 0.00069967 -0.00389791 0.00557186 +Tm -0.31106144 2.43741530 2.01383969 0.00069967 -0.00389791 -0.00557186 +Tm -2.64314867 3.99079103 4.01798262 -0.00386649 -0.00085645 0.00557186 +Tm -2.01809377 0.59491974 4.41848103 0.00455586 -0.00203740 -0.00265766 +Tm 3.44935995 1.55384410 1.61333525 -0.00363567 0.00341888 0.00265766 +Rh 1.40146909 2.10402938 0.00000000 0.00224663 0.00337287 0.00000000 +Rh 2.84621170 -1.15865961 3.01591115 0.00224663 0.00337287 0.00000000 +8 +Lattice="3.69135241 0.0 0.0 0.0 3.69135241 0.0 -1.84567621 -1.8456762 8.16815595" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-56.00558923 dataset=Alexandria index=199 pbc="T T T" +V 1.84567434 1.84567803 2.04819623 0.00000000 0.00000000 -0.00635946 +V 1.84567435 0.00000185 8.14350642 -0.00000000 -0.00000000 0.00239509 +V 0.00000186 -0.00000182 6.11995972 -0.00000000 -0.00000000 0.00635946 +V 1.84567620 0.00000000 4.08407797 0.00000000 0.00000000 -0.00000000 +V 1.84567805 -0.00000185 0.02464953 0.00000000 0.00000000 -0.00239509 +Ga 0.00000186 -0.00000183 1.96374337 0.00000000 0.00000000 -0.01936256 +Ga 1.84567434 1.84567804 6.20441258 -0.00000000 -0.00000000 0.01936256 +Ga -0.00000000 1.84567621 4.08407797 0.00000000 0.00000000 -0.00000000 +17 +Lattice="28.94633651 0.0 0.0 0.0 30.56897132 0.0 0.0 0.0 29.89174476" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-88.52043811 stress="3.87068311913293e-05 -3.2836579511271825e-06 6.785094638674683e-06 -3.2836579511271825e-06 5.4455113666829014e-05 1.6873451808640948e-05 6.785094638674683e-06 1.6873451808640948e-05 4.397004617682161e-05" free_energy=-88.52043811 dataset=MAD index=0 pbc="T T T" +C 13.95988747 13.58879914 16.76739579 0.00855078 0.05821125 -0.11469502 +C 14.73049077 17.36998159 13.22982498 -0.09518154 -0.01662213 0.06410301 +C 15.81783616 13.77202069 14.77746468 -0.10419176 0.02781258 0.02770622 +H 12.95690733 13.84157672 17.12933132 0.01537170 -0.01986794 -0.00605041 +H 14.09573032 12.49999994 16.72529955 -0.00968571 0.02351240 0.01000899 +H 14.30465831 18.06897138 12.50000009 0.00901860 -0.00319165 0.00347427 +H 14.72474665 14.06840399 17.39174467 -0.03968098 -0.01567707 0.00376440 +H 15.19026193 16.51568797 12.71830190 -0.00424857 0.03949591 -0.01287089 +H 15.44979044 17.87727642 13.88187453 -0.00644826 0.00257859 -0.01856433 +H 15.87586575 12.68043880 14.66946102 0.00994905 0.01802777 0.01367031 +H 16.10559169 14.25822752 13.83732417 0.00383998 -0.05063467 0.01838294 +H 16.44633639 14.13217759 15.60237281 0.00046665 -0.00628358 -0.04032341 +N 14.13286528 15.84920981 15.39421119 -0.08855289 -0.08669908 -0.18686977 +O 12.50000012 15.97738856 13.37315260 0.29698415 0.25954537 0.31658247 +O 12.82680281 17.93222536 14.94115845 0.19860242 -0.45001871 -0.26473786 +S 13.36710790 16.77451117 14.24573359 -0.30348694 0.09463281 0.05578198 +S 14.08684524 14.25896454 15.09272963 0.10869332 0.12517815 0.13063708 +18 +Lattice="30.14649837 0.0 0.0 0.0 31.55624046 0.0 0.0 0.0 28.99832886" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-110.03773179 stress="3.353938592186453e-05 4.83907323284292e-06 -5.17268189562138e-06 4.83907323284292e-06 3.9408595269897976e-05 5.255587861340487e-06 -5.17268189562138e-06 5.255587861340487e-06 5.082148805750443e-05" free_energy=-110.03773179 dataset=MAD index=1 pbc="T T T" +C 13.22838628 14.17041530 14.17266558 0.15184374 -0.12549253 0.02442612 +C 14.31829284 15.08778645 13.73274382 0.12423714 0.07573971 -0.08640872 +C 16.01297372 16.48177737 13.80463676 -0.10929044 -0.10085316 -0.09395126 +C 16.98850959 17.47562570 14.33753528 -0.15435796 0.09741150 0.04767726 +H 12.49999986 14.06268261 13.35374581 0.01147965 -0.00047096 0.01608386 +H 12.73036131 14.58060161 15.06101807 -0.02059478 -0.01335261 -0.03783205 +H 14.19417850 12.49999991 13.80134893 -0.02791742 0.00744819 0.08195121 +H 15.05018862 17.01984157 16.18782614 -0.01385426 -0.08496501 -0.00975308 +H 15.39159591 15.41319156 16.49832894 -0.03517123 0.06075622 -0.01424311 +H 15.80506146 19.05624055 14.27892096 0.04771043 -0.01095297 0.06907416 +H 17.60963266 17.03976018 15.13404456 0.00934979 0.00750249 -0.01739422 +H 17.64649851 17.79981243 13.51732219 -0.01269610 -0.02589372 0.01048306 +N 14.80278475 15.20499484 12.49999992 0.00791729 0.07135497 0.22497683 +N 14.79667918 16.05143198 15.96123146 0.08787247 0.01656946 -0.04680289 +N 15.05952861 15.86813661 14.58997995 0.02077528 -0.01571935 -0.10873252 +N 15.86005018 16.10005321 12.54167226 -0.07301832 0.00698468 0.23479151 +O 13.75373152 12.88238802 14.58387261 -0.06029565 0.16067099 -0.13256814 +O 16.31722002 18.59950152 14.97303946 0.04601039 -0.12673790 -0.16177802 +15 +Lattice="28.04343004 0.0 0.0 0.0 30.34417322 0.0 0.0 0.0 30.12920768" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-85.93437767 stress="2.0131781715735296e-05 2.125680749416663e-05 -4.142040218191655e-06 2.125680749416663e-05 4.900949681864188e-05 -4.518808916575598e-06 -4.142040218191655e-06 -4.518808916575598e-06 6.232008924842752e-05" free_energy=-85.93437767 dataset=MAD index=2 pbc="T T T" +C 13.62993512 14.14371226 14.43485097 -0.00018776 -0.00142120 0.00969440 +C 14.73929564 16.23680205 14.29523162 -0.03590492 -0.05965199 -0.00550298 +C 15.03771839 17.03505074 16.98651888 0.02222448 0.01886217 -0.13941798 +H 13.13457008 13.47445878 16.28027941 -0.00192234 -0.02720964 -0.10758604 +H 12.49999998 12.49999996 14.99443985 0.06166552 0.06670067 0.05770715 +H 13.27144698 12.97762362 12.77229207 0.02281505 0.09297581 -0.00081701 +H 13.95595290 16.91704953 17.11589460 0.02335839 0.02011545 0.02527391 +H 13.96289617 14.62265347 12.49999996 -0.03121271 -0.06529178 0.04566101 +H 15.41037828 17.84417326 17.62920772 0.00022387 -0.01679394 -0.02622549 +H 15.54343006 16.09363035 17.23001651 0.00013911 0.03269065 0.02082784 +N 13.18147693 13.18258212 15.30900474 0.01109886 0.12765681 -0.10321915 +N 14.15250369 15.23817683 14.99655883 0.01912580 -0.02773647 -0.25660825 +N 13.52481096 13.89893735 13.11386690 0.05803328 0.05713168 0.18701178 +S 14.94602732 16.47493614 12.62788368 -0.04138999 -0.06446821 0.23672996 +S 15.41360804 17.53644177 15.27848958 -0.10806664 -0.15356001 0.05647085 +11 +Lattice="29.65040663 0.0 0.0 0.0 29.31429491 0.0 0.0 0.0 26.59352822" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-71.22097267 stress="2.9954050868646905e-05 2.9852513998187033e-07 8.592148843818655e-06 2.9852513998187033e-07 3.2287108255374694e-05 -1.2982401396928437e-06 8.592148843818655e-06 -1.2982401396928437e-06 7.91934536759407e-06" free_energy=-71.22097267 dataset=MAD index=3 pbc="T T T" +C 13.53317795 14.61863580 12.85393559 0.18143225 -0.13045382 0.07299846 +C 14.17171754 15.85429020 13.01183679 0.03926553 -0.10791311 0.02095341 +C 15.39418483 13.46960573 13.55341213 -0.18683377 0.09903457 -0.07833251 +C 15.49269920 15.87123416 13.46731665 -0.05785984 -0.10963852 -0.01470797 +C 16.11913994 14.65237773 13.74171665 -0.11401692 -0.00264063 -0.03911732 +H 12.50000004 14.57265398 12.49999993 -0.01418610 -0.00799114 -0.00598631 +H 13.64191222 16.77863294 12.78135574 -0.01154862 0.01540560 0.00040327 +H 15.85442586 12.49999995 13.76031244 0.00884161 -0.01403458 0.00434121 +H 16.02255434 16.81429496 13.60675583 0.00735049 0.00692661 -0.00847189 +H 17.15040659 14.61620389 14.09352829 0.00766592 -0.01390608 0.01429907 +N 14.11902403 13.43318565 13.11735220 0.13988944 0.26521109 0.03362058 +40 +Lattice="31.89921781 0.0 0.0 0.0 31.17085743 0.0 0.0 0.0 31.47981364" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-230.91376296 stress="3.369740844991364e-05 1.7729381162618947e-06 5.8406107532186505e-06 1.7729381162618947e-06 3.3954234067425483e-05 1.855251138614043e-06 5.8406107532186505e-06 1.855251138614043e-06 3.155398683495757e-05" free_energy=-230.91376296 dataset=MAD index=4 pbc="T T T" +C 13.15755522 14.94987550 14.79468670 0.08299657 0.03488273 0.03000163 +C 13.77510143 17.68239672 16.37291141 0.06770472 -0.06411091 -0.00838841 +C 14.52789107 15.44518791 15.16441868 0.04770526 0.07156600 0.02825144 +C 14.84061761 16.67520958 16.01612896 0.02167506 -0.05014114 -0.07779823 +C 15.13028515 17.57686996 13.49490911 0.01909819 -0.06056935 0.06426614 +C 15.39107402 16.58636266 14.59448169 -0.02191995 -0.03260562 0.07150058 +C 15.80127882 14.58012025 15.41253879 0.01484876 0.05326335 -0.00098766 +C 15.88622675 13.18889755 14.83527614 -0.00762284 0.07421102 0.03413136 +C 15.95770206 16.33359756 17.01917499 0.05514327 -0.06458409 -0.03200414 +C 16.00033313 16.99553378 18.37428621 -0.01280487 -0.03616926 -0.08722760 +C 16.38197250 14.87799239 16.82915150 0.00758668 0.09195233 -0.02753983 +C 16.66342089 13.88803962 17.92398731 -0.02935473 0.05808335 -0.07327652 +C 16.68777818 15.75194032 14.82610166 -0.03008004 -0.00286617 0.02679776 +C 17.24571846 16.01763260 16.25876529 -0.07678826 -0.04177544 0.03438682 +C 17.63054106 15.51182590 13.67296713 -0.04693038 0.01234811 0.06016630 +C 18.62417968 16.48092007 16.64202258 -0.08765200 -0.03528365 -0.04533917 +H 12.50000006 15.78080827 14.49808987 -0.01864061 -0.04305824 0.00030367 +H 12.67574114 14.42890169 15.63893500 -0.00803560 0.00881030 -0.02351912 +H 13.04869085 17.80481683 15.55710354 -0.00591336 0.01895739 0.04848916 +H 13.20096846 14.24391481 13.94982390 -0.02313449 0.02740559 0.00951066 +H 13.21626509 17.37792539 17.27144508 -0.01550775 0.01240176 -0.02100979 +H 14.09851325 17.95650046 13.54101602 0.02805006 0.00836211 -0.05156110 +H 14.21719397 18.67085734 16.57363898 -0.04186820 0.00847348 0.00133029 +H 15.07101130 16.81989878 18.93798799 0.02604961 0.00068137 0.01424699 +H 15.18664820 12.50000009 15.33508964 0.02005449 0.00496452 -0.00484624 +H 15.27461859 17.12633512 12.49999999 -0.00387803 0.03103966 0.00742108 +H 15.63898262 13.19355853 13.76258512 0.00632238 -0.04404470 0.01127250 +H 15.73395456 13.44437670 18.31700837 0.01624918 -0.00289018 0.01401566 +H 15.80500114 18.44573236 13.57141923 -0.01856547 -0.00517756 -0.01965486 +H 16.13617212 18.08465601 18.28253168 -0.00356615 -0.00969115 0.03444738 +H 16.83202516 16.60885275 18.97981365 -0.03575715 0.04178788 0.03171790 +H 16.90030034 12.77590863 14.94686137 -0.02283491 -0.03153930 -0.01828055 +H 17.07999629 15.17103461 12.78263206 0.05202592 -0.00102420 -0.01267345 +H 17.18534537 14.36734579 18.76576886 -0.00749889 -0.05691542 0.00641150 +H 17.30099885 13.06442421 17.56508879 -0.00817941 0.00126659 0.03244052 +H 18.16890543 16.43324113 13.39886641 0.00042196 -0.02650763 -0.00569013 +H 18.38156572 14.74647537 13.92120403 0.00692560 0.01722513 -0.02619977 +H 18.71873152 16.56856597 17.73507915 0.05620652 -0.00369294 -0.04040280 +H 18.85503049 17.46888632 16.21172627 -0.00443537 0.00301721 0.00893873 +H 19.39921775 15.77785951 16.29684863 0.00190425 0.03194708 0.00635131 32 -Lattice="5.83240637 0.0 0.0 0.0 12.64587867 0.0 0.0 0.0 31.64536642" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-175.43413308 stress="-0.0011271990906334913 -0.0 -0.0 -0.0 -0.0002789413378013511 -0.0002834876468071353 -0.0 -0.0002834876468071353 -0.0004665344945719982" free_energy=-175.43413308 dataset=MAD pbc="T T T" -H 2.91620319 10.15963531 15.58080343 0.00000000 0.08299309 0.01287721 -H 2.91620319 2.32936642 19.14536630 0.00000000 0.01325699 0.10567141 -H 2.91620319 0.29142857 18.20894415 0.00000000 -0.04397659 0.06920731 -H 2.91620319 5.02666545 18.30257488 0.00000000 -0.05476434 0.05838170 -H 4.71382875 4.35434845 12.90204120 -0.04831268 0.01532718 -0.08007101 -H 4.71373601 10.70008147 18.74341319 -0.04819315 -0.01495681 0.08099300 -H 1.11867036 10.70008147 18.74341319 0.04819315 -0.01495681 0.08099300 -H 1.11857762 4.35434845 12.90204120 0.04831268 0.01532718 -0.08007101 -H 2.91620319 4.89459101 16.06464874 0.00000000 -0.08233218 -0.01244787 -H 2.91620319 0.07896694 12.50000012 0.00000000 -0.01306235 -0.10556310 -H 2.91620319 2.11686078 13.43646341 0.00000000 0.04446893 -0.06925806 -H 2.91620319 10.02730732 13.34291749 0.00000000 0.05516774 -0.05869048 -O 1.60705804 6.61826777 17.10765850 0.54089687 -0.52919567 0.19645635 -O 1.60703967 8.43584373 14.53803165 0.54197859 0.53014846 -0.19677672 -O 4.22536670 8.43584373 14.53803165 -0.54197859 0.53014846 -0.19677672 -O 4.22534833 6.61826777 17.10765850 -0.54089687 -0.52919567 0.19645635 -O 0.00000000 5.67870289 14.54805595 0.00000000 -0.46808192 -0.61822274 -O 0.00000000 9.37558515 17.09763673 0.00000000 0.46536507 0.61824360 -O 4.22309655 2.02284879 17.17580174 -0.52813538 -0.12422190 0.57115894 -O 4.22312081 0.38547344 14.46956278 -0.52859746 0.12348459 -0.57130776 -O 1.60928556 0.38547344 14.46956278 0.52859746 0.12348459 -0.57130776 -O 1.60930982 2.02284879 17.17580174 0.52813538 -0.12422190 0.57115894 -O 0.00000000 3.06249379 14.56826626 0.00000000 0.54497133 -0.68620007 -O 0.00000000 11.99154208 17.07682990 0.00000000 -0.54589929 0.68882466 -P 2.91620319 5.83413768 17.13175993 0.00000000 0.91009715 -0.03740310 -P 2.91620319 1.67842425 17.87994816 0.00000000 0.50927383 -0.91623066 -P 0.00000000 4.36698800 13.78550578 0.00000000 -0.08652395 1.03652683 -P 0.00000000 10.68728372 17.86012614 0.00000000 0.08963719 -1.04126553 -P 2.91620319 9.21999822 14.51381915 0.00000000 -0.91168471 0.03755624 -P 2.91620319 0.72988041 13.76543345 0.00000000 -0.50951380 0.91646198 -Yb 0.00000000 1.20418761 15.82268637 0.00000000 -0.00046084 0.00026407 -Yb 0.00000000 7.52714857 15.82286485 0.00000000 -0.00010304 0.00036098 -14 -Lattice="6.88723745 0.0 0.0 0.0 8.9578788 0.0 0.0 0.0 29.9977057" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-55.3416791 stress="-0.0006999639898877247 -0.0 0.0001058713426459206 -0.0 -0.0015359147537499756 -0.0 0.0001058713426459206 -0.0 -0.0009775944172858574" free_energy=-55.3416791 dataset=MAD pbc="T T T" -Ca 4.16301843 2.23946970 16.88007047 -0.18997181 0.00000000 -0.00411496 -Ca 2.72511078 6.71840910 13.11722336 0.18997326 0.00000000 0.00435499 -In 4.31189344 6.71840910 16.43537968 -0.06339680 0.00000000 -0.25071082 -In 2.57621215 2.23946970 13.56209744 0.06342133 0.00000000 0.25053797 -Se 1.45216072 2.23946970 16.06812497 0.23720060 0.00000000 0.01277731 -Se 5.47198440 8.76905128 17.49770583 -0.02968877 -0.05969695 0.24430686 -Se 5.47198440 4.66776692 17.49770583 -0.02968877 0.05969695 0.24430686 -Se 1.74603467 6.71840910 15.85539024 0.28773120 0.00000000 0.06337372 -Se 5.43590230 6.71840910 13.92928285 -0.23708089 0.00000000 -0.01228755 -Se 1.41594481 4.29015730 12.49999987 0.02979471 -0.05990710 -0.24444482 -Se 1.41594481 0.18878210 12.49999987 0.02979471 0.05990710 -0.24444482 -Se 5.14212395 2.23946970 14.14197439 -0.28792457 0.00000000 -0.06330699 -Yb 0.00039767 8.95782953 14.99888405 -0.00008209 0.00008393 -0.00017388 -Yb 0.00039767 4.47898867 14.99888405 -0.00008209 -0.00008393 -0.00017388 -14 -Lattice="6.88723745 0.0 0.0 0.0 8.9578788 0.0 0.0 0.0 29.9977057" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-55.34167909 stress="-0.0006998726703677038 -0.0 0.00010587699121167954 -0.0 -0.001535808367226925 -0.0 0.00010587699121167954 -0.0 -0.0009775167479462948" free_energy=-55.34167909 dataset=MAD pbc="T T T" -Ca 4.16301843 2.23946970 16.88007047 -0.18997294 0.00000000 -0.00410975 -Ca 2.72511078 6.71840910 13.11722336 0.18997348 0.00000000 0.00435057 -In 4.31189344 6.71840910 16.43537968 -0.06339825 0.00000000 -0.25070739 -In 2.57621215 2.23946970 13.56209744 0.06341954 0.00000000 0.25053604 -Se 1.45216072 2.23946970 16.06812497 0.23720143 0.00000000 0.01277952 -Se 5.47198440 8.76905128 17.49770583 -0.02968795 -0.05969623 0.24430882 -Se 5.47198440 4.66776692 17.49770583 -0.02968795 0.05969623 0.24430882 -Se 1.74603467 6.71840910 15.85539024 0.28772963 0.00000000 0.06337451 -Se 5.43590230 6.71840910 13.92928285 -0.23708037 0.00000000 -0.01229040 -Se 1.41594481 4.29015730 12.49999987 0.02979430 -0.05990679 -0.24444775 -Se 1.41594481 0.18878210 12.49999987 0.02979430 0.05990679 -0.24444775 -Se 5.14212395 2.23946970 14.14197439 -0.28792140 0.00000000 -0.06330831 -Yb 0.00039767 8.95782953 14.99888405 -0.00008192 0.00008360 -0.00017347 -Yb 0.00039767 4.47898867 14.99888405 -0.00008192 -0.00008360 -0.00017347 -38 -Lattice="8.25650496 0.0 0.0 0.0 13.28052539 0.0 0.0 0.0 38.99453471" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-136.46520924 stress="0.00018358062786681754 -0.0 -0.0 -0.0 5.896923521005107e-05 -7.766369723824146e-05 -0.0 -7.766369723824146e-05 -3.981585374036186e-05" free_energy=-136.46520924 dataset=MAD pbc="T T T" -Al 3.08515289 7.14357721 24.45298100 -0.01504495 0.00858261 0.00046781 -Al 5.17135207 0.50331451 24.45298100 0.01504495 0.00858261 0.00046781 -Al 3.08514249 3.74839217 14.54160558 -0.01519842 -0.00855750 -0.00033885 -Al 5.17136247 10.38865486 14.54160558 0.01519842 -0.00855750 -0.00033885 -Br 5.05298071 12.08611305 19.49729036 -0.02177618 -0.00006753 -0.00007854 -Br 3.20352425 5.44585036 19.49729036 0.02177618 -0.00006753 -0.00007854 -Cl 2.98891837 6.70003263 26.49453479 0.00140221 0.00739322 -0.00601116 -Cl 5.26758659 0.05976993 26.49453479 -0.00140221 0.00739322 -0.00601116 -Cl 4.83453076 8.36054971 23.92746842 -0.02206430 -0.00226842 0.00567813 -Cl 3.42197420 1.72028701 23.92746842 0.02206430 -0.00226842 0.00567813 -Cl 3.15481905 5.46678312 23.09048622 0.00062041 0.02046553 0.01400628 -Cl 5.10168591 12.10704582 23.09048622 -0.00062041 0.02046553 0.01400628 -Cl 1.26239022 2.64464956 15.18474049 0.01364113 -0.00396206 -0.00518088 -Cl 1.26236602 8.24728582 23.80999738 0.01365156 0.00405704 0.00510491 -Cl 6.99413894 1.60702312 23.80999738 -0.01365156 0.00405704 0.00510491 -Cl 6.99411474 9.28491226 15.18474049 -0.01364113 -0.00396206 -0.00518088 -Cl 2.98888320 4.19171908 12.49999992 0.00132985 -0.00743199 0.00609753 -Cl 5.26762176 10.83198178 12.49999992 -0.00132985 -0.00743199 0.00609753 -Cl 4.83450549 2.53144265 15.06717860 -0.02190562 0.00229633 -0.00554248 -Cl 3.42199947 9.17170521 15.06717860 0.02190562 0.00229633 -0.00554248 -Cl 3.15479824 5.42532929 15.90391240 0.00065370 -0.02057296 -0.01397332 -Cl 5.10170672 12.06559198 15.90391240 -0.00065370 -0.02057296 -0.01397332 -Sb 7.24315025 0.97787324 20.90595233 0.00751292 -0.01545546 0.02896879 -Sb 7.24342107 9.91382827 18.08879646 0.00707502 0.01477564 -0.02919642 -Sb 1.01308389 3.27356558 18.08879646 -0.00707502 0.01477564 -0.02919642 -Sb 1.01335471 7.61813593 20.90595233 -0.00751292 -0.01545546 0.02896879 -Sb 5.19775720 3.24233031 18.03569643 0.02830087 0.00042913 0.00259949 -Sb 5.19781557 7.64950480 20.95896774 0.02868845 -0.00188373 -0.00312049 -Sb 3.05868939 1.00924211 20.95896774 -0.02868845 -0.00188373 -0.00312049 -Sb 3.05874776 9.88259301 18.03569643 -0.02830087 0.00042913 0.00259949 -Te 5.26467006 3.06734239 20.92703239 0.01743085 -0.01539377 -0.00898935 -Te 5.26501568 7.82419471 18.06757095 0.01672493 0.01660390 0.00940289 -Te 2.99148928 1.18393201 18.06757095 -0.01672493 0.01660390 0.00940289 -Te 7.28817554 1.16765022 17.93698099 -0.00822256 0.02874999 -0.01134367 -Te 7.28823341 9.72389245 21.05774636 -0.00755398 -0.02775997 0.01144934 -Te 0.96827155 3.08362976 21.05774636 0.00755398 -0.02775997 0.01144934 -Te 0.96832942 7.80791292 17.93698099 0.00822256 0.02874999 -0.01134367 -Te 2.99183490 9.70760509 20.92703239 -0.01743085 -0.01539377 -0.00898935 -20 -Lattice="10.55952807 0.0 0.0 3.674e-05 11.81086936 0.0 0.0 0.0 29.19122797" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-64.19137893 stress="0.00047728903921851563 3.101193673341111e-06 4.132584331865942e-06 3.101193673341111e-06 0.00029370131475582194 -2.585035848252468e-05 4.132584331865942e-06 -2.585035848252468e-05 0.0005574866268826284" free_energy=-64.19137893 dataset=MAD pbc="T T T" -Cu 5.03265440 8.42041345 14.29127909 0.01572859 -0.03212817 0.06316112 -Cu 0.24704851 2.51483255 14.29113109 -0.01357600 -0.04481916 0.05771026 -Cu 10.31252037 5.03751649 14.90015527 0.01484393 0.04496481 -0.05963468 -Cu 5.52687403 10.94303030 14.90020139 -0.01747005 0.03199767 -0.06429262 -Te 0.42033144 4.42323955 12.49999996 0.02556264 -0.06070180 0.08084323 -Te 4.85950224 10.32862770 12.50013716 -0.00068110 -0.05510327 0.08027023 -Te 3.14122169 5.09196672 13.04422516 -0.09538464 0.06019137 -0.00430557 -Te 2.13863230 10.99745302 13.04426719 0.07587100 0.05802447 0.00500387 -Te 6.12241708 6.40364455 13.12816015 0.03029669 0.05715470 0.05713832 -Te 9.71683725 0.49794684 13.12804923 -0.03858386 0.05611438 0.06298051 -Te 2.51585834 7.73423973 13.93570891 0.04073311 -0.09528345 0.07475949 -Te 2.76393882 1.82885950 13.93567680 -0.04466160 -0.10170293 0.06547344 -Te 5.69992831 9.03470952 16.69122801 0.00083330 0.05515013 -0.07938305 -Te 10.13939308 3.12934747 16.69112905 -0.02527908 0.05986565 -0.07936497 -Te 8.42092369 8.36612160 16.14755015 -0.07581282 -0.05812015 -0.00495687 -Te 7.41846640 2.46065857 16.14748534 0.09479431 -0.05997561 0.00426866 -Te 0.84258570 7.05417495 16.06342599 0.03880044 -0.05542837 -0.06235600 -Te 4.43722012 1.14894484 16.06348233 -0.03032613 -0.05724918 -0.05707552 -Te 7.79579415 5.72386217 15.25592569 0.04444679 0.10170941 -0.06549567 -Te 8.04351455 11.62923508 15.25590759 -0.04013551 0.09533950 -0.07474418 -46 -Lattice="11.92509846 0.0 0.0 -5.85956263 10.94933247 0.0 0.0 0.0 29.07959716" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-295.95055394 stress="-0.001436389284504032 -0.00017874277796976328 -7.393520693171259e-05 -0.00017874277796976328 -0.001176485985083724 -8.199417485845266e-05 -7.393520693171259e-05 -8.199417485845266e-05 -0.0004795722893624189" free_energy=-295.95055394 dataset=MAD pbc="T T T" -Bi 2.10905749 8.69205334 14.73761370 -0.08348196 -0.05201002 -0.09380758 -Bi 3.95647834 2.25727913 14.34198346 0.08348196 0.05201002 0.09380758 -Bi 6.68508294 7.78879287 14.69872149 0.30282305 -0.11595590 0.12438756 -Bi -0.61954711 3.16053960 14.38087567 -0.30282305 0.11595590 -0.12438756 -C 8.56694991 4.77248642 15.94747412 -0.27562763 0.20269718 0.16904245 -C -2.82252883 9.95528429 15.83433326 -0.10880562 -0.31480089 0.17674373 -C 8.88806466 0.99404818 13.24526390 0.10880562 0.31480089 -0.17674373 -C 4.05070190 5.51947255 15.82260953 0.02457210 0.34371272 0.21028100 -C 2.01483393 5.42985992 13.25698763 -0.02457210 -0.34371272 -0.21028100 -C 0.48332289 5.89617754 16.27507847 -0.00643854 0.37217913 0.12266498 -C 5.58221294 5.05315493 12.80451869 0.00643854 -0.37217913 -0.12266498 -C -2.50141408 6.17684605 13.13212304 0.27562763 -0.20269718 -0.16904245 -C 5.21877685 10.92417649 15.98214340 -0.12867694 0.30119485 0.19021778 -C 6.35537977 0.58839446 16.08427356 -0.09134872 0.33860988 0.07905140 -C 0.84675898 0.02515598 13.09745376 0.12867694 -0.30119485 -0.19021778 -C -0.28984394 10.36093801 12.99532360 0.09134872 -0.33860988 -0.07905140 -H 4.45669603 7.66065229 12.81770193 0.02420695 -0.05128026 -0.00644978 -H 1.60883980 3.28868018 16.26189523 -0.02420695 0.05128026 0.00644978 -H 4.22132972 9.22520394 12.51077841 0.00884138 0.07488993 -0.03927910 -H 1.84420611 1.72412853 16.56881875 -0.00884138 -0.07488993 0.03927910 -N 0.40285909 1.08439375 13.36463274 -0.02851610 0.19109873 0.03072907 -N 5.66267674 9.86493872 15.71496442 0.02851610 -0.19109873 -0.03072907 -N 9.51849361 4.21666195 15.52465184 0.10892013 -0.04951501 0.00576999 -N 0.61911865 4.72990698 16.11555943 -0.01947676 -0.22114069 0.01043055 -N 5.44641718 6.21942549 12.96403773 0.01947676 0.22114069 -0.01043055 -N 3.97837040 4.41964298 15.40745932 0.00563916 -0.15265594 -0.03034856 -N 2.08716543 6.52968949 13.67213784 -0.00563916 0.15265594 0.03034856 -N -3.45295778 6.73267052 13.55494532 -0.10892013 0.04951501 -0.00576999 -N 3.34020033 0.05841447 15.40143286 0.03097117 0.23527798 -0.02050493 -N 0.86813502 10.42392733 16.00451724 0.09108649 -0.21586602 0.04897901 -N 2.72533550 10.89091800 13.67816430 -0.03097117 -0.23527798 0.02050493 -N 5.19740081 0.52540514 13.07507992 -0.09108649 0.21586602 -0.04897901 -O 4.16583264 8.53775513 13.19492857 -0.05376085 -0.04403784 0.02721902 -O 1.89970319 2.41157734 15.88466859 0.05376085 0.04403784 -0.02721902 -S -3.21664706 8.48731462 16.45989385 -0.01935807 0.17682173 -0.02753211 -S 9.28218289 2.46201785 12.61970331 0.01935807 -0.17682173 0.02753211 -S 7.25359991 5.50820470 16.57959710 0.14124104 -0.05040064 -0.08110168 -S 0.17371507 8.79189582 12.82469092 -0.04760552 0.15996577 -0.02160990 -S 5.89182082 2.15743654 16.25490624 0.04760552 -0.15996577 0.02160990 -S 0.26758202 7.49048586 16.54145630 0.06793856 -0.15448733 -0.01675264 -S 5.79795381 3.45884661 12.53814086 -0.06793856 0.15448733 0.01675264 -S 4.18807531 7.03513783 16.43051269 -0.00387827 -0.15730486 -0.01432946 -S 1.87746052 3.91419464 12.64908447 0.00387827 0.15730486 0.01432946 -S -1.18806408 5.44112777 12.50000006 -0.14124104 0.05040064 0.08110168 -S 10.41537834 1.41365233 16.41916874 0.10068285 -0.11378180 -0.00626860 -S -4.34984251 9.53568014 12.66042842 -0.10068285 0.11378180 0.00626860 -10 -Lattice="3.64371477 0.0 0.0 1.4251959 9.68896874 0.0 0.0 0.0 29.90378381" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-58.16391185 stress="-0.002779478318549186 0.0005042777678259827 -0.00013939059970085417 0.0005042777678259827 -0.0037389942233764495 0.0011046642592476906 -0.00013939059970085417 0.0011046642592476906 -0.0034805475049408487" free_energy=-58.16391185 dataset=MAD pbc="T T T" -Hg 3.17822740 2.63396253 15.46783235 -0.08782497 -0.02739236 0.02590031 -Hg 1.91605733 4.63561375 14.43590481 0.08782497 0.02739236 -0.02590031 -O 4.20185338 6.01527881 13.66614313 -0.17565607 -0.46612870 -0.12549202 -O 4.13080367 8.47860726 12.49999993 -0.00870078 0.54409129 -1.06885123 -O 2.34221016 7.82876803 14.52969773 -0.11885559 -0.11756168 0.02588318 -O 0.89241951 1.25430434 16.23762034 0.17565607 0.46612870 0.12549202 -O 2.38863171 8.47994667 17.40378388 0.00870078 -0.54409129 1.06885123 -O 4.17724682 9.12978561 15.37407622 0.11885559 0.11756168 -0.02588318 -V 4.13741761 7.76583808 13.91958009 0.17232678 -0.11343292 0.83178402 -V 2.38204079 9.19271604 15.98419564 -0.17232678 0.11343292 -0.83178402 -27 -Lattice="10.79913277 0.0 0.0 4.49016561 14.34426247 0.0 0.0 0.0 36.63876332" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-68.53119367 stress="0.00046565074057033706 4.5591733802435974e-05 0.0003197907792114501 4.5591733802435974e-05 -6.32956433663122e-05 1.9518522236571636e-05 0.0003197907792114501 1.9518522236571636e-05 9.042751474407235e-05" free_energy=-68.54027361 dataset=MAD pbc="T T T" -Au 3.75088069 2.32894105 14.84569971 0.15163714 0.05650690 0.00605529 -Au 0.00000000 0.00000000 18.31938166 0.00000000 -0.00000000 0.00000000 -Au 11.53841769 12.01532142 21.79306361 -0.15163714 -0.05650690 -0.00605529 -Bi 8.40634059 12.73185419 19.01891677 0.24203728 0.69244742 0.29941623 -Bi 6.88295779 1.61240828 17.61984655 -0.24203728 -0.69244742 -0.29941623 -Bi 6.17608932 8.87142415 18.10863036 0.98179545 0.37315620 0.45885472 -Bi 9.11320906 5.47283832 18.53013296 -0.98179545 -0.37315620 -0.45885472 -Br 6.36567316 13.46468305 16.90088299 0.19767873 -0.20517159 0.00992129 -Br 8.92362522 0.87957942 19.73788033 -0.19767873 0.20517159 -0.00992129 -Br 6.13399812 10.86327976 20.04124892 -0.25580691 -0.28155967 -0.22543095 -Br 9.15530026 3.48098271 16.59751440 0.25580691 0.28155967 0.22543095 -Br 8.38733885 10.19696209 17.29423456 -0.19899049 -0.15950209 -0.18223319 -Br 6.90195953 4.14730038 19.34452876 0.19899049 0.15950209 0.18223319 -Br 7.67705840 6.83660889 16.50971144 -0.06258194 -0.09456036 0.00339011 -Br 9.96848893 13.52221172 16.65807937 -0.01734995 0.02944761 0.09026957 -Br 5.32080945 0.82205075 19.98068395 0.01734995 -0.02944761 -0.09026957 -Br 11.17739105 11.52677836 19.36769765 -0.08091431 -0.06748773 -0.04850003 -Br 4.11190733 2.81748411 17.27106567 0.08091431 0.06748773 0.04850003 -Br 1.34767928 2.60258640 15.15831740 -0.03210007 0.07299588 -0.02566989 -Br 13.66781452 14.09444308 16.40925601 -0.28745675 0.14910508 -0.03717990 -Br 6.23624573 2.16254244 14.57700934 0.13240768 -0.05235082 0.13919532 -Br 3.40047231 1.80281115 12.49999998 0.00640874 -0.00571581 -0.08211832 -Br 7.61223998 7.50765358 20.12905188 0.06258194 0.09456036 -0.00339011 -Br 13.94161910 11.74167607 21.48044592 0.03210007 -0.07299588 0.02566989 -Br 1.62148386 0.24981939 20.22950731 0.28745675 -0.14910508 0.03717990 -Br 9.05305265 12.18172003 22.06175398 -0.13240768 0.05235082 -0.13919532 -Br 11.88882607 12.54145132 24.13876334 -0.00640874 0.00571581 0.08211832 -30 -Lattice="18.73074449 0.0 0.0 17.09435905 10.36220923 0.0 0.0 0.0 28.3965518" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-139.05963043 stress="0.0004741313411630579 -0.00011891046687778507 3.64055056369975e-05 -0.00011891046687778507 0.0018810852629313314 -7.949392616676986e-05 3.64055056369975e-05 -7.949392616676986e-05 6.661469691569227e-05" free_energy=-139.06207077 dataset=MAD pbc="T T T" -B 28.92400404 7.44759303 14.04484791 -0.01308417 -0.01086756 -0.00149167 -B 15.97656993 7.24647467 14.39941038 0.09664186 0.14678685 0.12211493 -B 13.10011435 7.78911051 14.41559840 0.01388321 -0.02647198 0.06422173 -B 25.34811941 7.59545522 14.35169338 0.01291557 0.01051092 0.00156145 -B 19.56483477 7.79658726 13.99714568 -0.09757670 -0.14464050 -0.12352057 -B 22.44125526 7.25391152 13.98094516 -0.01359701 0.02633405 -0.06685480 -S 18.44746660 9.28242133 13.55876795 0.09163469 -0.00877886 0.13106339 -S 20.05281270 7.82947494 15.84374732 0.11124896 -0.09196462 0.08710229 -S 31.00312376 9.33745471 15.19139617 -0.06449134 0.00843293 -0.09533247 -S 11.78565777 6.42129485 14.07014044 0.01001397 0.06305915 0.00442780 -S 13.77015478 8.29047481 12.63945628 0.15200657 -0.15774805 -0.02415770 -S 29.34803832 9.33861922 13.89024033 0.06105975 0.01923767 0.01170762 -S 27.92068054 6.95228968 12.49999996 -0.05273227 0.07455250 0.04427170 -S 16.79379228 8.97803931 14.81366297 -0.03781120 0.03202088 -0.00939416 -S 26.17413799 8.11907237 12.69503287 0.02600044 -0.11002139 -0.04812893 -S 14.49085222 7.22887839 15.56522570 -0.01454545 0.02355251 -0.05664219 -S 23.26899331 5.70555561 13.20512666 0.06452140 -0.00792776 0.09608086 -S 23.75571195 8.62175257 14.32641108 -0.01240726 -0.06521067 -0.00316952 -S 21.76940553 6.75174487 15.75624164 -0.11934374 0.14254393 0.02639492 -S 24.92406519 5.70442478 14.50628648 -0.06058764 -0.01926090 -0.01165498 -S 26.35144578 8.09075338 15.89655184 0.05250677 -0.07439331 -0.04431311 -S 18.74760248 6.06501795 13.58288344 0.03832522 -0.03099959 0.01063642 -S 28.09799218 6.92398666 15.70152290 -0.02577808 0.10984732 0.04799093 -S 21.05054222 7.81417970 12.83131445 0.01424667 -0.02310684 0.05521828 -S 17.09392554 5.76063593 14.83777420 -0.09100509 0.00805353 -0.13056070 -S 15.48982896 7.21343290 12.55272469 -0.14163562 0.10722315 -0.08713258 -Tl 16.26068846 0.81233099 13.91334206 -0.00833457 -0.54087465 0.05639970 -Tl 9.72727327 0.55114923 14.33864943 0.07676491 -0.85376677 0.03844744 -Tl 20.91708691 3.86850616 14.48321230 0.00819981 0.54014206 -0.05681435 -Tl 8.71975614 4.12969124 14.05790436 -0.07703967 0.85373598 -0.03847173 -14 -Lattice="6.88723745 0.0 0.0 0.0 8.9578788 0.0 0.0 0.0 29.9977057" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-55.3416791 stress="-0.0006999639898877247 -0.0 0.0001058713426459206 -0.0 -0.0015359147537499756 -0.0 0.0001058713426459206 -0.0 -0.0009775944172858574" free_energy=-55.3416791 dataset=MAD pbc="T T T" -Ca 4.16301843 2.23946970 16.88007047 -0.18997181 0.00000000 -0.00411496 -Ca 2.72511078 6.71840910 13.11722336 0.18997326 0.00000000 0.00435499 -In 4.31189344 6.71840910 16.43537968 -0.06339680 0.00000000 -0.25071082 -In 2.57621215 2.23946970 13.56209744 0.06342133 0.00000000 0.25053797 -Se 1.45216072 2.23946970 16.06812497 0.23720060 0.00000000 0.01277731 -Se 5.47198440 8.76905128 17.49770583 -0.02968877 -0.05969695 0.24430686 -Se 5.47198440 4.66776692 17.49770583 -0.02968877 0.05969695 0.24430686 -Se 1.74603467 6.71840910 15.85539024 0.28773120 0.00000000 0.06337372 -Se 5.43590230 6.71840910 13.92928285 -0.23708089 0.00000000 -0.01228755 -Se 1.41594481 4.29015730 12.49999987 0.02979471 -0.05990710 -0.24444482 -Se 1.41594481 0.18878210 12.49999987 0.02979471 0.05990710 -0.24444482 -Se 5.14212395 2.23946970 14.14197439 -0.28792457 0.00000000 -0.06330699 -Yb 0.00039767 8.95782953 14.99888405 -0.00008209 0.00008393 -0.00017388 -Yb 0.00039767 4.47898867 14.99888405 -0.00008209 -0.00008393 -0.00017388 -14 -Lattice="6.88723745 0.0 0.0 0.0 8.9578788 0.0 0.0 0.0 29.9977057" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-55.34167909 stress="-0.0006998726703677038 -0.0 0.00010587699121167954 -0.0 -0.001535808367226925 -0.0 0.00010587699121167954 -0.0 -0.0009775167479462948" free_energy=-55.34167909 dataset=MAD pbc="T T T" -Ca 4.16301843 2.23946970 16.88007047 -0.18997294 0.00000000 -0.00410975 -Ca 2.72511078 6.71840910 13.11722336 0.18997348 0.00000000 0.00435057 -In 4.31189344 6.71840910 16.43537968 -0.06339825 0.00000000 -0.25070739 -In 2.57621215 2.23946970 13.56209744 0.06341954 0.00000000 0.25053604 -Se 1.45216072 2.23946970 16.06812497 0.23720143 0.00000000 0.01277952 -Se 5.47198440 8.76905128 17.49770583 -0.02968795 -0.05969623 0.24430882 -Se 5.47198440 4.66776692 17.49770583 -0.02968795 0.05969623 0.24430882 -Se 1.74603467 6.71840910 15.85539024 0.28772963 0.00000000 0.06337451 -Se 5.43590230 6.71840910 13.92928285 -0.23708037 0.00000000 -0.01229040 -Se 1.41594481 4.29015730 12.49999987 0.02979430 -0.05990679 -0.24444775 -Se 1.41594481 0.18878210 12.49999987 0.02979430 0.05990679 -0.24444775 -Se 5.14212395 2.23946970 14.14197439 -0.28792140 0.00000000 -0.06330831 -Yb 0.00039767 8.95782953 14.99888405 -0.00008192 0.00008360 -0.00017347 -Yb 0.00039767 4.47898867 14.99888405 -0.00008192 -0.00008360 -0.00017347 -19 -Lattice="5.51402206 0.0 0.0 -1.691628 7.34694599 0.0 0.0 0.0 27.71165931" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-113.83548336 stress="-0.00065165469677037 8.483173966933472e-05 -0.0 8.483173966933472e-05 -0.002500642967814301 -0.0 -0.0 -0.0 0.00018253772786546457" free_energy=-113.83548336 dataset=MAD pbc="T T T" -C 2.75701103 0.00000000 14.63677885 0.00000000 -0.00000000 -0.04208961 -C 4.48584894 2.92754212 13.85582966 0.09868355 0.16679404 0.00000000 -C -0.66345488 4.41940387 13.85582966 -0.09868355 -0.16679404 0.00000000 -C 2.75701103 0.00000000 13.07488046 0.00000000 -0.00000000 0.04208961 -H 3.09641178 5.14102296 13.02791196 -0.01097017 -0.05713367 0.02950303 -H 3.09641178 5.14102296 14.68374735 -0.01097017 -0.05713367 -0.02950303 -H 3.88688993 2.68473371 12.96634054 -0.02063641 0.00234012 -0.00893027 -H 3.88688993 2.68473371 14.74531877 -0.02063641 0.00234012 0.00893027 -H 0.72598228 2.20592303 13.02791196 0.01097017 0.05713367 0.02950303 -H 0.72598228 2.20592303 14.68374735 0.01097017 0.05713367 -0.02950303 -H -0.06449587 4.66221228 12.96634054 0.02063641 -0.00234012 -0.00893027 -H -0.06449587 4.66221228 14.74531877 0.02063641 -0.00234012 0.00893027 -N 3.67604295 5.30526247 13.85582966 -0.03375830 -0.45279851 0.00000000 -N 0.14635111 2.04168352 13.85582966 0.03375830 0.45279851 0.00000000 -Ni 0.00000000 0.00000000 13.85582966 0.00000000 -0.00000000 0.00000000 -O 2.19267636 7.32904868 15.21165944 0.27895073 0.00345872 0.08286018 -O 1.62971770 0.01789731 15.21165944 -0.27895073 -0.00345872 0.08286018 -O 2.19267636 7.32904868 12.49999987 0.27895073 0.00345872 -0.08286018 -O 1.62971770 0.01789731 12.49999987 -0.27895073 -0.00345872 -0.08286018 -10 -Lattice="3.90189261 0.0 0.0 -0.000206 9.50895792 0.0 0.0 0.0 30.35310194" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-34.56660755 stress="0.0003672043783201858 2.1829678167776698e-07 4.12314092855848e-08 2.1829678167776698e-07 -0.003785424653726167 -3.0498510192715956e-07 4.12314092855848e-08 -3.0498510192715956e-07 0.002250589506292714" free_energy=-34.56660755 dataset=MAD pbc="T T T" -Cd 2.92644046 4.74887381 15.40560701 -0.00014255 0.12694954 -0.08133702 -Cd 2.92628869 9.50335838 14.94757992 -0.00008556 0.12680657 0.08094061 -Cl 0.97545864 5.46464940 17.01686531 0.00012921 -0.11043217 0.00769987 -Cl 0.97555286 0.71018537 13.33627852 0.00008035 -0.11047805 -0.00756965 -S 0.97520184 9.03849044 16.93958874 0.00019877 0.31487962 0.36180512 -S 0.97537605 4.28404257 13.41351715 0.00009705 0.31498351 -0.36181188 -S 2.92647673 2.31298393 16.23169521 -0.00011623 0.23960227 0.57618172 -S 2.92640217 7.06745700 14.12147381 -0.00019951 0.23967918 -0.57649796 -Sb 0.97551056 1.74389353 17.85310207 -0.00005413 -0.57090750 -0.92665099 -Sb 0.97541142 6.49841908 12.49999987 0.00009259 -0.57108297 0.92724017 -38 -Lattice="9.07061203 0.0 0.0 4.64370934 7.79178842 0.0 0.0 0.0 31.15206459" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-218.48616647 stress="-0.001530678739261254 0.0001943302229965981 0.00014536122108916495 0.0001943302229965981 -0.0017641667487250355 7.636639956642664e-05 0.00014536122108916495 7.636639956642664e-05 -0.0005565357454503184" free_energy=-218.48616647 dataset=MAD pbc="T T T" -B 11.38599908 6.45644263 15.77403980 0.06544627 -0.01587526 -0.01720192 -B 0.24923778 0.12892129 15.37607529 -0.02109734 -0.06223379 0.01745030 -B 1.91269415 2.71116065 17.22318213 -0.12202617 -0.02739948 -0.01432152 -B 8.31622476 6.34963801 13.92659621 0.08653831 0.09193243 0.01576082 -B 3.68009757 6.15966447 16.88987467 0.02272145 -0.01825416 -0.00405057 -B 4.44893103 6.59682993 14.26035008 0.00292231 -0.03316636 0.00268423 -B 4.88514052 7.37589127 16.98696382 -0.01388859 0.01396203 -0.00321308 -B 11.85785887 6.18431902 14.16313072 -0.00663005 0.01891600 0.00336564 -B 7.77947140 0.10538464 16.47309244 0.00052758 -0.02709970 -0.03181597 -B 12.19476646 7.76760022 14.67702203 0.02403770 -0.01361343 0.03395055 -B 5.19626931 6.13292235 15.88417450 -0.01735073 -0.01177748 -0.01875224 -B 3.69595748 5.28056997 15.26576085 0.01755548 0.00873231 0.01996399 -H 3.10266995 4.32674832 18.11527197 0.01337725 -0.02889984 0.01655627 -H 11.74072697 5.88541767 18.65206472 -0.04502821 0.03815296 0.04456444 -H 9.43245259 6.30482066 15.48241411 -0.04401681 -0.01350430 -0.03558587 -H 6.23300175 7.12071690 18.47924958 -0.01700185 -0.11614600 0.13484174 -H 6.93676521 5.68304132 16.71193999 0.10099420 0.08462166 0.02920956 -H 3.19211634 3.55520972 14.43735954 -0.12314945 -0.04306550 -0.02802862 -H 7.48522271 1.37711266 17.98970298 0.04287703 0.02880999 0.07492072 -H 6.60916093 0.87874403 13.16087223 -0.05238923 -0.02290268 -0.08725889 -H 1.37956084 1.72962041 15.66742747 0.03406274 0.03083253 0.03586233 -H 11.38711539 4.89656461 12.67070290 0.11111671 -0.05548110 -0.14053974 -H 6.31852601 6.15377552 13.03508829 0.01877384 -0.02556981 -0.01745798 -H 5.20321483 7.32478010 12.49999987 -0.01031329 0.05870126 -0.04652370 -O 10.06149297 6.31360045 16.28060166 -0.03585878 -0.04483162 0.05639401 -O 3.39506461 5.43661440 18.18373393 0.04825583 -0.03276052 -0.01058083 -O 5.21548906 6.47113085 12.96637182 0.00808798 -0.05449959 0.00902960 -O 11.10773179 5.75794160 13.01202517 -0.10202226 0.13597307 0.01664910 -O 2.74280978 3.11567727 18.07195409 -0.04026848 0.04639327 0.06550389 -O 7.54346259 5.84451047 13.07765665 -0.02098962 0.05487566 -0.06660580 -O 6.36136026 5.29894527 16.03107393 0.04870651 -0.02863722 -0.01544212 -O 3.81619017 3.85280328 15.11870690 -0.00266978 -0.05718349 0.01352882 -O 7.05262111 1.16612163 17.14760536 -0.03802094 0.02061619 -0.00394765 -O 7.01201328 1.14324587 14.00232719 0.00795553 0.04269856 0.01580674 -O 1.04990656 1.19362952 14.86935612 0.05636525 0.00648185 -0.05605552 -O 0.99184988 0.00978914 18.13797061 -0.05535768 0.15281130 -0.00868648 -Rb 4.53609523 1.29410752 15.87771699 -0.03158905 -0.08507348 0.09347204 -Rb 8.19058166 3.37044522 15.27219032 0.08934638 -0.01653626 -0.09344628 -16 -Lattice="10.38523695 0.0 0.0 8.20634138 6.36467637 0.0 -0.0 2e-08 30.47573749" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-51.45897758 stress="-0.00021218712443216799 2.948865274067542e-05 1.71688374695325e-05 2.948865274067542e-05 -0.00028822992047494494 -5.015113125285719e-05 1.71688374695325e-05 -5.015113125285719e-05 -4.6877965278570615e-05" free_energy=-51.45897758 dataset=MAD pbc="T T T" -As 13.14475392 2.55266078 16.80882901 0.00196788 0.01236689 0.00454923 -As 8.57732844 5.28100265 17.00133815 -0.00694814 0.02029591 -0.00070076 -As 11.95131062 6.03877446 13.66690817 0.00913416 -0.00856620 -0.00454923 -As 10.01424955 1.08367444 13.47439934 0.00694814 -0.02029591 0.00070076 -As 6.64026755 0.32590269 16.80882932 -0.00913416 0.00856620 0.00454923 -As 5.44682418 3.81201631 13.66690848 -0.00196788 -0.01236689 -0.00454923 -In 13.70140475 4.69056582 15.23786875 0.01087143 0.00372175 0.00000000 -In 16.99041719 5.81653225 15.23786844 0.01957498 0.00670134 0.00000000 -In 4.89017323 1.67411127 15.23786875 -0.01087143 -0.00372175 -0.00000000 -In 1.60116088 0.54814491 15.23786905 -0.01957498 -0.00670134 -0.00000000 -K 11.71782255 5.76122748 17.97573738 -0.00294755 -0.00718109 0.00674511 -K 9.63762880 2.18380633 17.13727884 -0.00280375 0.00818992 0.00444700 -K 12.79015507 2.62888242 12.50000163 -0.00673012 0.00386802 -0.00674511 -K 8.95394927 4.18087082 13.33845865 0.00280375 -0.00818992 -0.00444700 -K 5.80142311 3.73579473 17.97573586 0.00673012 -0.00386802 0.00674511 -K 6.87375544 0.60344961 12.50000011 0.00294755 0.00718109 -0.00674511 +Lattice="30.28504777 0.0 0.0 0.0 31.6426447 0.0 0.0 0.0 30.74370339" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-201.15620388 stress="3.1049136127801376e-06 -1.8423000071778355e-06 -1.94104817136026e-05 -1.8423000071778355e-06 5.6701364144634014e-05 -9.182196150543156e-07 -1.94104817136026e-05 -9.182196150543156e-07 4.5150939703438726e-05" free_energy=-201.15620388 dataset=MAD index=5 pbc="T T T" +C 12.84550598 16.69293324 15.94787986 -0.02706314 -0.22249798 -0.01995410 +C 13.06243293 14.45067753 15.51330563 -0.07466339 0.21698028 0.06491241 +C 13.49897736 17.05429762 14.76418764 -0.04717111 0.03274430 -0.01046872 +C 13.73015615 14.69148850 14.29740661 -0.05073853 -0.03827963 -0.02543704 +C 13.77115999 18.50468001 14.46077158 0.09055812 -0.03223605 -0.00313014 +C 13.92217729 16.01975148 13.91945182 -0.09479476 -0.02244719 0.08365544 +C 14.25773683 13.55864954 13.45161043 0.04234546 -0.02438528 0.09985629 +C 16.28533713 16.54802353 17.44459095 0.04112981 -0.22602576 -0.00360862 +C 16.28121897 18.48678166 15.83320093 -0.02620056 -0.03907807 -0.10427825 +C 16.42956846 17.00807056 16.12940514 0.06729224 0.05696361 0.05117298 +C 16.63906194 14.36507563 16.83878965 0.00249885 0.20391152 0.10959688 +C 16.70921241 16.05726478 15.14243634 0.01342494 -0.01937923 0.12720172 +C 16.78554618 14.70609474 15.48282263 0.04178786 -0.04923188 0.01452000 +C 16.95615336 13.64282562 14.42734579 -0.09072195 -0.04531057 0.05171530 +H 12.49999992 17.47336901 16.63407932 -0.02229680 -0.03267834 0.02134142 +H 12.90619873 13.42256655 15.85197396 -0.01659805 -0.00734641 0.01579670 +H 13.31559110 18.80639990 13.50477829 -0.00616382 0.01563153 0.01709734 +H 13.34590037 19.14264477 15.24970389 0.00873205 0.02026456 -0.03215925 +H 13.45915888 12.83943596 13.21400188 0.01340505 0.00314794 -0.02497792 +H 14.45768204 16.25439814 12.99639672 -0.02102421 0.02046746 -0.03102000 +H 14.65884472 13.93939884 12.49999997 -0.02722756 -0.02859414 0.01017215 +H 15.71967058 18.97713380 16.64367074 0.02975768 0.02022391 -0.04042173 +H 16.05020129 17.25756079 18.24370342 0.00435837 -0.00658784 0.04691382 +H 16.69070370 13.31606247 17.14399838 0.00096555 -0.01188272 0.02529577 +H 16.79841611 16.37313653 14.10064352 0.04419494 0.00588197 0.00454424 +H 17.17717061 14.09037444 13.44696322 0.01740681 -0.01993119 0.01450755 +H 17.27125141 18.97062270 15.79404698 -0.02846284 0.00717657 -0.00132291 +H 17.78504785 12.96363017 14.67797984 -0.00944341 -0.00101970 -0.02070062 +N 12.61094253 15.41947943 16.32440353 0.11947238 0.04693208 -0.25122202 +N 16.40425621 15.25731309 17.81346897 0.04998157 0.07790381 -0.26573327 +S 15.53993912 18.93855699 14.22236615 -0.07165757 -0.06509697 0.14343407 +S 15.52663732 12.49999993 14.25187610 0.02691603 0.16377941 -0.06729948 32 -Lattice="7.17384186 0.0 0.0 3.01139587 8.81389948 0.0 0.0 0.0 35.03663894" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-167.36235451 stress="0.0007385192210638954 0.00010789092647831004 -5.535778568265076e-05 0.00010789092647831004 0.0005893187728132901 -3.082210123334737e-05 -5.535778568265076e-05 -3.082210123334737e-05 0.0007400552627012843" free_energy=-167.36235451 dataset=MAD pbc="T T T" -Na 3.92763555 6.95049068 17.50344081 -0.00116091 0.00377324 -0.00016489 -Na 6.25760218 1.86340880 17.53319813 0.00116091 -0.00377324 0.00016489 -P 7.63206162 5.55358976 22.53663899 -0.04292672 -0.01922752 -0.06054517 -P 7.92927541 7.36219973 19.47752172 -0.02096488 -0.01091787 0.06645160 -P 3.22866298 1.47019624 19.19612180 -0.04185510 -0.02661383 0.06085101 -P 7.04472135 4.02029851 19.56124562 0.03341624 0.01749669 0.03346941 -P 4.47119881 0.34326472 20.67214953 -0.05081141 -0.03610901 -0.00620518 -P 6.07216327 6.09776327 19.56684308 0.03246075 0.01275895 0.03674729 -P 2.02424892 4.65346252 19.45710202 -0.01988668 -0.01517798 0.06693482 -P 1.03202494 0.45460331 21.40259548 0.07452026 0.03532043 -0.04394582 -P 3.15466772 3.17740715 20.63832061 -0.05854903 -0.01577881 -0.01061168 -P 9.17024501 6.27997081 20.95168235 -0.06099028 -0.02560934 -0.04983013 -P 5.69733234 6.30006632 21.76498960 0.06756424 0.03339109 -0.02179965 -P 1.25606115 0.56786817 19.24071468 0.03974181 0.02293334 0.03739754 -P 6.98815505 3.58583699 21.76248483 0.06736513 0.03145597 -0.02374071 -P 1.65787137 2.45392429 22.18402465 -0.01614306 0.00660061 -0.04449333 -P 5.96201167 8.44623489 22.20289258 -0.00203307 -0.01449571 -0.05038243 -P 2.55317611 3.26030972 12.49999995 0.04292672 0.01922752 0.06054517 -P 2.25596232 1.45169975 15.55911722 0.02096488 0.01091787 -0.06645160 -P 6.95657475 7.34370324 15.84051714 0.04185510 0.02661383 -0.06085101 -P 3.14051638 4.79360097 15.47539332 -0.03341624 -0.01749669 -0.03346941 -P 5.71403892 8.47063476 14.36448941 0.05081141 0.03610901 0.00620518 -P 4.11307446 2.71613621 15.46979586 -0.03246075 -0.01275895 -0.03674729 -P 8.16098881 4.16043696 15.57953692 0.01988668 0.01517798 -0.06693482 -P 9.15321279 8.35929617 13.63404346 -0.07452026 -0.03532043 0.04394582 -P 7.03057001 5.63649233 14.39831833 0.05854903 0.01577881 0.01061168 -P 1.01499272 2.53392867 14.08495659 0.06099028 0.02560934 0.04983013 -P 4.48790539 2.51383316 13.27164934 -0.06756424 -0.03339109 0.02179965 -P 8.92917658 8.24603131 15.79592426 -0.03974181 -0.02293334 -0.03739754 -P 3.19708268 5.22806249 13.27415411 -0.06736513 -0.03145597 0.02374071 -P 8.52736636 6.35997519 12.85261429 0.01614306 -0.00660061 0.04449333 -P 4.22322599 0.36766459 12.83374636 0.00203307 0.01449571 0.05038243 -8 -Lattice="6.94093006 0.0 0.0 -3.46677619 6.01315 0.0 0.0 0.0 28.01299334" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-28.05500865 stress="0.0002494588766377286 1.3733473397591598e-05 9.712474765878199e-07 1.3733473397591598e-05 0.00026529446534288116 1.6810568604197676e-06 9.712474765878199e-07 1.6810568604197676e-06 0.0004647350986985517" free_energy=-28.05500865 dataset=MAD pbc="T T T" -I 0.99090769 6.01250719 15.51264439 -0.01235555 -0.00042526 -0.05725240 -I 4.71390029 3.86151330 15.51264439 0.00580279 -0.01091642 -0.05725240 -I -1.23974646 2.15163676 12.50034895 -0.00580279 0.01091642 0.05725240 -I 2.48324611 0.00064281 12.50034895 0.01235555 0.00042526 0.05725240 -I 2.23094462 3.86137320 12.49999991 -0.00616000 -0.01066188 0.05798908 -I 1.24320925 2.15177680 15.51299343 0.00616000 0.01066188 -0.05798908 -Ir 3.47223140 2.00407322 14.00649667 -0.00415579 0.00240104 0.00000000 -Ir 0.00192247 4.00907678 14.00649667 0.00415579 -0.00240104 0.00000000 -40 -Lattice="7.04833236 0.0 0.0 2.18525339 8.39272132 0.0 0.0 0.0 35.97476053" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-246.52385222 stress="0.009261125981598145 -8.973049421243933e-06 -0.0001831124709918124 -8.973049421243933e-06 0.010113506251207932 0.00012881821973968478 -0.0001831124709918124 0.00012881821973968478 0.008470273479102312" free_energy=-246.52385222 dataset=MAD pbc="T T T" -Dy 0.84685016 2.26688217 15.39719895 -0.02608881 0.15997684 -0.17251126 -Dy 4.52959469 4.03473053 16.09717713 0.18393151 -0.06032196 -0.31553888 -Dy 2.22018654 6.29256862 20.58457235 0.03642807 -0.17329734 0.18838762 -Dy 5.58666219 4.52534753 19.88391676 -0.18380019 0.06127363 0.32405487 -O 0.54806951 0.22220686 14.60141602 0.17948992 -1.11115994 -0.18780643 -O 2.34343102 4.11366743 16.94751075 -0.45757864 0.54922037 -0.02686603 -O 4.93281573 0.08130029 16.67921242 0.14689493 0.48944214 0.14774027 -O 5.30243247 5.78531430 17.91773709 -0.42110721 0.48999600 0.06594715 -O 3.90249329 1.60021374 12.79637234 -0.46220560 0.73959828 0.17534774 -O 6.80123372 4.23765276 16.08643039 0.58140394 0.69956609 0.49490456 -O 3.79994664 4.46447470 13.82878105 -0.41913345 -0.70667021 -0.38548381 -O 7.44266040 1.57151449 17.61210739 -0.84075997 -0.16167150 0.24588326 -O 1.26866853 3.01593162 13.29543040 1.21160770 0.19226944 -0.46200088 -O 5.67032737 2.30324473 14.97615790 -0.87950393 -0.86997987 -0.05744148 -O 3.06946325 1.90007165 15.58231859 0.81584422 -0.56233180 -0.46343977 -O 8.41956678 6.07090661 14.95258148 0.74714613 0.20355363 0.11014752 -O 4.25958103 6.36166270 15.56526439 -0.66103278 0.05416081 -0.63617867 -O 2.51869502 8.33608925 21.38298539 -0.17493030 1.10945603 0.18306963 -O 7.77283699 4.44650320 19.03412924 0.45774553 -0.54687277 0.02864437 -O 2.99794711 0.08680566 19.29502935 -0.15054894 -0.48587994 -0.16373330 -O 4.81292249 2.77362461 18.06358452 0.41963322 -0.48808843 -0.06665982 -O 6.20949333 6.98785480 23.17517529 0.45262316 -0.74763938 -0.18292921 -O 3.31489936 4.32227196 19.89525888 -0.58233404 -0.69539595 -0.49170798 -O 6.31446748 4.09772193 22.15436664 0.39254601 0.76849358 0.36996791 -O 2.67292383 6.98884279 18.36949662 0.83387909 0.15620766 -0.23606157 -O 1.79376874 5.54478453 22.69175905 -1.22666034 -0.13948905 0.41458717 -O 4.44671114 6.25876978 21.00551374 0.87563153 0.88718138 0.04455773 -O 7.04655400 6.66069645 20.39818064 -0.82464806 0.57605026 0.46631172 -O 5.85930560 2.19705733 20.41359474 0.65972282 -0.05228841 0.64507464 -O 1.69726326 2.48643165 21.02804077 -0.74848822 -0.20424486 -0.10948484 -Te 7.96507093 5.53173612 16.94119070 -0.06229393 -1.15823203 -0.84696290 -Te 4.46038642 0.81254140 14.75614418 -0.01841049 1.51531732 0.70381270 -Te 2.97527468 3.29854938 12.50000003 -0.25138935 -0.63505083 1.26780106 -Te 3.01557397 6.76636266 14.11594202 -0.35940815 0.62351303 1.53942523 -Te 4.42385027 7.53190793 17.65837777 -0.34920510 -0.74935424 0.95956613 -Te 2.15104988 3.02886153 19.03892000 0.05925929 1.15599380 0.85005964 -Te 5.65430417 7.75464110 21.21788894 0.00807731 -1.50648151 -0.69516723 -Te 7.12579801 5.28499682 23.47476050 0.32598985 0.46531102 -1.18037165 -Te 7.10128726 1.79214084 21.86542168 0.36234651 -0.60221810 -1.54520339 -Te 5.69136045 1.02682511 18.32135447 0.34932677 0.76008680 -0.99974181 +Lattice="30.28504777 0.0 0.0 0.0 31.6426447 0.0 0.0 0.0 30.74370339" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-201.15620388 stress="3.104819990143249e-06 -1.8422937656687095e-06 -1.9410512921148225e-05 -1.8422937656687095e-06 5.670130172954275e-05 -9.182320980725672e-07 -1.9410512921148225e-05 -9.182320980725672e-07 4.515092097891134e-05" free_energy=-201.15620388 dataset=MAD index=6 pbc="T T T" +C 12.84550598 16.69293324 15.94787986 -0.02706229 -0.22249841 -0.01995488 +C 13.06243293 14.45067753 15.51330563 -0.07466265 0.21698114 0.06491193 +C 13.49897736 17.05429762 14.76418764 -0.04717120 0.03274336 -0.01046822 +C 13.73015615 14.69148850 14.29740661 -0.05073873 -0.03827887 -0.02543617 +C 13.77115999 18.50468001 14.46077158 0.09055812 -0.03223616 -0.00313016 +C 13.92217729 16.01975148 13.91945182 -0.09479495 -0.02244733 0.08365586 +C 14.25773683 13.55864954 13.45161043 0.04234536 -0.02438515 0.09985648 +C 16.28533713 16.54802353 17.44459095 0.04112972 -0.22602607 -0.00360964 +C 16.28121897 18.48678166 15.83320093 -0.02620059 -0.03907822 -0.10427826 +C 16.42956846 17.00807056 16.12940514 0.06729209 0.05696263 0.05117332 +C 16.63906194 14.36507563 16.83878965 0.00249851 0.20391223 0.10959630 +C 16.70921241 16.05726478 15.14243634 0.01342482 -0.01937931 0.12720211 +C 16.78554618 14.70609474 15.48282263 0.04178748 -0.04923138 0.01452063 +C 16.95615336 13.64282562 14.42734579 -0.09072201 -0.04531048 0.05171547 +H 12.49999992 17.47336901 16.63407932 -0.02229676 -0.03267835 0.02134137 +H 12.90619873 13.42256655 15.85197396 -0.01659803 -0.00734636 0.01579667 +H 13.31559110 18.80639990 13.50477829 -0.00616383 0.01563151 0.01709733 +H 13.34590037 19.14264477 15.24970389 0.00873203 0.02026458 -0.03215927 +H 13.45915888 12.83943596 13.21400188 0.01340505 0.00314798 -0.02497792 +H 14.45768204 16.25439814 12.99639672 -0.02102422 0.02046748 -0.03102000 +H 14.65884472 13.93939884 12.49999997 -0.02722756 -0.02859410 0.01017215 +H 15.71967058 18.97713380 16.64367074 0.02975768 0.02022393 -0.04042174 +H 16.05020129 17.25756079 18.24370342 0.00435835 -0.00658785 0.04691376 +H 16.69070370 13.31606247 17.14399838 0.00096553 -0.01188267 0.02529573 +H 16.79841611 16.37313653 14.10064352 0.04419493 0.00588198 0.00454425 +H 17.17717061 14.09037444 13.44696322 0.01740679 -0.01993114 0.01450755 +H 17.27125141 18.97062270 15.79404698 -0.02846283 0.00717653 -0.00132290 +H 17.78504785 12.96363017 14.67797984 -0.00944343 -0.00101967 -0.02070063 +N 12.61094253 15.41947943 16.32440353 0.11947265 0.04693220 -0.25122243 +N 16.40425621 15.25731309 17.81346897 0.04998157 0.07790392 -0.26573368 +S 15.53993912 18.93855699 14.22236615 -0.07165745 -0.06509714 0.14343387 +S 15.52663732 12.49999993 14.25187610 0.02691584 0.16377920 -0.06729890 14 -Lattice="4.16667653 0.0 0.0 0.0 15.93631077 0.0 0.0 0.0 30.31339281" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-65.36928957 stress="6.484702663313261e-05 -0.0 -0.0 -0.0 -0.0005451232458777868 -1.7856801571423853e-05 -0.0 -1.7856801571423853e-05 -0.00027395385396451294" free_energy=-65.36928957 dataset=MAD pbc="T T T" -Br 1.04166913 12.47752336 16.74146452 0.00000000 -0.03858660 0.00833022 -Br 1.04166913 0.16522018 16.92705523 0.00000000 0.00050754 0.05710455 -Br 3.12500740 8.31438210 13.38633819 -0.00000000 -0.00050754 -0.05710455 -Br 1.04166913 5.20647703 13.91686469 -0.00000000 -0.00751577 -0.01588130 -Br 3.12500740 3.27310469 16.39653206 -0.00000000 0.00751577 0.01588130 -Br 1.04166913 15.16399030 13.47968100 -0.00000000 -0.04446222 -0.05845176 -Br 3.12500740 9.25190825 16.83370878 -0.00000000 0.04446222 0.05845176 -Br 1.04166913 6.18310292 17.81339277 -0.00000000 -0.01008213 0.04387904 -Br 3.12500740 2.29649999 12.50000004 0.00000000 0.01008213 -0.04387904 -Br 3.12500740 11.93840163 13.57193102 0.00000000 0.03858660 -0.00833022 -Ce 1.04166913 2.11742128 14.53778059 -0.00000000 0.02465712 -0.00416522 -Ce 3.12500740 6.36215438 15.77561283 0.00000000 -0.02465712 0.00416522 -Ce 1.04166913 10.05154005 14.79586427 0.00000000 -0.09567219 -0.04231981 -Ce 3.12500740 14.36439260 15.51752794 -0.00000000 0.09567219 0.04231981 -18 -Lattice="5.33974551 0.0 0.0 0.0 5.33974551 0.0 0.0 0.0 33.00924817" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-105.367018 stress="-0.0004670350199133302 -0.0 -0.0 -0.0 -0.0004670350199133302 0.0 -0.0 0.0 0.00028242988577255367" free_energy=-105.367018 dataset=MAD pbc="T T T" -Cd 0.00000000 0.00000000 16.50462408 0.00000000 -0.00000000 0.00000000 -Cd 2.66987276 2.66987276 16.50462408 0.00000000 -0.00000000 0.00000000 -Mo 2.66987276 0.00000000 13.52843732 0.00000000 -0.00000000 0.50271083 -Mo 0.00000000 2.66987276 19.48081085 0.00000000 -0.00000000 -0.50271083 -O 3.82773548 1.15786273 14.45013805 0.60768664 0.60768664 0.21970954 -O 4.18188278 3.82773548 18.55911012 -0.60768664 0.60768664 -0.21970954 -O 1.51201003 4.18188278 14.45013805 -0.60768664 -0.60768664 0.21970954 -O 1.15786273 1.51201003 18.55911012 0.60768664 -0.60768664 -0.21970954 -O 3.64873221 4.36088606 12.49999986 0.46607254 -0.46607254 -0.51026062 -O 4.36088606 1.69101330 20.50924831 -0.46607254 -0.46607254 0.51026062 -O 1.69101330 0.97885945 12.49999986 -0.46607254 0.46607254 -0.51026062 -O 0.97885945 3.64873221 20.50924831 0.46607254 0.46607254 0.51026062 -O 4.28674001 3.72287831 15.36395320 0.57367762 -0.57367762 -0.64745692 -O 3.72287831 1.05300550 17.64529497 -0.57367762 -0.57367762 0.64745692 -O 1.05300550 1.61686725 15.36395320 -0.57367762 0.57367762 -0.64745692 -O 1.61686725 4.28674001 17.64529497 0.57367762 0.57367762 0.64745692 -Te 0.00000000 2.66987276 14.08301679 0.00000000 -0.00000000 1.29823310 -Te 2.66987276 0.00000000 18.92623138 0.00000000 -0.00000000 -1.29823310 -12 -Lattice="7.74226482 0.0 0.0 1.55201288 8.04875871 0.0 0.0 0.0 29.82419261" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-46.92672235 stress="0.0017069204509016392 9.812152290769466e-05 -0.0 9.812152290769466e-05 0.0020657214735460457 -0.0 -0.0 -0.0 0.0004213839605666527" free_energy=-46.92672235 dataset=MAD pbc="T T T" -I 4.63009008 5.39889960 12.50000001 -0.01203060 0.12781889 0.04238081 -I 0.79305521 2.64985911 12.50000001 0.01203060 -0.12781889 0.04238081 -I 4.66418762 2.64985911 17.32419260 0.01203060 -0.12781889 -0.04238081 -I 8.50122249 5.39889960 17.32419260 -0.01203060 0.12781889 -0.04238081 -I 4.66090746 6.43503796 16.35073215 -0.01442804 0.03933513 0.09713040 -I 0.76223783 1.61372075 16.35073215 0.01442804 -0.03933513 0.09713040 -I 4.63337024 1.61372075 13.47346046 0.01442804 -0.03933513 -0.09713040 -I 8.53203987 6.43503796 13.47346046 -0.01442804 0.03933513 -0.09713040 -La 2.71157264 4.02437935 14.87992346 -0.00000000 0.00000000 0.00908132 -La 6.58270505 4.02437935 14.94426915 -0.00000000 0.00000000 -0.00908132 -Sm 5.80669862 0.00000000 15.97379312 -0.00000000 0.00000000 -0.41328595 -Sm 1.93556621 0.00000000 13.85039949 -0.00000000 0.00000000 0.41328595 -36 -Lattice="6.51903431 0.0 0.0 0.0 8.78977132 0.0 0.0 0.0 30.29357863" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-166.64836606 stress="4.659880754140636e-05 -0.0 -0.0 -0.0 0.00019889430157886374 0.0 -0.0 0.0 1.2520648310286468e-05" free_energy=-166.64836606 dataset=MAD pbc="T T T" -H 2.20215939 8.37047681 13.33814695 0.03287865 -0.01160987 0.01549466 -H 4.31687492 8.37047681 13.33814695 -0.03287865 -0.01160987 0.01549466 -H 0.81213517 6.59232849 13.65313897 0.02750291 -0.00000000 -0.01556953 -H 5.70689921 6.59232849 13.65313897 -0.02750291 0.00000000 -0.01556953 -H 1.34332192 0.57947402 12.49999997 -0.03772051 0.02104927 -0.08544520 -H 5.17571239 3.81541164 12.49999997 0.03772051 -0.02104927 -0.08544520 -H 1.34332192 3.81541164 12.49999997 -0.03772051 -0.02104927 -0.08544520 -H 5.17571239 0.57947402 12.49999997 0.03772051 0.02104927 -0.08544520 -H 4.31687492 4.81418017 13.33814695 -0.03287865 0.01160987 0.01549466 -H 2.20215939 4.81418017 13.33814695 0.03287865 0.01160987 0.01549466 -H 4.31687492 3.97559115 16.95543168 -0.03287865 -0.01160987 -0.01549466 -H 2.20215939 0.41929451 16.95543168 0.03287865 0.01160987 -0.01549466 -H 4.31687492 0.41929451 16.95543168 -0.03287865 0.01160987 -0.01549466 -H 2.20215939 3.97559115 16.95543168 0.03287865 -0.01160987 -0.01549466 -H 5.70689921 2.19744283 16.64043966 -0.02750291 0.00000000 0.01556953 -H 0.81213517 2.19744283 16.64043966 0.02750291 -0.00000000 0.01556953 -H 5.17571239 4.97435968 17.79357866 0.03772051 0.02104927 0.08544520 -H 1.34332192 8.21029730 17.79357866 -0.03772051 -0.02104927 0.08544520 -H 5.17571239 8.21029730 17.79357866 0.03772051 -0.02104927 0.08544520 -H 1.34332192 4.97435968 17.79357866 -0.03772051 0.02104927 0.08544520 -Na 3.25951716 2.19744283 14.20712764 0.00000000 -0.00000000 0.02719362 -Na 0.00000000 4.39488566 15.14678931 -0.00000000 0.00000000 0.00000000 -Na 0.00000000 0.00000000 15.14678931 0.00000000 0.00000000 0.00000000 -Na 3.25951716 6.59232849 16.08645099 -0.00000000 0.00000000 -0.02719362 -O 0.00000000 6.59232849 14.21998060 0.00000000 0.00000000 0.02842918 -O 1.70231543 0.47176988 13.39423763 0.01265514 -0.01586476 0.07037833 -O 4.81671888 3.92311578 13.39423763 -0.01265514 0.01586476 0.07037833 -O 1.70231543 3.92311578 13.39423763 0.01265514 0.01586476 0.07037833 -O 4.81671888 0.47176988 13.39423763 -0.01265514 -0.01586476 0.07037833 -O 0.00000000 2.19744283 16.07359803 0.00000000 -0.00000000 -0.02842918 -O 4.81671888 4.86665554 16.89934100 -0.01265514 -0.01586476 -0.07037833 -O 1.70231543 8.31800144 16.89934100 0.01265514 0.01586476 -0.07037833 -O 4.81671888 8.31800144 16.89934100 -0.01265514 0.01586476 -0.07037833 -O 1.70231543 4.86665554 16.89934100 0.01265514 -0.01586476 -0.07037833 -S 3.25951716 6.59232849 13.30553985 -0.00000000 0.00000000 0.00776797 -S 3.25951716 2.19744283 16.98803878 0.00000000 0.00000000 -0.00776797 +Lattice="28.73696422 0.0 0.0 0.0 31.52730546 0.0 0.0 0.0 30.19180686" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-92.30904083 stress="4.243533398087643e-05 1.6018365058394943e-05 -1.6525044527725018e-05 1.6018365058394943e-05 3.414136075252859e-05 1.7330143031381825e-05 -1.6525044527725018e-05 1.7330143031381825e-05 3.8978886091108296e-05" free_energy=-92.30904083 dataset=MAD index=7 pbc="T T T" +C 13.12980515 13.32184180 13.93922029 0.05730408 0.09548886 0.05421378 +C 13.88600199 16.81153524 17.06034995 0.14776396 0.15671054 0.00487034 +C 14.17064622 15.22977596 15.06090992 0.07205376 -0.08181732 -0.14951788 +C 14.30036832 13.78036169 13.38244653 -0.00281175 0.14122461 0.15113158 +C 14.52802399 16.32963092 15.93010034 0.05491323 0.03417589 0.03543252 +C 15.58555806 18.21223856 17.05519802 -0.21609968 -0.14842148 0.00359966 +H 12.50000010 12.49999998 13.61378069 -0.00853593 -0.00558914 0.01201481 +H 12.95909609 16.40255105 17.46108127 -0.00067223 0.01120690 0.01703266 +H 14.77700766 13.35820918 12.50000010 -0.00417112 -0.00849980 -0.00938218 +H 16.23696412 19.02730548 17.36782059 -0.01714717 -0.01571737 -0.01546623 +N 14.48150976 17.87334998 17.69180676 0.15479284 -0.10048293 -0.22255081 +N 14.88459626 14.85076321 14.01185181 -0.24119635 -0.06958151 0.12753855 +S 12.72702959 14.26431087 15.32063071 0.15046852 -0.00880087 -0.16702335 +S 15.96144072 17.26755060 15.65137410 -0.14666217 0.00010363 0.15810655 +31 +Lattice="29.50809657 0.0 0.0 0.0 34.75273603 0.0 0.0 0.0 31.93328995" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-175.58436811 stress="7.843257626444077e-05 1.2635373489529326e-06 -9.67109356037359e-07 1.2635373489529326e-06 6.861599312634285e-05 -7.685232601791315e-07 -9.67109356037359e-07 -7.685232601791315e-07 5.8350052538726945e-05" free_energy=-175.58436811 dataset=MAD index=8 pbc="T T T" +C 13.29784054 20.45813465 17.79123333 0.17335001 -0.04787844 -0.01232184 +C 13.70054845 18.37364504 16.69158335 -0.18158348 0.09506763 0.05156417 +C 14.09415931 21.47894484 18.58224806 -0.06305792 -0.07870421 -0.07299242 +C 14.80402910 17.42962728 16.18094865 -0.00500037 -0.01603540 0.00186859 +C 14.85128484 13.44072422 16.33075410 0.04326546 0.12889616 0.04096895 +C 15.37121042 13.80251654 17.71802594 -0.05316056 0.09240176 -0.08032641 +C 15.78956352 18.18214113 15.26700096 0.16513349 0.08445847 -0.09479277 +C 15.87818076 19.77650700 13.45664272 -0.09960363 0.00735929 0.16707428 +C 15.91322310 21.20151896 13.98681389 0.00275500 -0.11155046 -0.05762168 +H 12.57271566 19.91464773 18.41203309 0.01095097 0.00246273 -0.00247960 +H 12.75328986 20.90689534 16.94767077 0.00196175 0.01628330 0.00982710 +H 13.41527952 22.25273605 18.96842884 0.01219044 -0.01870486 0.00255782 +H 13.76360489 13.29427897 16.33475087 -0.00180121 0.00725005 -0.03276542 +H 14.60313473 21.00681814 19.43329004 -0.00494854 0.01535799 -0.01822864 +H 14.84858249 21.96739002 17.95095662 -0.00969050 0.00461716 0.00542551 +H 14.89494561 21.59759450 14.09996535 0.02305575 0.01413191 0.01641063 +H 15.08108121 13.01655943 18.43708699 0.02410629 0.01137260 -0.01245568 +H 15.32423471 12.49999998 15.99756790 -0.03347411 0.01112309 0.00638626 +H 15.34530320 19.70904116 12.49999991 0.00644067 -0.01773048 0.00325008 +H 16.42272701 21.23785399 14.95896287 0.00052672 0.03356730 -0.01729190 +H 16.45837162 21.84638864 13.28222149 0.00208313 -0.00727905 0.01696630 +H 16.46482415 13.89095704 17.72497558 0.00902715 -0.01739432 0.02679282 +H 16.88411001 19.35015696 13.35545986 -0.02411479 -0.02470347 0.01824320 +O 12.50000003 18.14345890 16.62826123 0.43231712 0.05080973 0.01626301 +O 14.25285326 19.48808188 17.23992935 -0.29072312 -0.14424633 -0.04062144 +O 15.09509637 18.93372778 14.36997952 0.27905143 -0.07148869 0.07334578 +O 17.00809654 18.09690761 15.33593216 -0.43761658 0.03558107 -0.00755926 +S 13.90841263 16.10927110 15.20789117 0.15559311 0.00516559 0.06701968 +S 14.69807467 15.34239394 18.47393450 0.13878734 -0.01936095 -0.13745338 +S 15.26123050 14.61233835 14.96869230 -0.12874843 0.01265628 0.13698155 +S 15.82435505 16.79662948 17.61443020 -0.14707260 -0.05348545 -0.07403527 +17 +Lattice="30.76218324 0.0 0.0 0.0 30.30437351 0.0 0.0 0.0 28.95145036" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-115.47000922 stress="4.577433539342282e-05 1.541162795626783e-05 -2.6301107788577713e-05 1.541162795626783e-05 5.4271550883436784e-05 2.9162827239776938e-06 -2.6301107788577713e-05 2.9162827239776938e-06 3.260139944740854e-05" free_energy=-115.47000922 dataset=MAD index=9 pbc="T T T" +C 13.39180090 13.12939043 15.65618033 -0.10283862 -0.08866655 0.03631161 +C 14.83191620 14.79321751 15.00515948 -0.08402511 -0.02745071 0.05822700 +C 15.15146515 13.61395676 14.31976169 -0.07578370 -0.11232001 0.04262042 +C 15.54506728 15.96998937 14.80841730 0.02637549 -0.09670424 -0.06731257 +C 16.19749135 13.55630966 13.41628594 -0.02206969 0.10588910 0.04716054 +C 16.61556727 15.93365018 13.88681736 0.08106315 0.08751505 -0.01491191 +C 16.92961347 14.73606528 13.20864672 -0.10009580 -0.00807597 0.06465089 +H 13.24340044 15.07311870 16.45145032 0.04053366 -0.05216808 -0.04883775 +H 15.29169056 16.89211872 15.33250224 -0.00780899 -0.00355778 0.01121217 +H 16.44411362 12.63629282 12.88931598 0.00407852 -0.01031300 -0.00393810 +H 17.31795527 17.80437340 14.34936050 0.02992369 -0.05015831 -0.09155734 +H 17.75898531 14.73112082 12.50000004 -0.00173337 -0.00405771 -0.00302731 +H 18.26218326 16.96699962 13.23311417 -0.07360051 0.02633969 0.03024909 +N 13.75067807 14.46433142 15.82038542 0.02679657 -0.14194035 -0.08907893 +N 17.32725868 17.11108661 13.60531256 -0.03130699 -0.10657751 0.08756415 +O 12.49999998 12.50000011 16.19424332 0.31057138 0.20268129 -0.18596881 +O 14.28165457 12.59044594 14.70567092 -0.02007967 0.27956509 0.12663682 +23 +Lattice="31.05042752 0.0 0.0 0.0 31.7556877 0.0 0.0 0.0 34.63049902" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-158.23441196 stress="4.384706348100521e-05 3.41318861416755e-05 7.119146448601081e-06 3.41318861416755e-05 5.2048337815815415e-05 6.7169810495839195e-06 7.119146448601081e-06 6.7169810495839195e-06 8.544834459738986e-05" free_energy=-158.23441196 dataset=MAD index=10 pbc="T T T" +C 14.95357632 14.95258441 20.04961484 -0.00978705 -0.03590643 0.09615873 +C 15.44180051 15.96308787 15.33364422 -0.08572253 -0.09149084 0.03640249 +C 15.49208109 15.65580586 18.91425532 0.09299187 0.11662805 -0.02118379 +C 16.00965880 16.81874932 14.31144643 0.03264682 0.06009833 -0.11764797 +H 13.82510473 13.59009425 19.00745742 0.00057033 -0.00108695 0.10032121 +H 17.14401755 18.00113297 15.58413389 -0.01179552 0.00202011 -0.09054824 +N 13.30214319 13.36107032 21.00617502 0.00559396 -0.00906137 -0.04742699 +N 14.11685579 13.86593780 19.95150975 0.02538095 0.09465685 0.04085729 +N 14.65346307 15.06178492 14.73718617 0.14459545 0.16772040 0.07273419 +N 15.43866007 15.51076303 21.15331170 -0.05741423 -0.07211615 -0.23326192 +N 15.20377911 15.37767907 17.53450801 0.07251625 0.11662844 -0.04212619 +N 15.57308917 16.45041065 13.12161486 0.06205598 0.05018138 0.22681198 +N 15.73563195 16.17551182 16.66235517 -0.16989126 -0.20028838 -0.02759447 +N 16.28784424 16.62454614 19.31871149 -0.13158855 -0.16323673 -0.03355663 +N 16.84524848 17.87346113 14.61639187 -0.01815721 -0.10549139 -0.06871060 +N 17.72253546 18.50973873 13.68905221 -0.02366744 -0.01504665 0.04073424 +O 12.50000010 12.49999992 20.63777162 0.07915460 0.08688885 0.02835875 +O 13.49393764 13.80980137 22.13049919 0.02034400 -0.00757253 -0.08587907 +O 14.73292733 15.35208271 13.40703355 0.05385102 0.02684599 0.05687317 +O 14.44496752 14.38774409 17.30425121 0.04721812 0.08048084 0.01455843 +O 16.25968678 16.54605433 20.67810853 -0.03922230 -0.03655758 -0.04660471 +O 17.54736447 18.27249358 12.49999983 -0.00460330 0.00659536 0.11078663 +O 18.55042742 19.25568778 14.22041254 -0.08506996 -0.07088959 -0.01005654 +23 +Lattice="29.89037225 0.0 0.0 0.0 28.94085965 0.0 0.0 0.0 31.66391107" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-126.82781994 stress="2.7795624665752207e-05 -1.3161801093733699e-05 -4.183945710462835e-06 -1.3161801093733699e-05 3.062828989197045e-05 -1.5847753406438922e-06 -4.183945710462835e-06 -1.5847753406438922e-06 2.2322027132153746e-05" free_energy=-126.82781994 dataset=MAD index=11 pbc="T T T" +C 13.25090179 14.35077905 16.47444985 0.05888171 -0.01308338 0.04066413 +C 14.47550047 13.78830939 18.58067844 0.02711151 0.02775141 -0.09301300 +C 14.62733908 14.39019853 17.17327649 0.03261671 -0.04426328 -0.00517517 +C 15.13705332 15.84033673 17.31397254 -0.02464168 -0.08957381 0.02060834 +C 16.17957391 13.58390502 15.24255400 0.02642814 -0.01560132 0.00172526 +C 16.23809746 14.73070395 13.04594299 -0.04324568 -0.03870732 0.17671145 +H 12.50000004 14.82538281 17.12137554 -0.02303074 0.00511312 -0.02042081 +H 12.94902188 13.31180653 16.28759637 -0.02236301 0.00891927 0.00600153 +H 13.23215544 14.88512138 15.51455871 -0.00174572 -0.01318307 -0.01494360 +H 13.75275336 14.37223870 19.16391122 -0.00191705 -0.02042012 0.03540499 +H 14.12085360 12.74887353 18.51955316 -0.00562768 0.02151748 0.04160932 +H 14.38776027 16.44085957 17.84909802 0.02951644 0.03710960 -0.00126823 +H 14.99938096 15.18314625 14.71230824 0.03795114 -0.05293040 -0.03582366 +H 15.32763942 16.32467418 16.34631487 -0.00721775 0.00590013 0.02767591 +H 15.44205259 13.80708448 19.10517973 -0.03409143 -0.03355392 0.04134361 +H 15.59602597 15.45769458 12.53284831 0.01715080 0.00114313 -0.02677365 +H 16.03413961 12.78304400 17.05530689 -0.00640267 0.05954381 -0.06876615 +H 16.07496956 15.85579202 17.88580378 -0.00890974 0.03193832 -0.01387975 +H 16.23879630 13.77721810 12.49999985 -0.00605999 0.04489817 -0.00289680 +H 17.27335708 15.10377912 13.07377209 -0.01974877 -0.00711137 -0.03239517 +N 15.61881797 13.52180083 16.49494147 0.04698541 0.03631690 -0.11440759 +N 15.71093382 14.53845474 14.39091638 0.11578895 -0.10794618 -0.03463022 +S 17.39037221 12.50000008 14.79955150 -0.18742890 0.15622282 0.07264925 +16 +Lattice="29.0767433 0.0 0.0 0.0 30.77073836 0.0 0.0 0.0 30.11351831" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-89.09456277 stress="1.7842726968344988e-05 7.465306786231692e-06 -9.401129566151763e-06 7.465306786231692e-06 2.2688366268788336e-05 -6.073612530396999e-08 -9.401129566151763e-06 -6.073612530396999e-08 4.571781852828794e-05" free_energy=-89.09456277 dataset=MAD index=12 pbc="T T T" +C 13.52505907 15.22787685 13.45815413 0.07577409 -0.06455051 0.09334154 +C 13.96422722 13.05262350 14.70859449 0.05812239 0.10231926 -0.00048213 +C 14.43411001 14.48591311 14.43922997 -0.10688499 0.00125786 0.05916551 +C 15.61628898 16.71220342 15.60334601 0.11616034 0.10337391 -0.13650380 +H 12.50000006 15.28736746 13.85308268 0.00957609 0.00406075 -0.04581307 +H 12.94861903 13.03729445 15.13221881 0.01747298 -0.00429851 -0.01982241 +H 13.50133884 14.68378927 12.50000009 -0.01998161 0.04131940 0.00720005 +H 13.90321956 16.24097879 13.27640369 -0.04244145 -0.02015069 -0.03489918 +H 13.94224520 12.50000012 13.75768396 -0.00977985 -0.02755048 0.03412199 +H 14.63593866 12.53168906 15.40431643 -0.01094316 -0.02306362 -0.02951257 +H 15.46856109 14.48833938 14.06730634 -0.02171723 -0.00153495 -0.01710562 +H 15.66704011 17.26042751 17.61351822 0.01335806 0.04574209 -0.10781472 +H 16.57674324 18.27073824 16.51609006 -0.05198369 -0.07327520 0.03220543 +N 15.88284450 17.54425926 16.66351501 -0.00620674 -0.10778078 -0.14027234 +O 16.05666992 16.89279965 14.46603582 -0.11997622 -0.03924035 0.42509178 +S 14.52257018 15.35089980 16.06210378 0.09945100 0.06337181 -0.11890046 +12 +Lattice="29.72102259 0.0 0.0 0.0 29.60716229 0.0 0.0 0.0 29.11575817" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-68.45871899 stress="2.011222082613478e-05 1.2751284555506105e-05 9.190478633153202e-06 1.2751284555506105e-05 3.970509816092306e-05 -2.0175515970180358e-05 9.190478633153202e-06 -2.0175515970180358e-05 5.2746038671943156e-05" free_energy=-68.45871899 dataset=MAD index=13 pbc="T T T" +C 13.15068999 13.37320170 13.38132032 0.08746743 0.10524465 0.02096071 +C 15.01051508 14.87913152 14.68140036 -0.01102839 -0.06236536 0.03966383 +C 15.91934858 16.11729061 14.70457272 0.08813938 0.18941764 -0.11276630 +H 12.55982209 13.42328517 14.30571624 -0.02322836 -0.00450210 -0.04208021 +H 12.49999992 13.31193086 12.50000001 0.01154082 -0.00174537 0.02271661 +H 13.81427364 12.50000003 13.43613802 -0.02409589 0.00877974 -0.02155516 +H 16.50158490 15.63189391 16.61575816 -0.00426081 0.07008035 -0.09062125 +H 17.22102267 17.10716226 15.93835559 -0.04966646 -0.08426647 0.00335446 +N 16.59156886 16.31566718 15.86565558 -0.08598501 -0.05397569 -0.14601115 +O 15.99411271 16.85560471 13.70983459 -0.05498066 -0.24622990 0.33924191 +S 14.12564445 14.88036969 13.19161835 0.03688485 -0.13055724 0.17628538 +S 14.93147915 13.76215750 15.89359186 0.02921309 0.21011975 -0.18918883 +12 +Lattice="29.72102259 0.0 0.0 0.0 29.60716229 0.0 0.0 0.0 29.11575817" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-68.45871899 stress="2.011222082613478e-05 1.2751284555506105e-05 9.190478633153202e-06 1.2751284555506105e-05 3.970509816092306e-05 -2.0175515970180358e-05 9.190478633153202e-06 -2.0175515970180358e-05 5.2746038671943156e-05" free_energy=-68.45871899 dataset=MAD index=14 pbc="T T T" +C 13.15068999 13.37320170 13.38132032 0.08746743 0.10524465 0.02096071 +C 15.01051508 14.87913152 14.68140036 -0.01102839 -0.06236536 0.03966382 +C 15.91934858 16.11729061 14.70457272 0.08813938 0.18941764 -0.11276630 +H 12.55982209 13.42328517 14.30571624 -0.02322836 -0.00450210 -0.04208021 +H 12.49999992 13.31193086 12.50000001 0.01154083 -0.00174537 0.02271661 +H 13.81427364 12.50000003 13.43613802 -0.02409589 0.00877974 -0.02155516 +H 16.50158490 15.63189391 16.61575816 -0.00426081 0.07008035 -0.09062125 +H 17.22102267 17.10716226 15.93835559 -0.04966646 -0.08426647 0.00335446 +N 16.59156886 16.31566718 15.86565558 -0.08598501 -0.05397569 -0.14601115 +O 15.99411271 16.85560471 13.70983459 -0.05498066 -0.24622990 0.33924191 +S 14.12564445 14.88036969 13.19161835 0.03688485 -0.13055724 0.17628538 +S 14.93147915 13.76215750 15.89359186 0.02921309 0.21011975 -0.18918883 +18 +Lattice="27.01482039 0.0 0.0 0.0 30.80640911 0.0 0.0 0.0 30.80377369" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-109.04158627 stress="9.323435260552768e-06 1.3613979705376563e-07 3.4096053637783805e-06 1.3613979705376563e-07 5.584181471536301e-05 1.0139181778778332e-05 3.4096053637783805e-06 1.0139181778778332e-05 4.303318941551741e-05" free_energy=-109.04158627 dataset=MAD index=15 pbc="T T T" +C 13.31559173 16.38782760 13.59265400 -0.03237695 -0.12337614 -0.24478956 +C 13.34459701 17.89441597 13.55611610 -0.00571782 -0.10634934 0.01798771 +C 13.41350506 15.64992415 14.86705632 -0.00050568 0.02437511 -0.01104374 +C 13.41117449 14.25273705 14.83634065 -0.02791935 -0.02835374 -0.22547954 +C 13.50751690 16.31709116 16.18208575 -0.00493458 0.25856297 0.07160006 +C 13.62518428 15.45023454 17.44021722 -0.00916491 0.03949637 -0.11956598 +H 12.49999999 18.30640918 14.12586917 0.00188454 0.01673066 -0.02504333 +H 12.74543530 14.80043526 17.56085373 -0.00020867 0.01089778 0.04564163 +H 13.22325400 14.06097547 12.85099092 0.02281933 -0.04304579 0.05938068 +H 13.31139984 12.49999993 13.77745877 0.00112316 0.08281033 -0.03476570 +H 13.30820210 18.21806594 12.50921966 0.00153796 -0.00883081 0.02675003 +H 13.49494340 13.69539859 15.76961336 -0.00088172 -0.01453497 0.00545897 +H 13.69806000 16.11834484 18.30377360 -0.00005519 0.00053883 -0.00282595 +H 14.23930030 18.27782791 14.06461586 0.00067103 0.02400900 -0.03252401 +H 14.51482040 14.80371307 17.40579246 0.00616776 0.01613278 0.03905879 +N 13.31087251 13.51169258 13.72862617 -0.00058649 0.10183898 0.13681959 +O 13.20952452 15.76391649 12.50000009 0.03598533 0.14861095 0.34871808 +O 13.48797870 17.55294294 16.31765038 0.01216224 -0.39951297 -0.05537773 +10 +Lattice="27.49392206 0.0 0.0 0.0 29.78077197 0.0 0.0 0.0 28.23400985" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-60.21778425 stress="2.3628537271438386e-05 -5.923329473663982e-06 -1.662633173781985e-05 -5.923329473663982e-06 1.7951497747881755e-05 -3.231223032960637e-06 -1.662633173781985e-05 -3.231223032960637e-06 2.9741040645198763e-05" free_energy=-60.21778425 dataset=MAD index=16 pbc="T T T" +C 13.30877115 15.53666864 14.28866460 -0.19553615 0.12854722 0.11245281 +C 14.21325712 13.34059759 14.93851833 0.00144279 0.05761688 -0.04541141 +C 14.26300023 14.39497361 14.11797787 -0.09362813 0.02120721 0.06071068 +H 12.74575584 17.28077211 13.35010061 0.07166004 -0.07785242 -0.02020338 +H 13.46559428 13.31826350 15.73400987 0.03612673 -0.01527271 0.01311042 +H 13.99003947 16.39254540 12.49999998 -0.05931329 0.03981435 0.08723578 +H 14.89844470 12.49999986 14.83493453 -0.01160043 -0.01370740 0.00568600 +H 14.99392202 14.44582785 13.30559421 -0.00240602 0.00010531 0.01119193 +N 13.40627284 16.51049065 13.32031853 -0.02266799 -0.10522226 0.09270617 +O 12.50000004 15.62079515 15.22460424 0.27592245 -0.03523618 -0.31747900 +34 +Lattice="34.47530113 0.0 0.0 0.0 34.34574327 0.0 0.0 0.0 31.05464182" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-216.62611625 stress="4.2773361632116016e-05 2.461904604518868e-05 1.650930968321867e-05 2.461904604518868e-05 4.159348547148642e-05 -6.618795869524649e-06 1.650930968321867e-05 -6.618795869524649e-06 5.3237532549569966e-05" free_energy=-216.62611625 dataset=MAD index=17 pbc="T T T" +C 13.28649146 13.48996968 14.27757095 0.06238241 0.07839989 0.02526471 +C 13.64690074 14.57404361 13.44548977 0.06806160 -0.03427682 0.09473365 +C 13.93190875 13.32214196 15.48807467 -0.00756317 0.09557837 -0.06997316 +C 14.65739630 15.44631112 13.81624120 -0.02504234 -0.07033795 0.05125286 +C 14.95612030 14.21304066 15.90339480 0.01528008 -0.01551155 -0.01159657 +C 15.36024219 15.29224779 15.04268248 -0.00116797 -0.03039522 0.02429195 +C 15.58813841 14.05306334 17.16964626 0.02342387 0.08475255 -0.04910072 +C 16.43984693 16.16130191 15.46548770 0.00729750 0.01478744 0.02247304 +C 16.58317662 14.90537322 17.58470801 -0.03589491 -0.00936997 -0.08651826 +C 16.94093716 17.19898093 14.59719836 0.14674929 0.07838767 0.14853165 +C 17.01920506 15.95306848 16.73905689 0.14120021 0.11811425 0.09039659 +C 19.29310146 19.89202276 14.30884825 0.00484399 -0.02428711 -0.02962808 +C 20.84807682 20.82213674 15.99592024 -0.09707347 -0.14375176 0.04352442 +C 21.25628990 20.52411117 17.43576871 -0.03263870 0.02878004 -0.11687017 +H 12.49999987 12.80166656 13.96868688 -0.01264423 -0.00831810 0.00044855 +H 13.12507983 14.72956732 12.50000014 0.00763988 -0.01037455 0.00442911 +H 13.66078946 12.50000000 16.15359677 -0.01316403 0.00326435 -0.00176043 +H 14.89318081 16.27119043 13.14592458 0.01724228 0.01799788 -0.01756300 +H 15.25637087 13.24018718 17.81702251 0.00953324 -0.02697603 0.01855296 +H 16.53235003 17.28003585 13.58239882 -0.01750125 0.00601324 -0.01944694 +H 17.06814206 14.79986653 18.55464168 0.00029825 -0.01582229 0.01140219 +H 17.92036944 18.96643348 13.10594049 0.06454277 0.01704961 0.10965430 +H 18.22097062 17.41252352 16.49534440 -0.05184564 -0.08653830 0.04108438 +H 19.47911122 19.18802775 16.22084280 0.00742010 0.07790300 -0.07880035 +H 20.38738096 20.55572127 18.10966717 0.02223351 0.01334821 0.01759528 +H 20.45448472 21.84574327 15.89750839 -0.00569640 0.00086092 0.00624194 +H 21.73069762 19.53616651 17.52333565 -0.00528418 0.00695066 0.01292227 +H 21.70712410 20.75266148 15.31164673 0.01696649 0.01238284 0.01319958 +H 21.97530126 21.27956468 17.77721946 0.00858899 -0.02481381 0.02338528 +N 17.88897347 18.03124629 14.96290838 -0.12075068 -0.05627793 -0.18132730 +N 18.31676162 18.93985915 14.05060127 0.08856680 0.07901514 0.07261603 +N 19.82216943 19.87549799 15.55440242 -0.00035811 0.07896240 -0.16565580 +O 18.02570803 16.73570699 17.21319388 -0.19742993 -0.09871264 -0.18324444 +S 19.72922988 20.94983971 13.08703380 -0.08821625 -0.15678441 0.17948450 +17 +Lattice="28.89644889 0.0 0.0 0.0 29.62072656 0.0 0.0 0.0 30.32493096" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-104.16854015 stress="2.163479328683012e-05 1.97661166620863e-05 6.989909760640542e-06 1.97661166620863e-05 4.154098189671949e-05 7.364306685556649e-06 6.989909760640542e-06 7.364306685556649e-06 5.554113001322358e-05" free_energy=-104.16854015 dataset=MAD index=18 pbc="T T T" +C 13.38495996 13.27821372 16.81376562 0.02161150 0.09300144 -0.05380533 +C 13.91079153 14.44776826 15.97766088 0.08548208 -0.07363583 0.00231437 +C 14.26738556 13.99657529 14.55765384 0.02983632 0.15383421 0.03278115 +C 14.91949201 15.06779850 13.71076888 0.07845977 0.12678628 -0.24890375 +C 15.15770219 15.07420575 16.61211727 -0.03858322 0.05578445 -0.14292173 +C 15.77736169 16.17454288 15.77974886 0.14025390 0.21450891 -0.05463099 +H 12.50000014 12.82391057 16.34518509 0.00601089 0.00760356 0.03868331 +H 13.13008230 15.22282005 15.91210414 -0.04387402 0.01450716 -0.00075441 +H 13.10898674 13.60913944 17.82493104 -0.01177660 -0.03691427 -0.00667101 +H 13.38965563 13.63997373 14.00280646 0.02766764 -0.01109627 -0.01823748 +H 14.15857482 12.49999993 16.90571688 -0.03514017 -0.01745856 0.03023700 +H 14.95640289 15.49768143 17.60449912 0.02254075 -0.01375732 0.00117859 +H 14.97682227 13.15103062 14.61113943 0.00875675 0.00324853 -0.03448673 +H 15.92790410 14.29280506 16.74131936 0.03422772 0.01884517 0.02700830 +O 14.88336451 15.11749141 12.49999992 0.00853975 -0.02461980 0.41334353 +O 15.63779675 16.08608176 14.37648754 -0.12900310 -0.19293508 0.15231604 +O 16.39644875 17.12072663 16.21629929 -0.20500997 -0.31770256 -0.13745084 +12 +Lattice="28.34898121 0.0 0.0 0.0 26.77641103 0.0 0.0 0.0 29.98635184" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-69.20731219 stress="5.091626537358097e-05 1.6938956446917092e-06 2.3312598320995298e-06 1.6938956446917092e-06 1.4255875228409775e-05 -4.55193260550666e-08 2.3312598320995298e-06 -4.55193260550666e-08 4.870029869805475e-05" free_energy=-69.20731219 dataset=MAD index=19 pbc="T T T" +C 13.53868617 13.35634614 17.09259778 0.02464347 -0.00092790 -0.19390329 +C 14.71950402 13.38977167 14.94488890 0.15636358 -0.02151302 0.08524380 +H 12.49999991 13.29318996 17.43792210 0.02747776 -0.00836513 -0.00236712 +H 12.68790603 13.50049132 15.11447731 0.08979282 -0.02062429 0.00591262 +H 13.03977104 12.94596738 12.49999998 0.01755605 0.07701115 0.02979903 +H 13.99716007 14.27641093 17.48593985 -0.01403407 -0.01569446 -0.00113003 +H 14.10287683 12.50000010 17.48635186 -0.01629920 0.02479000 0.01221372 +H 15.33029473 13.90723491 13.09264034 -0.06333812 -0.05327709 0.06383824 +N 13.54428765 13.33316874 15.63350688 0.13943391 0.03943103 0.01530948 +N 14.60616083 13.32785845 13.52663761 0.02667272 0.07244430 0.17123551 +O 13.32396759 13.73525244 13.00066380 0.01867566 -0.08810861 0.00421824 +O 15.84898130 13.40697042 15.45607673 -0.40694457 -0.00516599 -0.19037021 +3 +Lattice="26.00670571 0.0 0.0 0.0 25.65467537 0.0 0.0 0.0 26.15226433" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-14.23204336 stress="6.187226721015451e-06 -4.813826328428722e-07 -2.786877515270756e-06 -4.813826328428722e-07 6.367250568733303e-06 -6.717112121275563e-07 -2.786877515270756e-06 -6.717112121275563e-07 6.7017892163715194e-06" free_energy=-14.23204336 dataset=MAD index=20 pbc="T T T" +H 12.50000009 12.49999993 13.65226446 0.03102119 0.05030821 -0.05436968 +H 13.50670562 12.67049603 12.49999987 -0.05938168 0.03805900 0.04781746 +O 12.83828023 13.15467544 13.01625656 0.02836048 -0.08836722 0.00655222 +3 +Lattice="25.52016102 0.0 0.0 0.0 25.46294928 0.0 0.0 0.0 26.52309069" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-14.23203302 stress="5.134983180501046e-06 1.5129979856962348e-06 5.741626659991269e-07 1.5129979856962348e-06 5.1229557924154684e-06 -5.163350839478185e-07 5.741626659991269e-07 -5.163350839478185e-07 9.264421791767542e-06" free_energy=-14.23203302 dataset=MAD index=21 pbc="T T T" +H 12.80728668 12.96294940 12.50000004 -0.02400699 -0.03763869 0.07272417 +H 13.02016106 12.89141201 14.02309065 -0.04053733 -0.02898649 -0.06270715 +O 12.49999996 12.49999988 13.29937205 0.06454432 0.06662518 -0.01001701 +3 +Lattice="26.09881854 0.0 0.0 0.0 25.94734346 0.0 0.0 0.0 25.53200653" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-14.23200931 stress="7.86104967235832e-06 -1.3789366111813883e-06 4.195604849509985e-07 -1.3789366111813883e-06 6.7870295065037064e-06 -2.075900969232268e-06 4.195604849509985e-07 -2.075900969232268e-06 4.847162228670065e-06" free_energy=-14.23200931 dataset=MAD index=22 pbc="T T T" +H 12.49999991 13.44734334 12.51685939 0.07805540 -0.01585980 0.00162546 +H 13.59881863 12.50000012 13.03200643 -0.01701463 0.06984744 -0.04567055 +O 13.46263343 13.30384415 12.50000010 -0.06104077 -0.05398764 0.04404509 +3 +Lattice="25.24712862 0.0 0.0 0.0 26.25672996 0.0 0.0 0.0 25.89763576" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-14.23199298 stress="3.7694907799768096e-06 -3.266431385939744e-07 1.0118484934516903e-06 -3.266431385939744e-07 8.620847302779468e-06 -1.2212074340611923e-06 1.0118484934516903e-06 -1.2212074340611923e-06 7.195966942922452e-06" free_energy=-14.23199298 dataset=MAD index=23 pbc="T T T" +H 12.50000007 13.75673001 12.49999994 0.02000134 -0.02829778 0.07240920 +H 12.73359837 12.49999995 13.35807925 -0.00015425 0.08489087 -0.00131233 +O 12.74712855 13.47262274 13.39763582 -0.01984709 -0.05659309 -0.07109687 +34 +Lattice="30.83922738 0.0 0.0 0.0 32.24724485 0.0 0.0 0.0 33.36444649" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-196.11802505 stress="1.8637589397035346e-05 -2.626801530719228e-06 3.327535760282142e-07 -2.626801530719228e-06 3.142593603373095e-05 3.2603708805785116e-06 3.327535760282142e-07 3.2603708805785116e-06 2.6226715241306312e-05" free_energy=-196.11802505 dataset=MAD index=24 pbc="T T T" +C 13.59217791 14.69926775 19.81311454 0.04713529 -0.00162386 -0.06294927 +C 14.64740252 14.55406711 18.71732936 -0.03893882 0.00486248 -0.03245335 +C 14.84329514 13.06319604 18.37600407 -0.03531530 0.11568635 0.02967712 +C 15.34507374 18.68744253 14.44846421 -0.00426452 -0.11990484 0.06809960 +C 15.38515887 16.50385420 15.64147205 0.00391451 0.06965355 -0.03057328 +C 15.43171161 15.40687323 16.65746649 -0.00347292 0.08344347 0.10173134 +C 15.40162363 17.61767533 13.58282064 -0.01439290 0.02634338 0.11643452 +C 15.42071619 16.36930838 14.27010822 0.00953658 0.11112041 0.01735267 +C 15.80002512 16.66274412 19.63749844 0.00576619 -0.08249314 -0.03184349 +C 16.00443646 15.27277693 19.00490220 0.03107830 0.03626434 -0.00534540 +C 16.95712280 14.46474676 19.88096915 -0.04236646 0.04321534 -0.08500857 +H 12.49999989 15.45895673 16.76683048 0.02503033 -0.07664505 -0.02898373 +H 12.67893433 14.16764257 19.51070354 -0.01517894 0.01622684 0.04192067 +H 13.34408681 15.75415413 19.98341102 -0.04036061 -0.03737648 0.02954499 +H 13.91735998 12.66634564 17.94002184 0.02266336 -0.02564235 -0.00322604 +H 13.95071816 14.25596358 20.75320954 -0.04401692 0.00295769 0.01152787 +H 15.06545446 12.49999984 19.29255511 -0.02446149 -0.03212334 -0.03881087 +H 15.10299382 17.26987719 19.04665080 0.01242402 0.02578533 0.03544144 +H 15.32168002 19.74724501 14.21010493 -0.00572972 -0.01419255 0.00543151 +H 15.39953334 16.56246583 20.65587878 0.02635548 0.05052076 0.01216582 +H 15.43393944 17.72459623 12.49999989 -0.01452288 -0.00830565 -0.00502313 +H 15.45938272 15.39630871 13.78200572 0.01601385 0.00185148 -0.01558039 +H 15.53443985 14.44945028 16.11430665 0.02521831 0.02476568 0.00083729 +H 15.66959153 12.90356766 17.67101432 -0.03729856 -0.05787391 0.02114173 +H 16.48691432 14.32029619 20.86444660 0.05026852 -0.01239980 0.01126738 +H 16.76563032 17.18243781 19.68558562 -0.00684673 0.00297542 0.00623737 +H 17.19479271 13.48748626 19.45081736 0.04086301 0.00992725 0.03348063 +H 17.89564406 15.01751194 20.02920339 -0.01364830 -0.02546585 0.01220157 +H 18.33922749 15.08388838 17.06754623 -0.03299834 -0.05520963 -0.00685837 +N 14.23762135 15.37880201 17.53843001 0.18508432 -0.11338814 -0.00937075 +N 16.57179005 15.54494626 17.61619353 -0.15366484 -0.07427903 0.00883494 +O 13.16152630 14.74368091 16.80802456 -0.04448744 0.09156478 0.01455021 +O 17.54844494 14.53632822 17.22423568 0.05675140 0.08234563 0.00716140 +S 15.31910063 18.17540788 16.09284197 0.01386222 -0.06258657 -0.22901341 +21 +Lattice="29.92804267 0.0 0.0 0.0 29.07678357 0.0 0.0 0.0 34.00398809" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-140.24620724 stress="3.491593203505071e-05 1.8533468541797364e-05 7.430435474745383e-06 1.8533468541797364e-05 4.277725633381056e-05 -6.510792795610366e-06 7.430435474745383e-06 -6.510792795610366e-06 4.895101387813236e-05" free_energy=-140.24620724 dataset=MAD index=25 pbc="T T T" +C 13.07680176 13.38564532 15.20007681 0.06064072 0.07939226 -0.01264505 +C 13.40578667 13.63980810 13.86579228 0.04265382 0.06571145 0.06904821 +C 13.48454112 14.27172948 16.20964672 -0.00368423 0.01302967 0.02168338 +C 14.18238496 14.75742661 13.53772759 -0.04197753 -0.02546621 0.10382977 +C 14.26900868 15.39497028 15.88194110 0.00267334 0.01767568 0.02661774 +C 14.41816795 14.38331658 18.77732934 -0.01244364 0.03783559 -0.04571950 +C 14.63249344 15.61706020 14.54338907 -0.08536113 -0.07565531 0.00063135 +C 14.81027769 13.60418119 19.87281304 0.05710521 0.08207057 -0.01580223 +C 15.19253780 15.52654592 18.47343264 0.12052076 0.04543381 0.04876518 +C 15.90200540 14.01336190 20.64307206 -0.02051868 0.07356674 -0.09402663 +C 16.57835342 15.18112129 20.27871491 -0.12836730 0.03224786 -0.16103685 +H 12.50000009 12.49999993 15.46947069 -0.01267182 0.00750715 -0.00109651 +H 13.07136473 12.95375942 13.08737707 -0.00978933 0.00324217 -0.00387600 +H 14.25442774 12.69869700 20.11922668 0.00102053 -0.00799767 0.00018325 +H 14.45220452 14.95350241 12.50000000 0.01041722 0.00054759 -0.00680501 +H 15.26092757 16.47377361 14.29688328 0.00943271 -0.00257304 0.01079190 +H 16.22711941 13.43098998 21.50398809 -0.00026617 -0.00578402 0.03347967 +H 17.42804258 15.54354944 20.86140045 0.00444949 0.00912296 0.00547395 +N 16.24935864 15.91823026 19.20053006 -0.14883332 -0.21041465 0.06963139 +S 12.95304122 13.97135002 17.87629133 0.19396870 0.07878151 -0.07340032 +S 14.79868925 16.57678364 17.09442029 -0.03896935 -0.21827409 0.02427230 +13 +Lattice="29.40516455 0.0 0.0 0.0 28.83011078 0.0 0.0 0.0 28.01115193" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-75.12696402 stress="4.267065759944961e-05 9.904045405478933e-06 -4.428244619159032e-06 9.904045405478933e-06 2.959198092425442e-05 -9.002284649989572e-06 -4.428244619159032e-06 -9.002284649989572e-06 2.385467963008739e-05" free_energy=-75.12696402 dataset=MAD index=26 pbc="T T T" +C 14.19024139 15.59106819 14.47387173 0.01334439 -0.07476452 -0.08701729 +C 14.47561910 14.41560460 13.52839591 -0.05745007 -0.08458486 0.14678091 +C 15.81679189 13.77706954 13.95226934 0.26352974 -0.03773566 0.05668390 +H 12.49999989 13.84872419 13.84873396 0.06751811 -0.07401999 -0.02816540 +H 13.24395408 16.07954396 14.19750082 0.02227212 0.02271418 0.01548967 +H 14.67116609 12.50000000 14.68721446 0.09090715 0.00522738 0.00210749 +H 13.30028967 12.85681443 12.79392866 -0.02659160 0.06183613 0.06233339 +H 14.11625476 15.23112368 15.51115185 -0.02397858 0.05681564 -0.02454949 +H 14.60574342 14.78873370 12.50000008 0.00196666 0.00597425 0.00990320 +H 14.99791363 16.33011078 14.41434243 -0.00649569 -0.01002463 0.01331045 +N 13.39902281 13.40583949 13.65021837 0.08506960 0.07444791 -0.05258721 +O 15.66305463 12.64912231 14.69744441 -0.06480907 0.22558853 -0.20126930 +O 16.90516466 14.26344995 13.68906199 -0.36528278 -0.17147436 0.08697971 7 -Lattice="9.08997496 0.0 0.0 0.26146348 9.08621421 0.0 0.0 0.0 25.02154853" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-14.15462283 stress="-0.0004324925423353176 4.94920466136913e-06 -0.0 4.94920466136913e-06 -0.000432777411053332 -0.0 -0.0 -0.0 9.301430195978555e-05" free_energy=-14.15462283 dataset=MAD pbc="T T T" -Ag 6.88284709 2.27155355 12.51077376 0.00000000 -0.00000000 0.00000000 -F 6.90993546 4.25877920 12.52154854 -0.01985021 0.06865229 0.00064957 -F 8.87002249 2.24147382 12.49999999 0.06805291 -0.02181671 -0.00064957 -F 4.89567169 2.30163328 12.49999999 -0.06805291 0.02181671 -0.00064957 -F 6.85575872 0.28432790 12.52154854 0.01985021 -0.06865229 0.00064957 -Xe 2.33785961 2.27155355 12.51095142 0.00000000 0.00000000 0.00451593 -Xe 7.01357883 6.81466066 12.51059586 0.00000000 0.00000000 -0.00451593 -38 -Lattice="13.09867161 0.0 0.0 0.0 12.72118307 0.0 0.0 0.0 31.40823104" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-134.15859523 stress="-0.0001867255058625307 -0.0 -0.0 -0.0 -0.0001916412560349851 -0.0 -0.0 -0.0 -0.00013713873186483588" free_energy=-134.15859523 dataset=MAD pbc="T T T" -Ag 7.71712416 3.28315455 16.04867135 0.01043939 -0.00473342 0.03993491 -Ag 11.93088325 9.64374608 15.35955969 -0.01043939 -0.00473342 -0.03993491 -Ag 11.93088325 3.28315455 16.04867135 -0.01043939 -0.00473342 0.03993491 -Ag 7.71712416 9.64374608 15.35955969 0.01043939 -0.00473342 -0.03993491 -As 9.82400371 6.77884635 16.18789902 0.00000000 0.05704491 -0.01419928 -As 9.82400371 0.20116121 17.88495044 0.00000000 -0.00885611 -0.02621362 -As 9.82400371 6.56175275 13.52328060 0.00000000 -0.00885611 0.02621362 -As 3.27466790 3.26518270 16.35950165 0.00000000 -0.01335818 0.00033951 -As 3.27466790 9.62577423 15.04872939 0.00000000 -0.01335818 -0.00033951 -As 9.82400371 0.41825482 15.22033202 0.00000000 0.05704491 0.01419928 -K 5.65445906 3.98666752 18.78440303 0.02495084 -0.00614116 0.02199547 -K 9.82400371 4.00582117 18.90823092 0.00000000 -0.00147346 0.01095089 -K 5.49493020 12.60235488 16.61736951 0.00852933 0.00860129 0.01457583 -K 5.49493020 6.24176335 14.79086153 0.00852933 0.00860129 -0.01457583 -K 5.65445906 10.34725905 12.62382801 0.02495084 -0.00614116 -0.02199547 -K 9.82400371 10.36641270 12.50000012 0.00000000 -0.00147346 -0.01095089 -K 0.89487675 3.98666752 18.78440303 -0.02495084 -0.00614116 0.02199547 -K 1.05440560 6.24176335 14.79086153 -0.00852933 0.00860129 -0.01457583 -K 1.05440560 12.60235488 16.61736951 -0.00852933 0.00860129 0.01457583 -K 0.89487675 10.34725905 12.62382801 -0.02495084 -0.00614116 -0.02199547 -Se 3.27466790 1.83033947 18.27640504 0.00000000 0.00842951 -0.03241135 -Se 3.27466790 8.19093100 13.13182600 0.00000000 0.00842951 0.03241135 -Se 9.82400371 2.71230278 14.56237732 0.00000000 -0.08070296 -0.08309492 -Se 9.82400371 9.07289431 16.84585372 0.00000000 -0.08070296 0.08309492 -Se 3.27466790 5.47878291 17.19714441 0.00000000 -0.01155204 -0.01358680 -Se 3.27466790 11.83937445 14.21108663 0.00000000 -0.01155204 0.01358680 -Se 5.20305054 2.87061765 15.03594466 -0.05009668 -0.00873215 -0.01611554 -Se 1.34628527 9.23120918 16.37228638 0.05009668 -0.00873215 0.01611554 -Se 1.34628527 2.87061765 15.03594466 0.05009668 -0.00873215 -0.01611554 -Se 5.20305054 9.23120918 16.37228638 -0.05009668 -0.00873215 0.01611554 -Se 7.84670932 5.80554469 17.09799774 0.00292787 0.02500738 0.03971459 -Se 11.80129809 12.16613623 14.31023330 -0.00292787 0.02500738 -0.03971459 -Se 11.80129809 5.80554469 17.09799774 -0.00292787 0.02500738 0.03971459 -Se 7.84670932 12.16613623 14.31023330 0.00292787 0.02500738 -0.03971459 -Se 7.89602215 1.51724914 18.26869526 -0.01396451 0.01123224 0.02475102 -Se 11.75198526 7.87784068 13.13953578 0.01396451 0.01123224 -0.02475102 -Se 11.75198526 1.51724914 18.26869526 0.01396451 0.01123224 0.02475102 -Se 7.89602215 7.87784068 13.13953578 -0.01396451 0.01123224 -0.02475102 -26 -Lattice="6.52373015 0.0 0.0 -0.57554412 8.38200521 0.0 0.0 0.0 33.83117871" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-146.56810208 stress="0.0004892655028311346 -6.525435376019688e-07 -3.425000670188284e-05 -6.525435376019688e-07 0.00043533166128197195 0.00023081714912014277 -3.425000670188284e-05 0.00023081714912014277 0.0006990471246801506" free_energy=-146.56810208 dataset=MAD pbc="T T T" -O 0.78614242 4.95573368 17.44443090 -0.00693615 -0.03262130 -0.01231640 -O 3.81418130 2.11639454 19.89735611 0.03642924 0.28375090 0.07939833 -O 2.29630977 7.75510783 19.02274470 -0.08232434 -0.00535156 0.02953337 -O 5.65368042 3.69731407 19.83209746 -0.23090629 -0.00717697 0.04938659 -O 3.68724282 4.11618734 21.33117864 0.12225203 -0.10076886 -0.23303249 -O 5.66125017 6.77041911 18.91004695 -0.00752536 -0.11449671 -0.00530580 -O 3.48859955 4.35844623 18.89999402 0.08545839 -0.09437826 0.11791852 -O 1.79280760 1.60264543 17.39574885 0.01998453 0.03436876 0.02766577 -O 5.16204361 3.42627153 16.38674781 0.00693615 0.03262130 0.01231640 -O 2.13400473 6.26561067 13.93382260 -0.03642924 -0.28375090 -0.07939833 -O 3.65187619 0.62689738 14.80843401 0.08232434 0.00535156 -0.02953337 -O 0.29450561 4.68469114 13.99908125 0.23090629 0.00717697 -0.04938659 -O 2.26094321 4.26581787 12.50000007 -0.12225203 0.10076886 0.23303249 -O 0.28693586 1.61158610 14.92113176 0.00752536 0.11449671 0.00530580 -O 2.45958648 4.02355898 14.93118469 -0.08545839 0.09437826 -0.11791852 -O 4.15537843 6.77935978 16.43542986 -0.01998453 -0.03436876 -0.02766577 -Pb 5.10156120 5.22035048 17.54088359 0.03143549 0.02202494 -0.02785293 -Pb 4.81590558 0.06098571 18.11802963 0.06564095 0.12113163 -0.06964987 -Pb 1.67637223 1.16336256 19.59929226 0.03019274 -0.05888464 -0.05758222 -Pb 1.27391876 5.79986933 19.60688263 -0.00817658 0.03520933 0.03968234 -Pb 0.84662483 3.16165473 16.29029512 -0.03143549 -0.02202494 0.02785293 -Pb 1.13228045 8.32101950 15.71314908 -0.06564095 -0.12113163 0.06964987 -Pb 4.27181380 7.21864265 14.23188645 -0.03019274 0.05888464 0.05758222 -Pb 4.67426727 2.58213588 14.22429608 0.00817658 -0.03520933 -0.03968234 -S 4.19268097 3.58170090 20.07923050 -0.02902313 -0.08278665 0.04155638 -S 1.75550506 4.80030431 13.75194821 0.02902313 0.08278665 -0.04155638 -22 -Lattice="5.37856887 0.0 0.0 0.0 13.59062727 0.0 0.0 0.0 31.13233389" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-116.86422994 stress="0.000413222625648739 -0.0 -0.0 -0.0 0.000934600593068397 -6.960214532672327e-05 -0.0 -6.960214532672327e-05 0.000592528837130314" free_energy=-116.86422994 dataset=MAD pbc="T T T" -Cl 4.00461329 1.41629585 12.50000004 -0.00132852 -0.00134143 0.03052545 -Cl 4.06324001 8.21160948 12.50000004 0.00132852 -0.00134143 0.03052545 -Cl 1.31599811 3.91140998 18.63233385 -0.00167890 0.00165367 -0.03034295 -Cl 1.37328632 10.70672362 18.63233385 0.00167890 0.00165367 -0.03034295 -O 2.71619750 7.22619197 15.07990947 -0.01862788 -0.06302181 0.03392108 -O 5.35165575 0.43087833 15.07990947 0.01862788 -0.06302181 0.03392108 -O 4.46804800 3.32663098 15.11210154 -0.05816722 0.07687371 -0.03219286 -O 3.59980531 10.12194461 15.11210154 0.05816722 0.07687371 -0.03219286 -O 0.02847490 11.69100088 16.05032050 -0.01872252 0.06369752 -0.03429378 -O 2.66080954 4.89568724 16.05032050 0.01872252 0.06369752 -0.03429378 -O 2.69101155 12.85698741 15.56970482 0.00061312 -0.00008418 0.00087378 -O 5.37684176 6.06167377 15.56970482 -0.00061312 -0.00008418 0.00087378 -O 1.77823442 2.00077436 16.02007918 -0.05907644 -0.07742135 0.03137120 -O 0.91105002 8.79608800 16.02007918 0.05907644 -0.07742135 0.03137120 -Sb 3.92418400 5.34165267 14.49504187 -0.03810547 -0.04883640 0.14238252 -Sb 4.14366930 12.13696630 14.49504187 0.03810547 -0.04883640 0.14238252 -Sb 0.38889898 2.17792167 14.11914696 0.03386674 0.00892693 0.01078550 -Sb 2.30038545 8.97323530 14.11914696 -0.03386674 0.00892693 0.01078550 -Sb 1.23363851 13.57677951 16.63790003 -0.03811173 0.04885446 -0.14280266 -Sb 1.45564587 6.78146587 16.63790003 0.03811173 0.04885446 -0.14280266 -Sb 3.07787937 3.14963888 17.01247120 0.03384852 -0.00930111 -0.01022727 -Sb 4.98997394 9.94495251 17.01247120 -0.03384852 -0.00930111 -0.01022727 -40 -Lattice="12.17733106 0.0 0.0 0.0 14.90812639 0.0 0.0 0.0 29.29005847" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-170.5892743 stress="0.0001593379448219196 -0.0 -3.638175669477351e-08 -0.0 0.0001459460442527511 -0.0 -3.638175669477351e-08 -0.0 0.0002472441894715732" free_energy=-170.5892743 dataset=MAD pbc="T T T" -Cu 0.00000000 1.41625755 14.64502924 0.00000000 -0.02271000 -0.00000000 -Cu 6.08866553 8.87039961 14.64502924 0.00000000 -0.02271184 0.00000000 -Cu 0.00000000 13.49186884 14.64502924 -0.00000000 0.02271000 0.00000000 -Cu 6.08866553 6.03772678 14.64502924 0.00000000 0.02271184 0.00000000 -I 6.67967208 7.45406319 12.50001105 0.00848413 0.00000000 -0.00750347 -I 5.49765898 7.45406319 16.79004742 -0.00848413 0.00000000 0.00750347 -I 0.59119554 0.00000000 16.79005855 0.00841141 0.00000000 0.00745277 -I 11.58613552 0.00000000 12.49999992 -0.00841141 0.00000000 -0.00745277 -P 10.42170929 2.67415829 15.30882954 -0.03240142 0.00451105 0.03250667 -P 1.75562177 2.67415829 13.98122893 0.03240142 0.00451105 -0.03250667 -P 4.33303816 10.12829975 13.98127023 -0.03239307 0.00447652 -0.03252295 -P 7.84429290 10.12829975 15.30878824 0.03239307 0.00447652 0.03252295 -P 1.75562177 12.23396810 13.98122893 0.03240142 -0.00451105 -0.03250667 -P 10.42170929 12.23396810 15.30882954 -0.03240142 -0.00451105 0.03250667 -P 7.84429290 4.77982664 15.30878824 0.03239307 -0.00447652 0.03252295 -P 4.33303816 4.77982664 13.98127023 -0.03239307 -0.00447652 -0.03252295 -P 9.25108078 5.81203892 16.70609479 -0.01444005 -0.01884100 -0.03698449 -P 2.92625028 5.81203892 12.58396368 0.01444005 -0.01884100 0.03698449 -P 2.92625028 9.09608747 12.58396368 0.01444005 0.01884100 0.03698449 -P 9.25108078 9.09608747 16.70609479 -0.01444005 0.01884100 -0.03698449 -P 9.01495295 13.26607856 16.70624182 0.01447430 -0.01880486 -0.03698979 -P 9.01495295 1.64204783 16.70624182 0.01447430 0.01880486 -0.03698979 -P 3.16237811 13.26607856 12.58381665 -0.01447430 -0.01880486 0.03698979 -P 3.16237811 1.64204783 12.58381665 -0.01447430 0.01880486 0.03698979 -Se 11.02787661 4.34442616 16.75150317 -0.01193988 -0.00072684 -0.00800587 -Se 1.14945445 4.34442616 12.53855530 0.01193988 -0.00072684 0.00800587 -Se 4.93913084 11.79842152 12.53837195 -0.01199229 -0.00069808 0.00805927 -Se 7.23820022 11.79842152 16.75168652 0.01199229 -0.00069808 -0.00805927 -Se 1.14945445 10.56370023 12.53855530 0.01193988 0.00072684 0.00800587 -Se 11.02787661 10.56370023 16.75150317 -0.01193988 0.00072684 -0.00800587 -Se 7.23820022 3.10970487 16.75168652 0.01199229 0.00069808 -0.00805927 -Se 4.93913084 3.10970487 12.53837195 -0.01199229 0.00069808 0.00805927 -Se 10.06755780 7.45406319 15.31373826 -0.00602339 0.00000000 0.01666482 -Se 2.10977326 7.45406319 13.97632021 0.00602339 0.00000000 -0.01666482 -Se 9.13295056 3.72691203 13.76522120 0.00002621 0.00000083 0.01480058 -Se 3.04438050 3.72691203 15.52483727 -0.00002621 0.00000083 -0.01480058 -Se 3.04438050 11.18121436 15.52483727 -0.00002621 -0.00000083 -0.01480058 -Se 9.13295056 11.18121436 13.76522120 0.00002621 -0.00000083 0.01480058 -Se 8.19846217 0.00000000 15.31391839 0.00594974 0.00000000 0.01668067 -Se 3.97886889 0.00000000 13.97614008 -0.00594974 0.00000000 -0.01668067 +Lattice="27.55473563 0.0 0.0 0.0 28.62286632 0.0 0.0 0.0 27.58133763" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-43.54000137 stress="3.252112739854056e-05 -1.668887790077033e-05 -1.5057409830355704e-05 -1.668887790077033e-05 4.8362689227926605e-05 -1.4088134670651663e-05 -1.5057409830355704e-05 -1.4088134670651663e-05 2.6783607651554116e-05" free_energy=-43.54000137 dataset=MAD index=27 pbc="T T T" +C 13.34858169 14.72166295 14.00220333 0.02755188 0.04382529 -0.06220428 +H 14.82559873 14.94293602 12.50000012 -0.00366265 -0.06541605 0.06617427 +N 14.50471832 12.49999986 14.42013893 -0.03317187 0.21158428 -0.13036384 +N 14.45305926 14.34873133 13.24004271 -0.08688425 -0.04381034 0.10809778 +N 15.05473565 13.16148317 13.48303071 -0.19967044 0.03634232 0.15095202 +S 12.49999998 16.12286646 13.86321904 0.12613598 -0.25064488 0.03558890 +S 13.14677025 13.34948302 15.08133751 0.16970133 0.06811939 -0.16824485 +7 +Lattice="27.55473563 0.0 0.0 0.0 28.62286632 0.0 0.0 0.0 27.58133763" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-43.54000137 stress="3.252112739854056e-05 -1.668887790077033e-05 -1.5057409830355704e-05 -1.668887790077033e-05 4.8362689227926605e-05 -1.4088134670651663e-05 -1.5057409830355704e-05 -1.4088134670651663e-05 2.6783607651554116e-05" free_energy=-43.54000137 dataset=MAD index=28 pbc="T T T" +C 13.34858169 14.72166295 14.00220333 0.02755189 0.04382529 -0.06220428 +H 14.82559873 14.94293602 12.50000012 -0.00366265 -0.06541605 0.06617427 +N 14.50471832 12.49999986 14.42013893 -0.03317187 0.21158428 -0.13036384 +N 14.45305926 14.34873133 13.24004271 -0.08688425 -0.04381034 0.10809778 +N 15.05473565 13.16148317 13.48303071 -0.19967044 0.03634232 0.15095202 +S 12.49999998 16.12286646 13.86321904 0.12613598 -0.25064488 0.03558890 +S 13.14677025 13.34948302 15.08133751 0.16970133 0.06811939 -0.16824485 24 -Lattice="10.83286662 0.0 0.0 -3.94227609 10.91037919 0.0 0.0 0.0 28.70541466" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-104.95664411 stress="-0.0020118025741697305 0.00015045642089049762 -1.2400006180392268e-07 0.00015045642089049762 -0.002842034598985955 -4.60273848979135e-07 -1.2400006180392268e-07 -4.60273848979135e-07 -0.0021659107148045086" free_energy=-104.95664411 dataset=MAD pbc="T T T" -Cl 6.15355525 5.45527175 16.20338330 -0.00006515 0.00004721 0.45790128 -Cl 5.45307494 4.00342268 13.38975922 -0.31031177 -0.03970495 -0.16634084 -Cl 6.85399118 6.90702568 13.38969578 0.31005398 0.03968912 -0.16621207 -Cl 2.94763697 5.41996565 15.39226014 -0.25894668 -0.16018974 0.13648698 -Cl 3.61722748 6.89090407 12.50000791 -0.18425985 0.06976098 -0.35185174 -Cl 8.68982184 4.01953142 12.49999987 0.18428418 -0.06977536 -0.35194520 -Cl -1.47342860 5.49052831 15.39220503 0.25916352 0.16036840 0.13660345 -Cl -1.23411325 10.91036053 12.50198112 0.00006515 -0.00004721 -0.45790128 -Cl 3.40870373 1.45183903 15.31565515 0.31031177 0.03970495 0.16634084 -Cl -1.93460611 9.45859297 15.31571199 -0.31005398 -0.03968912 0.16621207 -Cl 5.91414265 0.03529584 13.31310112 0.25894668 0.16018974 -0.13648698 -Cl 6.39282175 10.87511204 13.31315796 -0.25916352 -0.16036840 -0.13660345 -Cl 1.30223408 9.47470738 16.20541479 0.18425985 -0.06976098 0.35185174 -Cl 0.17189988 1.43573858 16.20539929 -0.18428418 0.06977536 0.35194520 -K 0.73712177 5.45517748 13.17182283 -0.00001556 -0.00002674 -0.00639995 -K 8.12460971 0.00005924 15.53356743 0.00001556 0.00002674 0.00639995 -Mo 4.76996662 6.59806131 14.49799204 -0.01080412 -1.17842548 -0.52095965 -Mo 7.53709245 4.31243026 14.49800868 0.01095621 1.17748425 -0.52055568 -Mo 0.14947657 9.76753410 14.20736981 0.01080412 1.17842548 0.52095965 -Mo 1.32462211 1.14284520 14.20738617 -0.01095621 -1.17748425 0.52055568 -O 0.30081353 8.28150107 13.44543309 0.10999885 -1.37967898 -0.68034917 -O 1.17327606 2.62888031 13.44538945 -0.10989660 1.37894873 -0.68000977 -O 4.61862086 8.08410252 15.25994799 -0.10999885 1.37967898 0.68034917 -O 7.68845825 2.82640105 15.25998961 0.10989660 -1.37894873 0.68000977 -80 -Lattice="8.5839851 0.0 0.0 0.0 17.36947485 0.0 0.0 0.0 32.77057188" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-513.88609271 stress="-0.0035658166745357617 -0.0 0.00014270969069928897 -0.0 -0.003450803137571286 -0.0 0.00014270969069928897 -0.0 -0.003910106637851148" free_energy=-513.88609271 dataset=MAD pbc="T T T" -Bi 6.08517845 6.47057873 16.07579247 0.09838933 0.09123980 0.19168592 -Bi 6.51229249 15.15532797 16.69475189 -0.09830931 0.09131300 -0.19116729 -Bi 2.22029994 10.89888431 16.69475189 -0.09830931 -0.09131300 -0.19116729 -Bi 1.79318590 2.21415870 16.07579247 0.09838933 -0.09123980 0.19168592 -Cr 4.92085041 1.09220838 18.24397150 -0.01011594 0.06753082 -0.01147533 -Cr 7.67650594 9.77696717 14.52656925 0.01228886 0.06601134 0.01040902 -Cr 3.38451339 16.27724510 14.52656925 0.01228886 -0.06601134 0.01040902 -Cr 0.62885786 7.59252904 18.24397150 -0.01011594 -0.06753082 -0.01147533 -Cr 5.27902397 9.55168578 18.68906009 0.07745736 0.14781444 -0.41476052 -Cr 7.31839066 0.86694592 14.08145903 -0.07758402 0.14770408 0.41809014 -Cr 3.02639811 7.81779150 14.08145903 -0.07758402 -0.14770408 0.41809014 -Cr 0.98703142 16.50252649 18.68906009 0.07745736 -0.14781444 -0.41476052 -Cr 7.20291812 3.53569574 18.43146603 -0.24306011 0.18991903 0.08153986 -Cr 5.39441341 12.22041197 14.33912945 0.24290181 0.19018893 -0.08020203 -Cr 1.10242086 13.83380031 14.33912945 0.24290181 -0.19018893 -0.08020203 -Cr 2.91092557 5.14904169 18.43146603 -0.24306011 -0.18991903 0.08153986 -Cr 7.68676432 11.92714020 18.45762907 0.15262611 -0.08946709 -0.38922378 -Cr 4.91076585 3.24245575 14.31294412 -0.15288252 -0.09037798 0.39176657 -Cr 0.61877330 5.44228168 14.31294412 -0.15288252 0.09037798 0.39176657 -Cr 3.39477177 14.12707208 18.45762907 0.15262611 0.08946709 -0.38922378 -O 5.90946505 1.81160739 14.51037272 -0.02295147 -0.14603332 0.08147692 -O 6.68789662 10.49639241 18.26013198 0.02313294 -0.14589881 -0.08155464 -O 2.39590407 15.55781986 18.26013198 0.02313294 0.14589881 -0.08155464 -O 1.61747250 6.87313003 14.51037272 -0.02295147 0.14603332 0.08147692 -O 4.38067447 7.01471053 14.56663291 0.17820763 -0.09072238 0.03580139 -O 8.21670848 15.69943093 18.20404088 -0.17814703 -0.09104326 -0.03643348 -O 3.92471593 10.35478134 18.20404088 -0.17814703 0.09104326 -0.03643348 -O 0.08868192 1.67002689 14.56663291 0.17820763 0.09072238 0.03580139 -O 3.06935092 8.04726780 12.50000006 0.03094764 0.10496986 -0.68426464 -O 0.94414694 16.73206289 20.27057182 -0.03109876 0.10468431 0.68153507 -O 5.23613949 9.32214939 20.27057182 -0.03109876 -0.10468431 0.68153507 -O 7.36134347 0.63746963 12.50000006 0.03094764 -0.10496986 -0.68426464 -O 8.25119705 7.19946390 16.97966874 -0.24819724 -0.11899522 -0.29975777 -O 4.34620110 15.88420480 15.79084612 0.24757983 -0.11907981 0.29960971 -O 0.05420855 10.17000747 15.79084612 0.24757983 0.11907981 0.29960971 -O 3.95920450 1.48527352 16.97966874 -0.24819724 0.11899522 -0.29975777 -O 6.65866471 5.07223387 18.07017375 -0.09272870 0.26744730 -0.15139722 -O 5.93866923 13.75694542 14.70046990 0.09309753 0.26722577 0.15133756 -O 1.64667668 12.29726686 14.70046990 0.09309753 -0.26722577 0.15133756 -O 2.36667216 3.61250355 18.07017375 -0.09272870 -0.26744730 -0.15139722 -O 5.12823949 3.86868802 12.88383292 0.14995619 0.31418741 -0.68393070 -O 7.46932408 12.55344368 19.88675568 -0.14940445 0.31316509 0.68225514 -O 3.17733153 13.50076876 19.88675568 -0.14940445 -0.31316509 0.68225514 -O 0.83624694 4.81604940 12.88383292 0.14995619 -0.31418741 -0.68393070 -O 6.64969445 8.58527981 14.96751630 -0.34696146 -0.40016179 0.15053515 -O 5.94772799 17.27006014 17.80301855 0.34713534 -0.40066884 -0.15070420 -O 1.65573544 8.78415214 17.80301855 0.34713534 0.40066884 -0.15070420 -O 2.35770190 0.09945761 14.96751630 -0.34696146 0.40016179 0.15053515 -O 3.76991252 5.77505129 17.21943889 0.36165825 0.23026701 -0.42539179 -O 0.24344302 14.45985836 15.55117362 -0.36094204 0.22978282 0.42495001 -O 4.53543557 11.59435391 15.55117362 -0.36094204 -0.22978282 0.42495001 -O 8.06190507 2.90968614 17.21943889 0.36165825 -0.23026701 -0.42539179 -O 8.09291403 3.59215886 19.77853643 0.22927163 0.02542763 0.34959977 -O 4.50439674 12.27691435 12.99208296 -0.22945577 0.02536428 -0.35002215 -O 0.21240419 13.77729792 12.99208296 -0.22945577 -0.02536428 -0.35002215 -O 3.80092148 5.09257856 19.77853643 0.22927163 -0.02542763 0.34959977 -O 4.01598241 0.64813987 19.50163919 -0.24732700 -0.16640556 0.31047527 -O 8.30797496 8.03659756 19.50163919 -0.24732700 0.16640556 0.31047527 -O 4.28937546 16.72129173 13.26883732 0.24576213 0.16582158 -0.30916772 -O 1.07809342 4.37277241 15.48373146 0.05303658 -0.11888574 0.13426474 -O 2.93556341 13.05749525 17.28691022 -0.05366631 -0.11954217 -0.13524902 -O 7.22755596 12.99671703 17.28691022 -0.05366631 0.11954217 -0.13524902 -O 5.37008597 4.31196501 15.48373146 0.05303658 0.11888574 0.13426474 -O 7.59457549 5.85494097 14.47264364 -0.23909024 0.02804620 0.00858183 -O 5.00294815 14.53978730 18.29796986 0.23928531 0.02809970 -0.00875050 -O 0.71095560 11.51442497 18.29796986 0.23928531 -0.02809970 -0.00875050 -O 3.30258294 2.82979646 14.47264364 -0.23909024 -0.02804620 0.00858183 -O 6.78054099 11.19981932 14.00559614 0.07684189 0.10523314 -0.16513699 -O 5.81676033 2.51510395 18.76499836 -0.07691156 0.10499774 0.16502011 -O 1.52476778 6.16963347 18.76499836 -0.07691156 -0.10499774 0.16502011 -O 2.48854844 14.85439296 14.00559614 0.07684189 -0.10523314 -0.16513699 -O 5.43743677 8.06793938 17.97335867 -0.02408362 -0.22451793 -0.11631431 -O 7.15993957 16.75261289 14.79708442 0.02363403 -0.22390940 0.11589262 -O 2.86794702 9.30159939 14.79708442 0.02363403 0.22390940 0.11589262 -O 1.14544422 0.61679804 17.97335867 -0.02408362 0.22451793 -0.11631431 -O 8.58136801 9.33292054 13.26883732 0.24576213 -0.16582158 -0.30916772 -Tl 6.53595682 15.34157928 12.50403674 -0.02873186 -0.11260657 -0.20430841 -Tl 6.06138416 6.65681337 20.26653613 0.02843902 -0.11258500 0.20438570 -Tl 2.24396427 10.71263299 12.50403674 -0.02873186 0.11260657 -0.20430841 -Tl 1.76939161 2.02792405 20.26653613 0.02843902 0.11258500 0.20438570 -5 -Lattice="4.30272908 0.0 0.0 -2.15136454 3.72627269 0.0 0.0 0.0 32.35188445" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-19.03198193 stress="-0.001046957050941384 0.0 0.0 0.0 -0.001046957050941384 -0.0 0.0 -0.0 0.00022894355418620775" free_energy=-19.03198193 dataset=MAD pbc="T T T" -Bi 0.00000000 0.00000000 14.28335763 0.00000000 0.00000000 0.05534149 -Bi 2.15136456 1.24209088 18.06852682 0.00000000 0.00000000 -0.05534149 -Se -0.00000002 2.48418181 16.17594223 -0.00000000 -0.00000000 0.00000000 -Te 0.00000000 0.00000000 19.85188433 0.00000000 0.00000000 0.01309156 -Te 2.15136456 1.24209088 12.50000012 0.00000000 0.00000000 -0.01309156 -8 -Lattice="6.92899628 0.0 0.0 -3.45491419 6.00618436 0.0 0.0 0.0 27.96866442" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-38.49950439 stress="0.0011745703723103536 1.5996394946271834e-05 4.840352742213726e-06 1.5996394946271834e-05 0.0011929633132741816 8.368272152982349e-06 4.840352742213726e-06 8.368272152982349e-06 0.0008895744336154029" free_energy=-38.49950439 dataset=MAD pbc="T T T" -Cl -1.58508667 4.82346329 15.46547772 0.04828011 -0.08668920 -0.10820847 -Cl 4.97145624 1.03107212 15.46547828 -0.09921775 -0.00137459 -0.10820847 -Cl 1.88062172 3.25131397 15.46866447 0.04892250 0.08457991 -0.10888631 -Cl 3.15160605 1.03333087 12.50320208 0.09921775 0.00137459 0.10820847 -Cl -0.67572901 3.24710609 12.50320600 -0.04828011 0.08668920 0.10820847 -Cl 2.78753735 4.81926383 12.49999995 -0.04892250 -0.08457991 0.10888631 -Er 4.06594694 3.03356576 13.98433557 -0.00077865 0.00045038 0.00000000 -Er 0.60222270 5.03701774 13.98433641 0.00077865 -0.00045038 0.00000000 -4 -Lattice="3.22380986 0.0 0.0 0.0 4.21058054 0.0 0.0 0.0 29.2174164" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-13.20732693 stress="0.0027238050308217307 -0.0 -0.0 -0.0 -0.001632207040129093 -0.0 -0.0 -0.0 0.00020358918970938964" free_energy=-13.20732693 dataset=MAD pbc="T T T" -Ag 0.00000000 2.10529027 14.26136162 0.00000000 0.00000000 -0.01263475 -Cu 1.61190493 0.00000000 15.08606264 -0.00000000 0.00000000 0.05584915 -Te 1.61190493 2.10529027 16.71741650 0.00000000 0.00000000 -0.00006447 -Te 0.00000000 0.00000000 12.49999990 0.00000000 0.00000000 -0.04314994 -10 -Lattice="6.22128113 0.0 0.0 -3.11039122 6.08002938 0.0 0.0 0.0 29.22465311" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-38.14659203 stress="-0.00014590945652625517 2.4055962057887994e-06 -0.00019801203929788365 2.4055962057887994e-06 0.00041640266206535823 -3.368785894095104e-06 -0.00019801203929788365 -3.368785894095104e-06 9.844738585764789e-06" free_energy=-38.14659203 dataset=MAD pbc="T T T" -Hg 3.80180058 3.61522669 14.60706319 -0.00141848 0.00790942 0.00158338 -Hg 3.79500943 0.28841349 14.61742567 0.00161147 -0.00784948 -0.00129536 -P 0.50125774 1.95174452 15.74732412 0.03892312 0.00006759 0.09098590 -P 0.87419403 1.95197306 13.47746518 -0.03844852 -0.00043648 -0.09118545 -S 2.22580690 1.95065935 16.72465321 -0.12150302 0.00258758 -0.05963285 -S -0.85025645 1.95178203 12.49999990 0.12064304 0.00041439 0.05951241 -S 1.92648919 3.69752202 13.05861570 -0.10553953 -0.06803410 -0.01921231 -S 5.67014251 0.20645165 16.16620019 0.10422051 0.06641891 0.01905306 -S -0.55121260 3.69770940 16.16464866 0.10306786 -0.06811278 0.01879020 -S 1.92663558 0.20618960 13.05991181 -0.10155645 0.06703495 -0.01859899 -5 -Lattice="7.10557388 0.0 0.0 -3.55278694 6.15360748 0.0 0.0 0.0 26.364295" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-21.51888644 stress="0.00021064383640268384 1.1234716426589865e-10 -0.0 1.1234716426589865e-10 0.00021064383640268384 -0.0 -0.0 -0.0 0.00015312296210982137" free_energy=-21.51888644 dataset=MAD pbc="T T T" -I 0.00000000 0.00000000 12.50000010 -0.00000000 -0.00000000 0.13280746 -K 3.55278698 2.05120247 13.86429490 0.00000000 -0.00000000 0.00279429 -O 1.28637270 1.05037378 13.24117927 -0.09922077 -0.07872541 -0.04520058 -O 3.81925097 4.51438915 13.24117927 -0.01856782 0.12529041 -0.04520058 -O 5.55273715 0.58884455 13.24117927 0.11778859 -0.04656500 -0.04520058 -40 -Lattice="7.11909865 0.0 0.0 2.88770655 8.56447533 0.0 0.0 0.0 35.78469771" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-246.36534801 stress="0.014208667393132392 3.119426369799641e-05 -3.9585073940432324e-05 3.119426369799641e-05 0.01195691764646676 0.0007210785533889125 -3.9585073940432324e-05 0.0007210785533889125 0.009301985215936065" free_energy=-246.36534801 dataset=MAD pbc="T T T" -O 0.54797802 1.46109915 17.34245865 -0.85145244 -0.07599706 0.19128737 -O 5.69985134 2.33820206 15.01616415 -0.48851915 -0.44264266 0.09169081 -O 8.83438997 6.18454116 14.91280113 0.76270981 0.16376900 0.07873778 -O 5.82350274 5.83232471 17.81307895 -0.29856754 0.10133979 0.07483293 -O 4.66037337 6.48567710 15.45587006 -0.67786777 -0.17582314 -0.60936010 -O 4.11789732 1.59356486 12.73727508 -0.47269641 0.84468045 0.16563623 -O 7.28542672 4.21640357 15.95318503 0.32649254 0.47133373 0.42674117 -O 1.43825010 2.96069193 13.14828059 1.06552279 0.10371718 -0.04544589 -O 2.85985555 4.29719604 16.96094116 -0.39573702 0.40110032 -0.03554914 -O 2.94701684 1.53239335 15.42021132 0.68696137 -0.29370060 -0.40218960 -O 5.03155824 0.09585806 16.65572489 0.28293783 0.57720468 0.17896802 -O 0.15062896 0.14663898 14.36604816 0.33289894 -0.74182213 0.02362275 -O 3.96366406 4.41765504 13.90568304 -0.24667842 -0.56626791 -0.25942691 -O 3.30039525 7.24251105 18.44224407 0.85145244 0.07599706 -0.19128737 -O 5.26763518 6.36539675 20.76852067 0.48851915 0.44264266 -0.09169081 -O 5.14397018 2.87127727 17.97161948 0.29856754 -0.10133979 -0.07483293 -O 6.30710109 2.21792693 20.32883445 0.67786777 0.17582314 0.60936010 -O 6.84958985 7.11005596 23.04742406 0.47269641 -0.84468045 -0.16563623 -O 3.68205496 4.48719883 19.83152019 -0.32649254 -0.47133373 -0.42674117 -O 2.41012416 5.74291570 22.63641820 -1.06552279 -0.10371718 0.04544589 -O 8.10762176 4.40641348 18.82376191 0.39573702 -0.40110032 0.03554914 -O 8.02046763 7.17121753 20.36448782 -0.68696137 0.29370060 0.40218960 -O 3.04821708 0.04327698 19.12896280 -0.28293783 -0.57720468 -0.17896802 -O 3.69775724 8.55696882 21.41865456 -0.33289894 0.74182213 -0.02362275 -O 7.00380133 4.28594994 21.87902756 0.24667842 0.56626791 0.25942691 -O 2.13308273 2.51905954 20.87189730 -0.76270981 -0.16376900 -0.07873778 -Te 3.20289179 3.29465174 12.49999999 -0.26649342 -0.54384234 1.02903377 -Te 3.35919903 6.81817881 14.04834697 -0.26116598 0.52815897 1.15128138 -Te 5.02206490 7.66174580 17.61405699 -0.32665611 -0.26326992 1.01408715 -Te 8.38619997 5.52059322 16.87794464 0.06997273 -0.85316000 -0.78303349 -Te 4.58332610 0.76608478 14.71186611 -0.46531562 1.11563938 0.68288845 -Te 7.76458336 5.40895811 23.28469772 0.26649342 0.54384234 -1.02903377 -Te 7.60827639 1.88542805 21.73635611 0.26116598 -0.52815897 -1.15128138 -Te 5.94541296 1.04185815 18.17064215 0.32665611 0.26326992 -1.01408715 -Te 2.58127855 3.18301398 18.90675629 -0.06997273 0.85316000 0.78303349 -Te 6.38415378 7.93751060 21.07283625 0.46531562 -1.11563938 -0.68288845 -Tm 4.99233952 4.24160737 16.04188850 0.01428759 -0.10021950 -0.13847962 -Tm 0.85137116 2.12230662 15.13969937 0.01026919 -0.26694294 -0.13696154 -Tm 5.97514244 4.46198005 19.74278416 -0.01428759 0.10021950 0.13847962 -Tm 2.99701252 6.58129433 20.64499154 -0.01026919 0.26694294 0.13696154 -32 -Lattice="6.4892495 0.0 0.0 2.14034769 10.22257262 0.0 0.0 0.0 33.36216713" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-148.01131138 stress="0.005082692409987761 -4.259984767841646e-05 0.0006827722211136636 -4.259984767841646e-05 0.005808449242851416 -0.0005250296372318655 0.0006827722211136636 -0.0005250296372318655 0.006083144550651029" free_energy=-148.01131138 dataset=MAD pbc="T T T" -H 5.42345526 1.51079534 13.21347496 -0.02063369 -0.00438749 0.06031026 -H 5.99898240 2.92007889 13.48070959 0.01575608 0.01731137 0.03292091 -H 3.20614193 8.71177728 20.14869217 0.02063369 0.00438749 -0.06031026 -H 2.63061479 7.30249373 19.88145754 -0.01575608 -0.01731137 -0.03292091 -I 2.08579434 0.07873293 13.99433350 1.65837080 -0.15392537 0.28360427 -I 7.07613781 8.33316069 15.69858142 0.96173857 0.48321115 1.48025809 -I 3.56404919 5.44753044 15.02327845 1.80233102 -0.16660234 -0.11611303 -I 6.54380285 10.14383969 19.36783363 -1.65837080 0.15392537 -0.28360427 -I 1.55345938 1.88941193 17.66358571 -0.96173857 -0.48321115 -1.48025809 -I 5.06554800 4.77504218 18.33888868 -1.80233102 0.16660234 0.11611303 -O 4.86004339 6.38209346 16.10598419 -0.73060207 -0.74012731 -0.92178895 -O 3.60361093 1.19058940 13.80631233 -1.28816256 -1.02464230 -0.19726129 -O 4.90608230 9.19598794 15.48236989 -0.43579718 0.72448357 -1.21455363 -O 3.50236398 6.36931147 13.44592486 0.04610091 -0.45520968 0.79644580 -O 4.64129617 3.94095917 14.57516849 -0.94030819 1.66006550 0.08151178 -O 7.70699108 10.09171449 15.53481522 -0.36132395 -1.40039368 0.08349237 -O 2.27531970 7.56478358 16.20869063 -1.17047662 0.19966346 -0.66462779 -O 4.30939363 9.26596697 12.50000000 -0.01547453 0.53108111 0.86103604 -O 2.25945256 2.01653146 15.91093829 -0.75594141 -0.25101909 1.23071655 -O 6.12497713 1.97826346 13.72017488 0.11651953 -0.06068425 -0.14787006 -O 3.76955380 3.84047916 17.25618294 0.73060207 0.74012731 0.92178895 -O 5.02598626 9.03198322 19.55585480 1.28816256 1.02464230 0.19726129 -O 3.72351489 1.02658468 17.87979724 0.43579718 -0.72448357 1.21455363 -O 5.12723314 3.85326115 19.91624227 -0.04610091 0.45520968 -0.79644580 -O 3.98830102 6.28161345 18.78699864 0.94030819 -1.66006550 -0.08151178 -O 0.92260618 0.13085813 17.82735191 0.36132395 1.40039368 -0.08349237 -O 6.35427749 2.65778904 17.15347650 1.17047662 -0.19966346 0.66462779 -O 4.32020356 0.95660565 20.86216713 0.01547453 -0.53108111 -0.86103604 -O 6.37014463 8.20604116 17.45122884 0.75594141 0.25101909 -1.23071655 -O 2.50462006 8.24430916 19.64199225 -0.11651953 0.06068425 0.14787006 -Yb 4.59167545 2.01918074 15.80986427 0.15632202 -0.29592957 0.03040221 -Yb 4.03792167 8.20339188 17.55230286 -0.15632202 0.29592957 -0.03040221 -32 -Lattice="10.57895433 0.0 0.0 -3.51359709 8.83351777 0.0 0.0 0.0 30.74942418" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-218.01364613 stress="0.0007485725384016289 0.00012423135964910968 4.981663005427373e-05 0.00012423135964910968 0.000528094112107019 6.262822007095412e-05 4.981663005427373e-05 6.262822007095412e-05 0.0011612866058867911" free_energy=-218.01364613 dataset=MAD pbc="T T T" -C 2.18057638 8.73769804 14.71646839 -0.25335243 -0.10283928 0.31097617 -C 4.88478086 0.09581973 16.03295579 0.25335243 0.10283928 -0.31097617 -C 3.49350927 4.23037095 14.62009754 0.01844895 0.04878278 0.20442634 -C 3.57184797 4.60314682 16.12932664 -0.01844895 -0.04878278 -0.20442634 -C -1.36928394 3.74446988 15.46528513 -0.02383940 0.24745612 -0.05217195 -C 8.43464118 5.08904789 15.28413905 0.02383940 -0.24745612 0.05217195 -H -0.50950320 5.20045259 12.53548123 -0.09644224 -0.01035010 0.01867774 -H 7.57486044 3.63306518 18.21394295 0.09644224 0.01035010 -0.01867774 -H 1.04711365 5.02625244 12.50000008 0.09104888 -0.03108616 -0.01747406 -H 6.16156846 3.51711978 12.74310165 -0.07191250 0.05867288 -0.03575871 -H 6.98916934 2.22541594 12.94067531 0.02735585 -0.10825113 -0.00690163 -H 6.01824359 3.80726533 18.24942410 -0.09104888 0.03108616 0.01747406 -H 0.90378878 5.31639799 18.00632253 0.07191250 -0.05867288 0.03575871 -H 0.07618790 6.60810183 17.80874887 -0.02735585 0.10825113 0.00690163 -O 2.09803989 7.60957170 14.16428776 -0.12029786 -0.47162922 -0.13350753 -O 4.96731735 1.22394607 16.58513642 0.12029786 0.47162922 0.13350753 -O 6.36035452 0.90273075 14.32422904 0.17521924 0.53644275 0.02718414 -O 0.70500272 7.93078702 16.42519514 -0.17521924 -0.53644275 -0.02718414 -O 2.48422184 4.63653160 13.98866673 -0.39741878 0.22701317 -0.00102319 -O 4.58113529 4.19698617 16.76075745 0.39741878 -0.22701317 0.00102319 -O 4.45392091 3.54931389 14.15490334 0.45348271 -0.21603681 0.05048396 -O 2.61143644 5.28420388 16.59452084 -0.45348271 0.21603681 -0.05048396 -O -0.11531262 3.79536137 15.34475662 0.46567485 0.21853360 -0.06912508 -O 7.18066997 5.03815640 15.40466756 -0.46567485 -0.21853360 0.06912508 -O 8.51671301 2.71951372 15.71629607 -0.54631244 -0.29467421 0.03972309 -O -1.45135577 6.11400405 15.03312811 0.54631244 0.29467421 -0.03972309 -O 0.32828682 5.62429387 12.78216572 0.07895162 0.07807898 0.25870744 -O 6.73707042 3.20922390 17.96725846 -0.07895162 -0.07807898 -0.25870744 -O 6.99764839 3.18732296 13.12243854 -0.03361115 0.00960426 0.22874642 -O 0.06770885 5.64619481 17.62698564 0.03361115 -0.00960426 -0.22874642 -Tm 0.85518894 5.90706025 15.17844221 -0.07101005 -0.04475507 0.08818387 -Tm 6.21016830 2.92645752 15.57098197 0.07101005 0.04475507 -0.08818387 -14 -Lattice="4.94226853 0.0 0.0 0.0 7.34864537 0.0 0.0 0.0 30.4548275" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-97.85924778 stress="0.0015894826056870148 -0.0 -0.0 -0.0 0.001792903898800918 -5.277195965934295e-07 -0.0 -5.277195965934295e-07 0.0021059108691245734" free_energy=-97.85924778 dataset=MAD pbc="T T T" -O 3.70670140 6.03356685 14.16080316 -0.00000000 -0.14817727 0.20679710 -O 1.23556713 2.35918883 16.29403987 0.00000000 -0.14761543 -0.20618294 -O 3.70670140 3.56764968 15.11471718 0.00000000 0.08610640 -0.11687483 -O 1.23556713 7.24194921 15.34006555 -0.00000000 0.08616381 0.11707720 -O 3.70670140 3.22205192 12.50000000 0.00000000 -0.11044508 0.23701972 -O 0.00310073 5.28645888 16.34412436 -0.00357353 0.11647277 -0.11134825 -O 4.93917561 1.61214758 14.11069187 0.00299974 0.11691424 0.11107601 -O 2.47422719 1.61214758 14.11069187 -0.00299974 0.11691424 0.11107601 -O 2.46803354 5.28645888 16.34412436 0.00357353 0.11647277 -0.11134825 -O 1.23556713 6.89631949 17.95482750 0.00000000 -0.11093843 -0.23866935 -P 3.70670140 5.16169064 15.33179706 -0.00000000 -0.01665679 0.02196541 -P 1.23556713 1.48735958 15.12302831 -0.00000000 -0.01729357 -0.02278805 -P 3.70670140 2.60359970 13.81590620 -0.00000000 -0.04475545 -0.06603031 -P 1.23556713 6.27789204 16.63887897 0.00000000 -0.04316220 0.06823053 -38 -Lattice="6.18625934 0.0 0.0 2.61616254 6.7190507 0.0 0.0 0.0 32.29975779" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-229.17338716 stress="-0.0006908830559812399 8.518343622555999e-05 0.00012692636215004742 8.518343622555999e-05 -0.0006135833885212564 -0.0001292630833026321 0.00012692636215004742 -0.0001292630833026321 -0.0005882564180279918" free_energy=-229.17338716 dataset=MAD pbc="T T T" -C 3.25939337 3.74974665 18.27560574 0.10410072 0.18501045 0.09107364 -C 3.82869655 5.17767427 18.27837286 -0.00429938 -0.02234143 0.07700538 -C 5.29501043 5.20280217 18.75743834 -0.04236607 0.05784330 0.04741419 -C 5.81903354 6.65501983 18.74301618 -0.07957823 -0.17860569 0.01231256 -C 5.54302851 2.96930405 14.02415205 -0.10410072 -0.18501045 -0.09107364 -C 4.97372533 1.54137643 14.02138493 0.00429938 0.02234143 -0.07700538 -C 3.50741145 1.51624853 13.54231945 0.04236607 -0.05784330 -0.04741419 -C 2.98338834 0.06403087 13.55674161 0.07957823 0.17860569 -0.01231256 -H 3.04721743 2.13499428 19.39652910 -0.01298640 -0.03754876 0.02537167 -H 4.25534952 5.24398720 16.36686059 0.03470828 -0.02696995 -0.05707112 -H 6.11484704 3.45752828 18.18612216 0.01509867 -0.05966016 -0.00190845 -H 3.21498258 5.78148794 18.96133121 -0.00620744 0.00408433 0.00618147 -H 5.32628145 4.84409208 19.79975766 -0.00019835 -0.00246431 0.01131036 -H 5.51402989 1.25055267 18.36071786 -0.04783034 -0.02024385 -0.01521178 -H 0.82911513 1.42864198 18.89708538 0.05529003 -0.01047242 0.03236944 -H 4.54707236 1.47506350 15.93289720 -0.03470828 0.02696995 0.05707112 -H 2.68757484 3.26152242 14.11363563 -0.01509867 0.05966016 0.00190845 -H 5.58743930 0.93756276 13.33842658 0.00620744 -0.00408433 -0.00618147 -H 3.47614043 1.87495862 12.50000013 0.00019835 0.00246431 -0.01131036 -H 3.28839199 5.46849803 13.93903993 0.04783034 0.02024385 0.01521178 -H 7.97330675 5.29040872 13.40267241 -0.05529003 0.01047242 -0.03236944 -H 5.75520445 4.58405642 12.90322869 0.01298640 0.03754876 -0.02537167 -Na 1.25009585 1.50762436 16.10386401 -0.00258115 0.00576814 -0.00346360 -Na 7.55232603 5.21142634 16.19589378 0.00258115 -0.00576814 0.00346360 -O 2.73546278 3.27242636 17.26220051 -0.12210321 -0.11024663 -0.22850249 -O 3.39980946 3.14424475 19.42762795 0.01784026 -0.04974213 0.11234101 -O 3.70743525 5.77051344 16.98331988 -0.03963868 0.05781930 -0.03394054 -O 6.09959932 4.41728817 17.90368081 0.04873139 -0.00694349 -0.06126507 -O 4.23119835 0.18585600 18.06050130 0.18383856 0.04937502 -0.11638658 -O 2.53547844 0.77944717 19.43423035 -0.09901091 0.13881356 0.09839643 -O 6.33489351 1.81333955 18.30163191 -0.00369669 0.03424568 -0.02532594 -O 6.06695910 3.44662434 15.03755728 0.12210321 0.11024663 0.22850249 -O 5.40261242 3.57480595 12.87212984 -0.01784026 0.04974213 -0.11234101 -O 5.09498663 0.94853726 15.31643791 0.03963868 -0.05781930 0.03394054 -O 2.70282256 2.30176253 14.39607698 -0.04873139 0.00694349 0.06126507 -O 2.46752837 4.90571115 13.99812588 0.00369669 -0.03424568 0.02532594 -O 4.57122353 6.53319470 14.23925649 -0.18383856 -0.04937502 0.11638658 -O 6.26694344 5.93960353 12.86552744 0.09901091 -0.13881356 -0.09839643 -38 -Lattice="6.18625934 0.0 0.0 2.61616254 6.7190507 0.0 0.0 0.0 32.29975779" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-229.17338716 stress="-0.0006908826253171102 8.518366716139765e-05 0.00012692648698022996 8.518366716139765e-05 -0.0006135829328910902 -0.00012926320813281463 0.00012692648698022996 -0.00012926320813281463 -0.0005882561496430993" free_energy=-229.17338716 dataset=MAD pbc="T T T" -C 3.25939337 3.74974665 18.27560574 0.10410073 0.18501043 0.09107364 -C 3.82869655 5.17767427 18.27837286 -0.00429938 -0.02234143 0.07700537 -C 5.29501043 5.20280217 18.75743834 -0.04236605 0.05784329 0.04741414 -C 5.81903354 6.65501983 18.74301618 -0.07957822 -0.17860570 0.01231254 -C 5.54302851 2.96930405 14.02415205 -0.10410073 -0.18501043 -0.09107364 -C 4.97372533 1.54137643 14.02138493 0.00429938 0.02234143 -0.07700537 -C 3.50741145 1.51624853 13.54231945 0.04236605 -0.05784329 -0.04741414 -C 2.98338834 0.06403087 13.55674161 0.07957822 0.17860570 -0.01231254 -H 3.04721743 2.13499428 19.39652910 -0.01298640 -0.03754876 0.02537167 -H 4.25534952 5.24398720 16.36686059 0.03470829 -0.02696995 -0.05707113 -H 6.11484704 3.45752828 18.18612216 0.01509864 -0.05966017 -0.00190842 -H 3.21498258 5.78148794 18.96133121 -0.00620744 0.00408433 0.00618147 -H 5.32628145 4.84409208 19.79975766 -0.00019835 -0.00246431 0.01131036 -H 5.51402989 1.25055267 18.36071786 -0.04783032 -0.02024384 -0.01521180 -H 0.82911513 1.42864198 18.89708538 0.05529001 -0.01047242 0.03236942 -H 4.54707236 1.47506350 15.93289720 -0.03470829 0.02696995 0.05707113 -H 2.68757484 3.26152242 14.11363563 -0.01509864 0.05966017 0.00190842 -H 5.58743930 0.93756276 13.33842658 0.00620744 -0.00408433 -0.00618147 -H 3.47614043 1.87495862 12.50000013 0.00019835 0.00246431 -0.01131036 -H 3.28839199 5.46849803 13.93903993 0.04783032 0.02024384 0.01521180 -H 7.97330675 5.29040872 13.40267241 -0.05529001 0.01047242 -0.03236942 -H 5.75520445 4.58405642 12.90322869 0.01298640 0.03754876 -0.02537167 -Na 1.25009585 1.50762436 16.10386401 -0.00258116 0.00576814 -0.00346359 -Na 7.55232603 5.21142634 16.19589378 0.00258116 -0.00576814 0.00346359 -O 2.73546278 3.27242636 17.26220051 -0.12210322 -0.11024663 -0.22850249 -O 3.39980946 3.14424475 19.42762795 0.01784026 -0.04974214 0.11234101 -O 3.70743525 5.77051344 16.98331988 -0.03963869 0.05781931 -0.03394054 -O 6.09959932 4.41728817 17.90368081 0.04873129 -0.00694339 -0.06126500 -O 4.23119835 0.18585600 18.06050130 0.18383856 0.04937501 -0.11638658 -O 2.53547844 0.77944717 19.43423035 -0.09901091 0.13881357 0.09839644 -O 6.33489351 1.81333955 18.30163191 -0.00369667 0.03424564 -0.02532597 -O 6.06695910 3.44662434 15.03755728 0.12210322 0.11024663 0.22850249 -O 5.40261242 3.57480595 12.87212984 -0.01784026 0.04974214 -0.11234101 -O 5.09498663 0.94853726 15.31643791 0.03963869 -0.05781931 0.03394054 -O 2.70282256 2.30176253 14.39607698 -0.04873129 0.00694339 0.06126500 -O 2.46752837 4.90571115 13.99812588 0.00369667 -0.03424564 0.02532597 -O 4.57122353 6.53319470 14.23925649 -0.18383856 -0.04937501 0.11638658 -O 6.26694344 5.93960353 12.86552744 0.09901091 -0.13881357 -0.09839644 -48 -Lattice="5.906274 0.0 0.0 0.0 9.774662 0.0 0.0 -4.4758043 33.12702541" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-225.29956879 stress="-0.0019762632963767684 5.428586890537156e-05 -0.0006216492970061444 5.428586890537156e-05 -0.0006981068038812816 0.00015860149667713838 -0.0006216492970061444 0.00015860149667713838 0.0018022117365301654" free_energy=-225.29956879 dataset=MAD pbc="T T T" -Cs 0.87759524 4.83705617 16.90857738 0.01731979 0.11132935 -0.65909718 -Cs 2.07554176 0.52128699 12.67824431 -0.08047308 -0.29250284 -0.00605919 -Cs 3.83073224 4.84533680 19.94722004 0.04701564 0.02663913 -0.40325045 -Cs 5.02867876 0.52956762 15.71688697 0.00741824 -0.19148540 -0.10584651 -H 0.66465493 6.96932840 19.40907417 -0.09525434 0.49012058 0.15331511 -H 2.28848207 2.65355922 15.17874110 -0.00573076 0.05186480 -0.07365965 -H 3.61779193 2.71306453 17.44672359 0.07688568 0.03486194 -0.06917323 -H 5.24161907 -1.60270461 13.21639019 -0.09777971 -0.31315237 -0.14031597 -H 3.71235403 3.75291288 16.22877206 -0.05310168 0.08972133 -0.26270673 -H 5.14705697 -1.70597998 20.45910547 0.32522196 0.03733616 -0.85977622 -H 0.75921703 5.92948009 20.62702536 0.56846853 0.67942906 -1.49933888 -H 2.19391997 1.61371091 16.39669229 -0.07743264 0.01409844 -0.24597281 -H 3.80402259 3.52569551 14.18820759 -0.36584903 0.39492760 0.12390549 -H 5.05538841 -1.93319731 18.41854066 -0.27578447 -0.03858121 0.05519031 -H 0.85088559 7.29982111 14.20692370 -0.25571327 -0.23768954 -0.38979438 -H 2.10225141 1.84092829 18.43725677 0.50982510 -0.49700492 -0.27937535 -H 5.80421040 3.31014000 13.46157159 0.61809627 0.73508305 -0.28887272 -H 3.05520060 -2.14875282 17.69190466 0.08259771 -0.00179911 0.04855559 -H 2.85107340 7.51537661 14.93355970 -0.06935801 0.04460659 -0.17395696 -H 0.10206360 2.05648379 19.16389277 -0.66429986 -0.77272484 0.23575269 -H 3.94214973 6.70095932 16.73033312 0.04927384 -0.09144801 -0.30870322 -H 4.91726127 2.38519014 12.50000005 0.29931837 0.49790478 1.61412311 -H 0.98901273 2.98143365 20.12546431 -0.28844444 -0.66412801 -1.58227022 -H 1.96412427 -1.33433553 15.89513124 0.04477022 -0.07920969 -0.43714989 -H 3.66881847 5.41610443 14.93081049 0.05628595 0.23355481 -0.17844223 -H 5.19059253 -0.04278844 19.16114389 -0.36330695 1.01291381 0.33251695 -H 0.71568147 5.40941219 13.46432080 0.12370612 -0.19871112 -0.37284541 -H 2.23745553 -0.04948064 17.69465387 -0.06328406 -0.11809723 0.14058832 -H 4.87677961 6.54163348 14.55999948 0.06990864 0.09432232 -0.35409696 -H 3.98263139 1.08274066 18.79033255 0.43283574 -0.24944793 0.34475446 -H 1.92364261 4.28388313 13.83513180 -0.69291997 0.32525940 -0.60152062 -H 1.02949439 -1.17500973 18.06546520 0.87901274 0.27591544 -0.30172896 -O 4.07141379 3.57055867 17.15748093 -0.00728853 -0.02756767 0.44459188 -O 4.78799721 -0.74521046 12.92714753 0.09143413 0.48630347 -0.01627034 -O 1.11827679 6.11183426 19.69831683 -0.46098177 -0.92664435 1.75242859 -O 1.83486021 1.79606508 15.46798375 0.01770819 -0.01786825 0.18732658 -O 3.80122426 6.94289142 17.70105103 -0.05748606 -0.02214890 0.30075104 -O 5.05818674 2.62712224 13.47071796 -0.42886270 -0.98406108 -1.65118898 -O 0.84808726 2.73950155 19.15474640 0.37510393 1.18608209 1.84156781 -O 2.10504974 -1.57626763 14.92441333 0.22247757 0.21343374 0.45446772 -O 3.10203984 4.01019849 14.71593402 0.56453534 -0.52474364 0.46074210 -O 5.75737116 -1.44869433 18.94626709 -0.28300334 -0.90044429 0.99748801 -O 0.14890284 6.81531812 13.67919726 -0.01666748 0.36450623 0.57823997 -O 2.80423416 1.35642530 17.90953033 -0.51019370 0.42357060 0.12551914 -O 4.01758608 6.37261635 15.13110510 -0.02835638 -0.17561685 0.51714057 -O 4.84182492 0.91372353 19.36143817 0.31546965 0.09311766 -0.32037911 -O 1.06444908 4.45290026 13.26402619 -0.02428607 -0.52022924 0.53181658 -O 1.88868792 -1.00599256 17.49435926 -0.52883106 -0.07159587 0.34101014 -28 -Lattice="8.735521 2.053723 0.0 0.0 4.107445 0.0 -1.31369175 -4.71691648 42.0021997" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-125.37544255 stress="-0.013233085394426448 -0.00043521056976342074 0.007989134290081386 -0.00043521056976342074 -0.005559232081137605 3.410902349374739e-05 0.007989134290081386 3.410902349374739e-05 -0.012268132267580771" free_energy=-125.37544255 dataset=MAD pbc="T T T" -Ba 6.14516792 0.79429958 22.97093077 0.00733212 -0.00002230 0.05114427 -Ba -0.17620069 0.79429924 25.58343819 -0.20846076 0.00016034 -0.16116436 -Ba 5.22407916 2.84802201 12.52089983 -0.06623757 -0.07815930 -0.06831995 -Ba 1.31686299 0.79429926 17.74591551 -0.01928088 0.00000912 -0.07511915 -Ba 2.23795177 -1.25942317 28.19594603 0.73283863 -0.00020745 -0.11096861 -Ba 7.63823162 0.79429964 15.13340767 0.18873074 -0.00332463 -0.14936559 -Ba 3.73101546 -1.25942306 20.35842293 0.00648910 0.00010952 -0.02702116 -Hg -0.92273254 -3.31314582 29.50219974 -2.14909047 0.00021804 1.90111228 -Hg 2.06339492 0.79429933 13.82715396 0.17925991 -0.05328574 -0.25440171 -Hg 6.89169977 0.79429959 19.05216922 0.02754667 -0.00041141 -0.01631586 -Hg 2.98448361 -1.25942311 24.27718448 0.13923917 -0.00004189 -0.05387581 -Hg 4.47754731 2.84802199 16.43966138 -0.07535585 -0.00619481 0.00972355 -Hg 0.57033115 0.79429925 21.66467664 0.01776060 0.00009830 -0.01741709 -Hg 5.39863600 0.79429955 26.88969190 -0.29686384 0.00001142 0.41436113 -O 4.42068096 -1.25942300 22.95003048 0.39334981 -0.00022510 -0.38976019 -O 6.83483333 0.79429961 25.56253832 0.71000548 0.00022323 -0.57035834 -O 3.49959218 0.79429942 12.49999996 0.93673260 -0.08919576 -0.34936104 -O -0.40762389 -1.25942330 17.72501522 0.45033985 0.00036544 -0.36284840 -O 0.51346481 0.79429930 28.17504574 1.92519715 -0.00057366 -1.48646119 -O 5.91374464 2.84802202 15.11250780 0.37294765 -0.01482739 -0.72939870 -O 2.00652849 0.79429932 20.33752306 0.45593170 0.00057426 -0.40094461 -O 5.45550244 0.79429957 20.37932281 -0.48427121 -0.00020967 0.44438929 -O 7.86965481 2.84802218 22.99183065 -0.44808017 0.00022904 0.46220041 -O 3.96243874 0.79429946 28.21684591 -0.95113079 0.00018892 0.32161481 -O 0.62719759 0.79429927 15.15430755 -0.50329657 0.02685373 0.48761024 -O 1.54828628 -1.25942318 25.60433807 -0.44765235 -0.00028663 0.83483073 -O 6.94856612 0.79429959 12.54180013 -0.47177553 0.21598763 -0.13803355 -O 3.04134996 2.84802188 17.76681539 -0.42220520 0.00193676 0.43414860 -28 -Lattice="8.735521 2.053723 0.0 0.0 4.107445 0.0 -1.31369175 -4.71691648 42.0021997" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-125.37544258 stress="-0.013233085132283065 -0.00043521015158230926 0.007989134595915333 -0.00043521015158230926 -0.005559232162277224 3.410897980318351e-05 0.007989134595915333 3.410897980318351e-05 -0.012268133266222232" free_energy=-125.37544258 dataset=MAD pbc="T T T" -Ba 6.14516792 0.79429958 22.97093077 0.00733216 -0.00002223 0.05114416 -Ba -0.17620069 0.79429924 25.58343819 -0.20846076 0.00016039 -0.16116456 -Ba 5.22407916 2.84802201 12.52089983 -0.06623684 -0.07816039 -0.06832013 -Ba 1.31686299 0.79429926 17.74591551 -0.01928080 0.00000923 -0.07511919 -Ba 2.23795177 -1.25942317 28.19594603 0.73283878 -0.00020736 -0.11096853 -Ba 7.63823162 0.79429964 15.13340767 0.18873044 -0.00332470 -0.14936685 -Ba 3.73101546 -1.25942306 20.35842293 0.00648905 0.00010957 -0.02702124 -Hg -0.92273254 -3.31314582 29.50219974 -2.14908930 0.00021815 1.90111096 -Hg 2.06339492 0.79429933 13.82715396 0.17926026 -0.05328536 -0.25440186 -Hg 6.89169977 0.79429959 19.05216922 0.02754666 -0.00041133 -0.01631528 -Hg 2.98448361 -1.25942311 24.27718448 0.13923922 -0.00004182 -0.05387711 -Hg 4.47754731 2.84802199 16.43966138 -0.07535625 -0.00619466 0.00972425 -Hg 0.57033115 0.79429925 21.66467664 0.01776064 0.00009837 -0.01741725 -Hg 5.39863600 0.79429955 26.88969190 -0.29686387 0.00001147 0.41436110 -O 4.42068096 -1.25942300 22.95003048 0.39334972 -0.00022497 -0.38976022 -O 6.83483333 0.79429961 25.56253832 0.71000545 0.00022331 -0.57035813 -O 3.49959218 0.79429942 12.49999996 0.93673201 -0.08919548 -0.34936066 -O -0.40762389 -1.25942330 17.72501522 0.45033994 0.00036554 -0.36284821 -O 0.51346481 0.79429930 28.17504574 1.92519635 -0.00057359 -1.48646011 -O 5.91374464 2.84802202 15.11250780 0.37294765 -0.01482732 -0.72939866 -O 2.00652849 0.79429932 20.33752306 0.45593167 0.00057435 -0.40094444 -O 5.45550244 0.79429957 20.37932281 -0.48427118 -0.00020957 0.44438941 -O 7.86965481 2.84802218 22.99183065 -0.44808017 0.00022915 0.46220053 -O 3.96243874 0.79429946 28.21684591 -0.95113078 0.00018899 0.32161508 -O 0.62719759 0.79429927 15.15430755 -0.50329652 0.02685377 0.48761058 -O 1.54828628 -1.25942318 25.60433807 -0.44765237 -0.00028652 0.83483086 -O 6.94856612 0.79429959 12.54180013 -0.47177588 0.21598616 -0.13803299 -O 3.04134996 2.84802188 17.76681539 -0.42220529 0.00193685 0.43414848 -28 -Lattice="8.735521 2.053723 0.0 0.0 4.107445 0.0 -1.31369175 -4.71691648 42.0021997" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-125.37544255 stress="-0.013233085394426448 -0.00043521056976342074 0.007989134290081386 -0.00043521056976342074 -0.005559232081137605 3.410902349374739e-05 0.007989134290081386 3.410902349374739e-05 -0.012268132267580771" free_energy=-125.37544255 dataset=MAD pbc="T T T" -Ba 6.14516792 0.79429958 22.97093077 0.00733212 -0.00002230 0.05114427 -Ba -0.17620069 0.79429924 25.58343819 -0.20846076 0.00016034 -0.16116436 -Ba 5.22407916 2.84802201 12.52089983 -0.06623757 -0.07815930 -0.06831995 -Ba 1.31686299 0.79429926 17.74591551 -0.01928088 0.00000912 -0.07511915 -Ba 2.23795177 -1.25942317 28.19594603 0.73283863 -0.00020745 -0.11096861 -Ba 7.63823162 0.79429964 15.13340767 0.18873074 -0.00332463 -0.14936559 -Ba 3.73101546 -1.25942306 20.35842293 0.00648910 0.00010952 -0.02702116 -Hg -0.92273254 -3.31314582 29.50219974 -2.14909047 0.00021804 1.90111228 -Hg 2.06339492 0.79429933 13.82715396 0.17925991 -0.05328574 -0.25440171 -Hg 6.89169977 0.79429959 19.05216922 0.02754667 -0.00041141 -0.01631586 -Hg 2.98448361 -1.25942311 24.27718448 0.13923917 -0.00004189 -0.05387581 -Hg 4.47754731 2.84802199 16.43966138 -0.07535585 -0.00619481 0.00972355 -Hg 0.57033115 0.79429925 21.66467664 0.01776060 0.00009830 -0.01741709 -Hg 5.39863600 0.79429955 26.88969190 -0.29686384 0.00001142 0.41436113 -O 4.42068096 -1.25942300 22.95003048 0.39334981 -0.00022510 -0.38976019 -O 6.83483333 0.79429961 25.56253832 0.71000548 0.00022323 -0.57035834 -O 3.49959218 0.79429942 12.49999996 0.93673260 -0.08919576 -0.34936104 -O -0.40762389 -1.25942330 17.72501522 0.45033985 0.00036544 -0.36284840 -O 0.51346481 0.79429930 28.17504574 1.92519715 -0.00057366 -1.48646119 -O 5.91374464 2.84802202 15.11250780 0.37294765 -0.01482739 -0.72939870 -O 2.00652849 0.79429932 20.33752306 0.45593170 0.00057426 -0.40094461 -O 5.45550244 0.79429957 20.37932281 -0.48427121 -0.00020967 0.44438929 -O 7.86965481 2.84802218 22.99183065 -0.44808017 0.00022904 0.46220041 -O 3.96243874 0.79429946 28.21684591 -0.95113079 0.00018892 0.32161481 -O 0.62719759 0.79429927 15.15430755 -0.50329657 0.02685373 0.48761024 -O 1.54828628 -1.25942318 25.60433807 -0.44765235 -0.00028663 0.83483073 -O 6.94856612 0.79429959 12.54180013 -0.47177553 0.21598763 -0.13803355 -O 3.04134996 2.84802188 17.76681539 -0.42220520 0.00193676 0.43414860 -28 -Lattice="8.735521 2.053723 0.0 0.0 4.107445 0.0 -1.31369175 -4.71691648 42.0021997" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-125.37544258 stress="-0.013233085132283065 -0.00043521015158230926 0.007989134595915333 -0.00043521015158230926 -0.005559232162277224 3.410897980318351e-05 0.007989134595915333 3.410897980318351e-05 -0.012268133266222232" free_energy=-125.37544258 dataset=MAD pbc="T T T" -Ba 6.14516792 0.79429958 22.97093077 0.00733216 -0.00002223 0.05114416 -Ba -0.17620069 0.79429924 25.58343819 -0.20846076 0.00016039 -0.16116456 -Ba 5.22407916 2.84802201 12.52089983 -0.06623684 -0.07816039 -0.06832013 -Ba 1.31686299 0.79429926 17.74591551 -0.01928080 0.00000923 -0.07511919 -Ba 2.23795177 -1.25942317 28.19594603 0.73283878 -0.00020736 -0.11096853 -Ba 7.63823162 0.79429964 15.13340767 0.18873044 -0.00332470 -0.14936685 -Ba 3.73101546 -1.25942306 20.35842293 0.00648905 0.00010957 -0.02702124 -Hg -0.92273254 -3.31314582 29.50219974 -2.14908930 0.00021815 1.90111096 -Hg 2.06339492 0.79429933 13.82715396 0.17926026 -0.05328536 -0.25440186 -Hg 6.89169977 0.79429959 19.05216922 0.02754666 -0.00041133 -0.01631528 -Hg 2.98448361 -1.25942311 24.27718448 0.13923922 -0.00004182 -0.05387711 -Hg 4.47754731 2.84802199 16.43966138 -0.07535625 -0.00619466 0.00972425 -Hg 0.57033115 0.79429925 21.66467664 0.01776064 0.00009837 -0.01741725 -Hg 5.39863600 0.79429955 26.88969190 -0.29686387 0.00001147 0.41436110 -O 4.42068096 -1.25942300 22.95003048 0.39334972 -0.00022497 -0.38976022 -O 6.83483333 0.79429961 25.56253832 0.71000545 0.00022331 -0.57035813 -O 3.49959218 0.79429942 12.49999996 0.93673201 -0.08919548 -0.34936066 -O -0.40762389 -1.25942330 17.72501522 0.45033994 0.00036554 -0.36284821 -O 0.51346481 0.79429930 28.17504574 1.92519635 -0.00057359 -1.48646011 -O 5.91374464 2.84802202 15.11250780 0.37294765 -0.01482732 -0.72939866 -O 2.00652849 0.79429932 20.33752306 0.45593167 0.00057435 -0.40094444 -O 5.45550244 0.79429957 20.37932281 -0.48427118 -0.00020957 0.44438941 -O 7.86965481 2.84802218 22.99183065 -0.44808017 0.00022915 0.46220053 -O 3.96243874 0.79429946 28.21684591 -0.95113078 0.00018899 0.32161508 -O 0.62719759 0.79429927 15.15430755 -0.50329652 0.02685377 0.48761058 -O 1.54828628 -1.25942318 25.60433807 -0.44765237 -0.00028652 0.83483086 -O 6.94856612 0.79429959 12.54180013 -0.47177588 0.21598616 -0.13803299 -O 3.04134996 2.84802188 17.76681539 -0.42220529 0.00193685 0.43414848 -40 -Lattice="4.811088 0.0 0.0 0.0 12.857216 0.0 0.0 0.0 31.07281562" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-356.70392774 stress="0.007340115488720531 -0.0 -0.00014243249279599027 -0.0 0.006119184072917413 -0.0 -0.00014243249279599027 -0.0 0.004494926262501608" free_energy=-356.70392774 dataset=MAD pbc="T T T" -B 1.14674563 7.64858860 16.97432535 -0.05548176 0.31107629 0.97120503 -B 1.14674563 1.21998060 13.26276701 -0.01000388 -0.15706031 -1.31697691 -B 3.55228963 5.20862740 16.97432535 -0.05548176 -0.31107629 0.97120503 -B 3.55228963 11.63723540 13.26276701 -0.01000388 0.15706031 -1.31697691 -B 3.55228963 2.43996119 18.57281570 -0.15344221 0.05421942 -0.32572179 -B 3.55228963 8.86856919 14.86125705 -0.10109504 -0.04078253 -0.10859111 -B 1.14674563 10.41725481 18.57281570 -0.15344221 -0.05421942 -0.32572179 -B 1.14674563 3.98864681 14.86125705 -0.10109504 0.04078253 -0.10859111 -B 1.14674563 7.64858860 12.74818875 0.32313124 1.02585754 -0.09796035 -B 1.14674563 1.21998060 16.45974740 0.11696387 0.22325755 0.47586883 -B 3.55228963 5.20862740 12.74818875 0.32313124 -1.02585754 -0.09796035 -B 3.55228963 11.63723540 16.45974740 0.11696387 -0.22325755 0.47586883 -Tc 0.14768106 3.50614185 17.22251418 -0.28328407 -0.67344203 1.50433249 -Tc 0.14768106 9.93474985 13.51095584 0.82058912 -0.79645254 -0.68491509 -Tc 2.55322506 9.35107415 17.22251418 -0.28328407 0.67344203 1.50433249 -Tc 2.55322506 2.92246615 13.51095584 0.82058912 0.79645254 -0.68491509 -Tc 2.55322506 7.01228356 18.57281570 -0.16748581 -0.46831428 -0.65647426 -Tc 2.55322506 0.58367556 14.86125705 -0.23913100 -0.22491900 -0.50987075 -Tc 0.14768106 5.84493244 18.57281570 -0.16748581 0.46831428 -0.65647426 -Tc 0.14768106 12.27354044 14.86125705 -0.23913100 0.22491900 -0.50987075 -Tc 0.14768106 3.50614185 12.49999992 -1.01902807 -0.33734456 1.10929809 -Tc 0.14768106 9.93474985 16.21155857 -0.16284238 -0.03940182 0.69938564 -Tc 2.55322506 9.35107415 12.49999992 -1.01902807 0.33734456 1.10929809 -Tc 2.55322506 2.92246615 16.21155857 -0.16284238 0.03940182 0.69938564 -Tc 1.55507806 5.63450095 13.48582353 0.30361356 0.10958184 -0.38921256 -Tc 1.55507806 12.06310895 17.19738186 -0.29625404 0.09495444 0.85178010 -Tc 3.96062206 7.22271505 13.48582353 0.30361356 -0.10958184 -0.38921256 -Tc 3.96062206 0.79410705 17.19738186 -0.29625404 -0.09495444 0.85178010 -Tc 3.96062206 11.26900204 18.57281570 0.38204289 -0.77577527 -1.46375923 -Tc 3.96062206 4.84039404 14.86125705 -0.10531880 -0.08138444 0.03334023 -Tc 1.55507806 1.58821396 18.57281570 0.38204289 0.77577527 -1.46375923 -Tc 1.55507806 8.01682196 14.86125705 -0.10531880 0.08138444 0.03334023 -Tc 1.55507806 5.63450095 16.23669088 0.21208054 -0.09312732 -0.00522871 -Tc 1.55507806 12.06310895 12.52513224 0.09162126 -0.02882120 1.17563317 -Tc 3.96062206 7.22271505 16.23669088 0.21208054 0.09312732 -0.00522871 -Tc 3.96062206 0.79410705 12.52513224 0.09162126 0.02882120 1.17563317 -Tc 4.77819935 8.57147738 18.57281570 0.30448073 -0.11310685 -0.74699920 -Tc 4.77819935 2.14286938 14.86125705 0.03884385 0.25486654 -0.51513363 -Tc 2.37265540 4.28573862 18.57281570 0.30448073 0.11310685 -0.74699920 -Tc 2.37265540 10.71434662 14.86125705 0.03884385 -0.25486654 -0.51513363 -18 -Lattice="4.841969 2.795512 0.0 0.0 5.591024 0.0 0.0 0.0 38.12452546" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-94.09394214 stress="-0.007216881235120318 0.0 -0.0 0.0 -0.007216880692109023 0.0 -0.0 0.0 -0.011580558690673912" free_energy=-94.09394214 dataset=MAD pbc="T T T" -Ba 3.22797935 5.59102403 16.49442077 -0.00000000 0.00000000 -0.03563172 -Ba 0.00000000 0.00000000 21.05947318 -0.00000000 0.00000000 -0.03840523 -Ba 1.61398965 2.79551197 25.62452559 0.00000000 0.00000000 0.53880686 -Ba 3.22797935 5.59102403 13.07063137 0.00000000 0.00000000 -1.56413498 -Ba 0.00000000 0.00000000 17.63568378 0.00000000 0.00000000 -0.10367827 -Ba 1.61398965 2.79551197 22.20073619 0.00000000 0.00000000 -0.04510880 -Pt 2.42098450 1.39775600 19.34757867 0.02849948 -0.04936255 -0.05301476 -Pt 4.03497415 4.19326797 23.91263070 0.10085826 -0.17469162 0.28710120 -Pt 0.80699485 4.19326803 14.78252626 0.07070819 -0.12247017 -0.07751452 -Pt 3.22797935 2.79551203 14.78252626 -0.14141637 0.00000000 -0.07751452 -Pt 0.00000000 2.79551200 19.34757867 -0.05699897 0.00000000 -0.05301476 -Pt 1.61398965 5.59102397 23.91263070 -0.20171652 -0.00000000 0.28710120 -Pt 2.42098450 4.19326800 19.34757867 0.02849948 0.04936255 -0.05301476 -Pt 4.03497415 6.98877997 23.91263070 0.10085826 0.17469162 0.28710120 -Pt 0.80699485 1.39775603 14.78252626 0.07070819 0.12247017 -0.07751452 -Pt 0.00000000 0.00000000 12.49999987 0.00000000 0.00000000 0.90231619 -Pt 1.61398965 2.79551197 17.06505228 0.00000000 -0.00000000 -0.07391170 -Pt 3.22797935 5.59102403 21.63010469 0.00000000 -0.00000000 -0.04996810 -44 -Lattice="4.584846 0.882354 0.0 0.0 12.352957 0.0 -0.46965544 2.44040277 38.66040272" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-130.7187422 stress="-0.00389525109715045 -5.3583786509837454e-05 -2.2075000683969538e-05 -5.3583786509837454e-05 -0.0036271338718563335 0.0001147048818551828 -2.2075000683969538e-05 0.0001147048818551828 -0.005713162107826458" free_energy=-130.7187422 dataset=MAD pbc="T T T" -Au 3.25204803 7.80777653 23.93661618 0.00725233 -0.03768418 0.26051691 -Au 2.40300249 12.21954699 25.20735153 -0.00793289 0.04122051 -0.25295282 -Au 1.21433868 6.04306846 20.12441090 -0.00018066 0.00093871 0.00253376 -Au 0.36529315 10.45483889 21.39514587 -0.00029379 0.00152657 -0.03254875 -Au 4.10109356 3.39600622 22.66588122 -0.01246080 0.06474823 -0.03225444 -Au 3.76147530 5.16071436 16.31220524 -0.01509313 0.07842622 -0.10280843 -Au 2.91242976 9.57248482 17.58294059 0.01217326 -0.06325410 -0.04265978 -Au 2.06338422 1.63129813 18.85367556 -0.01560715 0.08109712 -0.06243240 -Au 1.72376596 3.39600629 12.49999997 0.01929869 -0.10027893 0.49387483 -Au 0.87472042 7.80777675 13.77073532 -0.02619570 0.13611684 0.12051507 -Au 0.02567488 12.21954706 15.04147028 -0.01824097 0.09478287 -0.02556481 -Li 0.70491132 8.69013070 19.17135930 0.00153965 -0.00800026 0.00775446 -Li -0.14413422 13.10190103 20.44209465 -0.00116013 0.00602821 -0.04855617 -Li 3.25204797 7.80777663 15.35915402 -0.00548897 0.02852153 0.03379437 -Li 2.40300243 12.21954697 16.62988937 -0.00845464 0.04393157 -0.02132361 -Li 1.55395690 4.27836040 17.90062433 0.00195294 -0.01014779 -0.01576272 -Li 1.04452963 6.92542257 25.52503527 -0.00067713 0.00351846 -0.04917568 -Li 0.36529305 10.45483887 12.81768371 -0.02179013 0.11322484 0.08932746 -Li 4.10109351 3.39600632 14.08841906 0.04577232 -0.23783998 -0.12417588 -Li 3.59166624 6.04306847 21.71282961 0.00899142 -0.04672080 0.06200280 -Li 2.74262070 10.45483880 22.98356496 0.01385452 -0.07199019 -0.01049649 -Li 1.89357517 2.51365223 24.25429992 -0.01697071 0.08818239 -0.19914420 -Li 1.38414780 5.16071437 23.30124870 -0.00835232 0.04339992 -0.17675708 -Li 0.53510226 9.57248481 24.57198366 -0.02584378 0.13428822 -0.02546130 -Li 3.93128445 4.27836031 19.48904342 -0.00273041 0.01418762 -0.00171937 -Li 3.08223892 8.69013074 20.75977839 -0.00038159 0.00198279 -0.02860482 -Li 2.23319338 13.10190105 22.03051335 -0.00967493 0.05027240 -0.11351666 -Li 1.89357507 2.51365221 15.67683776 0.01449465 -0.07531641 0.15749691 -Li 1.04452953 6.92542254 16.94757311 0.00184374 -0.00958036 0.14324898 -Li 0.19548399 11.33719297 18.21830807 -0.00822854 0.04275676 0.03827462 -Li -0.31394328 1.63129814 25.84271901 0.04626255 -0.24038725 0.13802051 -Li 3.59166619 6.04306845 13.13536745 -0.03294499 0.17118717 -0.35904329 -Li 2.74262065 10.45483890 14.40610280 0.02291425 -0.11906594 -0.01359905 -Pb 0.87472047 7.80777665 22.34819748 0.00506853 -0.02633684 0.12079638 -Pb 0.02567494 12.21954696 23.61893244 -0.01274776 0.06623931 0.46875943 -Pb 3.42185713 6.92542255 18.53599182 0.00369146 -0.01918141 -0.08599271 -Pb 2.57281155 11.33719288 19.80672716 0.00368884 -0.01916779 0.02855431 -Pb 1.72376601 3.39600631 21.07746213 0.01222606 -0.06352846 0.12657340 -Pb 1.38414774 5.16071448 14.72378654 -0.02671609 0.13882089 -0.46512895 -Pb 0.53510221 9.57248479 15.99452150 -0.02192615 0.11393159 -0.25873084 -Pb 4.27090267 2.51365224 17.26525685 0.01249991 -0.06495143 0.02941130 -Pb 3.76147540 5.16071439 24.88966740 0.00236063 -0.01226618 0.61799309 -Pb 2.91242982 9.57248471 26.16040275 0.00924013 -0.04801313 0.47077958 -Pb 2.23319328 13.10190102 13.45305119 0.05496745 -0.28561932 -0.86181790 -48 -Lattice="9.830094 0.0 0.0 0.0 5.273506 0.0 0.0 0.0 39.31388617" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-288.74163722 stress="0.0005331225839342868 -0.0 -0.0009106171511050426 -0.0 -4.1933054775480104e-05 -0.0 -0.0009106171511050426 -0.0 -0.004459686620837253" free_energy=-288.74163722 dataset=MAD pbc="T T T" -Mg 4.58854711 0.00000000 26.41137931 1.03053838 0.00000000 -0.17993872 -Mg 4.58854711 2.63675300 19.16142575 0.02476471 0.00000000 -0.46378251 -Mg 9.50359411 2.63675300 13.71689165 0.64150329 0.00000000 -0.10663361 -Mg 9.50359411 0.00000000 20.96684521 -0.00031320 0.00000000 -0.55305678 -Na 6.92333255 0.00000000 14.42777950 0.38574415 0.00000000 -0.28462139 -Na 6.92333255 2.63675300 21.67773345 -0.05891059 0.00000000 -0.21448952 -Na 2.00828555 2.63675300 25.70049147 0.39348672 0.00000000 -0.35570827 -Na 2.00828555 0.00000000 18.45053752 -0.00358544 0.00000000 -0.32871012 -O 6.30227173 2.63675300 25.19390885 -0.70857151 0.00000000 -2.55352659 -O 6.30227173 0.00000000 17.94395529 0.25168276 0.00000000 0.45839298 -O 1.38722473 0.00000000 14.93436172 -0.44583407 0.00000000 1.04104589 -O 1.38722473 2.63675300 22.18431567 -0.20199159 0.00000000 0.78363844 -O 5.80850120 3.90982291 12.84064489 0.49161449 -0.84251740 -0.06233935 -O 5.80850120 1.27306991 20.09059884 0.06889568 -0.03401617 0.30503574 -O 0.89345420 1.27306991 12.78771857 0.00702584 -0.21572631 0.38668178 -O 0.89345420 3.90982291 20.03767213 0.09031661 -0.16138316 0.34754767 -O 5.80850120 1.36368309 12.84064489 0.49161449 0.84251740 -0.06233935 -O 5.80850120 4.00043609 20.09059884 0.06889568 0.03401617 0.30503574 -O 0.89345420 4.00043609 12.78771857 0.00702584 0.21572631 0.38668178 -O 0.89345420 1.36368309 20.03767213 0.09031661 0.16138316 0.34754767 -O 7.98729277 2.63675300 12.49999989 -1.82997110 0.00000000 -0.21805591 -O 7.98729277 0.00000000 19.74995384 -0.00265318 0.00000000 0.26694239 -O 3.07224577 0.00000000 13.12836356 -0.07885014 0.00000000 0.04499221 -O 3.07224577 2.63675300 20.37831712 -0.29304563 0.00000000 0.35453248 -O 5.09297789 0.00000000 15.76572029 0.04580103 0.00000000 0.42333608 -O 5.09297789 2.63675300 23.01567424 -0.22395067 0.00000000 0.31295176 -O 0.17793089 2.63675300 24.36255068 0.27985165 0.00000000 1.05145723 -O 0.17793089 0.00000000 17.11259673 0.03119626 0.00000000 0.54738337 -O 4.07805608 3.89389444 25.00842986 -0.67064490 0.34731039 0.23189936 -O 4.07805608 1.25714144 17.75847591 -0.01255687 -0.02439394 0.25529279 -O 8.99310308 1.25714144 15.11984110 -0.10802110 -0.10846067 0.42228205 -O 8.99310308 3.89389444 22.36979505 0.05922982 -0.21311388 0.53249271 -O 4.07805608 1.37961156 25.00842986 -0.67064490 -0.34731039 0.23189936 -O 4.07805608 4.01636456 17.75847591 -0.01255687 0.02439394 0.25529279 -O 8.99310308 4.01636456 15.11984110 -0.10802110 0.10846067 0.42228205 -O 8.99310308 1.37961156 22.36979505 0.05922982 0.21311388 0.53249271 -P 6.48115094 2.63675300 26.81388628 -0.21520076 0.00000000 2.56162288 -P 6.48115094 0.00000000 19.56393233 0.02391838 0.00000000 -0.55943808 -P 1.56610394 0.00000000 13.31438469 0.41303611 0.00000000 -1.38919472 -P 1.56610394 2.63675300 20.56433864 0.21587970 0.00000000 -1.02001213 -P 4.80512404 2.63675300 24.49804834 1.31966583 0.00000000 -0.19080631 -P 4.80512404 0.00000000 17.24809440 -0.22356099 0.00000000 -0.83760562 -P 9.72017104 0.00000000 15.63022262 0.26123661 0.00000000 -0.83730525 -P 9.72017104 2.63675300 22.88017617 -0.07629300 0.00000000 -1.24207844 -Rb 8.88872675 0.00000000 25.12773768 -0.49494306 0.00000000 -0.08829694 -Rb 8.88872675 2.63675300 17.87778373 -0.07558140 0.00000000 -0.34470683 -Rb 3.97367975 2.63675300 15.00053328 -0.21484643 0.00000000 -0.58891120 -Rb 3.97367975 0.00000000 22.25048684 -0.02192199 0.00000000 -0.32720231 -36 -Lattice="5.676666 0.878009 0.0 0.0 18.785512 0.0 -0.72967292 4.67070924 30.18911583" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-119.43078992 stress="0.004389961705026023 0.000563455057501236 -0.0001539888154633095 0.000563455057501236 0.0008185551349171204 0.001009150632339573 -0.0001539888154633095 0.001009150632339573 0.0005518545823983603" free_energy=-119.43078992 dataset=MAD pbc="T T T" -Ag -0.01681999 18.87521514 12.54332283 -0.00699925 0.06002576 -0.03213387 -Ag 0.90643007 12.90604756 13.48915779 -0.01971915 0.14283967 -0.24671462 -Ag 1.82968021 6.93687976 14.43499245 0.02274531 -0.12903015 0.12565826 -Ag 2.75293034 19.75322414 15.38082711 0.01205014 -0.05987140 0.04681333 -Ag 3.67618041 13.78405656 16.32666207 0.05323697 -0.34420357 -0.06564005 -Ag 4.59943054 7.81488875 17.27249673 0.00159301 -0.02084824 0.16978893 -Ag 0.27897987 16.95834598 15.75412338 -0.02274531 0.12903015 -0.12565826 -Ag 1.20223001 10.98917818 16.69995804 0.01971915 -0.14283967 0.24671462 -Ag 2.12548007 5.02001060 17.64579300 0.00699925 -0.06002576 0.03213387 -Ag 3.18589554 16.95834599 12.91661910 -0.00159301 0.02084824 -0.16978893 -Ag 4.10914567 10.98917818 13.86245376 -0.05323697 0.34420357 0.06564005 -Ag 5.03239574 5.02001060 14.80828872 -0.01205014 0.05987140 -0.04681333 -Cu 1.08858448 2.33559314 13.67576789 0.30788504 -0.15419792 0.10799847 -Cu 2.01183461 15.15193757 14.62160285 0.02525066 -0.06142631 -0.38383857 -Cu 2.93508468 9.18276975 15.56743751 0.00419121 0.06108086 0.38212785 -Cu 3.85833482 3.21360213 16.51327217 0.24758325 0.23745983 -0.10952066 -Cu 4.78158494 16.02994656 17.45910713 0.00501483 -0.13795054 -0.90880898 -Cu 0.16533435 8.30476076 12.72993323 -0.03939448 0.13237578 0.90843373 -Cu 4.85024140 15.59046499 14.62167832 -0.00419121 -0.06108086 -0.38212785 -Cu 0.09682547 8.74328817 15.56751298 -0.02525066 0.06142631 0.38383857 -Cu 1.02007560 21.55963260 16.51334794 -0.30788504 0.15419792 -0.10799847 -Cu 1.94332573 15.59046498 17.45918260 0.03939448 -0.13237578 -0.90843373 -Cu 3.00374114 8.74328818 12.73000870 -0.00501483 0.13795054 0.90880898 -Cu 3.92699126 21.55963261 13.67584366 -0.24758325 -0.23745983 0.10952066 -Se 0.38985098 16.24593045 12.95994199 0.04760363 -0.31644452 -0.07337963 -Se 1.31310111 10.27676283 13.90577665 0.09045954 -0.59382506 -1.51376497 -Se 2.23635118 4.30759506 14.85161161 0.07741562 -0.52341202 -0.90472418 -Se 3.15960131 17.12393944 15.79744627 0.02812309 -0.18294635 1.66956943 -Se 4.08285144 11.15477182 16.74328093 0.05117997 -0.31305966 0.34834013 -Se 5.00610151 5.18560405 17.68911589 0.10313942 -0.64969106 -0.02333953 -Se -0.12769110 19.58763068 15.33750422 -0.07741562 0.52341202 0.90472418 -Se 0.79555897 13.61846291 16.28333918 -0.09045954 0.59382506 1.51376497 -Se 1.71880910 7.64929529 17.22917384 -0.04760363 0.31644452 0.07337963 -Se 2.77922457 19.58763069 12.49999994 -0.10313942 0.64969106 0.02333953 -Se 3.70247464 13.61846292 13.44583490 -0.05117997 0.31305966 -0.34834013 -Se 4.62572477 7.64929530 14.39166956 -0.02812309 0.18294635 -1.66956943 -15 -Lattice="5.91701 3.416187 0.0 0.0 6.832375 0.0 0.0 0.0 31.97326306" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-99.05525105 stress="-0.00046942305875394784 3.744905475529955e-11 -0.0 3.744905475529955e-11 -0.0004694231086860209 0.0 -0.0 0.0 -0.002399269094365255" free_energy=-99.05525105 dataset=MAD pbc="T T T" -C 0.00000000 0.00000000 19.47326311 0.00000000 -0.00000000 -2.22518749 -C 1.97233665 3.41618730 13.89465258 -0.00000000 -0.00000000 -0.72036193 -C 3.94467335 6.83237470 16.68395785 -0.00000000 -0.00000000 -0.45489559 -Sn 0.00000000 0.00000000 15.28930521 0.00000000 -0.00000000 -0.28779123 -Sn 1.97233665 3.41618730 18.07861048 -0.00000000 -0.00000000 -0.48911605 -Sn 3.94467335 6.83237470 12.49999995 0.00000000 -0.00000000 -0.00530800 -Y 0.98616835 1.70809370 12.49999995 0.22385026 0.38772002 -0.20490695 -Y 2.95850500 5.12428100 15.28930521 0.00139039 0.00240822 0.21400830 -Y 4.93084165 8.54046830 18.07861048 0.66884917 1.15848074 1.38511874 -Y 3.94467335 3.41618720 12.49999995 -0.44770051 0.00000004 -0.20490695 -Y 0.00000000 3.41618750 15.28930521 -0.00278077 0.00000000 0.21400830 -Y 1.97233665 6.83237480 18.07861048 -1.33769833 0.00000011 1.38511874 -Y 0.98616835 5.12428120 12.49999995 0.22385026 -0.38772006 -0.20490695 -Y 2.95850500 1.70809350 15.28930521 0.00139039 -0.00240822 0.21400830 -Y 4.93084165 5.12428080 18.07861048 0.66884917 -1.15848086 1.38511874 -30 -Lattice="5.592314 3.228724 0.0 0.0 6.457448 0.0 0.0 0.0 39.49933238" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-145.66292755 stress="-0.007361311722368632 -0.0 -0.0 -0.0 -0.007361311753576176 -0.0 -0.0 -0.0 -0.009978453007270346" free_energy=-145.66292755 dataset=MAD pbc="T T T" -Ba 3.72820935 6.45744803 16.45436329 -0.00000000 -0.00000000 -0.20315837 -Ba 0.00000000 0.00000000 21.72684793 -0.00000000 -0.00000000 0.14643425 -Ba 1.86410465 3.22872397 26.99933258 -0.00000000 -0.00000000 2.55465888 -Ba 1.86410465 3.22872397 19.09060561 -0.00000000 -0.00000000 -0.16866533 -Ba 3.72820935 6.45744803 24.36309025 -0.00000000 -0.00000000 0.13452311 -Ba 0.00000000 0.00000000 13.81812097 -0.00000000 -0.00000000 -2.13141780 -O 0.93205235 4.84308603 12.49999980 0.81025865 -1.40340915 0.41353833 -O 2.79615700 1.61436200 17.77248445 0.04016831 -0.06957355 0.08333617 -O 4.66026165 4.84308597 23.04496909 0.09853824 -0.17067323 -0.31441927 -O 1.86410465 6.45744797 15.13624213 -0.19176478 -0.00000000 0.16008675 -O 3.72820935 3.22872403 20.40872677 0.01705506 -0.00000000 0.09544364 -O 0.00000000 3.22872400 25.68121141 1.14008584 -0.00000000 0.50706259 -O 4.66026165 8.07180997 15.13624213 0.09588239 0.16607317 0.16008675 -O 0.93205235 1.61436203 20.40872677 -0.00852753 -0.01477012 0.09544364 -O 2.79615700 4.84308600 25.68121141 -0.57004292 -0.98734330 0.50706259 -O 4.66026165 4.84308597 15.13624213 0.09588239 -0.16607317 0.16008675 -O 0.93205235 4.84308603 20.40872677 -0.00852753 0.01477012 0.09544364 -O 2.79615700 1.61436200 25.68121141 -0.57004292 0.98734330 0.50706259 -O 0.00000000 3.22872400 17.77248445 -0.08033662 -0.00000000 0.08333617 -O 1.86410465 6.45744797 23.04496909 -0.19707647 -0.00000000 -0.31441927 -O 3.72820935 3.22872403 12.49999980 -1.62051730 0.00000000 0.41353833 -O 2.79615700 4.84308600 17.77248445 0.04016831 0.06957355 0.08333617 -O 4.66026165 8.07180997 23.04496909 0.09853824 0.17067323 -0.31441927 -O 0.93205235 1.61436203 12.49999980 0.81025865 1.40340915 0.41353833 -Sb 3.72820935 6.45744803 12.49999980 -0.00000000 -0.00000000 0.75555971 -Sb 0.00000000 0.00000000 17.77248445 -0.00000000 -0.00000000 -0.27268212 -Sb 1.86410465 3.22872397 23.04496909 -0.00000000 -0.00000000 0.26131781 -Y 0.00000000 0.00000000 25.68121141 -0.00000000 -0.00000000 -2.49443693 -Y 1.86410465 3.22872397 15.13624213 -0.00000000 -0.00000000 -1.38397564 -Y 3.72820935 6.45744803 20.40872677 -0.00000000 -0.00000000 -0.03330220 -22 -Lattice="7.49769 -0.734254 0.0 0.0 5.521106 0.0 -3.9222655 1.43260674 33.15713473" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-57.11944904 stress="-0.00923906824492842 -0.0007754634625610935 0.00028083830718696255 -0.0007754634625610935 -0.008039926542910145 0.0006006405146016222 0.00028083830718696255 0.0006006405146016222 -0.009254204247841688" free_energy=-57.11944904 dataset=MAD pbc="T T T" -Ag 1.32179501 0.61073925 18.11638798 0.09273302 0.00795641 0.12486502 -Ag 3.95331626 5.39759149 18.91872897 0.04954150 -0.01163146 0.47038056 -Ag 0.92492151 2.07924649 15.70936435 0.01652223 -0.02420701 -0.06919562 -Ag 3.55644264 1.34499275 16.51170567 -0.00053041 -0.00854282 0.01816082 -Ag -1.30972612 1.34499299 17.31404666 -0.03935528 -0.04335592 -0.01579724 -Ag 0.52804796 3.54775381 13.30234106 0.09390052 -0.01785913 -0.29228505 -Ag -0.91285257 5.39759173 19.72106996 -0.14430680 -0.07010637 0.43315661 -Ag 3.15956909 2.81350001 14.10468238 -0.13577532 0.01722987 -0.43642587 -Ag -1.70659966 2.81350025 14.90702336 -0.04280278 -0.05512051 -0.14789143 -Ag 1.71866856 4.66333799 20.52341128 -0.00977675 -0.04212831 0.18152055 -Ag 5.39421679 3.54775357 12.50000007 0.00265060 0.02650967 -0.18694355 -Ag 0.11389332 4.83979958 15.84308807 0.03935528 0.04335592 0.01579724 -Ag 2.74541456 4.10554581 16.64542906 0.00053041 0.00854282 -0.01816082 -Ag -0.28298023 0.78720084 13.43606477 0.14430680 0.07010637 -0.43315661 -Ag 2.34854102 5.57405307 14.23840576 -0.04954150 0.01163146 -0.47038056 -Ag 4.98006219 4.83979932 15.04074675 -0.09273302 -0.00795641 -0.12486502 -Ag -1.72388076 2.63703876 19.85479367 -0.09390052 0.01785913 0.29228505 -Ag 5.37693569 3.37129207 17.44777038 -0.01652223 0.02420701 0.06919562 -Ag 0.90764049 1.90278499 20.65713466 -0.00265060 -0.02650967 0.18694355 -Ag 4.58318864 0.78720058 12.63372345 0.00977675 0.04212831 -0.18152055 -Ag 0.51076694 3.37129225 18.25011137 0.04280278 0.05512051 0.14789143 -Ag 3.14228811 2.63703850 19.05245235 0.13577532 -0.01722987 0.43642587 -48 -Lattice="7.979686 4.481885 0.0 0.0 9.344581 0.0 0.67869079 -1.20836322 36.04153144" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-237.26187975 stress="-0.004298421216857641 -0.00033802717688489195 0.00022945795440232653 -0.00033802717688489195 -0.003886443766038007 -0.0004085336482273553 0.00022945795440232653 -0.0004085336482273553 -0.008304265177303979" free_energy=-237.26187975 dataset=MAD pbc="T T T" -Ga 4.82775387 3.66055142 15.96930842 -0.13521964 0.07666449 -0.17680578 -Ga 7.55894468 8.14243653 19.75542012 -0.01380743 -0.02180034 0.00921686 -Ga 2.31044956 8.14243679 23.54153146 0.78264329 -0.20037405 0.68030823 -Ga 6.27740070 10.42413679 17.97888041 0.01508346 0.05958751 -0.03067317 -Ga 1.02890559 1.07955596 21.76499175 -0.11896113 -0.33947076 -0.45690352 -Ga 3.54620990 5.94225157 14.19276908 -0.24831719 0.45865585 -0.58658559 -Ga 0.56825482 8.33284210 19.04198702 -0.01854160 0.03301204 -0.05760313 -Ga 3.29944563 3.47014622 22.82809835 -0.05873425 0.10457222 1.23751525 -Ga 5.81674993 8.33284194 15.25587532 -0.02784023 0.04956762 -0.91756670 -Ga 7.26639677 5.75184621 17.26544731 -0.02847597 0.05069949 -0.03677327 -Ga 2.01790166 5.75184646 21.05155901 -0.03768463 0.06709486 -0.06054026 -Ga 4.53520596 10.61454209 13.47933597 0.13915386 -0.24775376 -0.84959562 -Ga 2.34155678 2.26414942 15.96930842 0.00489840 0.15536344 -0.17680578 -Ga 5.07274759 6.74603463 19.75542012 0.02580118 0.00044631 0.00921686 -Ga 7.80393839 11.22791975 23.54153146 -0.23616196 -0.77259807 0.68030823 -Ga 3.79120361 9.02773479 17.97888041 -0.05873307 0.01812758 -0.03067317 -Ga 6.52239441 4.16503892 21.76499175 0.35179127 -0.07506711 -0.45690352 -Ga 1.06001281 4.54584966 14.19276908 -0.26244499 0.45072080 -0.58658559 -Ga 1.35256071 6.93643999 16.68274153 0.11413602 -0.20321125 -0.02293402 -Ga 4.08375152 2.07374412 20.46885286 0.04339132 -0.07725524 0.10803298 -Ga 6.60105582 6.93643974 12.89662983 0.22039129 -0.39239136 -0.90650831 -Ga 8.05070265 4.35544411 14.90620182 -0.03710602 0.06606473 -1.02043657 -Ga 2.80220755 4.35544427 18.69231352 -0.04170284 0.07424902 -0.11990530 -Ga 5.53339835 8.83732949 22.47842486 0.39958494 -0.71143328 0.76048841 -Ga 2.94388329 8.77549098 15.08103857 -0.19326636 -0.40674811 -0.96600809 -Ga 5.67507418 3.91279523 18.86715027 0.07407739 -0.01482000 -0.07725653 -Ga 0.42657899 3.91279536 22.65326161 -1.02445653 0.59058465 0.81272125 -Ga 5.56813094 4.10320048 13.18798308 0.31010616 0.10123241 -0.65786528 -Ga 0.31963574 4.10320060 16.97409442 0.21074525 0.02469618 -0.08239895 -Ga 3.05082655 8.58508572 20.76020612 0.16207384 -0.08610695 0.02060584 -Ga 6.93372629 11.01643348 15.08103857 0.44790859 -0.04662462 -0.96600809 -Ga 1.68523118 1.67185273 18.86715027 -0.02589275 -0.07096941 -0.07725653 -Ga 4.41642199 6.15373786 22.65326161 0.02878035 1.18214761 0.81272125 -Ga 1.57828794 1.86225798 13.18798308 -0.24781792 -0.21213225 -0.65786528 -Ga 4.30947874 6.34414310 16.97409442 -0.13075576 -0.16711191 -0.08239895 -Ga 7.04066955 10.82602822 20.76020612 -0.01080941 -0.18320887 0.02060584 -Os 7.02940371 3.19953062 16.97409442 -0.14158952 -0.15598306 0.15820584 -Os 1.78090852 3.19953074 20.76020612 0.13443393 -0.62855047 -0.51915148 -Os 4.29821282 8.06222645 13.18798308 1.33736778 0.68303303 1.57327029 -Os 6.07568769 7.87182115 17.66207752 -0.05956580 0.10605278 -0.23401079 -Os 0.82719249 7.87182128 21.44818885 -0.85048704 1.51423312 0.16909001 -Os 3.34449688 3.38993604 13.87596582 0.30565238 -0.54419286 0.70730273 -Os 1.58955377 0.14417458 16.97409442 0.20687954 0.03973871 0.15820584 -Os 4.32074466 4.62605974 20.76020612 0.46678650 -0.44188072 -0.51915148 -Os 6.83804897 9.48875546 13.18798308 -1.27920155 -0.78659408 1.57327029 -Os 7.79176499 4.81646493 12.49999998 -0.35189651 0.62652726 1.37606830 -Os 2.54326979 4.81646506 16.28611132 -0.00740994 0.01319285 0.75211120 -Os 5.27446060 9.29835017 20.07222302 -0.13480670 0.24001398 -0.28609477 -48 -Lattice="5.595571 0.704011 0.0 0.0 22.589182 0.0 0.96441449 -7.66530351 29.71467409" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-230.13599948 stress="0.005913404656516132 -0.00011463644370761749 -5.819072553527053e-05 -0.00011463644370761749 0.006810130973295501 0.0004625078660990533 -5.819072553527053e-05 0.0004625078660990533 -0.000532046073406291" free_energy=-230.13599948 dataset=MAD pbc="T T T" -Al 0.46744466 -3.71531665 14.40248561 -0.02695850 0.21427001 -0.88532781 -Al 1.42956501 11.22680306 15.31218848 0.02695850 -0.21427001 0.88532781 -Al 2.39168531 3.57974053 16.22189134 0.04188049 -0.33287193 0.67460385 -Al 3.35380566 -4.06732183 17.13159450 0.00384466 -0.03055797 0.46531603 -Al 4.13877501 12.28281923 12.58307959 -0.00384466 0.03055797 -0.46531603 -Al 5.10089531 4.63575664 13.49278275 -0.04188049 0.33287193 -0.67460385 -Al 4.00456526 2.05494456 14.31940576 -0.16111062 0.01462457 -0.59409353 -Al 4.96668562 16.99706420 15.22910892 0.18794459 0.01060771 0.29837189 -Al 5.92880597 9.35000191 16.13881178 0.08353447 -0.05753948 0.59688129 -Al 1.29535526 0.99892838 17.04851464 0.39604290 0.41750185 -0.16425315 -Al 2.08032462 17.34906937 12.50000004 -0.59814817 -0.18912394 0.26396130 -Al 3.04244497 9.70200708 13.40970290 -0.86060244 0.14498783 -0.24683726 -Al 1.56377471 -1.13450450 13.57586231 -0.08353447 0.05753948 -0.59688129 -Al 2.52589506 13.80761521 14.48556517 -0.18794459 -0.01060771 -0.29837189 -Al 3.48801536 6.16055261 15.39526833 0.16111062 -0.01462457 0.59409353 -Al 4.45013571 -1.48650968 16.30497119 0.86060244 -0.14498783 0.24683726 -Al 5.41225606 13.45561003 17.21467405 0.59814817 0.18912394 -0.26396130 -Al 0.60165436 6.51255779 12.66615945 -0.39604290 -0.41750185 0.16425315 -Al 1.20677976 1.70293906 14.31940576 0.15246686 0.05407755 -0.59409353 -Al 2.16890012 16.64505870 15.22910892 -0.18471479 -0.03627871 0.29837189 -Al 3.13102047 8.99799641 16.13881178 -0.06667796 -0.07643857 0.59688129 -Al 4.09314076 1.35093388 17.04851464 -0.48711935 0.30638612 -0.16425315 -Al 4.87811012 17.70107487 12.50000004 0.62635429 -0.03506224 0.26396130 -Al 5.84023047 10.05401258 13.40970290 0.79786608 0.35364931 -0.24683726 -Al 4.36156021 -0.78249900 13.57586231 0.06667796 0.07643857 -0.59688129 -Al 5.32368056 14.15962071 14.48556517 0.18471479 0.03627871 -0.29837189 -Al 0.69022986 5.80854711 15.39526833 -0.15246686 -0.05407755 0.59409353 -Al 1.65235021 -1.83851518 16.30497119 -0.79786608 -0.35364931 0.24683726 -Al 2.61447056 13.10360453 17.21467405 -0.62635429 0.03506224 -0.26396130 -Al 3.39943986 6.86456329 12.66615945 0.48711935 -0.30638612 0.16425315 -Ni 5.60853731 0.60094935 15.34906617 0.02047248 -0.16271805 0.24383446 -Ni 0.97508666 14.83905806 16.25876903 0.04383091 -0.34837409 0.50546558 -Ni 1.93720696 7.19199546 17.16847219 0.03814397 -0.30317326 -0.65374751 -Ni 2.72217631 0.95295453 12.61995729 0.02516757 -0.20003540 0.57612036 -Ni 3.68429666 15.89507424 13.52966015 0.02310227 -0.18362001 0.15627589 -Ni 4.64641696 8.24801164 14.43936331 0.00212734 -0.01690816 -1.07742673 -Ni 5.55537365 1.02350171 12.54620190 -0.03814397 0.30317326 0.65374751 -Ni 0.92192301 15.26161034 13.45590506 -0.04383091 0.34837409 -0.50546558 -Ni 1.88404336 7.61454805 14.36560792 -0.02047248 0.16271805 -0.24383446 -Ni 2.84616366 -0.03251447 15.27531078 -0.00212734 0.01690816 1.07742673 -Ni 3.80828401 14.90960516 16.18501394 -0.02310227 0.18362001 -0.15627589 -Ni 4.77040436 7.26254287 17.09471680 -0.02516757 0.20003540 -0.57612036 -Zr 0.55602016 -4.41932733 17.13159450 0.02864181 -0.22764895 -0.18964087 -Zr 1.34098951 11.93081373 12.58307959 -0.02864181 0.22764895 0.18964087 -Zr 2.30310981 4.28375114 13.49278275 -0.01702548 0.13532091 -0.31474401 -Zr 3.26523016 -3.36331115 14.40248561 -0.04223197 0.33566557 -0.83613033 -Zr 4.22735051 11.57880856 15.31218848 0.04223197 -0.33566557 0.83613033 -Zr 5.18947081 3.93174603 16.22189134 0.01702548 -0.13532091 0.31474401 -48 -Lattice="5.595571 0.704011 0.0 0.0 22.589182 0.0 0.96441449 -7.66530351 29.71467409" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-230.13600014 stress="0.005913270701247271 -0.0001146376295943514 -5.819128102958273e-05 -0.0001146376295943514 0.006810006267943166 0.00046251226012147784 -5.819128102958273e-05 0.00046251226012147784 -0.0005322163729827907" free_energy=-230.13600014 dataset=MAD pbc="T T T" -Al 0.46744466 -3.71531665 14.40248561 -0.02695857 0.21427060 -0.88532977 -Al 1.42956501 11.22680306 15.31218848 0.02695857 -0.21427060 0.88532977 -Al 2.39168531 3.57974053 16.22189134 0.04188066 -0.33287329 0.67460379 -Al 3.35380566 -4.06732183 17.13159450 0.00384463 -0.03055777 0.46531487 -Al 4.13877501 12.28281923 12.58307959 -0.00384463 0.03055777 -0.46531487 -Al 5.10089531 4.63575664 13.49278275 -0.04188066 0.33287329 -0.67460379 -Al 4.00456526 2.05494456 14.31940576 -0.16110940 0.01462333 -0.59409307 -Al 4.96668562 16.99706420 15.22910892 0.18794374 0.01060657 0.29837087 -Al 5.92880597 9.35000191 16.13881178 0.08353573 -0.05754112 0.59688217 -Al 1.29535526 0.99892838 17.04851464 0.39604319 0.41750211 -0.16425171 -Al 2.08032462 17.34906937 12.50000004 -0.59814755 -0.18912430 0.26396137 -Al 3.04244497 9.70200708 13.40970290 -0.86060360 0.14498605 -0.24683835 -Al 1.56377471 -1.13450450 13.57586231 -0.08353573 0.05754112 -0.59688217 -Al 2.52589506 13.80761521 14.48556517 -0.18794374 -0.01060657 -0.29837087 -Al 3.48801536 6.16055261 15.39526833 0.16110940 -0.01462333 0.59409307 -Al 4.45013571 -1.48650968 16.30497119 0.86060360 -0.14498605 0.24683835 -Al 5.41225606 13.45561003 17.21467405 0.59814755 0.18912430 -0.26396137 -Al 0.60165436 6.51255779 12.66615945 -0.39604319 -0.41750211 0.16425171 -Al 1.20677976 1.70293906 14.31940576 0.15246598 0.05407605 -0.59409307 -Al 2.16890012 16.64505870 15.22910892 -0.18471368 -0.03627961 0.29837087 -Al 3.13102047 8.99799641 16.13881178 -0.06667878 -0.07644047 0.59688217 -Al 4.09314076 1.35093388 17.04851464 -0.48711969 0.30638630 -0.16425171 -Al 4.87811012 17.70107487 12.50000004 0.62635378 -0.03506273 0.26396137 -Al 5.84023047 10.05401258 13.40970290 0.79786765 0.35364786 -0.24683835 -Al 4.36156021 -0.78249900 13.57586231 0.06667878 0.07644047 -0.59688217 -Al 5.32368056 14.15962071 14.48556517 0.18471368 0.03627961 -0.29837087 -Al 0.69022986 5.80854711 15.39526833 -0.15246598 -0.05407605 0.59409307 -Al 1.65235021 -1.83851518 16.30497119 -0.79786765 -0.35364786 0.24683835 -Al 2.61447056 13.10360453 17.21467405 -0.62635378 0.03506273 -0.26396137 -Al 3.39943986 6.86456329 12.66615945 0.48711969 -0.30638630 0.16425171 -Ni 5.60853731 0.60094935 15.34906617 0.02047251 -0.16271832 0.24383356 -Ni 0.97508666 14.83905806 16.25876903 0.04383074 -0.34837278 0.50546757 -Ni 1.93720696 7.19199546 17.16847219 0.03814354 -0.30316988 -0.65372419 -Ni 2.72217631 0.95295453 12.61995729 0.02516785 -0.20003757 0.57610947 -Ni 3.68429666 15.89507424 13.52966015 0.02310229 -0.18362018 0.15627459 -Ni 4.64641696 8.24801164 14.43936331 0.00212745 -0.01690904 -1.07743007 -Ni 5.55537365 1.02350171 12.54620190 -0.03814354 0.30316988 0.65372419 -Ni 0.92192301 15.26161034 13.45590506 -0.04383074 0.34837278 -0.50546757 -Ni 1.88404336 7.61454805 14.36560792 -0.02047251 0.16271832 -0.24383356 -Ni 2.84616366 -0.03251447 15.27531078 -0.00212745 0.01690904 1.07743007 -Ni 3.80828401 14.90960516 16.18501394 -0.02310229 0.18362018 -0.15627459 -Ni 4.77040436 7.26254287 17.09471680 -0.02516785 0.20003757 -0.57610947 -Zr 0.55602016 -4.41932733 17.13159450 0.02864155 -0.22764689 -0.18963704 -Zr 1.34098951 11.93081373 12.58307959 -0.02864155 0.22764689 0.18963704 -Zr 2.30310981 4.28375114 13.49278275 -0.01702604 0.13532532 -0.31474758 -Zr 3.26523016 -3.36331115 14.40248561 -0.04223232 0.33566833 -0.83612909 -Zr 4.22735051 11.57880856 15.31218848 0.04223232 -0.33566833 0.83612909 -Zr 5.18947081 3.93174603 16.22189134 0.01702604 -0.13532532 0.31474758 -44 -Lattice="7.925962 -0.711597 0.0 0.0 7.957842 0.0 0.0 0.0 38.06867267" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-195.43748654 stress="-0.001976661841700493 0.0006555567384796533 0.0015418944565340645 0.0006555567384796533 -0.002094374463112875 -0.001686528385772336 0.0015418944565340645 -0.001686528385772336 -0.0035384480377508203" free_energy=-195.43748654 dataset=MAD pbc="T T T" -O 5.90814674 3.46027484 12.50000018 0.62372851 -1.18126407 0.38993077 -O 3.97472411 5.57505783 19.30777980 0.05064668 0.07283936 0.15500056 -O 3.95123789 1.67118717 12.50000018 1.12075747 -0.72685947 0.38993077 -O 2.01781526 3.78597016 19.30777980 -0.07707643 -0.04393043 0.15500056 -O 7.85716116 1.49456741 13.61384044 -0.24168562 -0.15453160 -0.38895675 -O 2.19117404 7.69203968 20.42162006 0.09082578 -0.00327689 0.15693158 -O 5.73478796 -0.44579468 13.61384044 0.17552426 0.22689908 -0.38895675 -O 0.06880084 5.75167759 20.42162006 -0.00485796 -0.09075496 0.15693158 -O 1.94617717 3.67127754 25.10515708 0.34334067 -0.06656984 0.18971529 -O 3.83059881 1.61009197 18.29737746 0.01600389 -0.08730901 0.14221014 -O 4.09536319 5.63615303 25.10515708 0.03560134 -0.34791796 0.18971529 -O 5.97978483 3.57496746 18.29737746 0.08552816 -0.02374702 0.14221014 -O 6.42122469 0.93428880 24.86996273 0.30459988 -0.33317218 -0.47732343 -O 1.50473731 6.31195620 18.06218273 -0.03733281 0.04083473 0.08511607 -O 5.37733190 2.07610160 14.95962550 -0.00804384 0.00879837 0.72014410 -O 2.54863010 5.17014340 21.76740550 0.03976659 -0.04349680 0.08179622 -O 4.39595728 3.14953185 23.71448220 0.19062315 -0.20850412 0.10778641 -O 3.53000472 4.09671315 16.90670258 -0.00035157 0.00038455 0.26403559 -O 3.43515021 4.20046526 13.82866158 -0.26745017 0.29253773 0.19864079 -O 4.49081179 3.04577974 20.63644158 0.00322643 -0.00352908 0.19466772 -Sb 5.91946073 1.48311952 13.13548967 -1.51067769 1.65238340 0.81373024 -Sb 2.00650127 5.76312548 19.94326929 -0.04694232 0.05134564 -0.18802907 -Sb 3.89582718 3.69657554 25.56867249 -0.82030600 0.89725296 -0.43492288 -Sb 4.03013482 3.54966946 18.76089287 -0.03638307 0.03979590 -0.33522786 -Tl 1.13362585 1.34321961 25.24673866 -0.56400503 0.30369253 0.12749139 -Tl 1.43920839 1.00897267 18.43895904 -0.22235396 0.09666411 -0.17419363 -Tl 6.48675361 6.23727233 25.24673866 -0.25204209 0.58890206 0.12749139 -Tl 6.79233615 5.90302539 18.43895904 -0.07639378 0.23010699 -0.17419363 -Tl 5.54877958 4.47726841 15.17626785 -0.00924018 -0.07694267 -0.71273449 -Tl 4.95550856 5.12618987 21.98404785 0.14686350 0.17891831 0.01123117 -Tl 2.97045344 2.12005513 15.17626785 0.07746070 0.00232288 -0.71273449 -Tl 2.37718242 2.76897659 21.98404785 -0.19133421 -0.13027613 0.01123117 -Tl 6.90053583 3.06196088 23.76123015 0.20593259 -0.69323821 0.34154823 -Tl 3.66674611 6.59908904 16.95345015 0.09759186 0.15804070 -0.27278870 -Tl 4.25921589 0.64715596 23.76123015 0.67204635 -0.26709757 0.34154823 -Tl 1.02542617 4.18428412 16.95345015 -0.16613432 -0.08306877 -0.27278870 -Tl 0.77660153 4.53464541 13.52310871 -0.23828456 -0.52123889 -0.39663656 -Tl 4.58592349 0.36799851 20.33088871 0.09754202 -0.03299517 0.04425264 -Tl 3.34003851 6.87824649 13.52310871 0.54045835 0.19072036 -0.39663656 -Tl 7.14936047 2.71159959 20.33088871 0.02414070 -0.10010172 0.04425264 -Tl 7.82372050 -0.59976489 15.01571436 -0.10568048 0.11559360 -0.55708154 -Tl 0.10224150 7.84600989 21.82349436 -0.12610879 0.13793814 0.04057726 -Tl 6.07768354 1.31005506 17.13464561 0.09296037 -0.10168031 -0.26473123 -Tl 1.84827846 5.93618994 23.94242523 -0.03248435 0.03553148 0.52481832 -36 -Lattice="5.221037 -2.019629 0.0 0.0 9.113925 0.0 -1.53142766 6.08733802 36.63053447" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-119.31164781 stress="-0.011254050406126112 0.0005951642082530631 -2.6749585185308933e-05 0.0005951642082530631 -0.011003478437475402 0.00017564464263589388 -2.6749585185308933e-05 0.00017564464263589388 -0.017554900255601084" free_energy=-119.31164781 dataset=MAD pbc="T T T" -Au 1.31814064 11.37420883 23.71736043 0.06562328 -0.04942731 0.37388151 -Au -0.04703006 10.55611919 14.74347217 -0.05198012 0.08974447 -0.11766864 -Au 3.24607379 9.95534951 19.23041630 0.00031045 0.04667855 -0.03754277 -Au 3.52745505 4.27991249 12.49999992 -0.07320432 0.03757416 -0.19760238 -Au 1.59952190 5.69877181 16.98694405 0.03389981 0.01662973 0.03140334 -Au -0.32841130 7.11763115 21.47388819 0.06161334 0.03390611 -0.19585482 -Au 1.41019488 9.51748234 21.51549608 0.05223067 -0.02059793 -0.26301736 -Au 0.04502418 8.69939270 12.54160781 0.00037982 0.08641760 -0.22365848 -Au 3.33812803 8.09862302 17.02855195 0.02013255 0.00732020 -0.07750662 -Au 3.05674677 4.66013504 23.75896833 -0.01961738 0.08106063 0.35865192 -Au 1.69157612 3.84204538 14.78508006 0.00178186 0.02628934 -0.07400666 -Au -0.23635708 5.26090472 19.27202419 0.03822840 0.06952441 -0.07279085 -Au -0.38992830 9.05330081 23.71736043 -0.04975412 -0.06599384 0.47855107 -Au 3.46593805 6.21558215 14.74347217 -0.04464126 0.05063835 -0.07379589 -Au 1.53800490 7.63444147 19.23041630 -0.02633724 -0.01456539 0.00396605 -Au 1.81938616 1.95900445 12.49999992 0.03350202 -0.12440917 -0.14912064 -Au -0.10854704 3.37786379 16.98694405 -0.04208488 -0.06566126 0.05543262 -Au 3.18455681 2.77709411 21.47388819 0.04674863 -0.05634230 -0.03891004 -Au 0.86470060 4.45058301 21.88706230 -0.10007487 -0.03401530 0.10626516 -Au -0.50047010 3.63249337 12.91317404 -0.16097295 -0.06967870 -0.61995077 -Au 2.79263375 3.03172369 17.40011817 -0.07060355 0.03979721 -0.10884119 -Au 2.51125250 8.70716071 24.13053455 -0.15589288 0.05550688 0.31783252 -Au 1.14608185 7.88907105 15.15664628 -0.06366655 -0.10981328 0.12178898 -Au -0.78185136 9.30793039 19.64359042 -0.06939693 0.06950189 0.06789267 -Au 4.26872266 9.23653831 21.83627699 0.05711113 0.00284110 0.11563950 -Au 2.90355197 8.41844861 12.86238836 0.20465922 0.01221555 -0.56215587 -Au 0.97561881 9.83730799 17.34933286 0.02217313 -0.06780771 -0.04789567 -Au 0.69423757 6.39881995 24.07974888 0.09753948 0.04818658 0.41095860 -Au 4.55010392 3.56110129 15.10586061 0.18236266 -0.00148986 0.22864738 -Au 2.62217072 4.97996063 19.59280474 0.05100267 -0.12980190 0.15927268 -Sn -0.72639222 7.44433034 17.37472551 -0.03046248 0.02377691 -0.02018210 -Sn 2.56671163 6.84356066 21.86166965 0.04071074 -0.00788656 0.39404513 -Sn 1.20154093 6.02547102 12.88778138 -0.02721927 0.09079225 -0.96906670 -Sn 0.92015969 2.58698298 19.61819740 0.03219675 -0.01807812 0.01184388 -Sn -1.00777346 4.00584230 24.10514153 -0.04960999 -0.02762434 0.73038191 -Sn 2.84809289 1.16812364 15.13125327 -0.00668783 -0.02520894 -0.11688747 -48 -Lattice="5.694133 2.402105 0.0 0.0 15.899915 0.0 -1.03428426 2.45174877 39.1715534" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-77.5240353 stress="-0.0003481882226701383 7.100392586130539e-05 -4.735800598695143e-05 7.100392586130539e-05 -0.00048654799968979805 0.00011226105640599797 -4.735800598695143e-05 0.00011226105640599797 -4.071548614123929e-05" free_energy=-77.5240353 dataset=MAD pbc="T T T" -Ca 4.53217175 13.10646562 19.36354081 0.00646002 -0.01531333 -0.01766071 -Ca 0.16509175 15.50856999 23.01754714 -0.00613129 0.01453408 0.10047049 -Ca 1.49214475 4.41286436 26.67155347 -0.00173854 0.00412115 -0.17782905 -Ca 3.20511876 8.30225622 15.70953409 0.00802812 -0.01903048 -0.07655008 -Ca 3.53358991 15.47358055 16.61397118 0.01369198 -0.03245653 -0.12337732 -Ca 4.86064291 4.37787492 20.26797751 -0.00530137 0.01256677 0.00081456 -Ca 0.49356291 6.77997929 23.92198383 0.00142651 -0.00338152 -0.04928141 -Ca 2.20653690 10.66937117 12.95996485 0.08220056 -0.19485450 0.16400771 -Ca -0.14861889 16.25221347 16.92753633 -0.01925657 0.04564723 -0.12713460 -Ca 1.17843411 5.15650784 20.58154266 -0.00810623 0.01921564 0.00134138 -Ca 2.50548711 9.96071722 24.23554899 -0.01577272 0.03738886 0.10999827 -Ca 4.21846111 13.85010910 13.27353000 -0.07687708 0.18223535 0.23845973 -Ca 4.54693225 5.12151843 14.17796709 0.01089627 -0.02582937 -0.08155792 -Ca 0.17985225 7.52362280 17.83197342 0.00162594 -0.00385425 -0.00607899 -Ca 1.50690526 12.32783217 21.48597975 0.00864218 -0.02048607 0.06133351 -Ca 2.83395826 17.13204154 25.13998607 0.02989321 -0.07086116 0.05675603 -Mg 1.55051484 16.24999596 13.73349492 -0.07731012 -0.08693110 0.03882404 -Mg 2.87756784 5.15429033 17.38750124 0.03387659 0.01371980 -0.00926112 -Mg 4.20462084 9.95849970 21.04150757 0.01279852 -0.00285571 0.02772461 -Mg -0.16245915 12.36060407 24.69551390 0.02992533 0.04949420 0.04017417 -Mg 4.36136723 17.43577131 13.73349492 0.11621476 -0.00529144 0.03882404 -Mg -0.00571277 3.93796068 17.38750124 -0.03346743 -0.01468969 -0.00926112 -Mg 1.32134023 8.74217005 21.04150757 -0.00688601 -0.01115975 0.02772461 -Mg 2.64839323 13.54637942 24.69551390 -0.05633336 0.01310544 0.04017417 -Mg 1.83445617 15.47579806 19.80801259 -0.00340690 -0.02254711 0.00647420 -Mg 3.16150916 4.38009246 23.46201931 -0.05143653 -0.02124730 0.04295069 -Mg 4.87448317 8.26948432 12.49999993 -0.02909399 0.11459711 0.09122325 -Mg 0.50740317 10.67158869 16.15400626 -0.01313663 -0.00999742 -0.06611785 -Mg 4.71773679 16.69212771 19.80801259 0.01852680 -0.01329424 0.00647420 -Mg 0.35065678 3.19431711 23.46201931 0.05111313 0.02201391 0.04295069 -Mg 2.06363079 7.08370897 12.49999993 -0.06177669 0.10080972 0.09122325 -Mg 3.39068379 11.88791834 16.15400626 0.01632798 0.00243241 -0.06611785 -Mg 2.20560145 2.72163127 15.53725877 0.00985416 -0.02335906 -0.01432613 -Mg 3.53265444 7.52584067 19.19126549 -0.00112549 0.00266795 -0.01956007 -Mg 4.85970744 12.33005004 22.84527182 0.02718761 -0.06444759 -0.02279433 -Mg 0.49262744 14.73215441 26.49927815 -0.06033571 0.14302439 -0.16824336 -Mg 1.17936956 13.10424775 18.00424873 -0.00602454 0.01428104 -0.00366050 -Mg 2.50642256 17.90845712 21.65825506 0.00089936 -0.00213191 0.06239046 -Mg 3.83347556 6.81275149 25.31226139 -0.06165685 0.14615614 0.14832667 -Mg -0.14768344 8.30003838 14.35024241 -0.02270291 0.05381671 -0.22218646 -Mg 1.02895901 13.46079232 14.94375059 0.03484769 -0.08260566 -0.25447231 -Mg 2.35601201 2.36508670 18.59775692 -0.00231381 0.00548484 -0.01069028 -Mg 3.68306501 7.16929607 22.25176325 -0.00431521 0.01022910 0.02794591 -Mg -0.68401499 9.57140044 25.90576957 0.08653312 -0.20512475 -0.10032441 -Mg -0.68401499 1.62144294 25.90576957 0.03279389 -0.07773716 0.14442038 -Mg 1.02895901 5.51083482 14.94375059 0.00029187 -0.00069188 -0.02542303 -Mg 2.35601201 10.31504420 18.59775692 0.00087213 -0.00206735 0.01652594 -Mg 3.68306501 15.11925357 22.25176325 -0.01042175 0.02470451 0.02437590 -48 -Lattice="5.595571 0.704011 0.0 0.0 22.589182 0.0 0.96441449 -7.66530351 29.71467409" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-230.13599948 stress="0.005913404656516132 -0.00011463644370761749 -5.819072553527053e-05 -0.00011463644370761749 0.006810130973295501 0.0004625078660990533 -5.819072553527053e-05 0.0004625078660990533 -0.000532046073406291" free_energy=-230.13599948 dataset=MAD pbc="T T T" -Al 0.46744466 -3.71531665 14.40248561 -0.02695850 0.21427001 -0.88532781 -Al 1.42956501 11.22680306 15.31218848 0.02695850 -0.21427001 0.88532781 -Al 2.39168531 3.57974053 16.22189134 0.04188049 -0.33287193 0.67460385 -Al 3.35380566 -4.06732183 17.13159450 0.00384466 -0.03055797 0.46531603 -Al 4.13877501 12.28281923 12.58307959 -0.00384466 0.03055797 -0.46531603 -Al 5.10089531 4.63575664 13.49278275 -0.04188049 0.33287193 -0.67460385 -Al 4.00456526 2.05494456 14.31940576 -0.16111062 0.01462457 -0.59409353 -Al 4.96668562 16.99706420 15.22910892 0.18794459 0.01060771 0.29837189 -Al 5.92880597 9.35000191 16.13881178 0.08353447 -0.05753948 0.59688129 -Al 1.29535526 0.99892838 17.04851464 0.39604290 0.41750185 -0.16425315 -Al 2.08032462 17.34906937 12.50000004 -0.59814817 -0.18912394 0.26396130 -Al 3.04244497 9.70200708 13.40970290 -0.86060244 0.14498783 -0.24683726 -Al 1.56377471 -1.13450450 13.57586231 -0.08353447 0.05753948 -0.59688129 -Al 2.52589506 13.80761521 14.48556517 -0.18794459 -0.01060771 -0.29837189 -Al 3.48801536 6.16055261 15.39526833 0.16111062 -0.01462457 0.59409353 -Al 4.45013571 -1.48650968 16.30497119 0.86060244 -0.14498783 0.24683726 -Al 5.41225606 13.45561003 17.21467405 0.59814817 0.18912394 -0.26396130 -Al 0.60165436 6.51255779 12.66615945 -0.39604290 -0.41750185 0.16425315 -Al 1.20677976 1.70293906 14.31940576 0.15246686 0.05407755 -0.59409353 -Al 2.16890012 16.64505870 15.22910892 -0.18471479 -0.03627871 0.29837189 -Al 3.13102047 8.99799641 16.13881178 -0.06667796 -0.07643857 0.59688129 -Al 4.09314076 1.35093388 17.04851464 -0.48711935 0.30638612 -0.16425315 -Al 4.87811012 17.70107487 12.50000004 0.62635429 -0.03506224 0.26396130 -Al 5.84023047 10.05401258 13.40970290 0.79786608 0.35364931 -0.24683726 -Al 4.36156021 -0.78249900 13.57586231 0.06667796 0.07643857 -0.59688129 -Al 5.32368056 14.15962071 14.48556517 0.18471479 0.03627871 -0.29837189 -Al 0.69022986 5.80854711 15.39526833 -0.15246686 -0.05407755 0.59409353 -Al 1.65235021 -1.83851518 16.30497119 -0.79786608 -0.35364931 0.24683726 -Al 2.61447056 13.10360453 17.21467405 -0.62635429 0.03506224 -0.26396130 -Al 3.39943986 6.86456329 12.66615945 0.48711935 -0.30638612 0.16425315 -Ni 5.60853731 0.60094935 15.34906617 0.02047248 -0.16271805 0.24383446 -Ni 0.97508666 14.83905806 16.25876903 0.04383091 -0.34837409 0.50546558 -Ni 1.93720696 7.19199546 17.16847219 0.03814397 -0.30317326 -0.65374751 -Ni 2.72217631 0.95295453 12.61995729 0.02516757 -0.20003540 0.57612036 -Ni 3.68429666 15.89507424 13.52966015 0.02310227 -0.18362001 0.15627589 -Ni 4.64641696 8.24801164 14.43936331 0.00212734 -0.01690816 -1.07742673 -Ni 5.55537365 1.02350171 12.54620190 -0.03814397 0.30317326 0.65374751 -Ni 0.92192301 15.26161034 13.45590506 -0.04383091 0.34837409 -0.50546558 -Ni 1.88404336 7.61454805 14.36560792 -0.02047248 0.16271805 -0.24383446 -Ni 2.84616366 -0.03251447 15.27531078 -0.00212734 0.01690816 1.07742673 -Ni 3.80828401 14.90960516 16.18501394 -0.02310227 0.18362001 -0.15627589 -Ni 4.77040436 7.26254287 17.09471680 -0.02516757 0.20003540 -0.57612036 -Zr 0.55602016 -4.41932733 17.13159450 0.02864181 -0.22764895 -0.18964087 -Zr 1.34098951 11.93081373 12.58307959 -0.02864181 0.22764895 0.18964087 -Zr 2.30310981 4.28375114 13.49278275 -0.01702548 0.13532091 -0.31474401 -Zr 3.26523016 -3.36331115 14.40248561 -0.04223197 0.33566557 -0.83613033 -Zr 4.22735051 11.57880856 15.31218848 0.04223197 -0.33566557 0.83613033 -Zr 5.18947081 3.93174603 16.22189134 0.01702548 -0.13532091 0.31474401 -48 -Lattice="5.595571 0.704011 0.0 0.0 22.589182 0.0 0.96441449 -7.66530351 29.71467409" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-230.13600014 stress="0.005913270701247271 -0.0001146376295943514 -5.819128102958273e-05 -0.0001146376295943514 0.006810006267943166 0.00046251226012147784 -5.819128102958273e-05 0.00046251226012147784 -0.0005322163729827907" free_energy=-230.13600014 dataset=MAD pbc="T T T" -Al 0.46744466 -3.71531665 14.40248561 -0.02695857 0.21427060 -0.88532977 -Al 1.42956501 11.22680306 15.31218848 0.02695857 -0.21427060 0.88532977 -Al 2.39168531 3.57974053 16.22189134 0.04188066 -0.33287329 0.67460379 -Al 3.35380566 -4.06732183 17.13159450 0.00384463 -0.03055777 0.46531487 -Al 4.13877501 12.28281923 12.58307959 -0.00384463 0.03055777 -0.46531487 -Al 5.10089531 4.63575664 13.49278275 -0.04188066 0.33287329 -0.67460379 -Al 4.00456526 2.05494456 14.31940576 -0.16110940 0.01462333 -0.59409307 -Al 4.96668562 16.99706420 15.22910892 0.18794374 0.01060657 0.29837087 -Al 5.92880597 9.35000191 16.13881178 0.08353573 -0.05754112 0.59688217 -Al 1.29535526 0.99892838 17.04851464 0.39604319 0.41750211 -0.16425171 -Al 2.08032462 17.34906937 12.50000004 -0.59814755 -0.18912430 0.26396137 -Al 3.04244497 9.70200708 13.40970290 -0.86060360 0.14498605 -0.24683835 -Al 1.56377471 -1.13450450 13.57586231 -0.08353573 0.05754112 -0.59688217 -Al 2.52589506 13.80761521 14.48556517 -0.18794374 -0.01060657 -0.29837087 -Al 3.48801536 6.16055261 15.39526833 0.16110940 -0.01462333 0.59409307 -Al 4.45013571 -1.48650968 16.30497119 0.86060360 -0.14498605 0.24683835 -Al 5.41225606 13.45561003 17.21467405 0.59814755 0.18912430 -0.26396137 -Al 0.60165436 6.51255779 12.66615945 -0.39604319 -0.41750211 0.16425171 -Al 1.20677976 1.70293906 14.31940576 0.15246598 0.05407605 -0.59409307 -Al 2.16890012 16.64505870 15.22910892 -0.18471368 -0.03627961 0.29837087 -Al 3.13102047 8.99799641 16.13881178 -0.06667878 -0.07644047 0.59688217 -Al 4.09314076 1.35093388 17.04851464 -0.48711969 0.30638630 -0.16425171 -Al 4.87811012 17.70107487 12.50000004 0.62635378 -0.03506273 0.26396137 -Al 5.84023047 10.05401258 13.40970290 0.79786765 0.35364786 -0.24683835 -Al 4.36156021 -0.78249900 13.57586231 0.06667878 0.07644047 -0.59688217 -Al 5.32368056 14.15962071 14.48556517 0.18471368 0.03627961 -0.29837087 -Al 0.69022986 5.80854711 15.39526833 -0.15246598 -0.05407605 0.59409307 -Al 1.65235021 -1.83851518 16.30497119 -0.79786765 -0.35364786 0.24683835 -Al 2.61447056 13.10360453 17.21467405 -0.62635378 0.03506273 -0.26396137 -Al 3.39943986 6.86456329 12.66615945 0.48711969 -0.30638630 0.16425171 -Ni 5.60853731 0.60094935 15.34906617 0.02047251 -0.16271832 0.24383356 -Ni 0.97508666 14.83905806 16.25876903 0.04383074 -0.34837278 0.50546757 -Ni 1.93720696 7.19199546 17.16847219 0.03814354 -0.30316988 -0.65372419 -Ni 2.72217631 0.95295453 12.61995729 0.02516785 -0.20003757 0.57610947 -Ni 3.68429666 15.89507424 13.52966015 0.02310229 -0.18362018 0.15627459 -Ni 4.64641696 8.24801164 14.43936331 0.00212745 -0.01690904 -1.07743007 -Ni 5.55537365 1.02350171 12.54620190 -0.03814354 0.30316988 0.65372419 -Ni 0.92192301 15.26161034 13.45590506 -0.04383074 0.34837278 -0.50546757 -Ni 1.88404336 7.61454805 14.36560792 -0.02047251 0.16271832 -0.24383356 -Ni 2.84616366 -0.03251447 15.27531078 -0.00212745 0.01690904 1.07743007 -Ni 3.80828401 14.90960516 16.18501394 -0.02310229 0.18362018 -0.15627459 -Ni 4.77040436 7.26254287 17.09471680 -0.02516785 0.20003757 -0.57610947 -Zr 0.55602016 -4.41932733 17.13159450 0.02864155 -0.22764689 -0.18963704 -Zr 1.34098951 11.93081373 12.58307959 -0.02864155 0.22764689 0.18963704 -Zr 2.30310981 4.28375114 13.49278275 -0.01702604 0.13532532 -0.31474758 -Zr 3.26523016 -3.36331115 14.40248561 -0.04223232 0.33566833 -0.83612909 -Zr 4.22735051 11.57880856 15.31218848 0.04223232 -0.33566833 0.83612909 -Zr 5.18947081 3.93174603 16.22189134 0.01702604 -0.13532532 0.31474758 -58 -Lattice="7.978534 0.0 0.0 0.0 7.978534 0.0 0.0 0.0 35.73150637" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-323.28756775 stress="0.002087094391834481 -0.0 -0.0 -0.0 0.002087094391834481 -0.0 -0.0 -0.0 -0.00030040196177602346" free_energy=-323.28756775 dataset=MAD pbc="T T T" -Be 6.76346909 3.98926700 19.86003718 -0.24180703 0.00000000 0.21933907 -Be 2.77420209 0.00000000 14.21836141 -0.10555115 0.00000000 -0.33412093 -Be 2.77420209 0.00000000 18.14167581 -0.05038546 -0.00000000 0.08112882 -Be 6.76346909 3.98926700 12.50000004 0.12437863 0.00000000 0.63182340 -Be 3.98926700 6.76346909 19.86003718 0.00000000 -0.24180703 0.21933907 -Be 0.00000000 2.77420209 14.21836141 0.00000000 -0.10555115 -0.33412093 -Be 0.00000000 2.77420209 18.14167581 0.00000000 -0.05038546 0.08112882 -Be 3.98926700 6.76346909 12.50000004 0.00000000 0.12437863 0.63182340 -Be 3.98926700 1.21506491 19.86003718 0.00000000 0.24180703 0.21933907 -Be 0.00000000 5.20433191 14.21836141 0.00000000 0.10555115 -0.33412093 -Be 0.00000000 5.20433191 18.14167581 0.00000000 0.05038546 0.08112882 -Be 3.98926700 1.21506491 12.50000004 0.00000000 -0.12437863 0.63182340 -Be 1.21506491 3.98926700 19.86003718 0.24180703 -0.00000000 0.21933907 -Be 5.20433191 0.00000000 14.21836141 0.10555115 -0.00000000 -0.33412093 -Be 5.20433191 0.00000000 18.14167581 0.05038546 -0.00000000 0.08112882 -Be 1.21506491 3.98926700 12.50000004 -0.12437863 -0.00000000 0.63182340 -Be 1.99463350 5.98390050 19.00085631 0.00267344 -0.00267344 0.08307643 -Be 5.98390050 1.99463350 13.35918055 -0.09863106 0.09863106 0.04033971 -Be 5.98390050 1.99463350 19.00085631 -0.00267344 0.00267344 0.08307643 -Be 1.99463350 5.98390050 13.35918055 0.09863106 -0.09863106 0.04033971 -Be 1.99463350 1.99463350 19.00085631 0.00267344 0.00267344 0.08307643 -Be 5.98390050 5.98390050 13.35918055 -0.09863106 -0.09863106 0.04033971 -Be 5.98390050 5.98390050 19.00085631 -0.00267344 -0.00267344 0.08307643 -Be 1.99463350 1.99463350 13.35918055 0.09863106 0.09863106 0.04033971 -Be 0.00000000 3.98926700 16.18001861 0.00000000 -0.00000000 -0.14253825 -Be 3.98926700 0.00000000 21.82169438 0.00000000 0.00000000 0.26782107 -Be 3.98926700 0.00000000 16.18001861 0.00000000 -0.00000000 -0.14253825 -Be 0.00000000 3.98926700 21.82169438 0.00000000 -0.00000000 0.26782107 -Be 3.98926700 3.98926700 16.18001861 0.00000000 -0.00000000 -0.00595111 -Be 0.00000000 0.00000000 21.82169438 0.00000000 -0.00000000 0.70763690 -Hf 1.58474701 1.58474701 16.18001861 -0.15899778 -0.15899778 -0.51507911 -Hf 5.57401401 5.57401401 21.82169438 0.55906554 0.55906554 -0.14341487 -Hf 1.58474701 6.39378699 16.18001861 -0.15899778 0.15899778 -0.51507911 -Hf 5.57401401 2.40451999 21.82169438 0.55906554 -0.55906554 -0.14341487 -Hf 3.98926700 3.98926700 19.58052354 0.00000000 0.00000000 0.31229506 -Hf 0.00000000 0.00000000 13.93884777 0.00000000 -0.00000000 -0.12193749 -Hf 0.00000000 0.00000000 18.42118945 0.00000000 -0.00000000 0.12847084 -Hf 3.98926700 3.98926700 12.77951368 0.00000000 -0.00000000 -0.02428200 -Hf 6.39378699 1.58474701 16.18001861 0.15899778 -0.15899778 -0.51507911 -Hf 2.40451999 5.57401401 21.82169438 -0.55906554 0.55906554 -0.14341487 -Hf 6.39378699 6.39378699 16.18001861 0.15899778 0.15899778 -0.51507911 -Hf 2.40451999 2.40451999 21.82169438 -0.55906554 -0.55906554 -0.14341487 -Pd 1.99549175 3.98926700 17.58983056 -0.29129736 -0.00000000 0.03546393 -Pd 5.98475875 0.00000000 23.23150633 -0.34374071 -0.00000000 -0.20792420 -Pd 5.98475875 0.00000000 20.41188242 -0.12954815 0.00000000 0.11621148 -Pd 1.99549175 3.98926700 14.77020666 0.12253963 -0.00000000 -0.31854319 -Pd 3.98926700 1.99549175 17.58983056 0.00000000 -0.29129736 0.03546393 -Pd 0.00000000 5.98475875 23.23150633 0.00000000 -0.34374071 -0.20792420 -Pd 0.00000000 5.98475875 20.41188242 0.00000000 -0.12954815 0.11621148 -Pd 3.98926700 1.99549175 14.77020666 0.00000000 0.12253963 -0.31854319 -Pd 3.98926700 5.98304225 17.58983056 0.00000000 0.29129736 0.03546393 -Pd 0.00000000 1.99377525 23.23150633 0.00000000 0.34374071 -0.20792420 -Pd 0.00000000 1.99377525 20.41188242 0.00000000 0.12954815 0.11621148 -Pd 3.98926700 5.98304225 14.77020666 0.00000000 -0.12253963 -0.31854319 -Pd 5.98304225 3.98926700 17.58983056 0.29129736 -0.00000000 0.03546393 -Pd 1.99377525 0.00000000 23.23150633 0.34374071 0.00000000 -0.20792420 -Pd 1.99377525 0.00000000 20.41188242 0.12954815 -0.00000000 0.11621148 -Pd 5.98304225 3.98926700 14.77020666 -0.12253963 0.00000000 -0.31854319 -24 -Lattice="3.968127 0.0 0.0 0.0 8.530671 0.0 0.0 -11.15387753 35.92981773" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-169.10214114 stress="-0.0036927136579023535 -0.0 -0.0 -0.0 -0.0037476487498624726 0.0009426299200682982 -0.0 0.0009426299200682982 -0.004089281153490166" free_energy=-169.10214114 dataset=MAD pbc="T T T" -Cl 0.00000000 -0.00981630 13.31935302 0.00000000 0.19591926 -0.94869276 -Cl 0.00000000 1.19922674 16.29461140 -0.00000000 0.26426383 -0.12113454 -Cl 0.00000000 2.40826978 19.26986978 0.00000000 0.17940208 -0.14368246 -Cl 0.00000000 -4.91335830 22.24512853 0.00000000 -0.45756360 0.14601869 -Cl 1.98406350 3.35648564 13.68468920 0.00000000 0.45756360 -0.14601869 -Cl 1.98406350 -3.96514243 16.65994795 -0.00000000 -0.17940208 0.14368246 -Cl 1.98406350 -2.75609939 19.63520633 0.00000000 -0.26426383 0.12113454 -Cl 1.98406350 -1.54705636 22.61046471 -0.00000000 -0.19591926 0.94869276 -O 0.00000000 0.77459281 23.40031241 0.00000000 -0.04956187 0.77794699 -O 0.00000000 -2.85253619 14.47453690 -0.00000000 0.21897219 -0.16324469 -O 0.00000000 -1.64349316 17.44979528 -0.00000000 -0.10112717 -0.00582418 -O 0.00000000 -0.43445012 20.42505367 -0.00000000 0.00272983 0.06687193 -O 1.98406350 -1.12242254 15.50476406 0.00000000 -0.00272983 -0.06687193 -O 1.98406350 0.08662050 18.48002245 0.00000000 0.10112717 0.00582418 -O 1.98406350 1.29566354 21.45528083 0.00000000 -0.21897219 0.16324469 -O 1.98406350 -2.33146546 12.52950532 -0.00000000 0.04956187 -0.77794699 -Ti 1.98406350 0.70198470 23.42981761 0.00000000 -0.24341790 -1.87979316 -Ti 1.98406350 -2.92514430 14.50404211 -0.00000000 -1.48219244 -0.94412936 -Ti 1.98406350 -1.71610138 17.47930085 -0.00000000 -0.27779806 0.26949380 -Ti 1.98406350 -0.50705834 20.45455923 -0.00000000 -0.18271763 -0.08730325 -Ti 0.00000000 -1.04981432 15.47525850 0.00000000 0.18271763 0.08730325 -Ti 0.00000000 0.15922872 18.45051688 0.00000000 0.27779806 -0.26949380 -Ti 0.00000000 1.36827165 21.42577562 0.00000000 1.48219244 0.94412936 -Ti 0.00000000 -2.25885735 12.50000012 -0.00000000 0.24341790 1.87979316 -24 -Lattice="6.903212 0.0 0.0 0.0 6.868339 0.0 0.0 0.0 31.71702038" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-118.51559574 stress="0.006487382811022479 -0.0 0.001155497094368786 -0.0 0.003208706333158847 -0.0 0.001155497094368786 -0.0 0.005288744318194461" free_energy=-118.51559574 dataset=MAD pbc="T T T" -O 1.36022235 2.10723992 13.55057172 -0.59751829 0.41193370 -0.84030480 -O 1.36022235 4.76109908 13.55057172 -0.59751829 -0.41193370 -0.84030480 -O 4.06998752 5.54140942 15.02357358 -0.35430718 -0.45063075 -0.36485260 -O 4.06998752 1.32692958 15.02357358 -0.35430718 0.45063075 -0.36485260 -O 5.54298965 2.10723992 19.21702040 0.33159879 0.15329523 -0.25963022 -O 5.54298965 4.76109908 19.21702040 0.33159879 -0.15329523 -0.25963022 -O 2.83322448 5.54140942 17.74401823 -0.07949707 -0.20450295 -1.06939480 -O 2.83322448 1.32692958 17.74401823 -0.07949707 0.20450295 -1.06939480 -O 1.63785422 0.00000000 15.58079469 0.43001745 0.00000000 -1.47114302 -O 6.10021071 3.43416950 14.74594182 0.49904914 0.00000000 -2.53147340 -O 5.26535778 0.00000000 17.18679744 -0.94520246 0.00000000 -1.28854484 -O 0.80300129 3.43416950 18.02164999 0.64584674 0.00000000 -0.33513029 -O 0.32988911 0.00000000 18.57915623 -0.15334632 0.00000000 -0.02360004 -O 2.19536017 3.43416950 16.05390702 0.86903438 0.00000000 -0.82509577 -O 6.57332289 0.00000000 14.18843589 0.06256455 0.00000000 -0.62481281 -O 4.70785183 3.43416950 16.71368511 -0.27872203 0.00000000 -0.99928262 -Sr 0.00000000 1.71708475 16.38379606 -0.16342626 -0.19199276 1.58144728 -Sr 0.00000000 5.15125425 16.38379606 -0.16342626 0.19199276 1.58144728 -Te 1.52583096 0.00000000 13.36438044 -1.31948997 0.00000000 1.38617517 -Te 3.88379622 3.43416950 14.85796507 -0.96449482 0.00000000 1.80306562 -Te 5.37738104 0.00000000 12.49999998 0.87190959 0.00000000 0.19974929 -Te 3.01941578 3.43416950 17.90962706 -1.95049716 0.00000000 0.91611751 -Te 3.45160600 0.00000000 16.38379606 2.47467405 0.00000000 3.52079465 -Te 0.00000000 3.43416950 12.93219005 1.48495686 0.00000000 2.17865083 -36 -Lattice="3.749963 0.0 0.0 0.0 19.651191 0.0 0.0 -10.88380239 30.74579138" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-211.60470321 stress="0.006095636912441957 -0.0 -0.0 -0.0 0.006823783119829183 0.0007779001976559113 -0.0 0.0007779001976559113 0.002790885593978579" free_energy=-211.60470321 dataset=MAD pbc="T T T" -Ni 0.93749075 4.72801109 14.11231763 0.00000000 0.25941820 -0.54756429 -Ni 0.93749075 13.96537506 15.77402035 -0.00000000 0.11865025 0.24311160 -Ni 2.81247225 4.32091939 15.83814254 -0.00000000 -0.07308733 0.01572632 -Ni 2.81247225 -4.91644468 14.17644013 -0.00000000 -0.33450447 -0.11006398 -Ni 0.93749075 -0.33704903 17.21835432 -0.00000000 0.06046813 0.10140888 -Ni 0.93749075 9.79423199 16.35481942 -0.00000000 -0.51083248 0.39311015 -Ni 2.81247225 9.38597951 12.73210585 -0.00000000 0.21483215 0.54643572 -Ni 2.81247225 -0.74530162 13.59564106 0.00000000 0.56457967 -0.29515120 -Ni 0.93749075 0.63394568 14.89494498 0.00000000 0.00450205 0.03760681 -Ni 0.93749075 11.27550278 12.58992470 -0.00000000 -0.16128668 0.91591406 -Ni 2.81247225 8.41498480 15.05551519 0.00000000 0.06333015 -0.08500037 -Ni 2.81247225 -2.22657241 17.36053578 0.00000000 -0.11928156 -0.08394094 -Ni 0.93749075 -4.07002261 17.88641579 0.00000000 0.09087204 -1.62866036 -Ni 0.93749075 7.31295261 13.48695407 0.00000000 -0.65098477 0.43415676 -Ni 2.81247225 10.93065644 18.24579135 0.00000000 -0.08724690 -1.61294465 -Ni 2.81247225 1.73597777 16.46350640 -0.00000000 0.09638445 0.58595012 -Ni 0.93749075 -4.19023070 12.68995767 0.00000000 0.68140127 -0.15895622 -Ni 0.93749075 3.95017909 17.45046014 0.00000000 0.00925726 1.18566308 -Ni 2.81247225 13.23916108 17.26050281 -0.00000000 -0.15573641 0.42982581 -Ni 2.81247225 5.09875139 12.50000003 0.00000000 0.33107923 0.62752014 -Si 0.93749075 2.88852874 15.47704060 0.00000000 0.00439031 -0.00529324 -Si 0.93749075 13.39418275 13.55593472 0.00000000 0.35836977 -0.48178374 -Si 2.81247225 6.16040174 14.47341957 0.00000000 0.01110627 -1.16248781 -Si 2.81247225 -4.34525226 16.39452545 0.00000000 -0.14568388 1.07409107 -Si 0.93749075 1.74831887 18.03223109 0.00000000 0.09075044 -0.49837523 -Si 0.93749075 11.92720793 17.03420763 0.00000000 0.52013131 1.75059096 -Si 2.81247225 5.11231495 18.09997606 0.00000000 -0.75288535 -0.40330984 -Si 2.81247225 -2.87827745 12.91625254 0.00000000 -0.56512936 -0.64860600 -Si 0.93749075 0.20330481 12.60653942 0.00000000 -0.53504556 0.50112179 -Si 0.93749075 9.50102751 14.09773398 0.00000000 -0.66469047 -0.98721855 -Si 2.81247225 8.84562568 17.34392075 0.00000000 0.63117302 0.02455004 -Si 2.81247225 -0.45209703 15.85272619 0.00000000 0.31628813 0.36063710 -Y 0.93749075 -2.52158901 15.10251351 0.00000000 -0.37607856 -0.04018717 -Y 0.93749075 6.76504397 16.62503557 0.00000000 -0.25370298 0.24344693 -Y 2.81247225 11.57051949 14.84794666 0.00000000 0.31965744 -0.23110489 -Y 2.81247225 2.28388640 13.32542491 0.00000000 0.63953522 -0.49021885 -8 -Lattice="4.87255 0.0 0.0 0.0 4.87255 0.0 0.0 0.0 30.607726" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-43.36663212 stress="-0.0013445514695654209 -0.0 -0.0 -0.0 -0.0034620063343767903 -0.0 -0.0 -0.0 0.0020287906138444136" free_energy=-43.36663212 dataset=MAD pbc="T T T" -C 1.81005000 0.00000000 18.10772598 -0.11774288 0.00000000 -0.28242562 -C 0.00000000 1.81005000 14.36924201 -0.00000000 0.13764007 -0.44121075 -C 0.00000000 3.06250000 14.36924201 0.00000000 -0.13764007 -0.44121075 -C 3.06250000 0.00000000 18.10772598 0.11774288 0.00000000 -0.28242562 -Cu 0.00000000 0.00000000 18.10772598 0.00000000 0.00000000 0.02026328 -Cu 0.00000000 0.00000000 14.36924201 -0.00000000 0.00000000 0.26347641 -K 2.43627500 2.43627500 16.23848399 0.00000000 0.00000000 0.88473043 -K 2.43627500 2.43627500 12.50000002 0.00000000 0.00000000 0.27880263 -40 -Lattice="11.426011 0.0 0.0 0.0 9.842288 0.0 0.0 0.0 29.76407028" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-267.9565791 stress="-0.001564713913219024 -0.0 -0.0 -0.0 0.003929591973983696 -0.0 -0.0 -0.0 -0.0017455635313187565" free_energy=-267.9565791 dataset=MAD pbc="T T T" -Co 2.85650275 6.56152537 16.30264683 0.30582913 0.19321482 -1.23734149 -Co 2.85650275 1.64038137 13.46142345 -0.30582913 0.19321482 1.23734149 -Co 8.56950825 3.28076263 16.30264683 -0.30582913 -0.19321482 -1.23734149 -Co 8.56950825 8.20190663 13.46142345 0.30582913 -0.19321482 1.23734149 -Nb 5.76011380 6.56152537 16.30264683 -0.34809835 0.72540084 0.32866334 -Nb 5.76011380 1.64038137 13.46142345 -0.23053721 -0.05195439 1.13052911 -Nb 11.37890270 6.56152537 16.30264683 0.23053721 -0.05195439 -1.13052911 -Nb 11.37890270 1.64038137 13.46142345 0.34809835 0.72540084 -0.32866334 -Nb 5.66589720 3.28076263 16.30264683 0.34809835 -0.72540084 0.32866334 -Nb 5.66589720 8.20190663 13.46142345 0.23053721 0.05195439 1.13052911 -Nb 0.04710830 3.28076263 16.30264683 -0.23053721 0.05195439 -1.13052911 -Nb 0.04710830 8.20190663 13.46142345 -0.34809835 -0.72540084 -0.32866334 -Nb 0.00000000 4.92114400 13.46142345 0.00000000 -0.00000000 0.36207560 -Nb 0.00000000 0.00000000 16.30264683 0.00000000 -0.00000000 -1.32130203 -Nb 5.71300550 4.92114400 13.46142345 0.00000000 -0.00000000 1.32130203 -Nb 5.71300550 0.00000000 16.30264683 0.00000000 -0.00000000 -0.36207560 -S 1.57215890 4.93787363 15.35529338 0.10304642 0.05976218 0.96024162 -S 1.57215890 0.01672963 12.51406970 0.22174695 0.74186963 -0.82295836 -S 4.14084660 1.63177497 17.26407035 0.34300263 -0.02882600 0.12908332 -S 4.14084660 6.55291897 14.42284667 0.03977802 -0.12952723 -1.06273705 -S 9.85385210 4.90441437 15.35529338 -0.10304642 -0.05976218 0.96024162 -S 9.85385210 9.82555837 12.51406970 -0.22174695 -0.74186963 -0.82295836 -S 7.28516440 6.56964850 14.39387016 0.21137409 0.07109046 -1.18774153 -S 7.28516440 1.64850450 17.23509384 0.21747800 0.86945170 0.78810501 -S 4.14084660 3.27263950 14.39387016 -0.21137409 -0.07109046 -1.18774153 -S 4.14084660 8.19378350 17.23509384 -0.21747800 -0.86945170 0.78810501 -S 1.57215890 1.63177497 15.34122361 -0.03977802 -0.12952723 1.06273705 -S 1.57215890 6.55291897 12.49999993 -0.34300263 -0.02882600 -0.12908332 -S 4.14084660 4.93787363 17.25000058 -0.22174695 0.74186963 0.82295836 -S 4.14084660 0.01672963 14.40877690 -0.10304642 0.05976218 -0.96024162 -S 1.57215890 3.27263950 12.52897644 0.21747800 -0.86945170 -0.78810501 -S 1.57215890 8.19378350 15.37020012 0.21137409 -0.07109046 1.18774153 -S 9.85385210 8.21051303 15.34122361 0.03977802 0.12952723 1.06273705 -S 9.85385210 3.28936903 12.49999993 0.34300263 0.02882600 -0.12908332 -S 7.28516440 4.90441437 17.25000058 0.22174695 -0.74186963 0.82295836 -S 7.28516440 9.82555837 14.40877690 0.10304642 -0.05976218 -0.96024162 -S 7.28516440 8.21051303 17.26407035 -0.34300263 0.02882600 0.12908332 -S 7.28516440 3.28936903 14.42284667 -0.03977802 0.12952723 -1.06273705 -S 9.85385210 6.56964850 12.52897644 -0.21747800 0.86945170 -0.78810501 -S 9.85385210 1.64850450 15.37020012 -0.21137409 0.07109046 1.18774153 -20 -Lattice="9.757575 0.0 0.0 0.0 7.695144 0.0 0.0 0.0 34.13110045" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-118.7339495 stress="-0.0013941805734780073 0.0001684794213669255 -3.730876435467707e-05 0.0001684794213669255 -0.0021748032986901016 2.6508288442502286e-05 -3.730876435467707e-05 2.6508288442502286e-05 -0.002045820003517056" free_energy=-118.7339495 dataset=MAD pbc="T T T" -C 4.55580728 2.37323420 19.70626186 -0.18474432 0.12232291 0.07142685 -C 5.20176772 6.22080620 20.61359382 0.05360202 0.09190172 0.03201386 -C 9.30390894 4.29702020 15.60412067 -0.03908546 0.14081324 0.09029185 -C 0.45366606 0.44944820 14.95816024 0.01470712 0.06495346 0.07483226 -C 8.28640229 1.21809174 12.50000016 0.05251220 0.09452921 -0.32742226 -C 1.47117271 5.06566374 18.06228109 -0.05112090 0.06517281 -0.06927784 -C 2.09764688 3.14187774 21.63110029 -0.30089896 -0.17965840 0.41396016 -C 7.65992812 6.98944974 18.68875505 -0.10954031 0.07169465 0.02529900 -N 8.40588643 6.49630359 17.94627802 0.02775955 -0.03962449 -0.05032932 -N 1.35168857 2.64873159 12.61600290 -0.09838581 -0.07545641 -0.31438078 -N 7.54392528 0.72494559 21.51161618 0.29298646 0.16366405 0.40786178 -N 2.21364972 4.57251759 18.80823916 0.06501805 -0.02623492 0.01878245 -N 0.54115238 7.26253755 15.71055748 0.12923440 -0.05869773 0.03488120 -N 9.21642262 3.41496555 14.85172343 -0.14886289 -0.06297205 0.03027869 -N 5.30820462 1.49117955 19.61877566 0.07558575 -0.07606393 -0.14509990 -N 4.44937038 5.33875155 20.70108002 -0.05876405 -0.02165409 0.14499055 -Zn 0.07475571 5.73526485 16.84371241 0.03902353 -0.07460579 0.01821184 -Zn 9.68281929 1.88769285 13.71856850 0.08933042 -0.05362811 -0.04227228 -Zn 6.44135951 7.65905085 20.08517203 -0.03162317 -0.14050545 -0.14919864 -Zn 3.31621549 3.81147885 20.23468366 0.18326637 -0.00595069 -0.26484945 -46 -Lattice="6.67741 -2.360821 0.0 0.0 7.082463 0.0 0.0 0.0 35.86021962" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-289.50121756 stress="-0.00247587556109719 -0.001173469975526933 -0.0013068685392216655 -0.001173469975526933 -0.0016461070744392178 -0.0009240956276472962 -0.0013068685392216655 -0.0009240956276472962 -0.00439584245492443" free_energy=-289.50121756 dataset=MAD pbc="T T T" -N 5.16788178 1.75415323 12.50000008 1.35370145 -1.06212278 -0.78700329 -N 1.82917678 -0.60666777 18.28280690 0.06781524 -0.10477544 0.06029034 -N 6.06359329 4.28760803 14.05141789 0.23628491 0.16707867 0.56735839 -N 2.72488829 1.92678703 19.83422472 0.06196874 0.04381852 0.09941331 -N 3.37645874 4.28760803 12.50000008 -0.55014512 1.63032292 -0.78700329 -N 0.03775374 1.92678703 18.28280690 -0.07617815 0.09886197 0.06029034 -N 4.23441652 -0.88608529 14.11680936 0.78337431 1.19859637 0.19629222 -N 0.89571152 3.83555671 19.89961619 0.14643259 -0.10549091 -0.21944975 -N 1.54728203 6.19637768 15.66822717 -0.20375125 -0.11980967 0.53726269 -N 4.88598703 1.47473568 21.45103400 0.49463245 1.19436339 -0.52655749 -N 4.23441652 -0.88608529 17.21964499 0.04959484 -0.11847835 0.26569352 -N 0.89571152 3.83555671 23.00245181 1.62686328 -0.59808106 0.77077150 -N 0.57606297 4.28760803 17.21964499 -0.09517084 0.08625124 0.26569352 -N 3.91476797 -0.43403397 23.00245181 -0.02158845 1.73318180 0.77077150 -N 6.35776145 -0.60666770 15.66822717 -0.18087472 -0.15216196 0.53726269 -N 3.01905645 4.11497430 21.45103400 1.29093406 0.06822282 -0.52655749 -N 0.57606297 4.28760803 14.11680936 1.39117223 0.33904028 0.19629222 -N 3.91476797 -0.43403397 19.89961619 -0.05064692 0.17322160 -0.21944975 -N 0.03775374 1.92678703 13.05364745 0.11133073 0.94200865 -0.50513718 -N 3.37645874 4.28760803 18.83645427 -0.15706581 0.14850991 0.12245548 -N 2.72488829 1.92678703 23.06784328 -0.62207967 -0.43987676 1.33222531 -N 6.06359329 4.28760803 17.28503646 0.13455958 0.09514799 0.11180934 -N 1.82917678 -0.60666777 13.05364745 0.92524449 -0.20903926 -0.50513718 -N 5.16788178 1.75415323 18.83645427 0.08766121 -0.19758637 0.12245548 -P 0.00000000 3.54123150 12.77682376 -3.59119262 -1.02114156 1.78541111 -P 3.33870500 -1.18041050 18.55963059 0.00379362 -0.01898382 -0.04770062 -P 5.84273375 -1.18041050 14.22252529 1.11042552 0.25330310 -1.30027483 -P 2.50402875 3.54123150 20.00533211 0.10180140 0.08434325 0.06473625 -P 2.50402875 3.54123150 22.89673552 -4.06532598 1.67575977 -0.65532798 -P 5.84273375 -1.18041050 17.11392870 0.10893270 -0.02608256 -0.33011771 -P 4.17338125 1.18041050 22.89673552 0.22481277 -4.39141277 -0.65532798 -P 0.83467625 5.90205250 17.11392870 0.01172002 0.11139693 -0.33011771 -P 3.33870500 -1.18041050 12.77682376 -2.15980568 -3.04542843 1.78541111 -P 0.00000000 3.54123150 18.55963059 -0.01663357 0.00990460 -0.04770062 -P 0.83467625 5.90205250 14.22252529 0.60895829 0.96248488 -1.30027483 -P 4.17338125 1.18041050 20.00533211 0.11345338 0.06786486 0.06473625 -S 0.00000000 0.00000000 21.45103400 -0.00730345 -0.00516432 0.49459856 -S 3.33870500 2.36082100 15.66822717 0.01916613 0.01355250 0.00282724 -Zn 4.44097392 3.14024284 13.75904127 -0.10182622 -0.07200201 -0.95974242 -Zn 1.10226892 0.77942184 19.54184810 0.10937263 0.07733813 -0.11779328 -Zn 3.33870500 0.02255554 15.66822717 -0.08908087 0.19145024 -0.19418037 -Zn 0.00000000 4.74419754 21.45103400 0.34706947 -0.29842464 0.73160872 -Zn 1.13416724 3.14024282 15.66822717 0.15080739 -0.14780300 -0.19418037 -Zn 4.47287224 -1.58139918 21.45103400 -0.16566762 0.42669512 0.73160872 -Zn 1.10226892 0.77942184 23.36021954 0.54735773 0.38704037 -1.22978252 -Zn 4.44097392 3.14024284 17.57741272 -0.06490421 -0.04589421 -0.23845915 -46 -Lattice="6.67741 -2.360821 0.0 0.0 7.082463 0.0 0.0 0.0 35.86021962" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-289.50121756 stress="-0.0024758777393838753 -0.0011734700254590058 -0.0013068685517046838 -0.0011734700254590058 -0.0016461092277598663 -0.0009240956338888054 -0.0013068685517046838 -0.0009240956338888054 -0.004395844951528081" free_energy=-289.50121756 dataset=MAD pbc="T T T" -N 5.16788178 1.75415323 12.50000008 1.35370140 -1.06212277 -0.78700325 -N 1.82917678 -0.60666777 18.28280690 0.06781523 -0.10477532 0.06029037 -N 6.06359329 4.28760803 14.05141789 0.23628492 0.16707867 0.56735845 -N 2.72488829 1.92678703 19.83422472 0.06196866 0.04381846 0.09941323 -N 3.37645874 4.28760803 12.50000008 -0.55014512 1.63032287 -0.78700325 -N 0.03775374 1.92678703 18.28280690 -0.07617804 0.09886192 0.06029037 -N 4.23441652 -0.88608529 14.11680936 0.78337432 1.19859640 0.19629228 -N 0.89571152 3.83555671 19.89961619 0.14643256 -0.10549087 -0.21944974 -N 1.54728203 6.19637768 15.66822717 -0.20375118 -0.11980964 0.53726268 -N 4.88598703 1.47473568 21.45103400 0.49463245 1.19436338 -0.52655754 -N 4.23441652 -0.88608529 17.21964499 0.04959476 -0.11847834 0.26569345 -N 0.89571152 3.83555671 23.00245181 1.62686330 -0.59808106 0.77077151 -N 0.57606297 4.28760803 17.21964499 -0.09517086 0.08625117 0.26569345 -N 3.91476797 -0.43403397 23.00245181 -0.02158845 1.73318182 0.77077151 -N 6.35776145 -0.60666770 15.66822717 -0.18087467 -0.15216191 0.53726268 -N 3.01905645 4.11497430 21.45103400 1.29093405 0.06822283 -0.52655754 -N 0.57606297 4.28760803 14.11680936 1.39117227 0.33904027 0.19629228 -N 3.91476797 -0.43403397 19.89961619 -0.05064689 0.17322157 -0.21944974 -N 0.03775374 1.92678703 13.05364745 0.11133078 0.94200864 -0.50513718 -N 3.37645874 4.28760803 18.83645427 -0.15706579 0.14850980 0.12245534 -N 2.72488829 1.92678703 23.06784328 -0.62207964 -0.43987674 1.33222526 -N 6.06359329 4.28760803 17.28503646 0.13455955 0.09514797 0.11180932 -N 1.82917678 -0.60666777 13.05364745 0.92524450 -0.20903921 -0.50513718 -N 5.16788178 1.75415323 18.83645427 0.08766111 -0.19758632 0.12245534 -P 0.00000000 3.54123150 12.77682376 -3.59119252 -1.02114159 1.78541113 -P 3.33870500 -1.18041050 18.55963059 0.00379360 -0.01898381 -0.04770065 -P 5.84273375 -1.18041050 14.22252529 1.11042551 0.25330313 -1.30027476 -P 2.50402875 3.54123150 20.00533211 0.10180135 0.08434327 0.06473624 -P 2.50402875 3.54123150 22.89673552 -4.06532595 1.67575976 -0.65532789 -P 5.84273375 -1.18041050 17.11392870 0.10893269 -0.02608258 -0.33011772 -P 4.17338125 1.18041050 22.89673552 0.22481277 -4.39141274 -0.65532789 -P 0.83467625 5.90205250 17.11392870 0.01172000 0.11139692 -0.33011772 -P 3.33870500 -1.18041050 12.77682376 -2.15980568 -3.04542833 1.78541113 -P 0.00000000 3.54123150 18.55963059 -0.01663357 0.00990458 -0.04770065 -P 0.83467625 5.90205250 14.22252529 0.60895831 0.96248486 -1.30027476 -P 4.17338125 1.18041050 20.00533211 0.11345338 0.06786482 0.06473624 -S 0.00000000 0.00000000 21.45103400 -0.00730347 -0.00516433 0.49459857 -S 3.33870500 2.36082100 15.66822717 0.01916610 0.01355248 0.00282732 -Zn 4.44097392 3.14024284 13.75904127 -0.10182612 -0.07200194 -0.95974261 -Zn 1.10226892 0.77942184 19.54184810 0.10937262 0.07733812 -0.11779336 -Zn 3.33870500 0.02255554 15.66822717 -0.08908089 0.19145019 -0.19418034 -Zn 0.00000000 4.74419754 21.45103400 0.34706946 -0.29842469 0.73160874 -Zn 1.13416724 3.14024282 15.66822717 0.15080734 -0.14780300 -0.19418034 -Zn 4.47287224 -1.58139918 21.45103400 -0.16566767 0.42669513 0.73160874 -Zn 1.10226892 0.77942184 23.36021954 0.54735771 0.38704036 -1.22978240 -Zn 4.44097392 3.14024284 17.57741272 -0.06490423 -0.04589422 -0.23845912 -48 -Lattice="7.128909 0.0 0.0 0.0 11.696075 0.0 0.0 1.49484567 36.39148466" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-171.74342947 stress="-0.0025542410224140004 -0.00018491159848036648 0.0002092846416848676 -0.00018491159848036648 -0.0040805678631957235 0.00042594380740573095 0.0002092846416848676 0.00042594380740573095 -0.002113882168814131" free_energy=-171.74342947 dataset=MAD pbc="T T T" -Ca 6.93015929 11.14857735 14.80971920 0.18465848 -0.07089183 -0.07023582 -Ca 6.93015929 8.58458297 23.57438411 -0.01738125 -0.09849543 0.20579065 -Ca 6.93015929 5.54055609 20.65282914 0.07526703 -0.10997328 0.34956576 -Ca 6.93015929 2.49652922 17.73127417 0.05899011 -0.01457628 -0.00811892 -Ca 3.36570479 11.96336317 13.96077756 -0.15831271 -0.12481427 -0.23856478 -Ca 3.36570479 9.39936879 22.72544247 0.16506171 -0.16629295 0.19518579 -Ca 3.36570479 6.35534191 19.80388750 -0.08969403 0.09919418 -0.01290582 -Ca 3.36570479 3.31131504 16.88233253 0.01910745 0.01997020 -0.04571353 -Ca 0.19874971 10.68136598 18.34311001 -0.04610107 0.04382539 0.00009670 -Ca 0.19874971 7.63733910 15.42155504 -0.10362416 0.09624562 -0.36517812 -Ca 0.19874971 4.59331223 12.50000007 -0.25325994 0.34957212 -0.07934001 -Ca 0.19874971 2.02931785 21.26466498 -0.01874735 0.14306684 0.37857310 -Ca 3.76320421 9.86658016 19.19205166 -0.00727454 -0.06681747 -0.03822598 -Ca 3.76320421 6.82255328 16.27049669 0.09915437 -0.17850164 0.08784106 -Ca 3.76320421 3.77852641 13.34894172 0.16697154 0.36700223 -0.01820758 -Ca 3.76320421 1.21453203 22.11360663 -0.10098987 0.06329119 0.60416972 -In 6.05895101 7.70502765 18.39762300 -0.05790302 -0.07093478 -0.05540507 -In 6.05895101 4.66100076 15.47606767 -0.14181468 0.04753610 -0.22006825 -In 6.05895101 1.61697389 12.55451270 0.18991296 0.16881829 0.00787778 -In 6.05895101 10.74905452 21.31917797 -0.22048483 0.03408571 0.17013240 -In 2.49449651 9.79889163 16.21598406 -0.20401580 0.02097028 -0.07347444 -In 2.49449651 6.75486475 13.29442909 0.31650620 0.27602710 -0.26944677 -In 2.49449651 4.19087037 22.05909400 -0.09707972 -0.03696921 0.80394983 -In 2.49449651 1.14684350 19.13753903 -0.09277388 0.03762431 0.09442611 -In 1.06995799 2.42884069 14.75520658 0.05412278 -0.10733350 -0.25024394 -In 1.06995799 11.56092131 23.51987149 -0.18409897 0.52772461 0.52746682 -In 1.06995799 8.51689444 20.59831652 0.11818578 -0.09574456 0.19717313 -In 1.06995799 5.47286756 17.67676155 0.04084337 -0.00376459 0.07734251 -In 4.63441249 12.03105170 16.93684515 0.07966611 -0.00409278 -0.06462848 -In 4.63441249 8.98702482 14.01529018 -0.09758251 -0.20429568 -0.52701770 -In 4.63441249 6.42303046 22.77995545 -0.28755733 -0.27474239 0.16675672 -In 4.63441249 3.37900359 19.85840048 0.15595070 0.01800092 0.10601732 -Ni 5.14478884 9.44222966 16.58759716 0.15090061 0.01651392 -0.02723901 -Ni 5.14478884 6.39820278 13.66604219 -0.14913397 -0.17881561 0.31120435 -Ni 5.14478884 3.83420840 22.43070710 -0.09650202 0.31629117 -0.28581754 -Ni 5.14478884 12.48625653 19.50915213 0.09762209 -0.01773439 0.02349694 -Ni 1.58033434 8.06168960 18.02600953 0.07050683 0.07591220 0.04826790 -Ni 1.58033434 5.01766273 15.10445456 0.05075631 -0.10810463 -0.29547899 -Ni 1.58033434 2.45366835 23.86911947 0.03141552 -0.26610331 -0.84067713 -Ni 1.58033434 11.10571648 20.94756450 0.16444761 -0.05362429 -0.07322903 -Ni 1.98412016 0.69163867 16.56523205 -0.11091492 0.01807453 -0.05868449 -Ni 1.98412016 9.34368679 13.64367708 0.26764216 -0.33036471 0.38684986 -Ni 1.98412016 6.77969242 22.40834199 0.12663385 0.15023582 -0.36348968 -Ni 1.98412016 3.73566554 19.48678702 -0.10005942 0.05882270 -0.02518237 -Ni 5.54857466 2.07217872 15.12681968 -0.29439977 -0.11815060 -0.08020864 -Ni 5.54857466 11.20425934 23.89148459 0.41274733 -0.17025702 -0.57069770 -Ni 5.54857466 8.16023247 20.96992962 -0.07072012 -0.00695902 0.21306436 -Ni 5.54857466 5.11620559 18.04837465 -0.09664502 -0.07045120 0.00223100 -20 -Lattice="5.829264 0.0 0.0 0.0 5.829264 0.0 0.0 0.0 31.34390507" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-82.3405848 stress="-0.0004318011703694435 -0.0 -0.0 -0.0 -0.0004318011703694435 -0.0 -0.0 -0.0 -0.001974783085038511" free_energy=-82.3405848 dataset=MAD pbc="T T T" -Cu 2.91463200 2.91463200 14.72199306 0.00000000 0.00000000 0.20589297 -Cu 0.00000000 0.00000000 18.84390495 0.00000000 -0.00000000 -0.82491312 -F 1.57118642 1.57118642 14.72199306 -0.17648395 -0.17648395 -0.03977154 -F 4.48581842 4.48581842 18.84390495 0.23198238 0.23198238 0.14652554 -F 1.57118642 4.25807758 14.72199306 -0.17648395 0.17648395 -0.03977154 -F 4.48581842 1.34344558 18.84390495 0.23198238 -0.23198238 0.14652554 -F 2.91463200 2.91463200 16.62191201 0.00000000 0.00000000 0.19611575 -F 0.00000000 0.00000000 12.50000012 0.00000000 0.00000000 -0.36350834 -F 0.00000000 0.00000000 16.94398600 0.00000000 0.00000000 -0.00210394 -F 2.91463200 2.91463200 12.82207410 0.00000000 0.00000000 -0.79868296 -F 4.25807758 1.57118642 14.72199306 0.17648395 -0.17648395 -0.03977154 -F 1.34344558 4.48581842 18.84390495 -0.23198238 0.23198238 0.14652554 -F 4.25807758 4.25807758 14.72199306 0.17648395 0.17648395 -0.03977154 -F 1.34344558 1.34344558 18.84390495 -0.23198238 -0.23198238 0.14652554 -K 0.00000000 2.91463200 16.78294916 0.00000000 -0.00000000 0.22986736 -K 2.91463200 0.00000000 12.66103695 0.00000000 -0.00000000 0.30892932 -K 2.91463200 0.00000000 16.78294916 0.00000000 -0.00000000 0.22986736 -K 0.00000000 2.91463200 12.66103695 0.00000000 0.00000000 0.30892932 -Na 0.00000000 0.00000000 14.72199306 0.00000000 -0.00000000 -0.29820077 -Na 2.91463200 2.91463200 18.84390495 0.00000000 0.00000000 0.38079108 -40 -Lattice="3.731505 0.652671 0.0 0.0 32.980107 0.0 -1.70755251 9.76255564 31.17682262" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-103.74417409 stress="0.00022235725785470158 -0.00018195929600722335 -2.5207264589739293e-05 -0.00018195929600722335 0.0012308436563100798 0.00014411709483359354 -2.5207264589739293e-05 0.00014411709483359354 -0.0003128556386933892" free_energy=-103.74417409 dataset=MAD pbc="T T T" -S -0.28474037 34.60804604 15.41933129 -0.04049127 0.23150018 -1.12724887 -S 1.40977563 35.91338848 18.54580012 0.04360640 -0.24931006 -0.38431791 -S 2.09133307 21.02336414 12.91849057 0.00747776 -0.04275251 0.40533968 -S 0.05434408 21.67603559 16.04495940 -0.00147676 0.00844304 0.34037098 -S -0.11568315 11.65476014 15.73125042 -0.01175763 0.06722165 0.29418170 -S 1.92130584 11.00208870 12.60478159 0.02767272 -0.15821279 0.33836015 -S 2.65560611 28.79062443 16.25454247 -0.02738459 0.15656538 0.21547702 -S 0.96109010 27.48528199 13.12807365 0.04676739 -0.26738239 0.41197628 -S 0.79077240 17.46566760 12.81382873 0.00510014 -0.02915899 0.42771074 -S 2.48528841 18.77101004 15.94029756 0.00014572 -0.00083318 0.34638250 -S 2.31519632 8.75010544 15.62646886 -0.05895549 0.33706505 0.72433518 -S 0.62068031 7.44476300 12.50000003 -0.04337288 0.24797491 0.46516787 -S 2.70900739 6.49857604 18.64801022 -0.13457973 0.76943023 0.35752750 -S 1.01449140 5.19323349 15.52154108 0.06960072 -0.39792680 -1.27118959 -S 0.33746492 31.05072307 14.27239242 -0.03838814 0.21947591 -0.57690949 -S 2.03198091 32.35606561 17.39886156 -0.01399437 0.08000968 0.82020362 -S 1.35495328 25.23345486 16.14971072 -0.00457177 0.02613803 0.33994935 -S -0.33956273 23.92811242 13.02324189 -0.01624986 0.09290501 0.43621869 -S -0.50967224 13.90730720 12.70938108 -0.01016826 0.05813478 0.39892948 -S 1.18484377 15.21264965 15.83584990 0.00418419 -0.02392222 0.33695271 -Zn 0.63357176 7.37105875 14.81872477 -0.02943791 0.16830499 -1.08532132 -Zn 2.32808775 8.67640129 17.94519391 0.14886435 -0.85109947 -0.28190233 -Zn -0.66644260 36.79034566 14.71507088 -0.06118769 0.34982717 1.08321301 -Zn 1.02807339 38.09568821 17.84154002 0.06106277 -0.34911320 0.73690324 -Zn 1.36786696 25.15962333 18.46847661 -0.00686310 0.03923824 0.23619083 -Zn -0.32664903 23.85428078 15.34200747 -0.00490465 0.02804141 -1.01480687 -Zn -0.49668129 13.83303419 15.02828945 -0.00449577 0.02570372 -0.96717623 -Zn 1.19783472 15.13837664 18.15475828 -0.00402657 0.02302098 0.21206521 -Zn 2.27394249 30.97270330 15.55035376 0.00631858 -0.03612501 -0.66385456 -Zn 0.23695350 31.62537475 18.67682259 0.08056414 -0.46060791 -0.27555847 -Zn 0.06725698 21.60220869 18.36372374 0.00556603 -0.03182258 0.22303551 -Zn 2.10424597 20.94953724 15.23725491 -0.00326388 0.01866063 -0.97501241 -Zn 1.93419712 10.92838563 14.92350602 -0.00627274 0.03586313 -1.00406439 -Zn -0.10279187 11.58105708 18.04997485 0.03656197 -0.20903513 0.19709652 -Zn -0.04333641 33.22787200 13.56979435 0.13540284 -0.77413635 0.70129562 -Zn 1.65117959 34.53321454 16.69626349 -0.15159380 0.86670439 1.01857627 -Zn 0.97412644 27.41074937 15.44706557 0.01276290 -0.07296895 -1.03924396 -Zn 2.66864243 28.71609191 18.57353471 -0.01589116 0.09085422 0.37082600 -Zn 2.49830023 18.69661728 18.25924459 -0.00132566 0.00757917 0.21899957 -Zn 0.80378423 17.39127474 15.13277545 -0.00100494 0.00574563 -0.99067886 -56 -Lattice="5.457612 1.663573 0.0 0.0 9.784062 0.0 2.18754293 -7.17657862 43.61069294" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-248.18066471 stress="-0.009937227489969377 -0.0006643921251756166 8.303225017325132e-05 -0.0006643921251756166 -0.00796010269681249 -0.00027239999281856954 8.303225017325132e-05 -0.00027239999281856954 -0.009650019741443977" free_energy=-248.18066471 dataset=MAD pbc="T T T" -Ag 1.56443904 4.65167410 15.64531952 -0.02356041 -0.00011468 0.02391426 -Ag 4.03970232 6.31524721 18.36232108 0.01069076 0.00582734 0.12434673 -Ag 1.05735362 -3.46881485 21.07932307 -0.00607788 0.01617525 0.12578672 -Ag 3.53261690 -1.80524184 23.79632462 -0.01388201 0.00218193 0.12114206 -Ag 6.00788021 -0.14166880 26.51332662 -0.05695644 -0.08646525 0.15391105 -Ag 3.02553149 -0.14166879 29.23032817 0.02065643 -0.00048429 0.97710486 -Ag 4.54678773 4.65167416 12.92831753 0.31928465 -0.28238900 -0.67183512 -Ag 1.81798173 3.81988766 12.92831753 -0.10747865 -0.41247371 -0.67183512 -Ag 4.29324504 5.48346060 15.64531952 0.01961843 0.01304696 0.02391426 -Ag 1.31089632 5.48346071 18.36232108 -0.01212355 -0.00112685 0.12434673 -Ag 3.78615962 -2.63702835 21.07932307 -0.00397820 0.01681527 0.12578672 -Ag 6.26142290 -0.97345534 23.79632462 0.01030457 0.00955441 0.12114206 -Ag 3.27907421 -0.97345530 26.51332662 0.09550306 -0.03999300 0.15391105 -Ag 5.75433749 0.69011771 29.23032817 -0.01687412 -0.01192424 0.97710486 -F 5.78441941 0.59142964 14.28681852 0.01124311 0.04292533 -0.72784152 -F 2.80207072 0.59142968 17.00382052 -0.04224860 -0.02203039 -0.21432520 -F 5.27733400 2.25500269 19.72082207 0.00332789 0.01940301 -0.15935362 -F 2.29498525 2.25500261 22.43782406 -0.01247627 0.02130143 -0.16772785 -F 4.77024853 3.91857562 25.15482562 0.02124184 0.00608107 -0.21811000 -F 1.78789983 3.91857566 27.87182761 -0.04943436 -0.11037246 -0.53991154 -F 4.26316311 -4.20191332 30.58882917 0.07312989 -0.26199335 -0.79889443 -F 1.53435711 -5.03369982 30.58882917 0.08544587 -0.25823923 -0.79889443 -F 3.05561341 -0.24035686 14.28681852 -0.03327547 0.02935531 -0.72784152 -F 5.53087672 1.42321618 17.00382052 0.04735382 0.00528195 -0.21432520 -F 2.54852800 1.42321619 19.72082207 -0.01358517 0.01424762 -0.15935362 -F 5.02379125 3.08678911 22.43782406 -0.00152712 0.02463891 -0.16772785 -F 2.04144253 3.08678912 25.15482562 -0.02102217 -0.00680172 -0.21811000 -F 4.51670583 4.75036216 27.87182761 0.10259556 -0.06403115 -0.53991154 -S 5.30898726 7.04319021 13.76495509 -0.25136847 0.82465366 -0.45885600 -S 2.32663854 7.04319032 16.48195665 -0.10408415 0.34146437 -0.48619463 -S 4.80190184 -1.07729874 19.19895864 -0.07409904 0.24309351 -0.37769284 -S 1.81955312 -1.07729873 21.91596020 -0.07479129 0.24536455 -0.36245999 -S 4.29481643 0.58627422 24.63296219 -0.07929149 0.26012817 -0.38792024 -S 6.77007971 2.24984733 27.34996374 0.00566206 -0.01857527 -0.23200305 -S 3.78773096 2.24984725 30.06696573 0.30792411 -1.01019327 -0.41459193 -S 3.53104553 3.09194448 14.80868239 0.18082455 -0.59322326 0.19303300 -S 6.00630882 4.75551759 17.52568395 0.09355328 -0.30691617 -0.15391108 -S 3.02396012 4.75551753 20.24268594 0.08747027 -0.28695990 -0.18760925 -S 5.49922340 6.41909054 22.95968750 0.08893554 -0.29176695 -0.19752608 -S 2.51687471 -3.36497152 25.67668949 0.05744030 -0.18844190 -0.27901105 -S 4.99213799 -1.70139841 28.39369104 -0.12337903 0.40476424 -0.18046659 -S 2.00978924 -1.70139849 31.11069304 -0.19520423 0.64039808 -0.85951084 -Sr 1.17422987 1.03978540 15.21700190 -0.14278879 0.46844098 0.48090855 -Sr 3.64949315 2.70335851 17.93400345 -0.05533753 0.18154343 0.22487390 -Sr 6.12475646 4.36693145 20.65100544 -0.04674747 0.15336238 0.25200681 -Sr 3.14240774 4.36693146 23.36800700 -0.04567372 0.14983977 0.28334001 -Sr 5.61767104 6.03050440 26.08500899 -0.01653346 0.05424059 0.46676675 -Sr 2.63532232 -3.75355749 28.80201055 0.20990657 -0.68863145 2.00428283 -Sr 4.15657862 1.03978548 12.49999990 -0.22652130 0.74313861 0.31577870 -Sr 2.20819090 7.43177636 13.35663515 0.20799571 -0.68236253 0.59689399 -Sr 4.68345420 -0.68871270 16.07363714 0.10711455 -0.35140607 0.60069080 -Sr 1.70110548 -0.68871259 18.79063870 0.05450840 -0.17882337 0.40088499 -Sr 4.17636879 0.97486035 21.50764069 0.05528723 -0.18137842 0.36672598 -Sr 6.65163209 2.63843329 24.22464268 0.04399281 -0.14432531 0.31069320 -Sr 3.66928337 2.63843340 26.94164424 -0.02749406 0.09019857 0.54564658 -Sr 6.14454662 4.30200633 29.65864623 -0.44319680 1.45397648 1.47881468 -46 -Lattice="6.67741 -2.360821 0.0 0.0 7.082463 0.0 0.0 0.0 35.86021962" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-289.50121756 stress="-0.00247587556109719 -0.001173469975526933 -0.0013068685392216655 -0.001173469975526933 -0.0016461070744392178 -0.0009240956276472962 -0.0013068685392216655 -0.0009240956276472962 -0.00439584245492443" free_energy=-289.50121756 dataset=MAD pbc="T T T" -N 5.16788178 1.75415323 12.50000008 1.35370145 -1.06212278 -0.78700329 -N 1.82917678 -0.60666777 18.28280690 0.06781524 -0.10477544 0.06029034 -N 6.06359329 4.28760803 14.05141789 0.23628491 0.16707867 0.56735839 -N 2.72488829 1.92678703 19.83422472 0.06196874 0.04381852 0.09941331 -N 3.37645874 4.28760803 12.50000008 -0.55014512 1.63032292 -0.78700329 -N 0.03775374 1.92678703 18.28280690 -0.07617815 0.09886197 0.06029034 -N 4.23441652 -0.88608529 14.11680936 0.78337431 1.19859637 0.19629222 -N 0.89571152 3.83555671 19.89961619 0.14643259 -0.10549091 -0.21944975 -N 1.54728203 6.19637768 15.66822717 -0.20375125 -0.11980967 0.53726269 -N 4.88598703 1.47473568 21.45103400 0.49463245 1.19436339 -0.52655749 -N 4.23441652 -0.88608529 17.21964499 0.04959484 -0.11847835 0.26569352 -N 0.89571152 3.83555671 23.00245181 1.62686328 -0.59808106 0.77077150 -N 0.57606297 4.28760803 17.21964499 -0.09517084 0.08625124 0.26569352 -N 3.91476797 -0.43403397 23.00245181 -0.02158845 1.73318180 0.77077150 -N 6.35776145 -0.60666770 15.66822717 -0.18087472 -0.15216196 0.53726269 -N 3.01905645 4.11497430 21.45103400 1.29093406 0.06822282 -0.52655749 -N 0.57606297 4.28760803 14.11680936 1.39117223 0.33904028 0.19629222 -N 3.91476797 -0.43403397 19.89961619 -0.05064692 0.17322160 -0.21944975 -N 0.03775374 1.92678703 13.05364745 0.11133073 0.94200865 -0.50513718 -N 3.37645874 4.28760803 18.83645427 -0.15706581 0.14850991 0.12245548 -N 2.72488829 1.92678703 23.06784328 -0.62207967 -0.43987676 1.33222531 -N 6.06359329 4.28760803 17.28503646 0.13455958 0.09514799 0.11180934 -N 1.82917678 -0.60666777 13.05364745 0.92524449 -0.20903926 -0.50513718 -N 5.16788178 1.75415323 18.83645427 0.08766121 -0.19758637 0.12245548 -P 0.00000000 3.54123150 12.77682376 -3.59119262 -1.02114156 1.78541111 -P 3.33870500 -1.18041050 18.55963059 0.00379362 -0.01898382 -0.04770062 -P 5.84273375 -1.18041050 14.22252529 1.11042552 0.25330310 -1.30027483 -P 2.50402875 3.54123150 20.00533211 0.10180140 0.08434325 0.06473625 -P 2.50402875 3.54123150 22.89673552 -4.06532598 1.67575977 -0.65532798 -P 5.84273375 -1.18041050 17.11392870 0.10893270 -0.02608256 -0.33011771 -P 4.17338125 1.18041050 22.89673552 0.22481277 -4.39141277 -0.65532798 -P 0.83467625 5.90205250 17.11392870 0.01172002 0.11139693 -0.33011771 -P 3.33870500 -1.18041050 12.77682376 -2.15980568 -3.04542843 1.78541111 -P 0.00000000 3.54123150 18.55963059 -0.01663357 0.00990460 -0.04770062 -P 0.83467625 5.90205250 14.22252529 0.60895829 0.96248488 -1.30027483 -P 4.17338125 1.18041050 20.00533211 0.11345338 0.06786486 0.06473625 -S 0.00000000 0.00000000 21.45103400 -0.00730345 -0.00516432 0.49459856 -S 3.33870500 2.36082100 15.66822717 0.01916613 0.01355250 0.00282724 -Zn 4.44097392 3.14024284 13.75904127 -0.10182622 -0.07200201 -0.95974242 -Zn 1.10226892 0.77942184 19.54184810 0.10937263 0.07733813 -0.11779328 -Zn 3.33870500 0.02255554 15.66822717 -0.08908087 0.19145024 -0.19418037 -Zn 0.00000000 4.74419754 21.45103400 0.34706947 -0.29842464 0.73160872 -Zn 1.13416724 3.14024282 15.66822717 0.15080739 -0.14780300 -0.19418037 -Zn 4.47287224 -1.58139918 21.45103400 -0.16566762 0.42669512 0.73160872 -Zn 1.10226892 0.77942184 23.36021954 0.54735773 0.38704037 -1.22978252 -Zn 4.44097392 3.14024284 17.57741272 -0.06490421 -0.04589421 -0.23845915 -46 -Lattice="6.67741 -2.360821 0.0 0.0 7.082463 0.0 0.0 0.0 35.86021962" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-289.50121756 stress="-0.0024758777393838753 -0.0011734700254590058 -0.0013068685517046838 -0.0011734700254590058 -0.0016461092277598663 -0.0009240956338888054 -0.0013068685517046838 -0.0009240956338888054 -0.004395844951528081" free_energy=-289.50121756 dataset=MAD pbc="T T T" -N 5.16788178 1.75415323 12.50000008 1.35370140 -1.06212277 -0.78700325 -N 1.82917678 -0.60666777 18.28280690 0.06781523 -0.10477532 0.06029037 -N 6.06359329 4.28760803 14.05141789 0.23628492 0.16707867 0.56735845 -N 2.72488829 1.92678703 19.83422472 0.06196866 0.04381846 0.09941323 -N 3.37645874 4.28760803 12.50000008 -0.55014512 1.63032287 -0.78700325 -N 0.03775374 1.92678703 18.28280690 -0.07617804 0.09886192 0.06029037 -N 4.23441652 -0.88608529 14.11680936 0.78337432 1.19859640 0.19629228 -N 0.89571152 3.83555671 19.89961619 0.14643256 -0.10549087 -0.21944974 -N 1.54728203 6.19637768 15.66822717 -0.20375118 -0.11980964 0.53726268 -N 4.88598703 1.47473568 21.45103400 0.49463245 1.19436338 -0.52655754 -N 4.23441652 -0.88608529 17.21964499 0.04959476 -0.11847834 0.26569345 -N 0.89571152 3.83555671 23.00245181 1.62686330 -0.59808106 0.77077151 -N 0.57606297 4.28760803 17.21964499 -0.09517086 0.08625117 0.26569345 -N 3.91476797 -0.43403397 23.00245181 -0.02158845 1.73318182 0.77077151 -N 6.35776145 -0.60666770 15.66822717 -0.18087467 -0.15216191 0.53726268 -N 3.01905645 4.11497430 21.45103400 1.29093405 0.06822283 -0.52655754 -N 0.57606297 4.28760803 14.11680936 1.39117227 0.33904027 0.19629228 -N 3.91476797 -0.43403397 19.89961619 -0.05064689 0.17322157 -0.21944974 -N 0.03775374 1.92678703 13.05364745 0.11133078 0.94200864 -0.50513718 -N 3.37645874 4.28760803 18.83645427 -0.15706579 0.14850980 0.12245534 -N 2.72488829 1.92678703 23.06784328 -0.62207964 -0.43987674 1.33222526 -N 6.06359329 4.28760803 17.28503646 0.13455955 0.09514797 0.11180932 -N 1.82917678 -0.60666777 13.05364745 0.92524450 -0.20903921 -0.50513718 -N 5.16788178 1.75415323 18.83645427 0.08766111 -0.19758632 0.12245534 -P 0.00000000 3.54123150 12.77682376 -3.59119252 -1.02114159 1.78541113 -P 3.33870500 -1.18041050 18.55963059 0.00379360 -0.01898381 -0.04770065 -P 5.84273375 -1.18041050 14.22252529 1.11042551 0.25330313 -1.30027476 -P 2.50402875 3.54123150 20.00533211 0.10180135 0.08434327 0.06473624 -P 2.50402875 3.54123150 22.89673552 -4.06532595 1.67575976 -0.65532789 -P 5.84273375 -1.18041050 17.11392870 0.10893269 -0.02608258 -0.33011772 -P 4.17338125 1.18041050 22.89673552 0.22481277 -4.39141274 -0.65532789 -P 0.83467625 5.90205250 17.11392870 0.01172000 0.11139692 -0.33011772 -P 3.33870500 -1.18041050 12.77682376 -2.15980568 -3.04542833 1.78541113 -P 0.00000000 3.54123150 18.55963059 -0.01663357 0.00990458 -0.04770065 -P 0.83467625 5.90205250 14.22252529 0.60895831 0.96248486 -1.30027476 -P 4.17338125 1.18041050 20.00533211 0.11345338 0.06786482 0.06473624 -S 0.00000000 0.00000000 21.45103400 -0.00730347 -0.00516433 0.49459857 -S 3.33870500 2.36082100 15.66822717 0.01916610 0.01355248 0.00282732 -Zn 4.44097392 3.14024284 13.75904127 -0.10182612 -0.07200194 -0.95974261 -Zn 1.10226892 0.77942184 19.54184810 0.10937262 0.07733812 -0.11779336 -Zn 3.33870500 0.02255554 15.66822717 -0.08908089 0.19145019 -0.19418034 -Zn 0.00000000 4.74419754 21.45103400 0.34706946 -0.29842469 0.73160874 -Zn 1.13416724 3.14024282 15.66822717 0.15080734 -0.14780300 -0.19418034 -Zn 4.47287224 -1.58139918 21.45103400 -0.16566767 0.42669513 0.73160874 -Zn 1.10226892 0.77942184 23.36021954 0.54735771 0.38704036 -1.22978240 -Zn 4.44097392 3.14024284 17.57741272 -0.06490423 -0.04589422 -0.23845912 -40 -Lattice="7.990104 0.028286 0.0 0.0 7.9611 0.0 1.65900491 -0.11336729 31.98048744" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-270.73345475 stress="-0.0005325735995161015 -0.00032400532704115716 0.00033465664336824156 -0.00032400532704115716 -0.001494874590545517 0.0006224262650281709 0.00033465664336824156 0.0006224262650281709 -0.003021203522232797" free_energy=-270.73345475 dataset=MAD pbc="T T T" -Ca 6.34522829 1.90473684 12.63581391 -1.46132443 0.37751807 1.31998068 -Ca 2.55714346 1.87645084 16.62550124 0.15992489 0.01870037 0.54459935 -Ca 2.84419063 5.87114384 13.10486532 -0.48456873 -0.00760082 -0.31905172 -Ca 7.04620979 5.87114384 17.09455266 -0.01528350 0.14628387 0.70964744 -Ca 2.47912748 2.01333274 12.50000014 1.05865583 0.26439384 0.82771933 -Ca 6.68114665 2.01333274 16.48968747 -0.14223186 -0.04928769 0.63162963 -Ca 6.96819380 6.00802574 12.96905123 1.42895558 0.15794367 0.65242025 -Ca 3.18010897 5.97973974 16.95873856 -0.02030146 -0.05702243 0.33119931 -Ca 4.96963579 -0.05245471 18.78696357 0.41764644 0.36732937 0.83921991 -Ca 0.76761663 -0.05245471 14.79727624 0.33951633 -0.31654545 -0.72673710 -Ca 4.76266863 3.94223829 14.79727624 -0.44158651 -0.23122398 -0.87676798 -Ca 0.97458379 3.91395229 18.78696357 -0.24996684 -0.73057215 1.23117319 -O 5.65135737 2.13526305 18.54147751 -0.86829038 0.50735017 0.49800035 -O 1.44933820 2.13526305 14.55179018 0.15489084 -0.72427376 -0.40245779 -O 4.97250790 6.12995605 14.10375250 0.53277969 -0.65043390 -0.58749594 -O 1.18442307 6.10167005 18.09343984 0.53479875 -0.74310878 0.42941198 -O 8.75484852 1.75452054 19.48048730 0.70241138 -2.09747824 -0.15723279 -O 4.55282935 1.75452054 15.49079997 0.06445813 0.40051057 0.24228463 -O 8.07599906 5.74921354 15.04276230 -0.62130541 0.53237399 -0.09547848 -O 4.28791422 5.72092754 19.03244963 0.04136448 -0.84708316 0.54915610 -O 3.17353686 3.33536200 18.35611957 0.27025917 0.48309581 0.42035065 -O 6.96162169 3.36364800 14.36643223 -0.90251612 -0.56857926 -0.75500185 -O 1.08396342 7.33005500 12.57895580 -0.66526097 0.40742624 0.08803622 -O 5.28598258 7.33005500 16.56864314 0.29598904 -0.18031150 0.57605420 -O 4.23935467 0.55442159 13.02590934 0.39635324 0.14885934 -0.85441361 -O 8.44137384 0.55442159 17.01559667 0.23410931 -0.31369312 0.37639488 -O 2.56371557 4.52082859 15.22812024 0.27671069 0.18414570 0.22503452 -O 6.76573473 4.52082859 19.21780758 -1.44560785 -0.51337983 -0.04380430 -O 4.21411981 3.54316635 12.65046161 0.32112804 -0.47910732 -0.57417463 -O 8.41613898 3.54316635 16.64014895 -0.13780933 -0.15301623 0.78546338 -O 2.93996658 7.50957335 15.23387097 -0.35992443 -0.13195823 0.15134150 -O 7.14198575 7.50957335 19.22355831 1.55754391 -0.44147175 -0.14907277 -O 2.79728586 0.34661724 18.35036915 0.38781510 -1.02170785 0.15418994 -O 6.58537069 0.37490324 14.36068182 0.99097796 0.44900447 -0.82855125 -O 1.10919829 4.34131024 12.95440385 -0.50624965 -0.51616382 -1.03471905 -O 5.31121746 4.34131024 16.94409118 -0.14617798 -0.19556485 0.58710423 -W 0.76761663 3.92809529 14.79727624 0.98499771 0.61405874 -0.48770591 -W 4.96963579 3.92809529 18.78696357 2.10919382 0.81545181 -2.80556490 -W 4.76266863 -0.03831171 14.79727624 -1.18606533 0.49419087 -0.05076547 -W 0.97458379 -0.06659771 18.78696357 -3.60600956 4.60094721 -1.42141616 -46 -Lattice="7.602824 -2.688004 0.0 0.0 8.064012 0.0 0.0 0.0 36.52241738" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-311.23179949 stress="-0.0012999737063695393 0.0010190288129312342 0.0002046968890584875 0.0010190288129312342 -0.0020205356375650844 0.00014474255022158916 0.0002046968890584875 0.00014474255022158916 -0.0024831018680159735" free_energy=-311.23179949 dataset=MAD pbc="T T T" -Al 2.85105900 4.03200600 12.50000005 -0.82941952 0.32732527 1.59002293 -Al 6.65247100 -1.34400200 19.08423844 -0.01109593 0.00094612 0.43383470 -Al 0.95035300 6.72001000 15.79211943 0.02001082 -0.16426785 0.48295049 -Al 4.75176500 1.34400200 22.37635782 0.10400903 0.23637979 1.22015954 -Al 4.75176500 1.34400200 12.50000005 0.03213208 -0.89109259 1.59002293 -Al 0.95035300 6.72001000 19.08423844 -0.00280663 -0.01077672 0.43383470 -Al 0.00000000 4.03200600 14.14605956 0.32811538 0.31111105 -0.51015702 -Al 3.80141200 -1.34400200 20.73029795 -0.01208949 -0.09273087 0.46654166 -Al 6.65247100 -1.34400200 15.79211943 -0.14820295 0.07362233 0.48295049 -Al 2.85105900 4.03200600 22.37635782 0.25753070 0.01926738 1.22015954 -Al 3.80141200 -1.34400200 14.14605956 0.40269013 0.20564644 -0.51015702 -Al 0.00000000 4.03200600 20.73029795 -0.09145734 0.01951221 0.46654166 -O 7.20474804 5.09452581 15.42230293 0.11857465 0.08384493 -0.34992784 -O 3.40333604 2.40652181 22.00654132 -0.12378560 -0.08752963 -0.56900044 -O 3.84554381 5.09452584 13.48286541 -0.46878456 -0.63275234 -0.67668635 -O 0.04413181 2.40652184 20.06710417 -0.09553079 -0.03900499 -0.35958268 -O 1.56194256 6.69953846 17.43817894 -0.08666148 0.00244201 -0.43672536 -O 5.36335456 1.32353046 24.02241733 0.67774786 -0.39490877 0.23293007 -O 4.92114672 -1.36447354 19.37761608 0.11207982 0.04221826 -0.29344382 -O 1.11973472 4.01153446 12.79337769 1.21631169 -0.27921346 -0.58991044 -O 6.08501332 1.92743792 13.48286541 -0.75282619 -0.23105684 -0.67668635 -O 2.28360132 -0.76056608 20.06710417 -0.06861786 -0.07706562 -0.35958268 -O 4.92114672 -1.36447354 15.49874142 0.00687287 -0.14010602 -0.29062480 -O 1.11973472 4.01153446 22.08297982 -0.40496995 0.00756518 -0.36857726 -O 6.83703343 -0.76056603 17.43817894 -0.02658481 -0.08251922 -0.43672536 -O 3.03562143 4.61544197 24.02241733 -0.14640764 0.77062302 0.23293007 -O 0.35394415 5.09452579 15.49874142 -0.12980228 0.05318181 -0.29062480 -O 4.15535615 -0.28148221 22.08297982 -0.12785747 -0.38433103 -0.36857726 -O 3.40333604 2.40652181 12.86981619 0.04130122 0.02920437 -0.65905331 -O 7.20474804 5.09452581 19.45405495 0.08195128 0.05794830 -0.24221739 -O 2.28360132 -0.76056608 14.80925370 -0.14864690 0.18515743 -0.32234195 -O 6.08501332 1.92743792 21.39349209 0.29443080 0.09934102 -0.60440256 -O 0.35394415 5.09452579 19.37761608 0.07716370 0.09159711 -0.29344382 -O 4.15535615 -0.28148221 12.79337769 0.14219224 1.23982073 -0.58991044 -O 0.04413181 2.40652184 14.80925370 0.12501915 -0.20186477 -0.32234195 -O 3.84554381 5.09452584 21.39349209 0.19180322 0.24447833 -0.60440256 -Se 0.00000000 0.00000000 24.02241733 -0.13226820 -0.09352773 -0.06208346 -Se 3.80141200 2.68800400 17.43817894 -0.00881026 -0.00622980 -0.35494867 -Sr 5.24405987 3.70811001 14.93943968 -0.07800332 -0.05515667 0.48761620 -Sr 1.44264787 1.02010601 21.52367808 0.15038259 0.10633654 0.42113048 -Sr 3.80141200 -0.37231396 17.43817894 0.02342164 0.14897639 0.41785014 -Sr 0.00000000 5.00369404 24.02241733 -0.18584705 -0.34052892 -0.12054072 -Sr 0.91611634 3.70810999 17.43817894 0.14826351 -0.02757667 0.41785014 -Sr 4.71752834 -1.66789801 24.02241733 -0.38300279 -0.06170863 -0.12054072 -Sr 1.44264787 1.02010601 13.35267980 0.07082859 0.05008337 0.45650072 -Sr 5.24405987 3.70811001 19.93691819 -0.15935396 -0.11268026 0.32939056 -42 -Lattice="7.222055 -0.741746 0.0 0.0 7.260045 0.0 9.39861994 -10.41335262 36.84882529" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-300.59416785 stress="-0.007470131385404873 0.001138602671089482 -0.0007058851348331946 0.001138602671089482 -0.005692540467508487 0.000576051590079475 -0.0007058851348331946 0.000576051590079475 -0.007276439050882449" free_energy=-300.59416785 dataset=MAD pbc="T T T" -Sb 5.02212745 -3.53034898 13.64871498 0.17872806 -0.02504433 -0.79067113 -Sb 10.90524910 -2.78860262 17.83762348 -0.01591446 -0.15621308 0.03752686 -Sb 9.56631584 -1.30511037 22.02653234 -0.07784821 -0.19813457 0.51245195 -Sb 7.33982869 1.16176202 12.72783888 0.21046510 0.15465857 -0.45749323 -Sb 6.00089527 -4.61479055 16.91674738 -0.05369882 0.00089171 -0.12689917 -Sb 11.88401701 -3.87304430 21.10565625 -0.16773376 0.00020240 0.04730306 -Sb 9.55136129 1.90350832 15.74316904 0.16773376 -0.00020240 -0.04730306 -Sb 8.21242796 -3.87304435 19.93207791 0.05369882 -0.00089171 0.12689917 -Sb 6.87349461 -2.38955200 24.12098641 -0.21046510 -0.15465857 0.45749323 -Sb 9.19119578 -4.95748592 23.20011031 -0.17872806 0.02504433 0.79067113 -Sb 4.64700746 0.07732039 14.82229295 0.07784821 0.19813457 -0.51245195 -Sb 10.53012920 0.81906664 19.01120181 0.01591446 0.15621308 -0.03752686 -Si 12.65505001 -6.76132061 23.66054855 -0.14728687 0.39067010 1.85623782 -Si 8.11086162 -1.72651421 15.28273118 0.09257482 -0.05714534 -0.29350635 -Si 6.77192827 -0.24302186 19.47163968 0.03796296 0.02209441 0.09198878 -Si 8.78032829 -2.46826037 13.18827674 0.14728687 -0.39067010 -1.85623782 -Si 7.44139503 -0.98476812 17.37718561 -0.03796296 -0.02209441 -0.09198878 -Si 6.10246160 0.49872431 21.56609411 -0.09257482 0.05714534 0.29350635 -V 11.72780335 -4.48972679 23.84524997 0.27090612 -0.19304891 -0.67792781 -V 7.18361503 0.54507960 15.46743260 0.03632915 -0.07618662 -0.11235055 -V 5.84468170 -5.23147315 19.65634147 -0.02935290 0.11501518 0.00621949 -V 10.27583360 -2.88099334 15.09802976 0.11765860 -0.06450222 0.23563044 -V 8.93690025 -1.39750098 19.28693826 0.03948592 -0.01471988 0.06994985 -V 7.59796690 0.08599144 23.47584676 0.16395560 -0.33781706 -0.99252439 -V 9.42853803 -0.19666656 13.87655347 -0.36810521 -0.24711872 -0.00436455 -V 8.08960477 1.28682576 18.06546234 0.00918100 0.07011509 -0.00194619 -V 6.75067135 -4.48972688 22.25437084 0.04031108 -0.00226037 0.18861274 -V 3.88420690 -1.31378141 12.50000001 -0.14373431 0.03810921 0.72277994 -V 9.76732855 -0.57203505 16.68890851 0.15116120 0.07033793 0.05573031 -V 8.42839529 0.91145727 20.87781738 0.07518590 0.00679222 0.23501099 -V 6.61535640 -1.31378135 13.37297853 -0.16395560 0.33781706 0.99252439 -V 5.27642305 0.16971100 17.56188703 -0.03948592 0.01471988 -0.06994985 -V 11.15954462 -6.34858764 21.75079553 -0.11765860 0.06450222 -0.23563044 -V 9.70757495 2.52019081 13.00357532 -0.27090612 0.19304891 0.67792781 -V 8.36864153 -3.25636183 17.19248382 0.02935290 -0.11501518 -0.00621949 -V 7.02970827 -1.77286950 21.38139269 -0.03632915 0.07618662 0.11235055 -V 5.78492801 -2.13924718 15.97100791 -0.07518590 -0.00679222 -0.23501099 -V 11.66804975 -1.39750093 20.15991678 -0.15116120 -0.07033793 -0.05573031 -V 10.32911633 -7.17405357 24.34882528 0.14373431 -0.03810921 -0.72277994 -V 12.00684027 -1.77286942 22.97227182 0.36810521 0.24711872 0.00436455 -V 7.46265188 -3.99810802 14.59445445 -0.04031108 0.00226037 -0.18861274 -V 6.12371852 -2.51461567 18.78336295 -0.00918100 -0.07011509 0.00194619 -40 -Lattice="5.815313 0.0 0.0 0.0 13.003436 0.0 0.0 0.0 37.36834926" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-170.35782988 stress="-0.002264407208855959 8.619872379054004e-05 0.0002673516230602084 8.619872379054004e-05 -0.0027246392459654594 -0.00011166040477526859 0.0002673516230602084 -0.00011166040477526859 -0.002724971219352847" free_energy=-170.35782988 dataset=MAD pbc="T T T" -Cu 0.00000000 3.90103080 19.00171816 -0.02094591 -0.00205676 0.00054861 -Cu 0.00000000 9.10240520 16.40103090 0.07110921 0.00733899 0.10954668 -Cu 0.00000000 1.30034360 13.80034363 0.51092042 -0.46903928 0.39184194 -Cu 0.00000000 6.50171800 24.20309231 0.71152740 0.61880363 -0.35887039 -Cu 0.00000000 11.70309240 21.60240504 -0.04604232 -0.01053095 0.00303372 -Cu 0.00000000 7.80206160 20.30206160 0.03953156 0.01715866 -0.02854976 -Cu 0.00000000 0.00000000 17.70137434 0.01197152 -0.01341141 0.01142955 -Cu 0.00000000 5.20137440 15.10068708 -0.03943358 -0.03264140 -0.01560736 -Cu 0.00000000 10.40274880 12.49999982 0.43100387 0.36986281 0.70234060 -Cu 0.00000000 2.60068720 22.90274886 -0.05500692 0.01305497 0.01994178 -Cu 2.90765650 5.20137440 21.60240504 0.00865201 0.01128686 -0.02272674 -Cu 2.90765650 10.40274880 19.00171816 -0.01805427 0.00950058 0.00716626 -Cu 2.90765650 2.60068720 16.40103090 0.00934560 -0.03128780 0.01398929 -Cu 2.90765650 7.80206160 13.80034363 0.22622288 -0.14247811 0.17610413 -Cu 2.90765650 0.00000000 24.20309231 0.26957776 0.10732858 -0.22583057 -Te 1.48755945 7.13680477 15.79611430 0.04625212 0.08096604 -0.16967378 -Te 1.48755945 12.33817917 13.19542704 -0.37185229 -0.23331081 -0.60211488 -Te 1.48755945 4.53611757 23.59817571 -0.07271911 0.09263503 0.39092814 -Te 1.48755945 9.73749197 20.99748845 0.08728414 -0.07213915 0.23206898 -Te 1.48755945 1.93543037 18.39680156 0.09993911 -0.06070904 0.10779739 -Te 4.32775355 4.59645781 17.06628766 -0.09767068 0.14742771 0.09079012 -Te 4.32775355 9.79783221 14.46560040 -0.27120647 0.17567863 -0.62535079 -Te 4.32775355 1.99577061 24.86834944 0.12958763 -0.33699050 0.57457737 -Te 4.32775355 7.19714501 22.26766218 -0.15177121 0.11839543 0.41153961 -Te 4.32775355 12.39851941 19.66697492 -0.09398155 0.16325362 0.00286216 -Te 4.32775355 8.40697819 18.33646102 -0.14410360 -0.20508628 -0.06145352 -Te 4.32775355 0.60491659 15.73577376 -0.08668664 -0.05182122 -0.34356716 -Te 4.32775355 5.80629099 13.13508687 0.17476646 0.34702488 -0.58612412 -Te 4.32775355 11.00766539 23.53783554 0.17522760 -0.14693729 0.64492774 -Te 4.32775355 3.20560379 20.93714828 -0.09116371 -0.13602223 -0.07545394 -Te 1.48755945 5.86663123 19.60663475 0.11557369 0.05600801 -0.10947026 -Te 1.48755945 11.06800563 17.00594749 0.10205615 0.09323117 -0.24267738 -Te 1.48755945 3.26594403 14.40526023 -0.07245205 -0.07483846 -0.42662099 -Te 1.48755945 8.46731843 24.80800890 -0.46681630 -0.28179349 0.10802427 -Te 1.48755945 0.66525683 22.20732164 0.06917687 -0.07572619 0.19175398 -V 0.00000000 5.20137440 21.60240504 -0.16050381 -0.19794656 0.03613930 -V 0.00000000 10.40274880 19.00171816 0.06299616 0.03626100 0.01461140 -V 0.00000000 2.60068720 16.40103090 -0.15296303 0.12318447 -0.06897278 -V 0.00000000 7.80206160 13.80034363 -0.47272761 -0.17895659 0.19785131 -V 0.00000000 0.00000000 24.20309231 -0.46662108 0.16532246 -0.47674990 -56 -Lattice="8.607448 0.0 0.0 0.0 8.538622 0.0 0.0 0.0 39.48150876" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-540.82846672 stress="-0.0022756201985892816 -0.0 -0.0 -0.0 -0.00164073336601767 -0.0 -0.0 -0.0 -0.0065364028809575805" free_energy=-540.82846672 dataset=MAD pbc="T T T" -Hf 2.52167971 4.65386962 25.95264507 -0.62013586 0.51297012 0.15753033 -Hf 6.82540371 4.65386962 18.49837632 0.18229545 0.05442961 -0.01385025 -Hf 2.52167971 8.15406338 25.95264507 -0.62013586 -0.51297012 0.15753033 -Hf 6.82540371 8.15406338 18.49837632 0.18229545 -0.05442961 -0.01385025 -Hf 6.08576829 4.65386962 25.95264507 0.62013586 0.51297012 0.15753033 -Hf 1.78204429 4.65386962 18.49837632 -0.18229545 0.05442961 -0.01385025 -Hf 6.08576829 8.15406338 25.95264507 0.62013586 -0.51297012 0.15753033 -Hf 1.78204429 8.15406338 18.49837632 -0.18229545 -0.05442961 -0.01385025 -Hf 1.78204429 0.38455862 15.58659136 -0.23622966 0.12546502 -0.44440689 -Hf 6.08576829 0.38455862 23.04086011 -0.14469980 0.17716611 0.03109138 -Hf 1.78204429 3.88475238 15.58659136 -0.23622966 -0.12546502 -0.44440689 -Hf 6.08576829 3.88475238 23.04086011 -0.14469980 -0.17716611 0.03109138 -Hf 6.82540371 0.38455862 15.58659136 0.23622966 0.12546502 -0.44440689 -Hf 2.52167971 0.38455862 23.04086011 0.14469980 0.17716611 0.03109138 -Hf 6.82540371 3.88475238 15.58659136 0.23622966 -0.12546502 -0.44440689 -Hf 2.52167971 3.88475238 23.04086011 0.14469980 -0.17716611 0.03109138 -Hf 4.30372400 4.65386962 14.13069888 0.00000000 0.42060938 -0.81756508 -Hf 0.00000000 4.65386962 21.58496763 0.00000000 0.11819465 -0.18878463 -Hf 4.30372400 8.15406338 14.13069888 0.00000000 -0.42060938 -0.81756508 -Hf 0.00000000 8.15406338 21.58496763 0.00000000 -0.11819465 -0.18878463 -Hf 0.00000000 0.38455862 12.50000005 0.00000000 0.15501603 0.50435808 -Hf 4.30372400 0.38455862 19.95426880 0.00000000 -0.01147369 0.09502166 -Hf 0.00000000 3.88475238 12.50000005 0.00000000 -0.15501603 0.50435808 -Hf 4.30372400 3.88475238 19.95426880 0.00000000 0.01147369 0.09502166 -Hf 6.98715229 6.40396650 13.62224930 0.27510961 0.00000000 0.33580913 -Hf 2.68342829 6.40396650 21.07651805 -0.01240142 0.00000000 0.13198266 -Hf 1.62029571 6.40396650 13.62224930 -0.27510961 0.00000000 0.33580913 -Hf 5.92401971 6.40396650 21.07651805 0.01240142 0.00000000 0.13198266 -Hf 5.92401971 2.13465550 13.00844923 0.19036123 0.00000000 0.58972636 -Hf 1.62029571 2.13465550 20.46271799 -0.01371626 0.00000000 -0.00721766 -Hf 2.68342829 2.13465550 13.00844923 -0.19036123 0.00000000 0.58972636 -Hf 6.98715229 2.13465550 20.46271799 0.01371626 0.00000000 -0.00721766 -Hf 0.00000000 6.40396650 16.42868377 0.00000000 0.00000000 -0.16270003 -Hf 4.30372400 6.40396650 23.88295253 0.00000000 0.00000000 0.27114208 -Hf 4.30372400 2.13465550 25.11055226 0.00000000 0.00000000 -0.47281797 -Hf 0.00000000 2.13465550 17.65628351 0.00000000 0.00000000 -0.02234761 -Mo 2.88767270 6.40396650 16.22492602 -0.53354533 0.00000000 -0.62732968 -Mo 7.19139670 6.40396650 23.67919478 -0.19572053 0.00000000 -0.04962870 -Mo 5.71977530 6.40396650 16.22492602 0.53354533 0.00000000 -0.62732968 -Mo 1.41605130 6.40396650 23.67919478 0.19572053 0.00000000 -0.04962870 -Mo 1.41605130 2.13465550 25.31431001 0.00841685 0.00000000 0.09032424 -Mo 5.71977530 2.13465550 17.86004126 0.21744124 0.00000000 0.26485570 -Mo 7.19139670 2.13465550 25.31431001 -0.00841685 0.00000000 0.09032424 -Mo 2.88767270 2.13465550 17.86004126 -0.21744124 0.00000000 0.26485570 -Mo 0.00000000 6.40396650 26.13186783 0.00000000 0.00000000 -0.92146555 -Mo 4.30372400 6.40396650 18.67759908 0.00000000 0.00000000 0.31382016 -Mo 4.30372400 2.13465550 15.40736860 0.00000000 0.00000000 -1.05820287 -Mo 0.00000000 2.13465550 22.86163736 0.00000000 0.00000000 -0.33862136 -Mo 0.00000000 4.26931100 24.49675259 0.00000000 -0.24658623 1.45931406 -Mo 4.30372400 4.26931100 17.04248384 0.00000000 0.00491853 0.09083714 -Mo 0.00000000 0.00000000 24.49675259 0.00000000 0.24658623 1.45931406 -Mo 4.30372400 0.00000000 17.04248384 0.00000000 -0.00491853 0.09083714 -Se 4.30372400 6.40396650 26.98150871 0.00000000 0.00000000 0.18477659 -Se 0.00000000 6.40396650 19.52723996 0.00000000 0.00000000 0.01770256 -Se 0.00000000 2.13465550 14.55772733 0.00000000 0.00000000 -0.51636647 -Se 4.30372400 2.13465550 22.01199608 0.00000000 0.00000000 0.04021566 -112 -Lattice="5.7689 0.0 0.0 0.0 10.0738 0.0 0.0 0.0 17.4382" Properties=species:S:1:pos:R:3:forces:R:3 subset=molcrystals energy=-644.87780661 stress="0.0007303667116398857 -0.0 -0.0 -0.0 0.002526776734501705 -0.0 -0.0 -0.0 0.0004070052961292094" free_energy=-644.87780661 dataset=MAD pbc="T T T" -C 0.03563773 0.01186412 5.84416999 -0.10424141 -0.10576906 -0.05598940 -C 2.84881002 10.06190002 14.56329998 0.10424141 0.10576906 -0.05598940 -C 2.92008998 5.02504001 11.59400002 -0.10424141 0.10576906 0.05598940 -C 5.73326002 5.04876996 2.87493001 0.10424141 -0.10576906 0.05598940 -C 3.91724001 9.41860005 2.47927992 0.04656058 -0.14542354 -0.05229966 -C 4.73610999 0.65520297 11.19839998 -0.04656058 0.14542354 -0.05229966 -C 1.03279001 5.69209995 14.95890002 0.04656058 0.14542354 0.05229966 -C 1.85165999 4.38170005 6.23982008 -0.04656058 -0.14542354 0.05229966 -C 5.24608000 0.09761694 2.27773008 -0.20786657 -0.06322531 -0.17888163 -C 3.40727000 9.97619002 10.99680008 0.20786657 0.06322531 -0.17888163 -C 2.36163000 4.93929002 15.16049992 -0.20786657 0.06322531 0.17888163 -C 0.52282000 5.13451996 6.44136992 0.20786657 -0.06322531 0.17888163 -C 5.19716999 1.05580002 1.04215008 -0.08227437 -0.21436920 -0.12513507 -C 3.45618001 9.01799998 9.76125008 0.08227437 0.21436920 -0.12513507 -C 2.31271999 3.98109998 16.39600005 -0.08227437 0.21436920 0.12513507 -C 0.57172701 6.09270002 7.67694992 0.08227437 -0.21436920 0.12513507 -C 0.66426201 0.67817899 0.19782696 0.06993362 0.03252058 0.14913617 -C 2.22019001 9.39562000 8.91692993 -0.06993362 -0.03252058 0.14913617 -C 3.54870999 4.35872000 17.24040007 0.06993362 -0.03252058 -0.14913617 -C 5.10464001 5.71508000 8.52127007 -0.06993362 0.03252058 -0.14913617 -C 0.85837800 9.27221000 0.50719807 -0.00188111 0.18933170 0.25975344 -C 2.02606999 0.80159795 9.22629999 0.00188111 -0.18933170 0.25975344 -C 3.74283001 5.83849997 16.93100001 -0.00188111 -0.18933170 -0.25975344 -C 4.91051999 4.23530003 8.21190001 0.00188111 0.18933170 -0.25975344 -H 4.67524001 8.38987004 5.70956993 0.03833425 0.00049242 -0.04477319 -H 3.97810999 1.68394003 14.42869992 -0.03833425 -0.00049242 -0.04477319 -H 1.79079001 6.72084003 11.72860008 0.03833425 -0.00049242 0.04477319 -H 1.09365999 3.35297004 3.00953007 -0.03833425 0.00049242 0.04477319 -H 0.59419999 8.21894002 5.13655992 -0.07461654 0.03693345 0.02566832 -H 2.29023997 1.85485998 13.85570003 0.07461654 -0.03693345 0.02566832 -H 3.47864999 6.89175998 12.30159997 -0.07461654 -0.03693345 -0.02566832 -H 5.17470001 3.18204002 3.58254008 0.07461654 0.03693345 -0.02566832 -H 1.44690998 1.49092996 5.75435995 -0.06534781 -0.18448254 -0.01490916 -H 1.43754002 8.58285997 14.47350005 0.06534781 0.18448254 -0.01490916 -H 4.33135998 3.54597004 11.68379995 -0.06534781 0.18448254 0.01490916 -H 4.32199002 6.52784003 2.96474005 0.06534781 -0.18448254 0.01490916 -H 1.87790000 0.00780004 4.90838003 -0.00067830 0.01491321 0.11360882 -H 1.00654002 10.06604277 13.62750008 0.00067830 -0.01491321 0.11360882 -H 4.76235998 5.02915002 12.52979992 -0.00067830 -0.01491321 -0.11360882 -H 3.89100000 5.04466005 3.81071997 0.00067830 0.01491321 -0.11360882 -H 4.27952001 0.86077095 0.45414200 0.22572632 0.03082266 0.14281715 -H 4.37382999 9.21302995 9.17324008 -0.22572632 -0.03082266 0.14281715 -H 1.39507001 4.17612995 16.98410003 0.22572632 -0.03082266 -0.14281715 -H 1.48937999 5.89767005 8.26495992 -0.22572632 0.03082266 -0.14281715 -H 5.18825998 2.10717996 1.34870003 0.01307232 -0.02728918 0.00797087 -H 3.46509002 7.96662004 10.06780003 -0.01307232 0.02728918 0.00797087 -H 2.30380998 2.92972004 16.08949997 0.01307232 0.02728918 -0.00797087 -H 0.58064198 7.14407996 7.37039997 -0.01307232 -0.02728918 -0.00797087 -H 0.50204198 0.84763603 16.56490000 -0.01309998 -0.00252693 0.02677425 -H 2.38240998 9.22616005 7.84582999 0.01309998 0.00252693 0.02677425 -H 3.38649002 4.18926005 0.87326704 -0.01309998 0.00252693 -0.02677425 -H 5.26685998 5.88453995 9.59236007 0.01309998 -0.00252693 -0.02677425 -H 1.56266002 1.23904003 0.52120199 -0.21759073 -0.07014223 -0.07378899 -H 1.32178998 8.83475997 9.24030007 0.21759073 0.07014223 -0.07378899 -H 4.44711002 3.79785997 16.91699993 -0.21759073 0.07014223 0.07378899 -H 4.20623998 6.27594003 8.19789993 0.21759073 -0.07014223 0.07378899 -H 0.10598600 8.64321996 0.01839992 0.01333655 -0.00149869 -0.00701563 -H 2.77846002 1.43058004 8.73751003 -0.01333655 0.00149869 -0.00701563 -H 2.99043000 6.46748004 17.41979224 0.01333655 0.00149869 0.00701563 -H 5.66291002 3.60631996 8.70068997 -0.01333655 -0.00149869 0.00701563 -H 1.86112000 8.88352996 0.29851199 -0.01574017 -0.00335612 -0.01338946 -H 1.02333000 1.19027004 9.01761007 0.01574017 0.00335612 -0.01338946 -H 4.74557000 6.22717004 17.13970004 -0.01574017 0.00335612 0.01338946 -H 3.90778000 3.84664003 8.42058993 0.01574017 -0.00335612 0.01338946 -H 5.47321001 0.63550396 3.20695996 -0.00552085 0.01401005 -0.01353776 -H 3.18013999 9.43829997 11.92610007 0.00552085 -0.01401005 -0.01353776 -H 2.58876001 4.40139997 14.23119993 -0.00552085 -0.01401005 0.01353776 -H 0.29569103 5.67240003 5.51214004 0.00552085 0.01401005 0.01353776 -H 1.52404000 9.56703004 2.46763992 -0.28887486 -0.10899314 -0.16820402 -H 1.36041000 0.50677198 11.18669999 0.28887486 0.10899314 -0.16820402 -H 4.40849000 5.54366996 14.97060001 -0.28887486 0.10899314 0.16820402 -H 4.24486000 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5.74022003 4.80186997 0.83995498 0.38692500 -0.18843269 -0.17803249 -H 3.67682003 4.17507001 7.40511001 1.17987038 1.05390902 -0.27539297 -H 6.66658002 6.16627997 1.54016000 -0.13411358 -0.61016400 -0.07357634 -H 2.99453998 2.72302001 6.76044004 -0.09810210 -0.29518299 0.16791978 -H 7.57569002 4.98410999 0.64697996 0.46920068 -0.50376849 -0.77319102 -H 4.77898002 7.39856998 3.27593996 0.44035847 -0.93771505 0.35374318 -H 4.89761002 1.82830996 5.07187998 -0.39601600 -0.04569043 -0.34123781 -H 2.58329001 7.38340004 6.98479002 -0.01083477 -0.85259720 -0.03914849 -H 5.81620998 1.85496999 0.86141299 0.28997349 -0.42013347 0.16800252 -H 3.52619000 8.76967998 7.27694997 0.53546138 -0.59572786 -0.33934501 -H 6.69953997 0.37584899 1.40779004 0.85342156 -0.44456419 -0.06005337 -H 4.34608000 7.17937999 7.54328998 0.00834008 -0.34639733 -0.03323126 -H 5.01160997 0.31699301 0.84877400 -0.55624467 -0.45290724 0.11567300 -N 2.42846999 4.72071999 3.50333003 -0.32142585 0.67832669 -2.36213992 -N 6.79322999 3.97668003 4.64764998 -0.49918031 1.40423955 -1.98846990 -N 2.93177001 4.71316004 2.19560003 1.16822148 -0.76107224 -1.13184612 -N 6.45704998 4.29412999 5.91424998 -1.26464211 2.17453180 1.23639066 -N 2.29990215 0.56042023 3.38168998 -0.56786554 0.78882063 -0.51488326 -N 5.35945003 0.92228402 4.93464997 1.00384165 -1.14061874 0.66032454 -N 2.00902001 1.15155000 2.15835001 0.50423315 -0.00735028 0.75705177 -N 7.46026999 7.84229998 6.21002998 -1.46444473 1.59599603 -0.50513333 -O 2.45480999 5.60804999 1.45876001 0.42197359 -1.01098469 0.67851402 -O 6.59864999 3.37283999 6.68010996 0.58656936 -2.25939303 1.89517818 -O 3.79840000 3.84514002 1.86438997 -1.72204845 1.62551530 0.53143787 -O 6.01315002 5.41639001 6.29672003 0.64548131 -1.08288697 -1.43880423 -O 3.94185996 3.28776999 4.45503004 0.57248354 -0.46037068 -0.30809790 -O 5.51583999 5.66791002 3.72005004 0.96831114 -1.35218803 -1.23352090 -O 2.36247997 4.34530998 5.67610997 -0.14253433 1.29838203 -0.69268860 -O 6.98576004 4.32394002 2.46039996 -0.69486812 0.11538771 0.41176437 -O 2.54447999 0.63028097 1.17524001 0.02192117 -0.22891084 -0.01207524 -O 6.66753999 8.16681002 7.13371004 1.11650069 -0.24212191 -1.30792441 -O 1.30194000 2.14358002 2.18073003 -0.73995082 0.67975505 -0.45805144 -O 8.38872002 7.07073003 6.24571998 0.19904587 -0.68440808 0.28926811 -O 1.03739999 1.88939997 4.87635003 -0.27019646 0.29125696 -0.10343331 -O 8.67445999 7.23573999 3.56449000 -2.08539897 1.61778709 0.26326975 -O 4.11507999 7.62572004 5.51377001 -1.07704030 1.16081105 0.31343337 -O 5.33430002 1.22974004 2.73625001 0.59705948 -1.08957903 0.19850819 -160 -Lattice="19.271 0.0 0.0 0.0 6.43 0.0 -0.36952274 0.0 12.45051762" Properties=species:S:1:pos:R:3:forces:R:3 subset=molcrystals energy=-980.17633603 stress="0.009531941623498692 -0.0018325208543699654 0.0009329848036689066 -0.0018325208543699654 0.005684418610135795 -0.00020266469113615468 0.0009329848036689066 -0.00020266469113615468 0.00465658845169937" free_energy=-980.17633603 dataset=MAD pbc="T T T" -C 11.80130008 6.00444003 2.97673001 -0.65211569 0.25483462 -0.90692351 -C 2.07501995 2.54152000 2.95408999 0.67064530 -1.72380512 1.47207007 -C 7.17475997 5.67331998 9.49803997 -0.37044237 0.15466803 -0.28148048 -C 16.65269990 2.34806998 9.43667996 1.18543200 1.35849938 0.85992581 -C 10.53620002 5.55369999 3.65644996 -0.22097428 0.52106064 -1.22289072 -C 1.03662007 1.65734002 3.61810996 1.63107829 1.55046389 1.02302880 -C 8.33945002 5.06219998 8.77894003 1.80581431 0.79593933 1.96633742 -C 17.81389995 1.84803003 8.65465000 -0.29594007 -1.77844158 0.77829068 -C 10.67919996 5.35866002 4.97050996 1.44687071 -0.23443059 0.40850316 -C 1.42484003 1.36515999 4.90797002 -1.80310000 -0.97780049 -0.06684147 -C 8.14506993 4.73729003 7.50838998 0.26590929 -0.74126991 -1.52206355 -C 17.51110004 1.63855002 7.36018002 -0.19905087 0.39708835 -1.16656726 -C 12.10249992 5.49822002 5.33547995 0.73308934 0.53450600 0.57920565 -C 2.64843007 2.00627998 5.31160995 0.62630892 -0.31518167 -0.88976111 -C 6.76905995 5.05783999 7.17172002 -0.25644167 0.65521763 0.78818419 -C 16.18540005 2.24579002 7.06271001 -0.55328261 -0.82793716 0.57496327 -C 12.78239998 6.31205001 4.13529002 0.35493844 -0.95138774 0.03796294 -C 3.08565006 2.90119002 4.09805003 -0.02600742 1.01630466 -0.00361344 -C 6.20666007 6.03947999 8.34874003 0.69927615 -1.41390802 -1.13678077 -C 15.70309998 2.99348997 8.40121000 -0.94062414 -0.64797208 -0.63316543 -C 14.29470008 5.97514000 3.99640002 -1.19421644 1.42351349 -0.45458693 -C 4.63200002 2.79983998 3.92771001 0.05517378 0.60864036 0.08086119 -C 4.71940995 5.88089002 8.36233998 0.97296332 -0.20042541 2.49010837 -C 14.14689993 2.81969003 8.51082996 0.65913115 -0.35472175 -1.21175317 -C 14.86529991 4.74969002 3.29958999 -0.01085171 -0.67947679 0.63771231 -C 5.33117996 1.53295000 3.37409999 -0.12519712 0.92138554 0.83687001 -C 4.07880001 4.59783001 8.93460997 -0.23298225 0.02157109 -0.08952348 -C 13.40410000 1.48703003 9.01194001 2.27700870 1.36012636 0.67194690 -C 14.10390001 4.08830003 2.16672997 0.55681375 -0.18567752 -0.53453770 -C 4.67337997 0.81127201 2.22405999 0.32535676 0.51965318 0.45210641 -C 4.71722009 3.89627998 10.16909996 0.62694316 0.86775488 -0.98264886 -C 14.08810007 0.69148098 10.19440004 -3.15306562 0.20967778 -0.13378625 -C 13.52780004 5.03382002 1.09953995 0.31900470 2.05886218 1.16044799 -C 4.01709006 1.79493000 1.24905996 -0.19356241 0.55846822 -0.85390820 -C 5.35880006 4.84388997 11.18149998 -2.12803388 0.86634736 0.85969220 -C 14.80179991 1.50007997 11.22740006 1.05279374 0.39582503 1.22751624 -C 12.07630007 5.42091997 1.46455999 -0.52839510 1.24639294 0.41203674 -C 2.46965997 1.90583001 1.50765995 1.88308434 0.12883749 -0.05323554 -C 6.78108001 5.06229997 10.91370005 2.39825403 0.32422496 -0.22557325 -C 16.31209997 1.65264001 10.83989998 -0.22888103 1.59045498 0.45074609 -C 16.23080004 5.22175002 2.86725996 0.16698901 1.95978407 0.90758630 -C 6.67358003 2.15825001 3.04027995 0.83895373 0.58500886 1.44446055 -C 2.77945003 5.25235000 9.30044005 -1.37042043 0.96147165 0.28102440 -C 12.13889990 2.14654002 9.47771998 -1.28109207 0.16086745 -0.86077129 -C 16.12699993 0.32813100 2.84749999 2.28976879 0.69442998 -0.23189494 -C 6.51765003 3.68007997 2.88313001 1.12436596 -1.79517524 -0.07975696 -C 2.99944999 0.28241402 9.77484000 0.53997625 -0.13671578 0.02422381 -C 12.30820002 3.62429998 9.62840000 0.35780441 0.85798214 0.34082124 -C 17.25189991 4.35658001 2.16055003 0.72116118 -0.61320482 -3.35100486 -C 7.95934993 1.57972999 2.49104005 0.76483719 0.19484374 0.99434339 -C 1.52754007 4.46464002 9.72746006 -0.80428357 1.99721227 1.71688153 -C 11.05609993 1.37329998 10.24010003 -0.26303740 0.63886822 -0.43567177 -C 11.02250001 4.49220003 0.79495895 1.66358624 2.91981902 -1.02073525 -C 1.74014003 0.68866998 1.04901002 -0.87957103 -0.93266568 -0.45580055 -C 7.73009995 3.95834999 11.40460006 -0.52182637 0.59145940 1.11426676 -C 17.17490009 0.54974198 11.37570004 1.64348110 -1.00821491 -2.73856809 -C 12.58619994 1.33655002 4.69181994 -2.54080281 -1.45251381 0.34734870 -C 2.67631006 4.36307997 4.55247001 2.79705856 0.15110689 1.10580776 -C 6.56134008 0.97726599 7.79746000 1.31488443 0.43706375 0.34607788 -C 16.14179993 4.47362003 8.17818998 0.73618635 -0.20319638 1.25403219 -C 11.67540007 0.44395800 1.68324001 -0.45605690 -2.85775464 1.68048418 -C 1.87745007 3.24104002 1.67688004 -0.81344096 0.05552626 0.11629105 -C 7.35498998 0.00527401 10.81180004 0.00949736 -0.44846532 -0.94998726 -C 17.01429994 3.02446997 10.78029998 -0.26990562 -0.89241805 0.03085335 -C 17.52920003 4.62631003 3.52148996 0.51911748 1.91276726 0.50659132 -C 7.87110005 1.73358002 3.96923000 -1.00243596 -0.71881524 -1.02450826 -C 1.54896998 5.11129001 8.43989002 -0.31943633 0.38932274 -0.60678931 -C 10.79230006 1.76917000 8.84405997 -0.10732454 -0.83844480 -0.52986751 -F 12.53449992 1.45139998 1.51689997 0.51330173 0.84875760 -0.42855046 -F 2.62904000 4.35929997 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3.33272004 -0.04696450 -0.01523766 0.09597557 -O 6.66160996 9.60495998 1.43454004 0.04696450 -0.01523766 -0.09597557 -76 -Lattice="11.605 0.0 0.0 0.0 8.168 0.0 -3.3363656 0.0 11.31121185" Properties=species:S:1:pos:R:3:forces:R:3 subset=molcrystals energy=-474.34442273 stress="0.0007940024610799764 -0.0 0.002300530922838941 -0.0 -0.004512122250535838 -0.0 0.002300530922838941 -0.0 0.00269457546936638" free_energy=-474.34442273 dataset=MAD pbc="T T T" -C 2.81665995 7.10832003 5.41282004 -0.26540937 0.16975064 -0.02426786 -C 7.12016002 3.02432003 0.24278905 0.26540937 0.16975064 0.02426786 -C 5.45197997 1.05967997 5.89839000 0.26540937 -0.16975064 0.02426786 -C 1.14846997 5.14367997 11.06839995 -0.26540937 -0.16975064 -0.02426786 -C 1.08101001 0.18071104 5.69954003 -0.00781296 -0.03242385 0.04438939 -C 5.51944000 4.26470998 11.26730003 0.00781296 -0.03242385 -0.04438939 -C 7.18763003 7.98729002 5.61167001 0.00781296 0.03242385 -0.04438939 -C 2.74918996 3.90329002 0.04393433 -0.00781296 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energy=-1055.24251866 stress="0.0026624262672551415 -0.0 -0.0006748935641440612 -0.0 -0.0010391707995143903 -0.0 -0.0006748935641440612 -0.0 0.0046569375642708175" free_energy=-1055.24251866 dataset=MAD pbc="T T T" -C 0.24415804 2.83562004 7.03153998 -0.21063000 -0.09694893 0.05814803 -C 9.88820000 2.83562004 0.40363897 0.21063000 -0.09694893 -0.05814803 -C 5.69176000 7.55987004 7.03153998 -0.21063000 -0.09694893 0.05814803 -C 4.44060000 7.55987004 0.40363793 0.21063000 -0.09694893 -0.05814803 -C 9.12535998 6.61287996 7.83880007 0.21063000 0.09694893 -0.05814803 -C -0.51868100 6.61287996 14.46670004 -0.21063000 0.09694893 0.05814803 -C 3.67775998 1.88862996 7.83880007 0.21063000 0.09694893 -0.05814803 -C 4.92891998 1.88862996 14.46670004 -0.21063000 0.09694893 0.05814803 -C 9.74257997 2.05016000 8.97840998 0.00820130 0.02012000 -0.21678742 -C -1.13590004 2.05016000 13.32709995 -0.00820130 0.02012000 0.21678742 -C 4.29497005 6.77441000 8.97840998 0.00820130 0.02012000 -0.21678742 -C 4.31169996 6.77441000 13.32709995 -0.00820130 0.02012000 0.21678742 -C -0.37305797 7.39834000 5.89191996 -0.00820130 -0.02012000 0.21678742 -C 10.50539998 7.39834000 1.54323996 0.00820130 -0.02012000 -0.21678742 -C 5.07454001 2.67409000 5.89193007 -0.00820130 -0.02012000 0.21678742 -C 5.05781001 2.67409000 1.54323996 0.00820130 -0.02012000 -0.21678742 -C 8.65827998 0.88403700 4.44723004 -0.05402678 -0.04142212 -0.02241087 -C 1.47407004 0.88404002 2.98793998 0.05402678 -0.04142212 0.02241087 -C 3.21067998 5.60829002 4.44723004 -0.05402678 -0.04142212 -0.02241087 -C 6.92167004 5.60829002 2.98793998 0.05402678 -0.04142212 0.02241087 -C 0.71123197 8.56445998 10.42310005 0.05402678 0.04142212 0.02241087 -C 7.89544003 8.56445998 11.88240007 -0.05402678 0.04142212 -0.02241087 -C 6.15883001 3.84020998 10.42310005 0.05402678 0.04142212 0.02241087 -C 2.44784003 3.84020998 11.88240007 -0.05402678 0.04142212 -0.02241087 -C 9.13891005 1.47057002 6.67674993 -0.03738753 -0.00867854 -0.00916953 -C 0.99343798 1.47057002 0.75839705 0.03738753 -0.00867854 0.00916953 -C 3.69131005 6.19482002 6.67674993 -0.03738753 -0.00867854 -0.00916953 -C 6.44103995 6.19482002 0.75839794 0.03738753 -0.00867854 0.00916953 -C 0.23060101 7.97792998 8.19358998 0.03738753 0.00867854 0.00916953 -C 8.37606996 7.97792998 14.11190003 -0.03738753 0.00867854 -0.00916953 -C 5.67820003 3.25367998 8.19358998 0.03738753 0.00867854 0.00916953 -C 2.92846996 3.25367998 14.11190003 -0.03738753 0.00867854 -0.00916953 -C 7.21891004 9.20289002 3.33269003 0.23617295 0.17905130 0.06636873 -C 2.91345000 9.20289002 4.10247999 -0.23617295 0.17905130 -0.06636873 -C 1.77131004 4.47864002 3.33269003 0.23617295 0.17905130 0.06636873 -C 8.36105000 4.47864002 4.10247999 -0.23617295 0.17905130 -0.06636873 -C 2.15060994 0.24561499 11.53760005 -0.23617295 -0.17905130 -0.06636873 -C 6.45605999 0.24561196 10.76790006 0.23617295 -0.17905130 0.06636873 -C 7.59820994 4.96985998 11.53760005 -0.23617295 -0.17905130 -0.06636873 -C 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0.01329793 0.05124153 -0.01541954 -N 4.88720003 2.54632001 7.33879998 -0.01329793 0.05124153 0.01541954 -N 5.24515999 2.54632001 0.09638403 0.01329793 0.05124153 -0.01541954 -84 -Lattice="10.267 0.0 0.0 0.0 12.429 0.0 -0.52687767 0.0 7.55364706" Properties=species:S:1:pos:R:3:forces:R:3 subset=molcrystals energy=-575.7013684 stress="0.005243956965122132 -0.0 -0.0006826390647579721 -0.0 0.0042531615375822115 -0.0 -0.0006826390647579721 -0.0 -0.0013855294610974765" free_energy=-575.7013684 dataset=MAD pbc="T T T" -C 4.91996001 0.64546904 2.19633996 0.10678752 0.04348172 -0.05483142 -C 5.08359996 6.85995997 1.58048002 -0.10678752 0.04348172 0.05483142 -C 4.82016004 11.78350001 5.35730000 -0.10678752 -0.04348172 0.05483142 -C 4.65651998 5.56902996 5.97316002 0.10678752 -0.04348172 -0.05483142 -C 4.86701999 11.70430006 1.71441003 0.11659646 -0.05530147 0.02781503 -C 5.13653998 5.48981995 2.06241003 -0.11659646 -0.05530147 -0.02781503 -C 4.87309996 0.72467906 5.83923000 -0.11659646 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0.01260796 -C 8.31317002 5.08129003 5.52229000 0.18164719 -0.08994366 -0.01260796 -C 2.47898004 11.67409995 2.10320002 0.08032609 0.07448939 0.01443074 -C 7.52458003 5.45963003 1.67362003 -0.08032609 0.07448939 -0.01443074 -C 7.26114003 0.75486898 5.45044998 -0.08032609 -0.07448939 -0.01443074 -C 2.21554002 6.96936997 5.88002000 0.08032609 -0.07448939 0.01443074 -F 8.75014003 2.19056004 0.88278703 -0.02207796 -0.24718187 0.22900424 -F 1.25341997 8.40504998 2.89403998 0.02207796 -0.24718187 -0.22900424 -F 0.98998004 10.23840006 6.67086003 0.02207796 0.24718187 -0.22900424 -F 8.48670000 4.02393996 4.65961003 -0.02207796 0.24718187 0.22900424 -F 8.20755234 10.69810005 7.51980589 -0.03512303 0.12313764 0.33613698 -F 1.26914001 4.48358998 3.81066002 0.03512303 0.12313764 -0.33613698 -F 1.53257767 1.73091002 0.03384291 0.03512303 -0.12313764 -0.33613698 -F 8.47099000 7.94539995 3.74298002 -0.03512303 -0.12313764 0.33613698 -F 8.95745000 10.38510004 2.13139001 -0.08029690 0.19243003 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2.10258002 7.51782005 1.43671090 0.57789170 -0.97247180 -C 4.59508003 1.23621003 1.81053998 -0.04603317 -0.29340950 0.37777313 -C 4.13217003 4.64232003 4.00636999 -1.30060403 -0.45405635 -1.67876496 -C 0.85942701 5.94491002 10.83500001 -0.10046042 -0.43312243 -1.17238346 -C -0.86086402 1.81034000 6.64768005 -0.97403127 -0.54776200 0.16935834 -C 3.43448003 1.58918999 1.00631999 -0.95768425 -0.19172997 -0.63564762 -C 5.33670001 5.09455002 4.65533995 -0.50111037 -1.12222652 -0.58937892 -C 1.33954999 5.99293997 8.15241999 -0.99169146 0.82519029 -0.17226714 -C -1.25926000 2.55100002 9.32476998 -0.92235392 -1.24358398 1.41532028 -C 3.13623000 0.98023401 3.70212003 -0.88653318 2.37159556 -0.29560218 -C 5.42316002 4.45829997 1.94886004 0.61850161 -0.80186731 1.01429660 -C 2.52666003 6.27157000 9.01254996 -1.33288548 -0.85640624 1.30074265 -C 4.17968997 2.66363999 8.29625005 -0.52479921 -0.09147795 -0.89169909 -C 1.98863997 0.64344599 2.75585002 -1.62128594 0.43435894 0.06109147 -C 0.05104749 4.00369002 2.88174999 -1.53703474 1.81538727 0.47854256 -H 1.19859998 4.92871001 8.09371004 -0.21699048 -0.77786241 -0.34489359 -H -1.37809003 1.56509999 9.91615003 0.41251303 0.95284797 -0.99342497 -H 3.05033004 2.15990998 3.84227997 0.13426736 -2.04723817 0.35677405 -H 5.53988001 5.54270002 1.81220000 0.03096590 -0.10613161 -0.40301389 -H 1.52500000 6.43159997 7.19564995 0.14593880 0.02336948 -0.95643731 -H -1.39058002 3.30991001 10.12040005 -0.00451941 0.05603247 -0.47379388 -H 3.14688001 0.42569799 4.63488996 -0.55657596 0.03910710 0.27033587 -H 5.50738999 3.85601999 1.03595995 -0.37873325 0.44240582 -0.04367096 -H 2.78168002 0.20566900 8.96035998 0.37919935 0.82572400 0.21356039 -H 4.08777001 3.70873000 7.98998998 -0.01050397 0.37813840 0.00203288 -H 1.82087997 6.63998997 2.56812003 0.19199194 1.12668227 0.38317254 -H -0.04606196 2.96119000 3.17666995 -0.22709580 -0.23396444 0.24079973 -H 3.35070000 5.65323997 8.64399997 0.08589768 0.02873328 0.30403795 -H 3.13887999 2.31825002 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-C 0.82102202 11.08400002 2.55940002 -0.64904453 -0.26893942 0.51348030 -C 3.94743005 4.20744994 3.51435001 -1.20589481 -0.94642548 -0.37775057 -C 7.47056002 9.74615997 1.58808999 1.20589481 0.94642548 -0.37775057 -C 9.66051997 2.76862001 3.49577002 -1.23117346 0.93245378 -0.37049673 -C 1.75751999 11.18499994 1.56952002 1.23117346 -0.93245378 -0.37049673 -C 3.15946998 5.37507002 3.59184998 -1.26113031 -0.59503351 -0.49380647 -C 8.25853995 8.57855007 1.66559998 1.26113031 0.59503351 -0.49380647 -C 8.86759000 1.60551001 3.58942002 -1.24918879 0.58970954 -0.51030862 -C 2.55041000 12.34810004 1.66317002 1.24918879 -0.58970954 -0.51030862 -C 3.54264996 6.15996002 0.76441101 0.32040333 0.68258687 0.65609099 -C 7.87535998 7.79366998 2.69066998 -0.32040333 -0.68258687 0.65609099 -C 9.25171002 0.82835602 0.76666199 0.33674822 -0.66880700 0.66767575 -C 2.16625002 13.12529993 2.69290998 -0.33674822 0.66880700 0.66767575 -H 3.81286001 3.41521002 2.78275001 -0.28107701 -0.17449026 0.20127974 -H 7.60513006 10.53840003 0.85649500 0.28107701 0.17449026 0.20127974 -H 9.51370002 3.56172003 2.76712000 -0.26499438 0.17099566 0.20276503 -H 1.90436997 10.39190006 0.84086399 0.26499438 -0.17099566 0.20276503 -H 2.41624999 5.68127005 2.86269998 -0.27100279 -0.24763106 0.24387707 -H 9.00177000 8.27235004 0.93645199 0.27100279 0.24763106 0.24387707 -H 8.12524005 1.29100996 2.86318998 -0.27835922 0.25820182 0.24033548 -H 3.29275001 12.66259995 0.93693701 0.27835922 -0.25820182 0.24033548 -H 6.15437998 2.70001002 3.51036498 -0.38809069 0.18039375 1.62152431 -H 5.26358999 11.25360003 1.58408998 0.38809069 -0.18039375 1.62152431 -H 0.45759999 4.27438996 3.48274999 -0.39276559 -0.17926714 1.62101859 -H 10.96048097 9.67915994 1.55649999 0.39276559 0.17926714 1.62101859 -N 3.08552005 7.49588997 0.98505100 0.12945585 0.14581149 -0.27555617 -N 8.33250004 6.45772999 2.91131002 -0.12945585 -0.14581149 -0.27555617 -N 8.79079002 13.44850103 0.99628501 0.14443706 -0.15394017 -0.28974916 -N 2.62712001 0.50509995 2.92253000 -0.14443706 0.15394017 -0.28974916 -O 6.35203995 2.56546997 1.77897000 -0.01601432 0.46839975 -1.22248238 -O 5.06591997 11.38810003 3.70520001 0.01601432 -0.46839975 -1.22248238 -O 0.65889202 4.40966997 1.75121998 -0.00984302 -0.45863035 -1.20716665 -O 10.75920001 9.54384002 3.67746998 0.00984302 0.45863035 -1.20716665 -O 2.31062001 7.95762994 0.11486001 -0.24892164 0.03557679 1.15656459 -O 9.10741002 5.99600006 2.04111999 0.24892164 -0.03557679 1.15656459 -O 8.01435003 12.98490006 0.12866002 -0.25105728 -0.04062962 1.15984131 -O 3.40354994 0.96877403 2.05490000 0.25105728 0.04062962 1.15984131 -O 3.53574001 8.11959998 1.97848000 0.16611911 -0.08110500 -0.85962767 -O 7.88229002 5.83401997 0.05224002 -0.16611911 0.08110500 -0.85962767 -O 9.24087000 12.82850002 1.99182001 0.16383881 0.07646597 -0.85187849 -O 2.17702005 1.12509998 0.06557001 -0.16383881 -0.07646597 -0.85187849 -S 4.76681005 5.43314002 1.71518000 1.93575209 1.62642989 -0.75482444 -S 6.65118995 8.52047002 3.64141998 -1.93575209 -1.62642989 -0.75482444 -S 10.48500005 1.55865005 1.70449001 1.90240176 -1.65346838 -0.73423664 -S 0.93297095 12.39490000 3.63074001 -1.90240176 1.65346838 -0.73423664 -112 -Lattice="7.166 0.0 0.0 -2.36299698 11.24336988 0.0 0.01338798 -1.54469614 12.47975799" Properties=species:S:1:pos:R:3:forces:R:3 subset=molcrystals energy=-683.73172313 stress="-0.011145996320357742 0.0012607158435450315 -0.000983476234482325 0.0012607158435450315 0.00011375170978902353 -0.009702297685656006 -0.000983476234482325 -0.009702297685656006 -0.0073098512535728554" free_energy=-683.73172313 dataset=MAD pbc="T T T" -C 1.06088999 1.75886003 7.90886005 -0.61365373 2.08405458 0.57329924 -C 3.67266003 8.03574004 4.60779996 0.65780597 -0.97520697 -0.06147346 -C 1.04189996 1.46852001 9.30502000 0.81173473 0.52467523 -1.43770924 -C 3.58627998 8.37360003 3.25493004 -0.48812707 0.54885686 0.69018760 -C 0.86173699 2.51724999 10.21930005 0.45258126 -0.63555475 1.65194654 -C 3.95582997 7.49613005 2.27042003 0.45503448 -1.11962715 -0.80578171 -C 0.44616199 3.79817005 9.78089002 -0.28762374 -0.92767310 -1.21462163 -C 4.39495997 6.22709004 2.62527995 0.27197911 -1.19744662 0.70198533 -C 0.32318299 3.93702997 8.39014005 0.50621038 0.93217022 -1.16345267 -C 4.40732998 5.92173995 3.98328005 0.56375424 0.27120500 0.21555344 -C 1.49164000 0.71901605 6.97611995 -1.18926154 -0.49019088 -1.14250945 -C 3.31646999 9.00235998 5.62008005 -1.06946643 1.03917058 1.68753444 -C 1.14600997 2.26478006 11.67059993 -1.38266877 -3.41678953 -1.00765638 -C 3.80081999 7.83865996 0.89670506 -0.17913605 -0.14335515 -1.74457687 -C 1.39649002 2.50537995 1.14918004 -1.14755910 -1.15298148 -1.49218660 -C 3.14693998 7.68774003 11.55119997 0.36447316 -0.89357430 0.83288010 -C 0.78120797 1.17406003 1.58534996 -1.15350526 0.85089612 1.13427821 -C 4.29600002 8.42187997 10.89799996 0.43796841 0.16446577 1.37608950 -C 0.07656833 4.81978003 10.78920005 1.15308483 0.11188523 0.81675427 -C 4.77122002 5.21656000 1.58233996 0.30994971 1.63834352 -1.03070762 -C 4.63365997 1.43389005 10.26459995 0.79146401 -1.39357454 0.53938845 -C 0.20140803 8.24268996 2.28591003 1.32301620 0.60325483 -1.97531417 -C 4.79300997 1.27360000 8.85788999 0.27480508 -1.62134486 -0.08096833 -C 0.00484826 8.44573996 3.70333998 0.18939642 -1.63911308 -0.45614717 -C 4.33961003 2.31851999 8.05214003 -0.52929934 2.10183869 -0.48965282 -C 0.41084803 7.24038996 4.46980004 0.29257678 0.00168800 -0.19293623 -C 3.87589996 3.58695004 8.65544997 1.41447943 -0.57316605 -1.96378341 -C 0.92319798 6.02030003 3.84468996 -0.26399989 0.57979257 0.68189775 -C 3.97001996 3.65037001 10.00090004 -0.27317789 0.93152252 1.42466789 -C 1.04911003 6.04146000 2.48195006 -0.19716947 0.82252231 -0.81314911 -C 5.04716000 0.20849896 11.07199998 -1.93721075 0.86760312 0.84374301 -C 0.11397804 9.47622997 1.32921004 -0.97964794 -3.34540766 0.94857331 -C 4.53535998 2.18812002 6.65988001 -0.08633197 1.55824515 -1.72050120 -C 0.33278804 7.23880994 5.86910002 -1.44292553 0.62963168 -0.13719873 -C 5.33162997 1.04565003 4.66604998 0.91131993 2.35173944 0.54067799 -C -0.57592100 8.01693002 7.95912003 0.23698519 0.75362441 0.59864265 -C 4.13166001 0.91451704 3.79551996 -0.71351914 1.80578807 1.56933942 -C 0.60797200 8.48629000 8.74797003 -0.03858789 0.16141172 1.50144755 -C 3.51753001 4.79269996 7.77431004 0.17466361 -0.36193710 -0.11376519 -C 1.27279000 4.74656995 4.61029004 -0.38408977 -0.93136265 0.22343344 -F 6.45463003 1.40962999 1.60011002 1.50784559 -0.40215257 -0.23231831 -F -1.70343000 7.60202994 10.67570002 -0.88413724 0.24826002 0.02308713 -F 3.33480999 2.18119004 3.91338005 0.46133103 -1.48916906 0.04079582 -F 1.78295003 7.72459997 8.52161006 -0.15199725 -0.04024512 -0.01497381 -H 1.35894996 0.14575506 10.61169996 0.22588958 0.09527852 0.26966478 -H 3.02084000 9.52614997 1.86946001 -0.04118242 0.35020499 -0.05916502 -H 1.06097002 5.52018999 12.38319998 0.20398797 -0.21059101 -0.09769376 -H 3.91559801 2.90810386 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0.07506487 0.06772406 0.09414193 0.71479878 -H 0.74925998 3.28704002 1.54678002 0.19368699 0.22217083 0.63612626 -H 3.04811999 6.71971997 11.00270001 -0.24566084 0.46311912 0.24464630 -H 2.45430000 2.70801005 1.35625005 -0.00328873 -0.30321004 0.40735930 -H 2.26502000 8.31160997 11.30289996 0.06783933 -0.33729638 0.50351682 -H 0.94615300 0.31269798 0.92501302 -0.01436732 0.39366708 -0.05911044 -H 4.67539004 9.30661995 11.44390001 -0.22677452 -0.26979650 -0.03411727 -H 0.99265000 0.91056998 2.63732005 0.11766661 0.02832413 -0.29046577 -H 3.80969000 8.74073003 10.00009996 0.48508613 0.25931571 -1.43833764 -H -0.42038201 5.67028996 10.30870004 -0.34309828 -0.07244783 0.25355305 -H 5.31818998 4.42285998 2.02578994 0.45752425 -1.26822543 0.63401024 -H -0.52106002 4.29838000 11.58719996 -0.12911142 0.73136124 -0.63622879 -H 5.53195997 5.72578998 0.88150596 -0.86815477 -0.54056400 0.51257029 -H 3.71997000 4.60466002 10.54230002 0.14862768 -0.97041571 -0.44071923 -H 1.58361002 5.28801996 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9.85644996 0.36282189 -0.16140746 -1.04012811 -H 3.55692999 0.06012621 4.07075004 -1.17283083 -0.49665047 0.55114943 -H 0.80802703 9.50902002 8.46720006 0.49763071 0.59671317 -0.05711782 -H 2.78999001 4.39428997 7.05192998 0.19673973 0.10882448 -0.45520109 -H 1.72993001 4.79867995 5.60214002 0.29045907 0.97564435 0.04249426 -H 2.98582998 5.53002001 8.32959001 -0.91019421 0.42291766 1.08578813 -H 1.95669001 4.11551999 4.05622997 0.65651422 0.27052901 -0.72827371 -N 0.73518301 3.02361999 7.46707999 -0.22994700 -2.00989829 1.04383037 -N 4.09973004 6.82153999 4.94006003 -0.08411414 -0.06428968 0.17735400 -N 1.21944002 1.00438004 12.15099998 0.64534905 3.13791549 -1.05779787 -N 3.23008998 8.94160998 0.54760604 0.18318156 0.98381223 -1.36903896 -N 4.31390000 2.58239999 10.79409998 -0.50151940 0.56195117 0.62489379 -N 0.69456402 7.13625997 1.70576003 -0.17378764 0.11762543 1.27016562 -N 5.03151998 1.10837003 6.10878999 0.02424738 -0.25554184 -0.13405363 -N -0.32649401 8.17749996 6.53579003 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dataset=MAD pbc="T T T" -C 0.71558897 0.90488201 0.63409300 0.87435623 -0.40513784 -0.13870506 -C 8.03700997 2.82040001 4.30782999 -0.87427039 -0.40558419 0.13806234 -C 5.52653005 2.92610998 9.24971996 -0.87372021 0.40597237 0.13850234 -C -1.79484997 1.01058999 5.57604001 0.87400506 0.40580913 -0.13829582 -C 10.62500002 2.97247999 0.76782897 -0.80463157 0.14604878 -0.12235983 -C -1.87243000 1.05694999 4.17408997 0.80354109 0.14718537 0.12223571 -C -4.38286007 0.85853001 9.11598005 0.80361458 -0.14710375 0.12230362 -C 8.11457997 2.77404001 5.70977004 -0.80359720 -0.14693628 -0.12164416 -C 5.39158001 1.05155000 0.96502798 0.57434220 0.18158544 0.57615369 -C 3.36095003 2.96710000 3.97682998 -0.57401154 0.18151453 -0.57586725 -C 0.85057497 2.77945999 8.91880999 -0.57438950 -0.18168306 -0.57628001 -C 2.88110000 0.86400899 5.90689997 0.57451023 -0.18217867 0.57627960 -C -0.32605403 2.81710999 9.68522004 -0.37568876 -0.37849708 -0.79111282 -C 4.05771999 0.90166799 5.14046996 0.37553068 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subset=molcrystals energy=-894.88008024 stress="-0.0006277619439346147 -9.218109794053488e-06 -0.002143416234775207 -9.218109794053488e-06 0.0014488602067111128 -6.398200964186733e-05 -0.002143416234775207 -6.398200964186733e-05 0.005157892377604216" free_energy=-894.88008024 dataset=MAD pbc="T T T" -C 4.92178004 0.97533501 1.56574996 -0.03779096 0.31975830 0.19884908 -C 14.31439999 3.75234997 4.75171003 0.03987753 0.31723725 -0.19473904 -C 12.30000008 4.58266999 11.09920001 0.03779096 -0.31975830 -0.19884908 -C 2.90733994 1.80565003 7.91324006 -0.03987753 -0.31723725 0.19473904 -C 5.26739008 1.48244999 4.01866997 -0.05827667 -0.03064293 -0.12824925 -C 13.96689991 4.26542001 2.29966999 0.05795573 -0.03583441 0.12882150 -C 11.95440002 4.07555001 8.64628000 0.05827667 0.03064293 0.12824925 -C 3.25489998 1.29257999 10.36529999 -0.05795573 0.03583441 -0.12882150 -C 6.19320996 0.89189798 5.13724996 -0.18702124 0.10281712 0.33683538 -C 13.03820008 3.67858998 1.18144005 0.18751447 0.09985822 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0.17390455 -C 0.64592309 1.28327000 3.22836003 0.18339171 -0.26639959 -0.02681609 -C 18.59130003 4.05711001 3.10261004 -0.18158561 -0.26611101 0.02323135 -C 16.57589990 4.27473000 9.43659006 -0.18339171 0.26639959 0.02681609 -C -1.36955011 1.50088999 9.56234005 0.18158561 0.26611101 -0.02323135 -C 1.65780993 1.04525999 2.28497004 -0.18040870 0.05696481 0.26502858 -C 17.57469998 3.81860000 4.04075003 0.18468855 0.05678438 -0.26428649 -C 15.56399991 4.51274001 10.38000006 0.18040870 -0.05696481 -0.26502858 -C -0.35285702 1.73940000 8.62420006 -0.18468855 -0.05678438 0.26428649 -C -1.40401004 1.59331003 5.17357999 0.24710283 -0.09805693 0.00775416 -C 20.65199992 4.36597002 1.16704001 -0.24950587 -0.09826862 -0.01020671 -C 18.62579993 3.96468997 7.49136997 -0.24710283 0.09805693 -0.00775416 -C -3.43021004 1.19202998 11.49789996 0.24950587 0.09826862 0.01020671 -F 9.16481999 2.50731001 4.61337995 -0.28508576 0.18314561 -0.10684590 -F 10.06650003 5.29314001 1.70364994 0.28490398 0.18246037 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-0.19458081 0.05861051 -76 -Lattice="8.6831 0.0 0.0 0.0 9.8249 0.0 -3.43291586 0.0 9.05339486" Properties=species:S:1:pos:R:3:forces:R:3 subset=molcrystals energy=-452.41419494 stress="0.0034953054034727806 -0.0 0.001549255436495257 -0.0 0.005093116672695865 -0.0 0.001549255436495257 -0.0 0.0009961412863477481" free_energy=-452.41419494 dataset=MAD pbc="T T T" -C 1.95706998 5.97600997 1.43923004 -0.13895300 0.06419208 -0.07407126 -C 3.29312002 1.06355997 7.61416998 0.13895300 0.06419208 0.07407126 -C 0.67726004 5.23104999 1.81727998 0.08943625 0.01308796 0.14466488 -C 4.57291997 0.31860402 7.23612004 -0.08943625 0.01308796 -0.14466488 -C 0.38669003 4.33908004 3.97895998 0.12625568 0.14379005 -0.07408449 -C 4.86348999 9.25153004 5.07444004 -0.12625568 0.14379005 0.07408449 -C -0.87248700 5.15472005 3.68499000 0.00489007 -0.13813668 -0.11918307 -C 6.12266997 0.24226798 5.36841002 -0.00489007 -0.13813668 0.11918307 -C -0.35816999 6.08887999 2.56843001 -0.09986480 -0.05672145 -0.11806720 -C 5.60834996 1.17642999 6.48496005 0.09986480 -0.05672145 0.11806720 -C -2.54985003 6.58042995 7.97274000 0.08406448 0.05231730 0.10997683 -C 7.80003003 1.66797995 1.08064997 -0.08406448 0.05231730 -0.10997683 -C 4.65482003 3.46535001 2.68280001 0.08763174 0.09300793 0.04502991 -C 0.59536701 8.37780001 6.37060001 -0.08763174 0.09300793 -0.04502991 -C 5.56169998 7.93614000 0.90879200 0.07384666 -0.02206469 0.07532256 -C -0.31151900 3.02369000 8.14459996 -0.07384666 -0.02206469 -0.07532256 -C 3.08231003 5.57076998 6.24319004 -0.06857836 -0.10988994 -0.07198020 -C 2.16786998 0.65831605 2.81020998 0.06857836 -0.10988994 0.07198020 -C 6.67516004 7.70116995 1.89279000 0.17233323 0.02793672 0.15632974 -C -1.42498002 2.78871995 7.16061002 -0.17233323 0.02793672 -0.15632974 -C 5.51648999 4.56882000 3.23036002 0.06879070 0.18722103 0.09749831 -C -0.26630702 9.48128002 5.82304000 -0.06879070 0.18722103 -0.09749831 -C 2.30258997 4.58399996 5.42155001 -0.08079509 -0.17357648 -0.07186253 -C 2.94758996 9.49644996 3.63185001 0.08079509 -0.17357648 0.07186253 -H 2.66057005 5.27763996 0.96336396 -0.00934563 0.04540186 0.01603091 -H 2.58961999 0.36519202 8.09002999 0.00934563 0.04540186 -0.01603091 -H 2.42413006 6.39162004 2.34373996 0.00666953 0.00488477 -0.03947733 -H 2.82605003 1.47917004 6.70965001 -0.00666953 0.00488477 0.03947733 -H 0.20982200 4.77204000 0.93265901 0.01294236 0.00008175 0.02676768 -H 5.04036004 9.68449000 8.12074001 -0.01294236 0.00008175 -0.02676768 -H 0.21863599 3.36788003 4.45744005 0.02025290 0.03845124 -0.02032753 -H 5.03155001 8.28033003 4.59595997 -0.02025290 0.03845124 0.02032753 -H -1.28273004 5.67576996 4.55551004 -0.00815538 -0.02616425 -0.02830978 -H 6.53291005 0.76332399 4.49788998 0.00815538 -0.02616425 0.02830978 -H 0.10765701 6.97941001 3.01175005 -0.05256373 0.01202000 -0.02242539 -H 5.14253004 2.06696001 6.04164997 0.05256373 0.01202000 0.02242539 -H -1.91462996 5.78465000 7.55929002 -0.02974090 0.05373154 0.00997836 -H 7.16482000 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0.10579517 0.01008211 0.00411637 -0.04025997 -H 5.26752003 8.99073003 0.93243901 -0.00744215 -0.04248051 0.00634015 -H -0.01734016 4.07828003 8.12096001 0.00744215 -0.04248051 -0.00634015 -H 4.02591005 5.11301001 6.55342997 -0.04103457 0.01317527 -0.01640314 -H 1.22427004 0.20055500 2.49996000 0.04103457 0.01317527 0.01640314 -H 2.49554000 5.84517000 7.13310997 0.01671203 -0.01750574 -0.01825607 -H 2.75464000 0.93271804 1.92028000 -0.01671203 -0.01750574 0.01825607 -H 3.26408995 6.48537002 5.66406004 -0.00575120 -0.04147485 0.02424744 -H 1.98609001 1.57292002 3.38933003 0.00575120 -0.04147485 -0.02424744 -O 7.28138996 6.49177998 1.64862999 0.01477607 0.20715558 0.22593732 -O -2.03121004 1.57932998 7.40477003 -0.01477607 0.20715558 -0.22593732 -O 6.84528002 4.20886003 3.16057002 -0.16097822 0.24240580 0.09363695 -O -1.59510001 9.12131003 5.89283000 0.16097822 0.24240580 -0.09363695 -O 1.20305997 5.19091999 4.84329999 0.12633437 -0.29346377 0.01303526 -O 4.04713002 0.27846596 4.21008998 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0.00951828734236889 0.010956070624245626 0.002075286448968261 9.978860502918157e-05 0.002075286448968261 -0.011816134191589372" free_energy=-315.4692942 dataset=MAD pbc="T T T" -C 5.53385998 7.44106000 1.55199997 -1.16173991 -2.69474531 0.66409797 -C 5.79021999 4.28876998 5.50579999 -0.22786665 -0.70948046 0.80729125 -C 8.58378002 9.45111000 7.03777002 -0.23112173 0.23129664 -1.01392218 -C 2.80580997 2.31307997 0.00868350 0.79821833 -0.13769226 0.66490671 -C 2.80460999 4.28032000 4.06759999 -0.10311782 0.35940658 -0.30830723 -C 8.60975003 7.68344001 3.04352998 -1.45166889 -3.61234791 -0.00141049 -C 9.94109997 5.60383998 5.80898003 -0.49622199 -0.87054547 1.35369824 -C 1.28499000 6.18797996 1.36104998 1.46608222 -0.08229874 0.14550407 -H 8.96876001 9.15191997 6.02602997 -0.55697639 -0.19078678 1.10172857 -H 2.75540003 2.76500003 1.00774003 -0.48050924 -0.08838333 -0.31874187 -H 9.61691003 5.86691996 6.82872999 0.15336294 0.09262251 -0.38541786 -H 1.71801998 5.82368005 0.42694602 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0.44905723 -0.95428872 -N 5.07081998 5.33325000 0.73968700 0.03855987 0.97758317 1.08895732 -N 6.12159003 6.41222002 6.11516000 -0.34321118 -0.47036365 0.37462668 -N 6.19400000 7.17269998 0.37618799 1.07721419 1.37401474 -1.31617031 -N 5.26743004 4.51103001 6.86135002 0.30188165 -0.75399299 -2.19731215 -N 8.53273997 3.56025996 6.89209999 -0.05411061 -0.79547143 0.01256414 -N 2.89919000 8.12727995 0.29607498 0.45366924 1.23924179 -0.42776875 -N 9.05982997 3.24073001 5.78780996 0.54159666 0.91737328 0.00676638 -N 2.25742004 8.52304998 1.29324000 -0.22848064 -0.54825833 0.86033662 -N 9.76773002 4.32208998 5.29797000 0.17614763 -0.03117244 -0.91861403 -N 1.59054002 7.47867003 1.86577001 -0.47635371 -0.29940114 -0.75723820 -N 3.01614003 6.28852000 5.06974997 0.44171083 1.25250754 -0.99815684 -N 8.32105002 5.49696997 2.23525000 0.04717076 1.53703079 -0.66700182 -N 3.31406001 5.55142998 3.94924003 0.10949555 -1.22843755 0.07497339 -N 8.03650004 6.39913999 3.22385003 -0.84778539 -0.15698766 1.54353310 -N 7.25933002 2.66970996 1.77232000 0.39998143 0.57797595 0.52523269 -N 4.12204003 9.10689997 5.40209002 0.37624048 -0.79758634 0.30997565 -N 5.88913003 2.71958997 2.28667998 0.03738578 -0.74084466 -1.92828636 -N 5.41631998 9.03866999 4.74503999 -0.34471036 2.00160551 -0.39402009 -O 5.70907998 8.46794000 2.25395998 -0.34923417 0.48891498 -0.40736476 -O 5.74584002 3.16679999 4.87211998 0.13943712 1.35011039 1.04501704 -O 2.96262998 3.34168997 3.28453997 -0.21888355 -0.58712978 0.05876724 -O 8.43210000 8.65279998 3.74741000 0.29082351 1.78966889 0.85913892 -124 -Lattice="9.3608 0.0 0.0 0.0 11.0691 0.0 -4.54187339 0.0 12.2782792" Properties=species:S:1:pos:R:3:forces:R:3 subset=molcrystals energy=-832.68488188 stress="0.0029431315616411224 -0.0002444388870213628 0.013506767830125112 -0.0002444388870213628 0.017173582196113396 0.0005292886995046582 0.013506767830125112 0.0005292886995046582 0.001596170501304072" free_energy=-832.68488188 dataset=MAD pbc="T T T" -C -0.70605904 10.92690003 9.01261006 1.57217659 -1.05342960 0.91160692 -C -1.53852997 5.23913000 9.23700003 -0.56525711 0.03775954 -1.35068901 -C 5.31475997 0.24222002 3.24432999 0.47201117 1.09520355 -0.49951183 -C 6.35188000 5.92429998 3.03593002 0.21326904 -0.39135492 1.10352304 -C 0.53701100 1.40622001 10.46080006 -0.34603336 -0.74883676 -1.10011580 -C -2.85000003 6.85914005 7.87065998 0.84112007 -2.59953304 0.74404744 -C 4.29165999 9.66849999 1.80337999 -0.15948823 2.29192648 -0.78675320 -C 7.45812997 4.17762999 4.44188004 0.31981271 1.45683434 0.27113948 -C 0.92922701 10.33039996 10.84989995 -0.51900470 -0.98269643 -1.03312547 -C 6.07747003 4.64958996 7.56060998 0.95868449 0.54618338 0.78565910 -C 3.79871999 0.79084901 1.42088004 0.85719817 0.97114568 -1.04796544 -C -1.41199999 6.35421995 4.80004002 0.78216482 0.49443268 0.25058676 -C 0.90205796 8.13648995 10.66130006 -0.07309399 -0.06945837 -0.95721724 -C 6.20669997 2.44554995 7.70094997 -0.14397168 0.23338129 -0.68960902 -C 4.12406003 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0.13536349 1.45174751 -N 2.33271005 2.51281005 0.00464609 1.64576595 0.09908454 -1.30914419 -N 3.95468996 10.46030002 4.11880997 1.05349219 -0.39035936 -1.10375663 -N 9.15217001 3.76130000 7.43694002 -0.91602634 -0.08716984 0.98281770 -N 10.46590000 9.09972000 3.89538001 -0.58324537 1.00298985 -1.26510068 -84 -Lattice="9.287 0.0 0.0 0.0 9.493 0.0 -4.18440101 0.0 12.5276515" Properties=species:S:1:pos:R:3:forces:R:3 subset=molcrystals energy=-494.02176286 stress="-0.0012571512490266391 -0.006225265036647326 -0.0013675184568015888 -0.006225265036647326 0.017312303930730282 -0.0017173565787185904 -0.0013675184568015888 -0.0017173565787185904 -0.0015247885896501033" free_energy=-494.02176286 dataset=MAD pbc="T T T" -C 4.62672004 0.21755497 3.69345997 0.12932002 0.58378205 0.03362408 -C 2.62349998 4.79230002 2.48734002 0.99214879 0.59106809 1.32381454 -C 0.33120803 0.01185998 8.68144000 0.78956895 -0.62135319 1.24230199 -C 2.55527004 4.56186998 10.18199997 -0.51812027 0.10388521 0.05296619 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4.14458003 1.39988999 4.07275003 0.25705444 -0.74973743 0.22816338 -N 3.04679003 6.00019997 2.04597996 0.68204410 -0.78417298 1.37549210 -N 0.62906806 8.19276002 8.61328995 0.39499113 1.03598716 -0.15488630 -N 2.06392000 3.31970001 10.42170004 0.79026764 1.38922798 -0.67702697 -N 5.70450994 0.75470499 5.65942006 0.16784074 -0.99853923 -1.34000338 -N 1.29417002 5.38926002 0.77328595 -0.77579361 -0.72995079 0.95750105 -N -0.76612300 8.73564001 6.93005002 -1.30372990 0.52433776 -0.98874626 -N 3.70979999 3.81868000 11.92300002 1.08083704 0.40786618 0.55128765 -N 4.89736003 6.47804997 4.51762998 -1.31770947 -0.51394215 0.49727975 -N 2.39814003 1.69732998 1.39041999 -2.08015376 -1.05699290 0.43094652 -N 0.27830004 3.27454997 7.82687001 -0.33801198 -0.33533206 -0.44634201 -N 2.72446998 7.83798003 11.18149997 -0.46275464 -0.70833350 0.14805354 -N 4.18040000 9.14233997 2.50551001 1.47271257 -1.55093658 1.40419191 -N 3.14187996 4.11295996 3.59073999 -0.77583327 2.46471459 -1.66444621 -N 0.81707901 0.78439900 9.70553003 -0.15497084 -0.22418419 -0.06240576 -N 2.19744004 5.41174001 9.18905994 -0.68127434 -0.50062105 -0.51195676 -O 4.79538004 1.72746001 5.27011001 0.21160056 0.09438494 0.01691622 -O 2.19027998 6.39399999 1.05370002 -0.13358991 -0.73552354 -0.40623934 -O -0.04470093 7.72434996 7.48734998 -0.02631314 0.44971307 0.24413231 -O 2.88081997 2.83270997 11.47309998 -0.34865721 0.58951258 -0.08013303 -O 4.01779997 7.43200999 5.09830003 -0.82724694 -0.54892255 -0.30554596 -O 3.06722999 2.70454004 0.80183998 1.62773574 -0.02737916 -0.64348544 -O 1.16643002 2.39646997 7.23504997 0.70102857 -0.77692530 -0.62632390 -O 1.93445999 6.92475002 11.88469998 -0.32572012 0.31070152 0.05386032 -104 -Lattice="9.982 0.0 0.0 0.0 11.59 0.0 -5.31013355 0.0 8.56436867" Properties=species:S:1:pos:R:3:forces:R:3 subset=molcrystals energy=-585.39867756 stress="0.0017491414452176235 -0.0012747712914323909 -0.0028698070863773777 -0.0012747712914323909 0.0003336282736001337 -0.0015845849059589524 -0.0028698070863773777 -0.0015845849059589524 -0.0007728128122240042" free_energy=-585.39867756 dataset=MAD pbc="T T T" -C 2.19753997 1.98669000 1.12837998 0.31054911 2.77597432 1.81729023 -C 4.54766997 3.87614001 5.54147001 1.71621375 -0.38203762 0.42077117 -C 2.29068997 9.57970998 7.51841003 -0.98305035 -1.97788337 -0.89435271 -C 0.02647349 7.73626995 3.28774003 0.18538024 -0.29696459 0.09095397 -C 3.56692004 3.65540000 1.85466996 -0.70647418 -0.65985553 -0.86386306 -C 5.52936002 1.87832999 5.74683003 0.64411492 0.75552789 -0.57021196 -C 1.21276000 7.65451003 7.05354004 0.88466213 1.19786375 0.86859960 -C -0.93227595 9.64401999 2.63646998 0.35041141 0.23993279 -0.08550289 -C 2.43528004 3.71832003 2.58628998 -1.52801858 0.29025074 1.91445054 -C 4.50692002 1.94751997 6.63892996 -0.82871940 -1.32718847 0.81749308 -C 2.18261994 7.82507995 6.12860004 0.33611249 0.39705035 -1.83893121 -C 0.18720796 9.47664996 1.84890999 -0.92775321 -1.13311433 1.41549198 -C 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1.58016997 2.66708999 2.15661003 1.97480937 1.73970949 -1.21235076 -N 3.94348997 3.19237997 6.54518001 0.47801385 0.02581204 -1.93070651 -N 2.81105001 9.03971994 6.35279997 -0.39267206 0.43048720 1.77639902 -N 0.75953897 8.27048005 2.25931000 -0.48109118 0.31864426 1.44444217 -N 3.38425995 2.63772997 0.95702700 0.25027787 -1.57137214 -0.86689122 -N 5.59246000 3.09161998 5.09786997 -1.27381455 1.13341158 0.38394244 -N 1.30824998 8.71966997 7.96170004 0.70363175 0.29395120 -2.02637687 -N -1.00881995 8.56454003 3.49716000 -0.09789381 0.25070877 -0.46656450 -36 -Lattice="7.507 0.0 0.0 -3.65392408 6.74371847 0.0 -3.57919077 -2.03173423 7.76242523" Properties=species:S:1:pos:R:3:forces:R:3 subset=molcrystals energy=-210.25465183 stress="-0.02063676660285468 0.007545034431949191 -0.012117050391302278 0.007545034431949191 -0.009436423939609643 0.019281353240927283 -0.012117050391302278 0.019281353240927283 -0.01177626364974605" free_energy=-210.25465183 dataset=MAD pbc="T T T" -C -1.80929998 -1.51485003 7.30255999 0.08183217 -0.73259283 0.25044017 -C 2.22888000 6.18583000 0.35189100 -1.28276783 -0.21138794 1.02813079 -C 1.69843996 1.01091002 0.99692400 0.71479984 -1.56691682 -0.50198926 -C -1.42804003 3.63800999 6.73007003 -0.64202191 -1.24978137 0.30664530 -C 0.60746499 1.71446000 1.76945003 -0.01005675 0.32690093 0.82971324 -C -0.35451104 2.88373001 6.03716001 1.14600243 -0.57640038 -0.82382032 -C 1.41470999 2.72946999 2.68852001 -1.23650555 -0.40724100 -0.80282214 -C -1.10746999 2.03511000 5.03659000 -0.44534899 -1.87662423 0.72506230 -C 2.77202001 2.90653001 2.05943002 -0.58183666 0.54725025 1.17587846 -C -2.51010997 1.78285999 5.60890002 1.25340122 0.38298302 0.61274009 -C 2.80659002 1.96359002 0.94923399 1.75072566 2.17583374 -0.01977132 -C -2.56659001 2.57169998 6.85074003 1.15282812 1.28666369 -0.38350793 -C 3.59943001 3.85262002 2.59260997 0.97142836 -0.92888463 -1.15203623 -C -3.44673999 0.97805200 5.09774999 0.15195641 -0.73171554 0.10848444 -Cl -4.23504000 4.71623998 4.04731998 0.47474275 -0.35945659 -0.64245639 -Cl 4.41212001 -0.06870837 3.75050999 -0.74394490 0.74501332 0.37034152 -Cl -2.33211997 4.11562997 1.81844002 -0.67983564 0.10779546 0.64575526 -Cl 2.60044997 0.77401602 5.95786000 -0.45795114 -0.39519976 -0.27798730 -H -5.52012000 4.12886001 7.07656000 -0.08967194 0.82087984 0.62269147 -H 5.95875000 0.51180898 0.43926501 0.23893964 0.60560368 0.07224084 -H -2.49606002 -0.97410202 6.70277998 -1.19023396 0.48583786 -0.87222116 -H 2.88477996 5.63901001 1.02655000 0.76664011 0.08023576 -0.27609998 -H 2.08424006 0.18704099 1.59823996 0.02393712 -0.39663208 0.49180683 -H -1.76829996 4.29505997 5.97313001 -0.78027432 1.60618166 -0.52078442 -H 0.06633368 1.02154003 2.42771999 -0.02474380 -0.04031313 -0.17129909 -H 0.36796898 3.44974003 5.42872001 -0.06147367 0.44499863 0.47918742 -H -0.12610498 2.21826002 1.16862000 -0.32320198 0.45318250 -0.60608938 -H 0.20621597 2.21859002 6.63946001 0.68214857 -0.56517329 1.26935195 -H 0.92689000 3.69834001 2.86841996 -0.17062977 -0.07533021 -0.34856264 -H -0.59626203 1.10286997 4.70331003 -0.20262273 0.24142282 0.51562085 -H 1.38614999 2.23948998 3.63806000 0.72951157 -0.29948841 1.13450488 -H -1.09554000 2.63141002 4.19419003 -0.84402258 1.20772014 -2.45826156 -N -0.00765912 -0.02695032 7.66735004 -0.53220338 -1.13515532 -0.13048850 -N 0.38506300 4.64209002 0.20309501 -0.49382676 1.05610857 0.58317097 -O -0.49338997 -1.10670999 6.81979000 0.63798884 0.68800110 0.18117333 -O 0.89001601 5.87599001 0.96643203 0.01629144 -1.71431944 -1.41474251 -34 -Lattice="9.67 0.0 0.0 0.55678469 10.69551732 0.0 -4.12353952 -0.77484166 3.13905117" Properties=species:S:1:pos:R:3:forces:R:3 subset=molcrystals energy=-233.150437 stress="0.014658140816131425 3.557164625928862e-05 0.0009074600397514426 3.557164625928862e-05 0.022997536714524005 0.00034154417365469023 0.0009074600397514426 0.00034154417365469023 -0.007640404984743615" free_energy=-233.150437 dataset=MAD pbc="T T T" -C 0.42933801 3.36825997 0.19679399 -2.26740968 -1.15261528 -0.19231784 -C 5.68237994 6.56791996 3.02249001 2.29556135 -1.82683614 -0.31774361 -C 2.93051997 3.45180005 0.20453200 -0.62061930 -0.71966239 -0.00184387 -C 3.21404001 6.41498003 3.11798999 0.02272579 1.79773109 -0.73731055 -C 2.85147004 2.01549005 0.05804241 0.26016450 -0.67511590 0.26334249 -C 3.30211998 7.90381994 3.01382999 -0.10322861 0.31620514 0.79328697 -C -2.51790956 0.54885830 3.12610437 3.44668650 0.02623169 0.08755804 -C 4.54612001 8.60560002 3.00213000 -1.40814990 -0.01599789 0.41308455 -H 5.51426005 3.62347004 0.09420949 -0.43814258 0.06139454 0.18973813 -H 0.40511700 6.53543005 2.78870999 -0.70397610 0.14418572 0.24563560 -H 7.06770951 3.32988167 0.12492884 -0.06887503 -0.07431855 0.02387898 -H -1.24430951 6.72370832 2.70990618 0.94628676 -0.13235408 0.42524072 -H 0.16249047 8.97875834 3.00900618 -0.96890819 0.36543812 -0.20412529 -H 1.87341998 0.21052702 2.92184999 0.09214922 0.24870713 0.48208980 -H 5.13960043 0.59488835 3.07417458 0.04575381 0.67668060 0.31382048 -H -3.00943004 8.39558995 3.02010000 -0.43053856 0.04110829 0.02263966 -H 1.55865996 5.10705002 0.18076101 -0.17051108 -1.36219233 -0.11242742 -H 4.55845001 4.78643997 3.01675000 0.37644433 1.27094106 0.55511575 -N 3.83939002 1.05856999 0.03509290 -0.33126301 2.02817671 -0.63013355 -N 2.30829005 8.82864001 3.09282999 0.67847130 0.19066492 -0.64909590 -N -0.38604295 9.89103004 2.97411999 1.61115730 -2.01109982 0.76641615 -N 2.37948046 -0.68645519 3.05093125 1.08863777 -1.58215261 0.06806284 -N -1.70004480 9.93834703 3.01320516 -1.41344687 -0.63343088 -0.32178617 -N 4.30985998 9.92737996 3.04085000 -0.47977740 0.00757310 -0.42781893 -N 0.46427204 1.93622999 0.09714180 -3.03111734 2.14133380 -0.09304782 -N 5.72780996 7.92457996 3.07246000 0.18879108 0.33563318 -0.28672797 -N 1.61526000 4.00962999 0.19114700 1.26196836 1.71294660 0.26998412 -N 4.50545996 5.87649998 3.13652000 -0.97017047 -1.16312840 -0.60372176 -O 8.96802997 3.96501997 0.28491400 1.67315571 -0.99890679 -0.30130616 -O -2.88644003 5.90778004 2.86162999 -1.47863634 1.14252767 0.48889551 -O 3.95488003 4.12753003 0.33156200 -0.84598758 0.75760705 -0.06109825 -O 2.15846004 5.77318000 3.09730000 0.56362488 -0.26589454 0.04208858 -O 6.18026005 2.91073005 0.11230800 1.18079226 -0.49563755 -0.18224744 -O -0.36988900 7.12574000 2.99503000 -0.00161291 -0.15574326 -0.32812586 -144 -Lattice="16.8872 0.0 0.0 0.0 10.0225 0.0 0.0 0.0 7.7211" Properties=species:S:1:pos:R:3:forces:R:3 subset=molcrystals energy=-880.82897396 stress="0.009620689442031335 0.002716047253159369 -0.0009155514635256373 0.002716047253159369 0.0027869625059005233 0.005318843234489919 -0.0009155514635256373 0.005318843234489919 0.0020518984282509884" free_energy=-880.82897396 dataset=MAD pbc="T T T" -C 10.58300002 2.82866000 0.54980903 1.17550542 0.60603824 -0.70706614 -C 14.74160001 7.08328000 4.32091001 -0.49067471 1.55471619 -0.92507775 -C 1.66270003 2.32696001 7.37065996 0.70900003 0.65372804 -0.08451398 -C 6.61483006 7.97371999 2.91946002 -1.18843854 1.08992116 0.54647629 -C 6.33815997 7.55311997 7.21062001 -1.83599778 -2.04631113 2.51777886 -C 1.90336999 2.77931001 3.32536998 -1.36614626 0.91258799 0.53423667 -C 15.22620000 7.62732997 0.62572397 0.54426968 0.11423626 -0.92161688 -C 10.30899997 2.30645998 4.64551000 1.18710116 1.15671923 -1.40293962 -C 8.70989004 1.16330005 0.70200797 -0.21243530 1.15194572 -0.24974294 -C 16.16579992 8.91638002 5.49178000 1.55062106 -1.63349830 -0.70522513 -C 0.48151301 4.23606996 6.17994999 0.40759239 -0.58458820 -0.89072670 -C 8.16091992 6.02594003 2.27033996 0.31954253 1.13317758 -0.13309442 -C 7.43001995 9.16266000 5.80125999 1.60123553 -0.60308289 1.14253647 -C 0.39216402 0.74769003 2.66058003 -0.16828002 0.23088198 0.51271895 -C 0.10279999 6.05007000 1.68943999 -1.25983418 -0.01815783 2.34260016 -C 9.00077003 4.34928001 5.31713999 0.23937528 0.82926784 0.34982575 -C 13.35700008 0.93351399 7.03625001 -0.85762889 -0.35805953 1.56098965 -C 11.97539998 8.96468997 2.98434004 -0.44411615 -0.33473774 0.88726517 -C 4.53148001 3.90548000 1.17544003 -1.55894873 0.34683662 -0.63319107 -C 4.13026006 6.34249999 4.94330001 -0.01768648 0.82066224 -0.34362589 -C 3.39287997 9.10583002 0.84237000 1.50356256 -0.35443018 -0.62422235 -C 4.84946007 1.35670002 4.64116996 -2.33496750 0.46577941 1.58294042 -C 13.08259996 5.32585998 6.62344001 0.29988465 0.37801595 1.86041889 -C 13.09890000 3.84523004 2.87525001 -0.00563484 -0.16239262 1.56687051 -C 14.33100007 1.33662004 0.42944002 -0.49657895 -1.62986482 0.57557121 -C 10.58879993 8.37513996 3.52128996 0.64542683 0.74143723 -0.92895660 -C 5.80221006 3.44673003 0.44287203 0.94353623 1.37836807 0.96780502 -C 2.81308008 6.62191005 4.14898999 1.08917972 -1.35692183 -0.19609866 -C 2.19169005 8.39736997 0.26579400 -0.08810928 0.25968881 0.66235897 -C 5.78619998 1.80019996 3.61075998 1.08666169 -0.50206366 -1.70411275 -C 11.68919994 6.00096005 7.02827998 1.62047400 -0.90421535 -0.42620117 -C 14.30029999 3.05903999 3.48768001 0.23875901 -1.03611147 -3.17251069 -H 14.50260003 9.81416700 1.61529998 -0.02597095 0.30158092 -0.12082071 -H 10.25259993 9.71648000 5.02829001 -0.02416869 -1.98652032 -0.66576404 -H 6.57160997 5.00472996 7.19468999 -0.29798675 -0.19593426 -0.34295056 -H 2.38629004 5.14596002 2.90712000 -0.17118500 -0.08255301 -0.04659330 -H 1.27596002 9.79332000 6.85336001 1.33166072 -0.80494226 0.13537120 -H 6.01000993 0.26664901 2.22363001 0.55505607 0.00823298 0.77910983 -H 11.12150007 5.32523999 1.06192002 -0.98297963 -1.37487533 0.07420081 -H 14.79639999 4.33926002 4.78187003 0.02528989 -0.74004043 0.29975272 -H 8.03245004 1.47234003 7.63164743 -0.03367797 -0.07157929 -0.63579124 -H 15.91886701 9.31037000 6.50120002 -0.01377273 -0.01802169 -0.74690925 -H 16.53899995 3.57034995 6.50060001 0.04735726 0.78420906 0.01251298 -H 8.90250003 5.72616004 2.99380997 0.27681895 -0.50324986 0.20086995 -H 8.01666000 8.29802003 5.49907003 -0.14310664 -0.48162302 -0.29145783 -H 16.34209993 1.23973003 3.07112003 0.95529863 -1.01671368 0.13992116 -H 0.54741700 6.91324999 2.26808000 -0.68477636 -0.43926624 -1.14420229 -H 8.12209997 3.91374997 4.81875997 -0.25082470 0.51952381 0.50688862 -H 8.32251996 1.73808000 1.54513001 0.36710716 -0.20511057 0.51151957 -H 16.86439992 9.54080001 4.85817001 -1.08204349 -0.07759012 0.76152757 -H 0.56301908 4.06608996 5.06220000 0.22681476 0.18482290 0.98754126 -H 8.63357002 6.74007001 1.58732003 -0.15157506 0.36719253 0.25696244 -H 7.22084007 9.72103002 4.92773002 -0.21872805 0.99731730 -0.64488975 -H 0.28259294 0.90837496 1.59843000 0.56482676 0.50384911 -0.67884330 -H 16.62179992 5.39364997 2.53716002 0.76874964 0.22975877 -1.00406943 -H 9.04369999 4.14057999 6.40280000 -0.35786334 -0.23366122 -0.29274729 -H 8.66115003 0.11230001 0.84315200 -0.07741815 -0.99286006 0.41877264 -H 16.80229994 7.97503003 5.61267004 -0.76455942 0.97887076 0.23618464 -H 0.37333006 5.32174003 6.33609997 -0.21781304 -0.46130932 0.23534396 -H 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5.38287997 3.17332999 6.98245999 0.69461500 -0.40448532 -2.17369240 -N 7.82785999 13.11580005 7.23785996 -0.54221963 0.01382773 -1.32887305 -N 4.43690002 3.98624005 8.98024994 -1.16944508 0.30714496 0.95454565 -N 8.69068002 12.17289995 5.12172995 -0.23061195 0.73502218 0.45016463 -N 2.74251000 4.09925999 7.24018994 -0.77677003 0.36576637 -0.28813949 -N 10.44139998 11.94520002 6.82178994 -0.80728234 -0.33024847 -0.77971414 -N 9.43638000 4.71340998 6.11913997 -0.53914961 0.39079475 0.43687169 -N 3.59799003 11.26650001 7.99995002 1.06366186 0.52967890 -0.49368975 -N 2.21363999 3.94087000 4.46444007 0.90863006 -1.43280818 -1.38589815 -N 10.95709997 12.40359992 9.59222994 0.99326445 0.35100739 2.27255863 -O 5.30447996 5.87204997 10.75349998 0.02119308 1.40712820 -1.94779912 -O 7.97020997 10.21939996 3.41494002 0.21571437 1.37295441 -1.20086529 -O 4.86946002 5.72722998 5.09992995 -0.76425552 0.02627412 -1.36678929 -O 8.58476001 10.44890001 8.78294000 -0.23752940 0.29051751 0.16929754 -O 3.88046001 6.86394006 2.71114995 -0.26413772 -0.41754694 0.31371588 -O 10.08599999 9.62769007 10.77200005 -0.42604845 -0.31421446 0.09164096 -104 -Lattice="8.331 0.0 0.0 4.09312347 7.68833143 0.0 2.62789143 0.40036324 14.36919152" Properties=species:S:1:pos:R:3:forces:R:3 subset=molcrystals energy=-608.02035364 stress="0.011840170923557644 -0.0024983353133697156 0.0011495559516280767 -0.0024983353133697156 0.010261766609595506 0.0009280234842383241 0.0011495559516280767 0.0009280234842383241 -0.003716104050393094" free_energy=-608.02035364 dataset=MAD pbc="T T T" -C 4.77910000 6.19652996 3.65432997 -0.99459417 0.80426147 0.20877272 -C 10.28059999 2.01409000 10.77800007 1.54463904 0.27917507 1.20054828 -C 5.55131002 5.66838001 4.92699001 -0.85779363 0.53943364 -0.35208267 -C 9.49474001 2.14095003 9.54339999 -1.30126612 2.19100440 -1.07025881 -C 5.54240995 4.19971001 4.95638995 1.17991662 -3.05970936 -0.42911113 -C 9.42364998 3.70762003 9.33933994 0.39336762 0.03133584 0.07167075 -C 6.84980000 3.72349001 5.13328001 -1.44235563 1.12070361 0.62342198 -C 8.15066005 4.13276001 9.10784006 -0.04278482 -0.72999234 0.23148815 -C 7.77560003 4.90963001 5.25865997 -0.57766214 -1.34459459 0.52723902 -C 7.27603999 2.93570999 9.13577994 -1.07186441 -0.31178460 -0.55131569 -C 7.00402002 6.03225001 5.12030995 1.64392754 0.78435294 -0.35104997 -C 7.99243995 1.81453999 9.45562996 0.84894563 -0.47386182 -1.14370405 -C 4.80568996 6.14999999 6.15684997 0.53078082 0.67985933 2.48923910 -C 10.25500000 1.65407997 8.31303998 -0.22004187 -0.24921004 -0.59286667 -C 4.30663003 3.29026000 4.76563002 2.00177501 -0.62619030 0.79528025 -C 10.65719999 4.51768997 9.15968999 1.41531857 -2.15492506 1.80138331 -C 7.24553002 2.29853997 5.33972003 1.70247935 0.59436637 -0.24644759 -C 7.77717002 5.56575001 8.79529002 -0.47243396 -1.32090514 0.00905417 -C 9.24380003 4.77586998 5.70396007 -0.09161781 0.24345229 -1.76985744 -C 5.78807999 2.85436997 8.70404005 0.84704604 -0.14885193 0.35235307 -C 7.54364001 7.45242000 5.29539007 -0.83270888 -0.05374701 0.69206941 -C 7.54999996 0.38973096 9.22703006 -0.95968521 0.67830508 2.08213937 -C 5.38290998 6.03285996 2.24944995 0.62759339 -1.24688761 -0.09070248 -C 9.56591002 2.13524002 12.21880005 2.60359382 0.85298652 0.68248801 -C 6.33814002 4.82153003 1.98408000 0.57329858 1.20699015 0.88876058 -C 8.74565001 3.39827998 12.33680000 -2.25913640 -0.97610909 -0.49523420 -C 7.60593998 5.33024001 1.87255999 0.05561802 0.19235307 -1.76560562 -C 7.40465999 2.98157998 12.38739995 2.33073779 -0.64905369 0.09945137 -C 7.58577002 6.84643000 1.86564999 -1.27237794 -2.22563454 0.70633681 -C 7.41301003 1.52554001 12.50309997 -1.89994811 -1.39209480 0.16517039 -C 6.30630999 7.23963998 2.18762003 0.87054223 1.54646637 -1.20606183 -C 8.64104999 0.98993197 12.42290005 1.55326990 -0.76377732 0.84342295 -C 4.32628994 6.14235997 1.15458997 0.35035106 -1.04456219 -0.07599922 -C 10.77949997 2.18757999 13.21889995 -0.35513020 -1.31951287 0.88794228 -C 6.01454999 3.35500998 1.92480996 -0.05122941 0.83875841 -1.69301818 -C 9.25170997 4.77960000 12.44190000 -0.64310408 1.40787982 1.02356689 -C 8.85592000 4.46660003 1.53047998 -0.71710851 3.46176153 -0.00146346 -C 6.17385003 3.75613000 12.39310007 0.24679925 2.03786794 0.47161515 -C 8.80251000 7.63490000 1.68399007 0.66483805 2.08671191 1.27199252 -C 6.17719002 0.64798502 12.57890004 0.08468504 0.76690628 -1.07484724 -C 1.72931005 1.03628003 2.12019001 -0.58445011 -2.89480589 1.65475898 -C 13.36640000 7.31340001 12.82370005 -0.79520099 0.76314713 -1.51113433 -H 5.41538003 5.82475001 7.11936998 -1.16555117 0.49021151 -1.71699288 -H 9.84656996 2.18151998 7.45576999 -0.54099741 -0.10082438 -0.46810099 -H 13.17070003 7.26953003 6.14649007 -0.40084006 -0.61116946 0.19724137 -H 1.73705002 0.57545596 8.17889007 0.56032153 0.14316745 -0.09368265 -H 12.08869998 5.78145000 6.29511996 0.67343709 0.29195316 -0.40022684 -H 2.98211998 1.96232001 8.25944994 -0.13880500 -0.56212288 0.60400377 -H 4.59038004 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2.26766994 -0.50466290 0.66860643 -0.42834331 -H 5.85437657 0.48454860 11.54099997 0.06329568 -0.24080927 -0.31340508 -H 5.07131651 0.14665855 0.66346106 -0.20276463 -0.40118519 -0.09539002 -H 5.26500002 1.10381001 12.94019999 -0.13705716 0.32878775 0.88816794 -H 4.50314649 1.01981858 2.09349996 0.62744940 -1.62695614 -0.40344836 -H 10.43444350 7.35231942 12.99569999 0.12058608 -0.24301313 0.41420181 -H 9.14816495 1.04758998 1.54866994 -0.41622935 0.32652748 -0.58428312 -H 12.78970003 6.41691002 12.47960001 0.24271087 0.58035700 0.33955421 -H 1.43925998 1.37893003 3.12530993 0.05141610 0.16636408 0.03695951 -H 13.54409998 7.28339996 13.90379999 -0.11075496 -0.11793599 -0.01301651 -H 2.48777997 1.65295998 1.73712993 0.98650269 0.97838574 -0.72555650 -H 6.02280003 7.28376003 12.31979995 -0.22959753 -0.25193904 0.22560638 -O 12.02640003 6.83087001 3.76448002 1.66574549 -1.18545376 0.18116450 -O 3.20280004 1.98112003 10.67919995 -1.74395641 -0.28806528 0.57856272 -38 -Lattice="6.607 0.0 0.0 0.0 8.669 0.0 -0.09041886 0.0 8.35551078" Properties=species:S:1:pos:R:3:forces:R:3 subset=molcrystals energy=-198.003098 stress="0.005564593949416342 0.007677616531352147 0.004008810144035775 0.007677616531352147 0.002141618748803553 -0.005773121177727275 0.004008810144035775 -0.005773121177727275 -0.005971771779582318" free_energy=-198.003098 dataset=MAD pbc="T T T" -C 0.95631601 7.60170003 6.87460002 0.04077650 0.71242087 0.43321460 -C 2.05265998 7.73071997 5.71934997 -0.78384789 -1.25354840 0.84632968 -C 5.31572002 0.99423903 1.35474998 -1.36638811 0.71784454 1.23376579 -C 4.45676000 1.03171000 2.73759997 2.51473295 0.29792998 -0.30387778 -C 0.43237798 3.00450003 5.60999004 -0.30881436 0.44295399 0.50778821 -C 3.06386000 3.07256000 6.82082997 0.01093607 2.17491723 0.92255847 -C 6.21049000 5.65120996 2.65716999 0.09685147 -0.47485813 -0.37933275 -C 3.71927003 5.68160001 1.30076996 2.26913623 -1.06744079 -1.72853395 -F 1.54911003 8.10241999 8.03583002 0.09672358 -0.52222482 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0.08510245 -S 3.43845001 2.42786996 3.08776998 -0.06123917 1.98111810 0.26316769 -142 -Lattice="9.26 0.0 0.0 4.43341723 9.89851139 0.0 0.72511183 3.27322112 15.16483423" Properties=species:S:1:pos:R:3:forces:R:3 subset=molcrystals energy=-905.64278306 stress="-0.00806158457957696 0.0033813201738613213 -0.0006365079896689502 0.0033813201738613213 0.00534164233137211 -0.0007052267305185235 -0.0006365079896689502 -0.0007052267305185235 0.0003316344422343977" free_energy=-905.64278306 dataset=MAD pbc="T T T" -C 10.72380000 10.16990001 6.00463000 -1.95274822 -0.88924365 -1.30326582 -C 3.95468995 2.88903997 9.21901998 -1.51629992 0.36330825 0.46352944 -C 11.10409995 10.06829996 7.30651995 0.29728065 -0.19650383 -0.24569040 -C 3.43672001 2.95501000 7.95995006 -0.30588917 -0.69536645 -1.14605850 -C 8.95151999 9.45810002 7.09078001 0.79228538 -0.46905793 0.27490519 -C 5.50677005 3.53321003 7.96387002 2.15486867 0.92982919 0.39438959 -C 10.02499999 9.38969999 9.37458995 -2.10120452 -0.36548059 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2.20027002 0.16991261 -0.08204584 0.12406643 -N 7.13622003 20.75959999 5.41872002 0.16854034 0.08241387 0.12183010 -N 7.61097996 9.60609999 4.23629999 -0.16547110 0.08025337 -0.11940639 -N 3.94266003 0.95945708 5.76089000 0.14720586 0.20254586 0.03919253 -N 3.79464999 12.11289998 3.89425997 -0.14834446 0.20352957 -0.03971508 -N 5.88884002 21.34750009 0.67586101 -0.14598138 -0.19898659 -0.03925161 -N 6.03693000 10.19400009 2.54252998 0.14612420 -0.20231215 0.03845549 -N 4.96668001 3.03830999 5.75611998 -0.08320161 -0.18315261 0.03038362 -N 2.77059996 14.19179995 3.89903997 0.08334360 -0.18361148 -0.03155985 -N 4.86486002 19.26870005 0.68064100 0.08267342 0.18371998 -0.03177483 -N 7.06090004 8.11521990 2.53776002 -0.08263988 0.18223966 0.03009082 -O 3.12478999 3.04939010 3.45775999 -0.06517437 0.06396092 -0.05031961 -O 4.61247996 14.20289991 6.19735998 0.06441501 0.06256474 0.05161481 -O 6.70673000 19.25760009 2.97898998 0.06413324 -0.06243580 0.05128623 -O 5.21903001 8.10411994 0.23938298 -0.06542711 -0.06426845 -0.05015498 -60 -Lattice="5.3988 0.0 0.0 0.0 8.818 0.0 -1.48837597 0.0 11.05768112" Properties=species:S:1:pos:R:3:forces:R:3 subset=molcrystals energy=-386.04813328 stress="-0.0009369832017960751 1.9338504630362913e-06 -1.7974890924085565e-05 1.9338504630362913e-06 -0.0019030884800188444 4.849802387030313e-06 -1.7974890924085565e-05 4.849802387030313e-06 0.0034479168016080942" free_energy=-386.04813328 dataset=MAD pbc="T T T" -C 0.50583200 7.87937002 4.47488001 -0.00598345 -0.04872916 -0.06110157 -C 1.44926001 3.47027002 1.05391997 0.00864882 -0.04598937 0.06250393 -C 3.40460001 0.93863404 6.58278995 0.00574675 0.04848368 0.06172495 -C 2.46118002 5.34774003 10.00379996 -0.00912869 0.04546077 -0.06598661 -C -0.49766301 6.39015002 6.08053005 0.04163949 0.26378854 -0.19636288 -C 0.96460201 1.98098998 10.50600003 -0.04450259 0.26780557 0.19495835 -C 4.40808999 2.42786999 4.97712995 -0.04179501 -0.26431539 0.19681997 -C 2.94580001 6.83696002 0.55168496 0.04494403 -0.26658801 -0.19604458 -C 3.74334002 6.34556004 5.07289002 0.14469388 0.14428168 -0.13301611 -C 3.61077997 1.93659002 0.45605802 -0.14665241 0.14389102 0.13055531 -C 0.16710601 2.47242999 5.98478005 -0.14504828 -0.14419604 0.13312564 -C 0.29971498 6.88142999 10.60159999 0.14554889 -0.14457181 -0.13000958 -H 1.10074003 7.86831004 6.42257996 -0.07524803 -0.03513549 -0.06221800 -H -0.63399900 3.45937000 10.16390003 0.07722507 -0.03647596 0.06282330 -H 2.80967000 0.94967603 4.63508004 0.07556712 0.03530067 0.06253512 -H 4.54436998 5.35865001 0.89371397 -0.07655354 0.03620815 -0.06179162 -H 4.75714003 5.40059997 3.53976995 -0.03286326 0.05673580 -0.01683257 -H 2.59688999 0.99148904 1.98908001 0.03212121 0.05869455 0.01675296 -H -0.84672799 3.41740003 7.51792001 0.03298469 -0.05670226 0.01664929 -H 1.31351001 7.82647004 9.06862997 -0.03177805 -0.05818005 -0.01728217 -H -0.87529998 6.50830999 7.10175998 0.03204816 0.00666403 -0.03133966 -H 1.34214001 2.09938000 9.48470000 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0.07321776 0.17386554 -0.00433441 -N 0.36140701 7.54930999 5.77259995 -0.05815359 -0.20229898 -0.21470214 -N 0.10550000 3.14035002 10.81379998 0.05660247 -0.20303579 0.21777059 -N 3.54901997 1.26867996 5.28506005 0.05819604 0.20259865 0.21478973 -N 3.80492001 5.67769998 0.24382795 -0.05619653 0.20225116 -0.21500182 -N -0.24083802 7.30007001 3.49096997 0.13562101 0.11183468 0.06384991 -N 2.19615998 2.89122997 2.03787003 -0.13819342 0.10800844 -0.06390487 -N 4.15126000 1.51792999 7.56671999 -0.13544766 -0.11178576 -0.06409704 -N 1.71426001 5.92675998 9.01983995 0.13860175 -0.10819695 0.06396726 -N 4.21467999 6.27418001 3.66283995 0.08836338 0.09992026 0.19761191 -N 3.13925001 1.86516996 1.86605999 -0.08591571 0.09994788 -0.19849669 -N -0.30425202 2.54383004 7.39483995 -0.08845360 -0.10036336 -0.19768171 -N 0.77117402 6.95279001 9.19162998 0.08603110 -0.09929181 0.19833151 -N 0.06260821 7.87856000 2.29121002 0.10048089 0.05236209 0.30832709 -N 1.89249997 3.46948998 3.23771004 -0.09828902 0.05415354 -0.31038806 -N 3.84780998 0.93942704 8.76649001 -0.10046970 -0.05215535 -0.30887581 -N 2.01791003 5.34854000 7.82001995 0.09844051 -0.05465885 0.30966697 -N 1.29780001 8.80034002 3.88977995 -0.23853755 -0.18538695 -0.05656961 -N 0.65740201 4.39134002 1.63909998 0.23855090 -0.18532662 0.05566522 -N 2.61262003 0.01766677 7.16789995 0.23862120 0.18539541 0.05656956 -N 3.25302002 4.42665998 9.41860005 -0.23850562 0.18551996 -0.05554112 -N 0.98841202 8.75184631 2.55515997 -0.09520019 -0.15206678 0.16195977 -N 0.96686699 4.34295001 2.97373997 0.09357117 -0.15442843 -0.16366288 -N 2.92200002 0.06614999 8.50253000 0.09530036 0.15216277 -0.16241559 -N 2.94353999 4.47507001 8.08395995 -0.09334718 0.15426328 0.16361458 -80 -Lattice="9.5549 0.0 0.0 0.0 5.8171 0.0 0.0 0.0 15.2998" Properties=species:S:1:pos:R:3:forces:R:3 subset=molcrystals energy=-494.74451637 stress="0.006237278287714733 -0.002273534173892247 0.005193014454202677 -0.002273534173892247 -0.0016133385773094912 -0.009046075290228078 0.005193014454202677 -0.009046075290228078 0.005751644369519439" free_energy=-494.74451637 dataset=MAD pbc="T T T" -C 5.25881000 5.61702998 10.81249993 0.98059240 -0.76553813 -2.04541897 -C 8.98226003 0.18841802 3.17152997 -0.85699024 0.74970814 -0.28804460 -C 4.01991001 2.82390997 12.46640005 1.55120053 2.32355390 -1.86981063 -C 0.49955597 2.98903999 4.63161008 0.42368012 1.31797209 0.89958953 -C 3.96255003 0.17109801 4.46744001 1.76732083 0.64291049 2.10415808 -C 0.61962896 0.06026998 12.27039997 0.46172566 -1.17961806 -0.31614060 -C 5.54249001 3.00988999 2.97275007 -0.15944509 -1.33869272 2.44140492 -C 9.11546002 2.97491002 10.70159994 1.78305746 -0.04152820 -0.42851464 -C 6.16103000 4.85922002 10.01619996 -0.79717135 0.35551764 2.69419565 -C 8.24643995 1.02732999 2.38091005 -1.01752015 1.06868436 0.12610517 -C 3.33309998 1.84360001 13.01340003 -2.09793138 -1.97575926 1.23907252 -C 1.38241000 3.78326000 5.33094007 -0.11476232 -0.90516417 0.33511851 -C 3.32873004 1.04686998 5.31577995 -1.62867136 -1.00421620 -1.60690896 -C 1.24664003 4.73401002 12.73299998 -1.07902410 0.97528774 1.51837173 -C 6.14199998 4.02986001 2.32799003 0.56121725 1.19801041 -1.09209463 -C 8.38509999 2.08695001 10.04910004 -0.82595946 -1.04037035 -0.93652950 -C 4.37512001 4.55871003 8.71020995 0.52868856 0.97212262 0.77384769 -C 0.56996803 1.26104001 1.24040007 0.71330345 0.60453899 -0.18508422 -C 5.26590996 1.44724998 14.03140007 0.06098913 -0.88129449 1.52420626 -C 9.11245997 4.22531998 6.54546007 1.29230731 0.04531919 -0.08620036 -C 5.27843003 1.06227000 6.46285002 -0.91660286 -0.17775201 -0.76930169 -C 8.88927003 4.48121002 13.95400006 2.30828722 -0.01532039 -1.39033100 -C 4.20051004 4.06127997 1.22643992 -1.76384253 2.04918373 -1.33348378 -C 0.62862996 1.86052998 8.78749001 2.42149749 -0.65746671 0.25678444 -H 2.59440999 4.47133998 7.77056004 -0.87072416 0.11254957 -0.20615445 -H 2.38960997 1.33782998 0.26706107 -0.01176077 -0.06286861 -0.20195084 -H 7.06742998 1.14411002 15.10980005 -0.29506758 0.25838966 -0.23835849 -H 7.33134998 4.48817001 7.53042998 -1.23456043 -0.59611237 0.04833699 -H 7.08436996 1.27442999 7.71043993 -0.81644098 -0.36001706 -0.88977690 -H 7.06694001 4.15414003 14.86950001 -0.56618577 0.52097482 0.02592898 -H 2.47611001 3.72756999 0.29075495 0.49501110 1.25403718 -0.57419408 -H 2.47029002 1.85098999 7.72385005 -1.04837509 -0.43178835 0.22824013 -H 3.77002998 3.37387001 7.10285993 0.02835898 0.42322904 0.40844882 -H 1.20264001 2.46149999 14.93949996 -0.49691383 0.01171439 -0.42450280 -H 5.71931003 0.17000998 0.29728307 -0.17282992 -0.46108757 0.40177439 -H 8.58833004 5.47353998 8.17722000 -0.03298853 -0.71049153 -0.92990319 -H 5.71946998 2.22958001 8.05577003 0.18032321 -0.36640134 -0.27385402 -H 8.37844004 3.24907000 0.23247801 0.05590687 -0.19860173 -0.18200982 -H 3.38662997 5.07413999 14.77789995 0.34163109 -0.08401953 0.37616456 -H 1.42486003 0.49296101 7.42563002 -0.31572676 0.26222602 -0.05645065 -H 5.45047002 0.24797000 11.80149997 -0.30351558 -0.02774942 -0.70824985 -H 8.76537001 5.64302997 4.17393002 -0.17860260 -0.30115298 -0.33248715 -H 3.63752998 3.51213003 11.65779996 0.83037920 -0.68205718 0.95437653 -H 0.69285102 2.38345999 3.78478007 0.07667661 -0.47776393 -0.68525816 -H 3.68039002 5.33139001 3.69470999 -0.68237199 -0.41456295 -0.93090834 -H 1.04524004 0.69395199 11.46549999 -0.65107827 -0.24411061 0.57176690 -H 5.96192003 2.39940000 3.89208001 -1.05537271 1.16691991 -2.01153049 -H 8.84527000 3.63396000 11.45339999 -0.44706965 1.15021570 1.32633629 -H 7.15807999 4.55118002 10.42520003 -0.76783798 0.43136448 -0.67849767 -H 7.18642002 1.26262000 2.58811004 0.58291269 -0.02901402 -0.22333444 -H 2.21542998 1.67107000 12.83320006 1.67635741 0.18821572 0.21735535 -H 2.46315996 3.72760001 5.20653999 -0.09548502 0.31094265 -0.27068043 -H 2.21466998 1.22592997 5.16552001 1.47422678 0.18570158 0.41797295 -H 2.29875004 4.63968999 12.57689995 0.56284064 -0.62950097 -0.20005763 -H 7.21543003 4.37434001 2.36144993 -1.14176806 -0.48968100 0.39189124 -H 7.32430000 1.97530997 10.08040007 -0.76472984 -0.22117967 0.61952425 -N 5.65427002 4.25052001 8.90729999 -0.34909771 -0.53923035 -0.79246485 -N 8.88878999 1.70378002 1.32905002 -1.06149731 -1.07259426 0.75088842 -N 3.98555995 1.01021998 13.94110004 0.90850155 1.30046850 -0.89990707 -N 0.90050996 4.43100002 6.44534001 -1.45850650 0.35445781 0.06329984 -N 4.01099997 1.55934998 6.36117995 1.53284458 0.05929584 0.73402461 -N 0.58904401 3.95859001 13.71009998 -1.32825276 1.53068642 -0.50795257 -N 5.33647003 4.69854002 1.38269005 1.07077890 -1.08431916 0.10006827 -N 9.01132996 1.37401001 9.06087999 -1.20235666 -0.55177798 -1.47888496 -N 3.54894001 4.17641999 7.73728006 0.82749011 -1.11870842 -0.91243820 -N 1.47107002 1.76701998 0.33918800 0.12500156 -0.82692133 1.04878854 -N 6.10610996 0.84906502 14.93280003 0.20265546 0.96342229 -1.15218408 -N 8.28934996 4.73194001 7.47040994 1.40410611 1.54403171 1.19390363 -N 6.07315999 1.42157999 7.50570000 0.17718662 0.70737138 0.33956827 -N 8.03210998 3.90388001 14.81110006 0.53193927 0.08409656 0.19006820 -N 3.21563003 4.46799997 0.29777297 0.08472615 -2.19364370 1.97444850 -N 1.51156999 1.44024997 7.82304998 0.07086985 0.16206013 0.35018149 -S 3.75697999 5.72848340 9.85404993 0.66220623 0.07042161 1.44139070 -S 0.96284402 0.10549997 2.51537999 2.14558851 -0.33763986 -0.78937466 -S 5.74418000 2.85399002 13.06439992 -2.20013307 -0.77277058 -0.49415418 -S 8.49633996 3.16625998 5.32545004 -0.45593096 -0.46881273 -0.33106496 -S 5.60291004 5.70913998 5.10615005 -0.35636339 1.02885575 0.94335668 -S 8.60290996 0.18015797 12.94560004 -0.38034382 -0.92045552 0.78762159 -S 3.83584996 2.87712998 2.44930995 1.25813427 -0.55828696 0.06659319 -S 1.18022001 2.93934997 10.06029995 -0.16071265 0.83158433 -0.16072531 -142 -Lattice="9.7383 0.0 0.0 -4.53162631 10.91659448 0.0 -4.32692368 -2.84089073 14.60115213" Properties=species:S:1:pos:R:3:forces:R:3 subset=molcrystals energy=-967.64365859 stress="-0.002472879774029967 0.001805740105329591 0.0029120032020379864 0.001805740105329591 0.000570192167417751 -0.001961239010235344 0.0029120032020379864 -0.001961239010235344 -0.0021447653369727664" free_energy=-967.64365859 dataset=MAD pbc="T T T" -C 3.18466006 0.29588996 12.58380001 -0.01739060 -0.16913599 0.18688958 -C -2.30491003 7.77981001 2.01738001 0.01697275 0.17012701 -0.18874891 -C 1.91857999 -0.09872903 12.13430003 0.07207582 -0.03320286 0.12137592 -C -1.03883004 8.17442997 2.46683005 -0.07225587 0.03271164 -0.12055014 -C 1.27514997 -1.14703002 12.80010001 0.12740300 0.05945546 0.05262638 -C -0.39540199 9.22272998 1.80108000 -0.12722006 -0.05871660 -0.05333744 -C 1.92839002 -1.76368999 13.86469995 0.07340558 0.10863388 -0.06446579 -C -1.04863999 9.83939996 0.73649204 -0.07416878 -0.10813671 0.06271633 -C 3.19345005 -1.29365000 14.25149995 0.07018447 0.12583801 -0.06598134 -C -2.31370996 9.36935994 0.34961305 -0.06930232 -0.12678026 0.06814946 -C 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0.00800431 0.10438316 -C 3.09039000 -0.63451198 8.54009004 -0.10099686 0.09931826 0.10425280 -C 2.42682997 6.98374001 0.25740599 0.10099686 -0.09931826 -0.10425280 -C 4.44590003 -0.38701899 8.76049999 0.18770166 -0.01594190 -0.03472400 -C 1.07132003 6.73624999 0.03700202 -0.18770166 0.01594190 0.03472400 -C 5.25214996 3.20642005 1.05320996 -0.16136481 -0.03483721 0.01236329 -C 0.26507201 3.14279996 7.74429003 0.16136481 0.03483721 -0.01236329 -C 4.26715000 3.26991996 2.23691000 0.04656979 -0.01233633 0.04756141 -C 1.25006997 3.07930004 6.56058999 -0.04656979 0.01233633 -0.04756141 -C 2.85285000 3.52874997 1.68685004 0.10320013 -0.08530041 -0.06853658 -C 2.66436997 2.82047001 7.11065003 -0.10320013 0.08530041 0.06853658 -C 4.29951003 1.94930998 3.02818000 -0.00112445 0.11113859 -0.03032713 -C 1.21771001 4.39991002 5.76931999 0.00112445 -0.11113859 0.03032713 -C 4.67954999 4.42498997 3.16291003 -0.02595914 -0.06397564 -0.08728020 -C 0.83766703 1.92424001 5.63458996 0.02595914 0.06397564 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-H 4.68053999 5.37869001 2.61214003 0.00162432 -0.02065415 0.05768011 -H 0.83668201 0.97054106 6.18535996 -0.00162432 0.02065415 -0.05768011 -H 3.22686997 6.52201999 7.04411999 0.03112057 0.02065444 -0.00325846 -H 2.29034997 -0.17279000 1.75338000 -0.03112057 -0.02065444 0.00325846 -H 3.91348003 -0.27000203 5.89460000 0.02382911 -0.00565585 -0.05356714 -H 1.60373997 6.61923003 2.90289998 -0.02382911 0.00565585 0.05356714 -H 3.32868351 7.51334589 4.76240001 0.01259286 0.03099600 0.01301311 -H 2.18853346 -1.16412589 4.03509998 -0.01259286 -0.03099600 -0.01301311 -H 5.61074001 -0.15396897 5.36073000 -0.05003924 -0.01956664 -0.00913004 -H -0.09351451 6.50320004 3.43676998 0.05003924 0.01956664 0.00913004 -H 5.18930999 5.91457003 5.60854997 0.00927343 0.00470463 0.01113308 -H 0.32790902 0.43465897 3.18895002 -0.00927343 -0.00470463 -0.01113308 -H 0.23046198 -1.73768000 6.31742003 0.00227101 -0.05003406 0.00697811 -H 5.28675998 8.08689998 2.48008004 -0.00227101 0.05003406 -0.00697811 -H 5.60720000 5.87923999 7.33983003 0.00131092 0.02795786 -0.04112509 -H -0.08997637 0.46998397 1.45766996 -0.00131092 -0.02795786 0.04112509 -N 5.44687999 -0.90543997 8.02278002 -0.29700866 -0.04008700 -0.02634223 -N 0.07033901 7.25467005 0.77471997 0.29700866 0.04008700 0.02634223 -O 1.20154998 2.51838997 0.28046204 0.48425748 -0.07408603 0.02250008 -O 4.31566997 3.83082997 8.51703997 -0.48425748 0.07408603 -0.02250008 -110 -Lattice="8.2951 0.0 0.0 3.27743085 8.33090108 0.0 2.33396669 2.39107245 18.58502249" Properties=species:S:1:pos:R:3:forces:R:3 subset=molcrystals energy=-738.53528615 stress="0.0006492890774305324 0.0017827302326842193 0.0015814196556774524 0.0017827302326842193 -0.0019851901336644445 0.0024933056244481684 0.0015814196556774524 0.0024933056244481684 -0.003808092791263878" free_energy=-738.53528615 dataset=MAD pbc="T T T" -C 3.47665001 7.05761000 7.70155991 0.19189930 0.01377156 0.00873962 -C 10.42980004 3.66437000 10.88349994 -0.19189930 -0.01377156 -0.00873962 -C 10.64340002 6.17035001 7.39803992 0.05419474 -0.00203290 0.01903367 -C 3.26310003 4.55162002 11.18700004 -0.05419474 0.00203290 -0.01903367 -C 9.33277003 6.62642000 7.16839000 0.07277177 -0.14379109 0.01100237 -C 4.57372999 4.09555001 11.41659997 -0.07277177 0.14379109 -0.01100237 -C 8.33081000 5.73061996 6.81680003 0.11130672 -0.02293495 -0.00391963 -C 5.57569001 4.99135001 11.76819997 -0.11130672 0.02293495 0.00391963 -C 8.62052999 4.35703003 6.70013998 -0.13787149 -0.11226403 -0.01191473 -C 5.28597000 6.36495000 11.88489998 0.13787149 0.11226403 0.01191473 -C 9.92919999 3.89352998 6.94773002 -0.05850346 0.15443230 0.03627661 -C 3.97730005 6.82844003 11.63730009 0.05850346 -0.15443230 -0.03627661 -C 2.63350001 4.79268001 7.28645005 -0.14381162 0.06390013 -0.01825926 -C 11.27300002 5.92928997 11.29859995 0.14381162 -0.06390013 0.01825926 -C 6.60274999 3.10216996 6.89730997 0.24987958 0.13404273 -0.00754315 -C 7.30375001 7.61979997 11.68770006 -0.24987958 -0.13404273 0.00754315 -C 5.58785997 2.18827998 6.34392996 -0.03352837 -0.04482704 0.01301538 -C 8.31863997 8.53369001 12.24109996 0.03352837 0.04482704 -0.01301538 -C 5.70375001 1.75213000 5.00439997 -0.10137455 -0.04168471 0.10342957 -C 8.20275000 8.96983997 13.58060003 0.10137455 0.04168471 -0.10342957 -C 4.80592000 0.83220197 4.47191993 -0.09180375 0.09796365 0.13070854 -C 9.10057996 9.88976997 14.11309995 0.09180375 -0.09796365 -0.13070854 -C 7.01216000 8.68757003 5.25692991 -0.06267808 0.09867225 0.01782961 -C 6.89432998 2.03439996 13.32810001 0.06267808 -0.09867225 -0.01782961 -C 6.88266995 9.12492997 6.58990998 0.08318379 -0.03066810 -0.11662529 -C 7.02382004 1.59704005 11.99510005 -0.08318379 0.03066810 0.11662529 -C 4.52472997 1.69007002 7.12111992 0.12074354 0.00739240 -0.07864429 -C 9.38176998 9.03190001 11.46389997 -0.12074354 -0.00739240 0.07864429 -C 4.87065002 7.97772004 4.55198997 0.29284999 0.14140473 0.07307143 -C 9.03585000 2.74424997 14.03299999 -0.29284999 -0.14140473 -0.07307143 -C 3.91757004 6.98144002 4.04264996 -0.02572474 -0.04986306 -0.05297051 -C 9.98891995 3.74052996 14.54240003 0.02572474 0.04986306 0.05297051 -C 4.15235000 5.60321003 4.23049008 -0.13452140 0.08324820 -0.04117637 -C 9.75415004 5.11876001 14.35450007 0.13452140 -0.08324820 0.04117637 -C 3.28554003 4.65631997 3.68989007 -0.06299593 0.13112575 0.00680237 -C 10.62099997 6.06564998 14.89510009 0.06299593 -0.13112575 -0.00680237 -C 10.44249999 5.07141003 2.96816005 -0.06631411 -0.04170398 0.02541274 -C 3.46401002 5.65056000 15.61689999 0.06631411 0.04170398 -0.02541274 -C 10.20620000 6.44813001 2.78136998 0.12267287 -0.04892149 0.06730705 -C 3.70028999 4.27383995 15.80369991 -0.12267287 0.04892149 -0.06730705 -C 11.07530002 7.38455999 3.31920008 0.06970218 -0.12513079 0.03015968 -C 2.83116001 3.33740998 15.26579992 -0.06970218 0.12513079 -0.03015968 -C 8.32563998 4.13769000 2.41750999 0.20901870 0.07728799 0.06721144 -C 5.58085997 6.58428002 16.16750005 -0.20901870 -0.07728799 -0.06721144 -C 7.51369998 3.21111002 1.59045995 -0.00869537 0.02748767 0.01673144 -C 6.39279999 7.51086001 16.99460008 0.00869537 -0.02748767 -0.01673144 -C 8.18362997 2.36645998 0.68057702 -0.09630509 0.01689741 0.03111059 -C 5.72286999 8.35551002 17.90439994 0.09630509 -0.01689741 -0.03111059 -C 9.79711000 3.90827996 18.43629994 -0.12315942 0.06916189 0.07387101 -C 4.10939001 6.81370000 0.14876604 0.12315942 -0.06916189 -0.07387101 -C 8.40052664 3.91910244 18.50427912 -0.00401120 -0.04555785 -0.05205114 -C 5.50597332 6.80286757 0.08077757 0.00401120 0.04555785 0.05205114 -C 5.37240001 2.34604996 0.81379297 0.08002196 -0.02938559 -0.02937846 -C 8.53409001 8.37592002 17.77119997 -0.08002196 0.02938559 0.02937846 -C 6.10486000 3.18052997 1.65497005 0.10721840 -0.03187641 -0.06357332 -C 7.80164004 7.54144002 16.93010002 -0.10721840 0.03187641 0.06357332 -Cl 11.31120002 8.69000001 8.38136992 0.05081510 -0.20653274 -0.11020928 -Cl 2.59529003 2.03198003 10.20369996 -0.05081510 0.20653274 0.11020928 -Cl 6.32903997 3.65906997 8.57677991 0.01343785 -0.10423051 -0.32712514 -Cl 7.57745004 7.06290004 10.00830000 -0.01343785 0.10423051 0.32712514 -Cl 0.86821800 1.24248003 4.90821003 0.13061984 -0.29577164 -0.18973312 -Cl 13.03830003 9.47948998 13.67680001 -0.13061984 0.29577164 0.18973312 -Cl 7.40556000 5.27852999 3.41937001 0.13583892 -0.28785232 -0.20694488 -Cl 6.50094005 5.44344000 15.16570006 -0.13583892 0.28785232 0.20694488 -H 9.10381002 7.68605999 7.24616999 0.02146826 0.02831303 0.01899274 -H 4.80267999 3.03590999 11.33890008 -0.02146826 -0.02831303 -0.01899274 -H 7.31960998 6.08183000 6.61702999 0.00701406 0.00821990 0.01525164 -H 6.58688996 4.64013999 11.96799993 -0.00701406 -0.00821990 -0.01525164 -H 1.85240005 2.83112002 6.87653006 -0.01918082 -0.00251298 -0.01051388 -H 12.05404997 7.89084999 11.70850005 0.01918082 0.00251298 0.01051388 -H 3.64716998 4.44586003 7.48080999 0.00427141 -0.00861954 0.00368023 -H 10.25930002 6.27610998 11.10420005 -0.00427141 0.00861954 -0.00368023 -H 6.51704002 2.14164998 4.39449993 -0.01168360 -0.02348645 0.03373855 -H 7.38945004 8.58031999 14.19050007 0.01168360 0.02348645 -0.03373855 -H 4.89229001 0.49318200 3.43967006 -0.00580402 0.01071701 0.01638141 -H 9.01419999 10.22879999 15.14540001 0.00580402 -0.01071701 -0.01638141 -H 6.07285997 8.73267000 7.20444996 0.01618919 -0.00526416 0.00709722 -H 7.83362998 1.98930998 11.38060004 -0.01618919 0.00526416 -0.00709722 -H 4.41734001 2.00198002 8.15776999 0.01950812 0.00855743 0.01356228 -H 9.48916002 8.72000005 10.42730008 -0.01950812 -0.00855743 -0.01356228 -H 5.00363999 5.28630998 4.83122009 -0.01786883 0.00951552 -0.03890911 -H 8.90286004 5.43565999 13.75379999 0.01786883 -0.00951552 0.03890911 -H 3.45204000 3.59197000 3.85855992 -0.01384365 0.00023740 -0.00679476 -H 10.45450002 7.13000001 14.72649992 0.01384365 -0.00023740 0.00679476 -H 9.34812000 6.77284003 2.20008994 -0.01582225 0.00853715 -0.01203022 -H 4.55837997 3.94913998 16.38490002 0.01582225 -0.00853715 0.01203022 -H 10.88665083 8.44444412 3.16198009 0.01982328 0.01090545 0.00779570 -H 3.01984911 2.27749888 15.42300003 -0.01982328 -0.01090545 -0.00779570 -H 9.27077996 2.38694001 0.63742092 -0.01733024 0.01255018 0.01378444 -H 4.63571003 8.33502999 17.94760008 0.01733024 -0.01255018 -0.01378444 -H 10.29599996 3.26108000 17.72099996 -0.02072659 0.00997104 0.01516056 -H 3.61049001 7.46088996 0.86400896 0.02072659 -0.00997104 -0.01516056 -H 4.28474002 2.31157999 0.85790397 0.03211237 0.00683606 0.00097236 -H 9.62175000 8.41038999 17.72709994 -0.03211237 -0.00683606 -0.00097236 -H 5.57685996 3.81923999 2.36119997 0.03670487 0.00704962 -0.03271778 -H 8.32963997 6.90272998 16.22380003 -0.03670487 -0.00704962 0.03271778 -N 7.64314995 3.46173996 6.25185995 -0.15159005 0.08172121 0.37271167 -N 6.26335002 7.26023998 12.33320008 0.15159005 -0.08172121 -0.37271167 -N 6.11592003 7.75948000 4.71831998 -0.31621362 0.10447347 -0.00476166 -N 7.79058000 2.96249003 13.86669991 0.31621362 -0.10447347 0.00476166 -N 9.60434998 4.11935001 2.38522000 -0.30713374 0.10147658 -0.01460168 -N 4.30214999 6.60262005 16.19980007 0.30713374 -0.10147658 0.01460168 -N 7.64789002 3.02824998 17.60439995 0.03794011 0.05461946 0.06479837 -N 6.25860004 7.69372001 0.98067402 -0.03794011 -0.05461946 -0.06479837 -O 4.65605004 6.81301002 7.55477001 -0.36200275 0.03145339 0.10957414 -O 9.25043996 3.90895997 11.03030006 0.36200275 -0.03145339 -0.10957414 -O 6.43499004 3.25643999 17.44299999 0.11110141 0.01837116 0.02437414 -O 7.47151004 7.46554003 1.14203997 -0.11110141 -0.01837116 -0.02437414 -O 11.53433086 10.42264111 17.06000003 -0.03487488 0.09004241 0.07128559 -O 2.37215917 0.29932896 1.52504996 0.03487488 -0.09004241 -0.07128559 -3 -Lattice="3.71283457 0.0 0.0 -1.85641729 3.21540906 0.0 0.0 -0.0 4.54793742" Properties=species:S:1:pos:R:3:forces:R:3 subset=randcomp energy=7.26745639 stress="-0.11203199601700242 -0.0 -0.0 -0.0 -0.11203199601076093 -0.0 -0.0 -0.0 -1.4143270091461817" free_energy=7.26745639 dataset=MAD pbc="T T T" -Al 0.00000000 0.00000000 3.77663384 0.00000000 -0.00000000 -42.38740472 -Kr 1.85641730 1.07180301 2.27396871 -0.00000000 -0.00000000 -1.85230348 -Ta 0.00000000 0.00000000 0.77130358 0.00000000 0.00000000 44.23970820 -2 -Lattice="0.0 2.95075674 2.95075674 2.95075674 0.0 2.95075674 2.95075674 2.95075674 0.0" Properties=species:S:1:pos:R:3:forces:R:3 subset=randcomp energy=-10.17483158 stress="-0.05031053126948737 0.0 0.0 0.0 -0.05031053126948737 -0.0 0.0 -0.0 -0.05031053126948737" free_energy=-10.17483158 dataset=MAD pbc="T T T" -Cr 4.42613511 4.42613511 4.42613511 0.00000000 0.00000000 0.00000000 -Ho 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -4 -Lattice="4.89402503 0.0 0.0 0.0 4.89402503 0.0 0.0 0.0 4.2137007" Properties=species:S:1:pos:R:3:forces:R:3 subset=randcomp energy=-10.54664054 stress="-0.22320495480793873 -0.0 -0.0 -0.0 -0.2932112640773843 -0.0 -0.0 -0.0 0.03672043101629061" free_energy=-10.54664054 dataset=MAD pbc="T T T" -Br 0.00000000 2.44701251 0.00000000 -0.00000000 0.00000000 0.00000000 -In 2.44701251 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -Lu 0.00000000 0.00000000 2.10685035 0.00000000 0.00000000 0.00000000 -Sm 2.44701251 2.44701251 0.00000000 0.00000000 0.00000000 0.00000000 -10 -Lattice="2.11925152 -6.17716376 0.0 2.11925152 6.17716376 0.0 0.0 0.0 7.90923012" Properties=species:S:1:pos:R:3:forces:R:3 subset=randcomp energy=-25.85356353 stress="-0.040970203545489164 -0.0 -0.0 -0.0 -0.4417728828402088 0.038635338411748724 -0.0 0.038635338411748724 -0.10377046967954359" free_energy=-25.85356353 dataset=MAD pbc="T T T" -Au 0.00000000 0.00000000 3.95461506 0.00000000 -4.87447192 1.01697929 -Mg 2.11925152 4.12869383 7.48244751 0.00000000 -5.49671364 -2.74343790 -Mn 2.11925152 0.54908920 5.93192259 0.00000000 0.41594934 -0.78560710 -Mo 2.11925152 -4.12869383 0.42678261 0.00000000 6.44537288 -1.97253698 -O 2.11925152 -0.54908920 1.97730753 0.00000000 -0.53654082 -0.36166189 -Pb 2.11925152 -4.12869383 3.52783245 0.00000000 15.22298649 -1.64607472 -Pr 2.11925152 2.85251700 1.97730753 0.00000000 0.61912993 -2.28613173 -S 2.11925152 -2.85251700 5.93192259 0.00000000 0.55954106 1.43252632 -Tm 2.11925152 4.12869383 4.38139767 0.00000000 -11.60977118 4.69696203 -Yb 0.00000000 0.00000000 0.00000000 0.00000000 -0.74548214 2.64898267 -3 -Lattice="0.0 3.53104285 3.53104285 3.53104285 0.0 3.53104285 3.53104285 3.53104285 0.0" Properties=species:S:1:pos:R:3:forces:R:3 subset=randcomp energy=-15.12744181 stress="-0.04000894061729153 0.0 -0.0 0.0 -0.04000894061729153 -0.0 -0.0 -0.0 -0.04000894061729153" free_energy=-15.12744181 dataset=MAD pbc="T T T" -Pm 3.53104285 3.53104285 3.53104285 -0.00000000 -0.00000000 -0.00000000 -Sb 5.29656427 5.29656427 5.29656427 0.00000000 0.00000000 0.00000000 -Tb 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -8 -Lattice="0.0 3.80040367 3.80040367 3.80040367 0.0 3.80040367 3.80040367 3.80040367 0.0" Properties=species:S:1:pos:R:3:forces:R:3 subset=randcomp energy=51.49549446 stress="-1.3688444717380315 0.6578260725922584 -0.5721409385017037 0.6578260725922584 -1.3501687052890994 0.044364993052081865 -0.5721409385017037 0.044364993052081865 -1.346381598149207" free_energy=51.49549446 dataset=MAD pbc="T T T" -Cd 3.80040367 3.80040367 3.80040367 -0.27061760 -41.55647907 39.97876501 -He 2.85030275 2.85030275 4.75050459 -3.19114610 -3.07538649 2.99953527 -Mg 1.90020184 1.90020184 1.90020184 0.19693369 -0.07640910 0.02781377 -Ni 0.00000000 0.00000000 0.00000000 -0.10369984 0.13021330 -0.40715371 -Ni 4.75050459 4.75050459 4.75050459 16.19922452 16.15108238 16.01076627 -Pb 2.85030275 4.75050459 2.85030275 -16.56293906 17.26882142 -16.98337953 -Ti 5.70060551 5.70060551 5.70060551 -6.93533010 21.15204265 -31.24840372 -Zn 4.75050459 2.85030275 2.85030275 10.66757448 -9.99388508 -10.37794336 -4 -Lattice="0.0 3.20590201 3.20590201 3.20590201 -0.0 3.20590201 3.20590201 3.20590201 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 subset=randcomp energy=-18.30876181 stress="-0.13491727702409376 -0.0 -0.0 -0.0 -0.13491727702409376 0.0 -0.0 0.0 -0.13491727702409376" free_energy=-18.30876181 dataset=MAD pbc="T T T" -Br 4.80885302 4.80885302 4.80885302 0.00000000 0.00000000 -0.00000000 -C 1.60295100 1.60295100 1.60295100 -0.00000000 0.00000000 0.00000000 -Pb 3.20590201 3.20590201 3.20590201 -0.00000000 -0.00000000 0.00000000 -Zr 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -12 -Lattice="6.6688994 3.54090208 -0.00381645 -6.6688994 3.54090208 0.00381645 -2.37929309 0.0 5.55346444" Properties=species:S:1:pos:R:3:forces:R:3 subset=randcomp energy=-26.71477194 stress="-0.16121888791575606 0.02244917671563617 -0.08635011899681816 0.02244917671563617 -0.21377748875712468 0.08840575535253747 -0.08635011899681816 0.08840575535253747 -0.18905685667710878" free_energy=-26.71477194 dataset=MAD pbc="T T T" -Ba -2.81229835 2.60091580 2.90866313 -17.44355789 22.30938621 -23.08153105 -H -6.64662123 4.19281098 2.93924977 0.27978765 0.07247514 -0.26748506 -Mn 4.26732821 2.88899315 2.61421467 1.21413318 -0.02762553 0.15008505 -Na -1.62265181 4.48088836 0.13193091 -1.79664623 -2.60696030 -1.41891289 -Nd 2.14480315 1.77045104 2.77482399 -3.91465085 -0.88752162 -1.30914732 -Ni -0.59482327 5.75443647 1.38836611 -0.07390479 2.92273719 0.54082388 -O -3.33444970 1.77045104 0.00190822 1.16389321 0.32602336 -0.54923304 -Pb -1.78446982 1.32736769 4.16509833 17.76978509 -26.89994928 7.18338934 -Pt -5.45697475 2.88899315 0.16251755 2.53075102 -2.40096210 0.55547930 -Se -0.75664128 2.60091580 5.42153353 7.89338043 10.39143940 9.17880129 -Ta 0.43300526 4.48088836 2.64480131 1.67780409 -1.27713889 3.19820915 -Yb 3.07768166 4.19281101 5.39094689 -9.30077490 -1.92190357 5.81952135 -6 -Lattice="4.25424154 1.55004733 0.01374302 -4.25424154 1.55004733 -0.01374302 -3.52835023 0.0 6.27551331" Properties=species:S:1:pos:R:3:forces:R:3 subset=randcomp energy=-1.47221577 stress="-0.2560399678065256 0.0 -0.09592357486983 0.0 -0.3930718859794262 0.0 -0.09592357486983 0.0 -0.4137454610771962" free_energy=-1.47221577 dataset=MAD pbc="T T T" -Br -4.89529064 1.55004733 3.33055156 -4.72002165 0.00000000 -11.47847115 -Cr -2.31258349 1.55004731 5.59344046 1.14706181 0.00000000 1.99252396 -He 1.36694041 1.55004733 2.94496175 -0.33802318 0.00000000 -0.63483071 -Li -3.66671081 1.55004733 1.24711908 0.77557040 0.00000000 0.87604536 -Mg -1.21576674 1.55004731 0.68207285 -1.61038768 0.00000000 3.06292173 -Xe 0.13836058 1.55004733 5.02839423 4.74580031 0.00000000 6.18181080 -6 -Lattice="0.0 4.81352367 -2.73827153 0.0 4.81352367 2.73827153 4.60841302 0.0 0.0" Properties=species:S:1:pos:R:3:forces:R:3 subset=randcomp energy=39.95224806 stress="-1.6092866229021434 -0.04390407524788169 1.705859993535115e-05 -0.04390407524788169 -1.4020597212798875 0.00012085596399685025 1.705859993535115e-05 0.00012085596399685025 -0.0735459240449803" free_energy=39.95224806 dataset=MAD pbc="T T T" -Br 1.15210326 8.39356457 -0.02095227 -4.72150103 -84.73375056 0.02263302 -In 1.15210326 3.00914207 -0.02128250 -0.57299257 0.15002638 0.00255610 -Mg 3.45630977 1.23348277 -0.02095227 -1.29785350 47.04320462 0.01114610 -Sb 2.30420651 4.81352367 2.71697840 21.72677036 22.77488106 -0.01865111 -Sn 3.45630977 6.61790527 -0.02128250 0.66173285 -1.01222478 0.00164086 -Tb 0.00000000 4.81352367 2.71697840 -15.79615611 15.77786326 -0.01932498 -6 -Lattice="6.01026969 0.0 0.0 -3.00513484 5.20504623 0.0 -0.0 0.0 4.79095811" Properties=species:S:1:pos:R:3:forces:R:3 subset=randcomp energy=-45.91768773 stress="0.12145770899018227 -0.0018635957367229112 -0.0 -0.0018635957367229112 0.07843087563420774 -0.0 -0.0 -0.0 0.05015994412642974" free_energy=-45.91768773 dataset=MAD pbc="T T T" -Ca 3.00513485 0.00000000 0.00000000 0.03276440 1.06585343 0.00000000 -Mo -1.50256742 2.60252311 0.00000000 -1.31306088 -1.14741654 0.00000000 -Os 3.00513488 1.73501539 2.39547906 0.00842520 2.42308532 0.00000000 -Re 1.50256743 2.60252311 0.00000000 0.92757919 -1.01727486 0.00000000 -Re 0.00000000 0.00000000 0.00000000 0.05045043 -0.35744872 0.00000000 -Y -0.00000003 3.47003084 2.39547906 0.29384167 -0.96679862 0.00000000 -4 -Lattice="3.94474084 0.0 0.0 0.0 3.94474084 0.0 0.0 0.0 3.94474084" Properties=species:S:1:pos:R:3:forces:R:3 subset=randcomp energy=9.51072568 stress="-2.125957132334907 0.0 -0.0 0.0 -1.634979481601733 -0.0 -0.0 -0.0 -0.22868916294450026" free_energy=9.51072568 dataset=MAD pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 0.00000000 0.00000000 1.97237042 0.00000000 0.00000000 0.00000000 -Mo 0.00000000 1.97237042 0.00000000 -0.00000000 0.00000000 0.00000000 -Pb 1.97237042 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -4 -Lattice="28.73076406 0.0 0.0 0.0 25.0 0.0 0.0 0.0 29.08380303" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-16.98167794 stress="0.00020131091404825972 -0.0 -0.0 -0.0 5.137261331331992e-07 -0.0 -0.0 -0.0 0.00034683841518204735" free_energy=-16.98167794 dataset=MAD pbc="T T T" -Co 16.23076395 12.50000000 12.50000012 -1.12454856 0.00000000 0.81612702 -Co 12.50000011 12.50000000 12.50000012 1.12454856 -0.00000000 0.81612702 -Mo 14.36538203 12.50000000 13.94708336 -0.00000000 -0.00000000 0.21361432 -Te 14.36538203 12.50000000 16.58380291 -0.00000000 -0.00000000 -1.84586835 -8 -Lattice="29.08241218 0.0 0.0 0.0 29.11205323 0.0 0.0 0.0 30.70573452" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-46.64261896 stress="-8.303565179572492e-05 -2.542589841290986e-05 -0.0 -2.542589841290986e-05 -0.00012028333674209611 -0.0 -0.0 -0.0 -0.00024259419027468064" free_energy=-46.64261896 dataset=MAD pbc="T T T" -O 14.85868831 16.61205315 15.35286726 0.57398060 0.73258081 0.00000000 -O 12.49999999 15.31595688 15.35286726 -0.70698307 -0.13137934 0.00000000 -O 14.67885286 14.18663367 13.92643359 1.23826364 -0.89612685 -0.62563472 -O 14.67885286 14.18663367 16.77930093 1.23826364 -0.89612685 0.62563472 -Rb 16.58241219 12.50000008 15.35286726 -0.25568223 0.36459552 0.00000000 -V 14.13972688 15.14217044 15.35286726 -1.23389214 1.59212586 0.00000000 -V 14.13972688 13.23109719 12.49999992 -0.42697523 -0.38283457 -0.81147450 -V 14.13972688 13.23109719 18.20573460 -0.42697523 -0.38283457 0.81147450 -2 -Lattice="26.43877622 0.0 0.0 0.0 27.73962042 0.0 0.0 0.0 25.0" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-3.89843386 stress="3.117127621988579e-05 -5.6145613930556246e-05 -0.0 -5.6145613930556246e-05 0.00010861398034450711 -0.0 -0.0 -0.0 1.7065783912355041e-06" free_energy=-3.89843386 dataset=MAD pbc="T T T" -Pb 12.50000011 15.23962041 12.50000000 0.37573109 -0.71564119 -0.00000000 -Pb 13.93877611 12.50000001 12.50000000 -0.37573109 0.71564119 0.00000000 -2 -Lattice="26.43877622 0.0 0.0 0.0 27.73962042 0.0 0.0 0.0 25.0" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-3.89843386 stress="3.117127621988579e-05 -5.6145613930556246e-05 -0.0 -5.6145613930556246e-05 0.00010861398034450711 -0.0 -0.0 -0.0 1.7065783912355041e-06" free_energy=-3.89843386 dataset=MAD pbc="T T T" -Pb 12.50000011 15.23962041 12.50000000 0.37573109 -0.71564119 0.00000000 -Pb 13.93877611 12.50000001 12.50000000 -0.37573109 0.71564119 -0.00000000 -4 -Lattice="25.0 0.0 0.0 0.0 29.11447493 0.0 0.0 0.0 27.05723746" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-15.13103296 stress="3.5456203306496288e-06 -0.0 -0.0 -0.0 0.0005799123317228723 -0.0 -0.0 -0.0 0.0003899896939502265" free_energy=-15.15712647 dataset=MAD pbc="T T T" -O 12.50000000 14.55723747 14.55723749 -0.00000000 0.00000000 -3.69878684 -O 12.50000000 16.61447500 12.49999997 0.00000000 -2.75903493 -0.36875732 -O 12.50000000 12.49999993 12.49999997 0.00000000 2.75903493 -0.36875732 -Te 12.50000000 14.55723747 12.49999997 -0.00000000 0.00000000 4.43630149 -3 -Lattice="26.95044991 0.0 0.0 0.0 26.23060758 0.0 0.0 0.0 26.72558442" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-12.37340583 stress="0.00011131320210561397 5.13180625235597e-06 5.2403685654879335e-05 5.13180625235597e-06 1.1631095946647333e-05 1.4982555411408986e-05 5.2403685654879335e-05 1.4982555411408986e-05 5.3344274838640815e-05" free_energy=-12.37340583 dataset=MAD pbc="T T T" -F 14.33403635 12.50000010 12.50000001 0.45382768 0.15807296 0.47702407 -F 12.50000002 13.73060748 14.02026511 1.00585826 0.04168127 0.47831641 -Sb 14.45044989 13.41399959 14.22558441 -1.45968594 -0.19975423 -0.95534048 -7 -Lattice="31.08238964 0.0 0.0 0.0 28.92567971 0.0 0.0 0.0 29.47726345" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-17.43568083 stress="0.000266578924230424 -0.0 -4.172678538188791e-05 -0.0 8.528735735250594e-05 -0.0 -4.172678538188791e-05 -0.0 0.0002106504087117934" free_energy=-17.44684037 dataset=MAD pbc="T T T" -Cu 17.76898593 14.46283986 16.97726334 -1.20659135 0.00000000 -1.95437025 -S 15.45029344 16.42567979 12.50000011 -0.24941747 -0.51829772 0.35804542 -S 15.45029344 12.49999992 12.50000011 -0.24941747 0.51829772 0.35804542 -S 15.35077136 14.46283986 16.58602577 1.78238530 0.00000000 0.09744552 -S 18.58238969 14.46283986 14.76219349 -0.55612711 0.00000000 1.62788486 -S 12.49999995 14.46283986 13.69784703 0.67137107 0.00000000 -0.23700114 -Tl 16.05714011 14.46283986 14.08071011 -0.19220298 0.00000000 -0.25004984 -7 -Lattice="31.08238964 0.0 0.0 0.0 28.92567971 0.0 0.0 0.0 29.47726345" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-17.43568083 stress="0.000266578924230424 -0.0 -4.172677914037878e-05 -0.0 8.528735735250594e-05 -0.0 -4.172677914037878e-05 -0.0 0.00021065040247028428" free_energy=-17.44684037 dataset=MAD pbc="T T T" -Cu 17.76898593 14.46283986 16.97726334 -1.20659135 0.00000000 -1.95437026 -S 15.45029344 16.42567979 12.50000011 -0.24941747 -0.51829772 0.35804542 -S 15.45029344 12.49999992 12.50000011 -0.24941747 0.51829772 0.35804542 -S 15.35077136 14.46283986 16.58602577 1.78238530 0.00000000 0.09744552 -S 18.58238969 14.46283986 14.76219349 -0.55612711 0.00000000 1.62788486 -S 12.49999995 14.46283986 13.69784703 0.67137107 0.00000000 -0.23700114 -Tl 16.05714011 14.46283986 14.08071011 -0.19220298 0.00000000 -0.25004984 -4 -Lattice="26.87801714 0.0 0.0 0.0 26.10114854 0.0 0.0 0.0 26.55807826" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-14.79272675 stress="-4.358739173533196e-06 -1.1855247263885177e-06 2.1860823298314855e-06 -1.1855247263885177e-06 6.960440475302684e-05 -6.416497324038347e-05 2.1860823298314855e-06 -6.416497324038347e-05 2.713242063056323e-05" free_energy=-14.79272675 dataset=MAD pbc="T T T" -B 13.67306933 12.57310361 13.50933033 -0.05330081 3.93601909 -2.83523435 -H 14.06934161 13.60114850 14.05807813 0.03308735 -1.19293129 1.13390886 -H 14.37801710 12.50000004 12.50000013 0.07528400 -1.44963443 0.80163357 -H 12.50000004 12.67448908 13.20714721 -0.05507054 -1.29345337 0.89969192 -4 -Lattice="28.1014503 0.0 0.0 0.0 27.49700748 0.0 0.0 0.0 26.82620787" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-12.60520669 stress="0.0004044129352458468 3.1125482267429175e-05 -2.63344062397643e-05 3.1125482267429175e-05 0.00025580193511708994 -0.0001863273599953906 -2.63344062397643e-05 -0.0001863273599953906 0.000141746220143072" free_energy=-12.60520669 dataset=MAD pbc="T T T" -I 14.15664373 13.92216522 13.39438944 3.70195508 -1.51261365 0.96631993 -O 15.60145029 14.99700756 12.49999991 -2.20817389 -1.35791873 1.08786183 -O 15.42976617 12.65163079 14.32620796 -2.59116568 2.07328618 -1.51217685 -O 12.50000001 12.49999992 14.29047894 1.09738449 0.79724619 -0.54200492 -5 -Lattice="29.67097004 0.0 0.0 0.0 30.18149805 0.0 0.0 0.0 25.0" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-24.61145426 stress="0.0002498548754257294 -5.6782385174597105e-05 -0.0 -5.6782385174597105e-05 0.0004580242156033838 -0.0 -0.0 -0.0 7.042794067464151e-07" free_energy=-24.61145426 dataset=MAD pbc="T T T" -Al 12.49999989 15.75679372 12.50000000 1.04874449 0.28625687 0.00000000 -Al 17.17097015 17.06469023 12.50000000 -1.03729950 -0.29721437 0.00000000 -Ta 15.18758122 15.13998622 12.50000000 -0.38415300 1.28936928 0.00000000 -Ta 14.48338882 17.68149803 12.50000000 0.69555103 -2.55066507 0.00000000 -Ta 15.84315537 12.50000002 12.50000000 -0.32284302 1.27225329 0.00000000 -3 -Lattice="27.8040806 0.0 0.0 0.0 26.81126178 0.0 0.0 0.0 26.0086711" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-10.7958429 stress="0.0002877520892607947 5.416261782466274e-05 0.00012098757245827863 5.416261782466274e-05 8.686735169715941e-05 8.263789290215064e-06 0.00012098757245827863 8.263789290215064e-06 5.56671086334204e-05" free_energy=-10.79584299 dataset=MAD pbc="T T T" -Bi 15.30408053 13.93798994 13.50867099 -2.38857071 -0.11961807 -1.07532560 -O 13.37387093 14.31126169 12.54795125 1.31619035 -0.81860543 0.76544348 -Pd 12.50000007 12.50000009 12.50000011 1.07238036 0.93822350 0.30988212 -8 -Lattice="28.48976466 0.0 0.0 0.0 28.48976466 0.0 0.0 0.0 28.48976466" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-35.31453163 stress="4.809064681116585e-05 -6.331698932752272e-06 -6.3316926912431465e-06 -6.331698932752272e-06 4.809064681116585e-05 -6.331698932752272e-06 -6.3316926912431465e-06 -6.331698932752272e-06 4.809064681116585e-05" free_energy=-35.31453163 dataset=MAD pbc="T T T" -B 14.11195621 14.11195621 14.11195621 -0.30673115 -0.30673115 -0.30673115 -K 15.98976475 15.98976475 15.98976475 -0.10390213 -0.10390213 -0.10390213 -Mg 14.47585256 12.49999991 15.90244590 -0.14735027 0.41802302 -0.48806062 -Mg 12.49999991 15.90244590 14.47585256 0.41802302 -0.48806062 -0.14735027 -Mg 15.90244590 14.47585256 12.49999991 -0.48806062 -0.14735027 0.41802302 -O 13.20179626 14.03611475 15.14613210 -0.16739895 0.12374932 0.67167078 -O 14.03611475 15.14613210 13.20179626 0.12374932 0.67167078 -0.16739895 -O 15.14613210 13.20179626 14.03611475 0.67167078 -0.16739895 0.12374932 -8 -Lattice="31.59558861 0.0 0.0 0.0 30.07728648 0.0 0.0 0.0 28.66166599" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-19.46570666 stress="0.0003283459471136979 -0.0 -0.0 -0.0 0.0002865077757599495 6.753043241011448e-05 -0.0 6.753043241011448e-05 0.00030918900174229784" free_energy=-19.47449913 dataset=MAD pbc="T T T" -Sn 14.69852943 15.03864324 14.33083299 0.03600794 0.00000000 0.00000000 -Sn 19.09558861 15.03864324 14.33083299 -1.90897084 0.00000000 0.00000000 -Te 16.89705918 16.30796488 16.16166598 0.44653291 -0.81822993 -1.09671305 -Te 12.50000000 16.30796488 16.16166598 0.56537972 -0.53772549 -0.67366756 -Te 14.69852943 12.49999995 16.16166598 -0.07543118 0.85374934 -0.52298852 -Te 12.50000000 13.76932160 12.50000001 0.56537972 0.53772549 0.67366756 -Te 16.89705918 13.76932160 12.50000001 0.44653291 0.81822993 1.09671305 -Te 14.69852943 17.57728653 12.50000001 -0.07543118 -0.85374934 0.52298852 -6 -Lattice="28.54217251 0.0 0.0 0.0 29.0901485 0.0 0.0 0.0 27.78028436" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-24.15574108 stress="0.00028154610056334685 3.3428767655626504e-05 4.050492883087762e-05 3.3428767655626504e-05 0.0003201020932036309 -2.338800823425422e-05 4.050492883087762e-05 -2.338800823425422e-05 0.00027627442209147984" free_energy=-24.15574108 dataset=MAD pbc="T T T" -S 12.49999992 15.56761130 15.28028428 1.47028582 -0.84886970 -1.16523625 -S 14.27108626 16.59014863 12.50000008 0.08492346 -1.30543890 0.76465039 -S 12.49999992 13.52253720 12.50000008 1.17281016 0.57908765 0.76463536 -S 16.04217259 15.56761130 15.28028428 -0.99632421 -0.70481335 -0.92793589 -S 14.27108626 12.49999987 15.28028428 0.11222798 1.21547271 -0.92795029 -Ti 14.27108626 14.54507425 13.89014218 -1.84392320 1.06456159 1.49183668 -7 -Lattice="31.08238964 0.0 0.0 0.0 28.92567971 0.0 0.0 0.0 29.47726345" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-17.43568083 stress="0.000266578924230424 -0.0 -4.172678538188791e-05 -0.0 8.528735735250594e-05 -0.0 -4.172678538188791e-05 -0.0 0.0002106504087117934" free_energy=-17.44684037 dataset=MAD pbc="T T T" -Cu 17.76898593 14.46283986 16.97726334 -1.20659135 0.00000000 -1.95437025 -S 15.45029344 16.42567979 12.50000011 -0.24941747 -0.51829772 0.35804542 -S 15.45029344 12.49999992 12.50000011 -0.24941747 0.51829772 0.35804542 -S 15.35077136 14.46283986 16.58602577 1.78238530 0.00000000 0.09744552 -S 18.58238969 14.46283986 14.76219349 -0.55612711 0.00000000 1.62788486 -S 12.49999995 14.46283986 13.69784703 0.67137107 0.00000000 -0.23700114 -Tl 16.05714011 14.46283986 14.08071011 -0.19220298 0.00000000 -0.25004984 -7 -Lattice="31.08238964 0.0 0.0 0.0 28.92567971 0.0 0.0 0.0 29.47726345" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-17.43568083 stress="0.000266578924230424 -0.0 -4.172677914037878e-05 -0.0 8.528735735250594e-05 -0.0 -4.172677914037878e-05 -0.0 0.00021065040247028428" free_energy=-17.44684037 dataset=MAD pbc="T T T" -Cu 17.76898593 14.46283986 16.97726334 -1.20659135 0.00000000 -1.95437026 -S 15.45029344 16.42567979 12.50000011 -0.24941747 -0.51829772 0.35804542 -S 15.45029344 12.49999992 12.50000011 -0.24941747 0.51829772 0.35804542 -S 15.35077136 14.46283986 16.58602577 1.78238530 0.00000000 0.09744552 -S 18.58238969 14.46283986 14.76219349 -0.55612711 0.00000000 1.62788486 -S 12.49999995 14.46283986 13.69784703 0.67137107 0.00000000 -0.23700114 -Tl 16.05714011 14.46283986 14.08071011 -0.19220298 0.00000000 -0.25004984 -2 -Lattice="26.43877622 0.0 0.0 0.0 27.73962042 0.0 0.0 0.0 25.0" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-3.89843386 stress="3.117127621988579e-05 -5.6145613930556246e-05 -0.0 -5.6145613930556246e-05 0.00010861398034450711 -0.0 -0.0 -0.0 1.7065783912355041e-06" free_energy=-3.89843386 dataset=MAD pbc="T T T" -Pb 12.50000011 15.23962041 12.50000000 0.37573109 -0.71564119 -0.00000000 -Pb 13.93877611 12.50000001 12.50000000 -0.37573109 0.71564119 0.00000000 -2 -Lattice="26.43877622 0.0 0.0 0.0 27.73962042 0.0 0.0 0.0 25.0" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-3.89843386 stress="3.117127621988579e-05 -5.6145613930556246e-05 -0.0 -5.6145613930556246e-05 0.00010861398034450711 -0.0 -0.0 -0.0 1.7065783912355041e-06" free_energy=-3.89843386 dataset=MAD pbc="T T T" -Pb 12.50000011 15.23962041 12.50000000 0.37573109 -0.71564119 0.00000000 -Pb 13.93877611 12.50000001 12.50000000 -0.37573109 0.71564119 -0.00000000 -2 -Lattice="27.1378693 0.0 0.0 0.0 26.33222157 0.0 0.0 0.0 25.45413814" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-6.67723054 stress="0.0002133027380148375 0.00013230747924292767 4.517110601942445e-05 0.00013230747924292767 8.344938271115235e-05 2.8155185523476092e-05 4.517110601942445e-05 2.8155185523476092e-05 1.0574733010109844e-05" free_energy=-6.67723054 dataset=MAD pbc="T T T" -Ir 14.63786927 13.83222146 12.95413805 -1.80663966 -1.12561283 -0.38450343 -Sn 12.50000003 12.50000011 12.50000009 1.80663966 1.12561283 0.38450343 -8 -Lattice="28.94930888 0.0 0.0 0.0 27.96167645 0.0 0.0 0.0 29.13579313" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-21.35907613 stress="0.0003131156599635735 7.498749416279088e-05 -0.0 7.498749416279088e-05 0.00013421125811499546 -0.0 -0.0 -0.0 4.353090607774271e-06" free_energy=-21.35909248 dataset=MAD pbc="T T T" -Cs 12.50000008 12.49999986 12.49999996 0.64343941 0.88776484 0.27021549 -Cs 16.44930880 12.49999986 12.49999996 -0.56643982 0.24523265 -0.08949999 -Cs 12.50000008 12.49999986 16.63579317 0.64343941 0.88776484 -0.27021549 -Cs 16.44930880 12.49999986 16.63579317 -0.56643982 0.24523265 0.08949999 -Cs 16.44930880 15.46167659 14.56789656 -1.27181681 0.38961215 0.00000000 -O 14.47465444 13.24173282 14.56789656 0.32646466 -1.12905486 0.00000000 -O 14.47465444 14.71994363 12.49999996 0.39567649 -0.76327613 -0.17706320 -O 14.47465444 14.71994363 16.63579317 0.39567649 -0.76327613 0.17706320 -2 -Lattice="25.75470615 0.0 0.0 0.0 26.49050345 0.0 0.0 0.0 26.05319585" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-11.94509793 stress="9.127387586456037e-05 -0.00017730593263691195 -0.000125282161401016 -0.00017730593263691195 0.0003519391012699017 0.00024743638426208647 -0.000125282161401016 0.00024743638426208647 0.0001764491981282567" free_energy=-11.94509793 dataset=MAD pbc="T T T" -O 12.50000001 13.99050350 13.55319580 2.11481037 -4.17611528 -2.95110492 -Zr 13.25470614 12.49999995 12.50000005 -2.11481037 4.17611528 2.95110492 -7 -Lattice="27.44340857 0.0 0.0 0.0 28.53962778 0.0 0.0 0.0 28.2888327" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-37.01147237 stress="6.42302094937672e-05 5.229055206046358e-06 -1.599083376164067e-05 5.229055206046358e-06 7.183773530694127e-05 -9.894383549352064e-06 -1.599083376164067e-05 -9.894383549352064e-06 1.91665198463992e-05" free_energy=-37.01147237 dataset=MAD pbc="T T T" -C 13.19910549 14.36053994 14.36615695 -0.88990579 -0.78612003 -0.54390685 -Li 13.10481296 12.49999994 15.78883262 -0.05921859 1.02760966 -0.85712466 -Li 14.72212685 16.03962784 15.16954848 -0.48772516 -0.55166781 -0.29036725 -Li 14.94340854 15.09924911 12.50000008 -0.57000538 0.21680722 0.26617989 -O 12.50000003 13.34475351 14.01225432 0.19504170 -0.51696708 0.59669577 -O 13.36875104 15.39110447 13.60097458 1.18059836 0.66587995 -0.46128277 -O 13.77846988 14.35748848 15.54128581 0.63121486 -0.05554191 1.28980588 -4 -Lattice="26.90492209 0.0 0.0 0.0 27.50183696 0.0 0.0 0.0 26.96557475" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-28.10684981 stress="4.664666743338364e-05 1.521486438107436e-06 -6.102953864797776e-06 1.521486438107436e-06 4.455021941610896e-05 -3.193848876314848e-06 -6.102953864797776e-06 -3.193848876314848e-06 3.505834454877599e-05" free_energy=-28.10684981 dataset=MAD pbc="T T T" -O 14.40492219 14.40492206 14.46557471 -0.54498536 -0.28510619 0.09793623 -O 13.80800717 12.49999990 12.50000004 -0.46478156 0.07368696 0.36518366 -O 12.49999990 15.00183706 12.50000004 -0.20558569 -0.42418903 0.36516987 -Tc 13.15400367 13.75091848 13.48278737 1.21535262 0.63560826 -0.82828976 -4 -Lattice="26.90492209 0.0 0.0 0.0 27.50183696 0.0 0.0 0.0 26.96557475" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-28.10684981 stress="4.664666743338364e-05 1.521486438107436e-06 -6.102960106306902e-06 1.521486438107436e-06 4.455021941610896e-05 -3.193848876314848e-06 -6.102960106306902e-06 -3.193848876314848e-06 3.505834454877599e-05" free_energy=-28.10684981 dataset=MAD pbc="T T T" -O 14.40492219 14.40492206 14.46557471 -0.54498536 -0.28510619 0.09793623 -O 13.80800717 12.49999990 12.50000004 -0.46478156 0.07368696 0.36518366 -O 12.49999990 15.00183706 12.50000004 -0.20558569 -0.42418903 0.36516987 -Tc 13.15400367 13.75091848 13.48278737 1.21535262 0.63560826 -0.82828976 -5 -Lattice="27.40297406 0.0 0.0 0.0 27.31220463 0.0 0.0 0.0 27.67129293" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-26.36873893 stress="-0.00011313006796310382 -7.087137493199901e-05 -6.954676441624931e-05 -7.087137493199901e-05 -1.2315808222284104e-05 -1.3087695655882087e-05 -6.954676441624931e-05 -1.3087695655882087e-05 -7.677355817274451e-06" free_energy=-26.36873897 dataset=MAD pbc="T T T" -H 14.78167061 12.49999991 12.49999992 -0.72435841 0.83262829 0.83402137 -N 14.15398220 13.07933793 13.13005949 1.17447237 -1.26688516 -1.39766351 -N 13.89764081 14.81220472 15.17129301 -0.06828757 0.02083250 -0.06899373 -P 14.90297399 14.12190814 14.18850609 0.91676044 0.68094614 0.81026891 -P 12.50000007 12.91562830 13.01099240 -1.29858683 -0.26752178 -0.17763304 -5 -Lattice="27.84478582 0.0 0.0 0.0 27.84478582 0.0 0.0 0.0 27.84478582" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-8.40511487 stress="0.00015675432829284234 0.0 -0.0 0.0 0.00015675432829284234 0.0 -0.0 0.0 0.00015675432829284234" free_energy=-8.40511487 dataset=MAD pbc="T T T" -Cu 13.92239291 13.92239291 13.92239291 0.00000000 0.00000000 0.00000000 -Cu 12.49999994 12.49999994 15.34478588 0.42717494 0.42717494 -0.42717494 -Cu 15.34478588 15.34478588 15.34478588 -0.42717494 -0.42717494 -0.42717494 -Cu 15.34478588 12.49999994 12.49999994 -0.42717494 0.42717494 0.42717494 -Cu 12.49999994 15.34478588 12.49999994 0.42717494 -0.42717494 0.42717494 -2 -Lattice="26.62609788 0.0 0.0 0.0 26.62609788 0.0 0.0 0.0 26.62609788" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-6.50033067 stress="0.00018240685590211305 0.00018085967941244347 0.00018085967941244347 0.00018085967941244347 0.00018240685590211305 0.00018085967941244347 0.00018085967941244347 0.00018085967941244347 0.00018240685590211305" free_energy=-6.50033067 dataset=MAD pbc="T T T" -Pt 12.50000001 12.50000001 12.50000001 2.10041454 2.10041454 2.10041454 -Sc 14.12609787 14.12609787 14.12609787 -2.10041454 -2.10041454 -2.10041454 -2 -Lattice="25.25956349 0.0 0.0 0.0 26.96305476 0.0 0.0 0.0 26.96305476" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-1.94096458 stress="1.2448995785521327e-05 6.754966874124044e-06 -6.754966874124044e-06 6.754966874124044e-06 6.257816316776453e-05 -5.099429672067276e-05 -6.754966874124044e-06 -5.099429672067276e-05 6.257816316776453e-05" free_energy=-1.95647578 dataset=MAD pbc="T T T" -Mg 12.75956361 14.46305483 12.49999993 -0.06283265 -0.47557675 0.47557675 -Ni 12.49999988 12.49999993 14.46305483 0.06283265 0.47557675 -0.47557675 -3 -Lattice="25.0 0.0 0.0 0.0 29.0080685 0.0 0.0 0.0 26.5307628" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-7.93431997 stress="5.291489021832567e-07 -0.0 -0.0 -0.0 0.0003685748701695198 -0.0 -0.0 -0.0 0.00021969487972196483" free_energy=-7.93605196 dataset=MAD pbc="T T T" -Pd 12.50000000 14.50403425 12.49999993 -0.00000000 -0.00000000 2.75521566 -Se 12.50000000 16.50806856 14.03076287 0.00000000 -1.76734026 -1.37760783 -Se 12.50000000 12.49999994 14.03076287 0.00000000 1.76734026 -1.37760783 -3 -Lattice="26.42654531 0.0 0.0 0.0 26.64723264 0.0 0.0 0.0 27.7531167" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-17.80692884 stress="0.00033651850426501994 -0.00022064978692766106 0.0002930966748007612 -0.00022064978692766106 0.0005909535301590141 0.00016905298484804854 0.0002930966748007612 0.00016905298484804854 0.0005714287976208622" free_energy=-17.80692884 dataset=MAD pbc="T T T" -Nb 13.92654520 12.49999992 13.87655835 -4.86914847 8.43633288 0.00133224 -O 13.92654520 14.14723272 15.25311682 0.34818213 -5.42309807 -4.02791232 -O 12.50000011 13.32361632 12.49999988 4.52096634 -3.01323481 4.02658007 -2 -Lattice="25.3031495 0.0 0.0 0.0 25.76645303 0.0 0.0 0.0 25.991478" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-13.91907391 stress="4.375212388569139e-05 -0.0001062231640323284 0.00013741667874922971 -0.0001062231640323284 0.00027033873442974663 -0.0003474296046849419 0.00013741667874922971 -0.0003474296046849419 0.00045117339163210443" free_energy=-13.91907391 dataset=MAD pbc="T T T" -C 12.80314947 12.50000000 13.49147810 -2.34817084 5.93806285 -7.68068732 -O 12.50000003 13.26645303 12.49999990 2.34817084 -5.93806285 7.68068732 -2 -Lattice="25.65770062 0.0 0.0 0.0 26.05193577 0.0 0.0 0.0 25.16063335" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-12.04537628 stress="0.00012662990919109536 0.00019830509063436212 3.042430489071833e-05 0.00019830509063436212 0.0003198930276139503 4.8291848099347826e-05 3.042430489071833e-05 4.8291848099347826e-05 1.0390446211659012e-05" free_energy=-12.04538093 dataset=MAD pbc="T T T" -N 13.15770070 13.55193589 12.66063344 -3.16813902 -5.06727275 -0.77357356 -O 12.49999992 12.49999988 12.49999991 3.16813902 5.06727275 0.77357356 -4 -Lattice="26.90492209 0.0 0.0 0.0 27.50183696 0.0 0.0 0.0 26.96557475" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-28.10684981 stress="4.664666743338364e-05 1.521486438107436e-06 -6.102953864797776e-06 1.521486438107436e-06 4.455021941610896e-05 -3.193848876314848e-06 -6.102953864797776e-06 -3.193848876314848e-06 3.505834454877599e-05" free_energy=-28.10684981 dataset=MAD pbc="T T T" -O 14.40492219 14.40492206 14.46557471 -0.54498536 -0.28510619 0.09793623 -O 13.80800717 12.49999990 12.50000004 -0.46478156 0.07368696 0.36518366 -O 12.49999990 15.00183706 12.50000004 -0.20558569 -0.42418903 0.36516987 -Tc 13.15400367 13.75091848 13.48278737 1.21535262 0.63560826 -0.82828976 -4 -Lattice="26.90492209 0.0 0.0 0.0 27.50183696 0.0 0.0 0.0 26.96557475" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-28.10684981 stress="4.664666743338364e-05 1.521486438107436e-06 -6.102960106306902e-06 1.521486438107436e-06 4.455021941610896e-05 -3.193848876314848e-06 -6.102960106306902e-06 -3.193848876314848e-06 3.505834454877599e-05" free_energy=-28.10684981 dataset=MAD pbc="T T T" -O 14.40492219 14.40492206 14.46557471 -0.54498536 -0.28510619 0.09793623 -O 13.80800717 12.49999990 12.50000004 -0.46478156 0.07368696 0.36518366 -O 12.49999990 15.00183706 12.50000004 -0.20558569 -0.42418903 0.36516987 -Tc 13.15400367 13.75091848 13.48278737 1.21535262 0.63560826 -0.82828976 -3 -Lattice="25.0 0.0 0.0 0.0 27.08675107 0.0 0.0 0.0 28.83288201" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-8.54794111 stress="3.704710156759267e-07 -0.0 -0.0 -0.0 1.7919035658918037e-05 1.8912952296651066e-05 -0.0 1.8912952296651066e-05 0.00010533266295930212" free_energy=-8.54794111 dataset=MAD pbc="T T T" -K 12.50000000 13.11393704 12.50000007 -0.00000000 0.15720012 0.63156915 -S 12.50000000 14.58675096 15.22454480 -0.00000000 -0.20857397 -0.36407908 -Sb 12.50000000 12.50000011 16.33288194 0.00000000 0.05137385 -0.26749007 -4 -Lattice="26.90640619 0.0 0.0 0.0 29.39502904 0.0 0.0 0.0 25.0" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-14.39018169 stress="3.7166951025827875e-05 -6.829677738360867e-06 -0.0 -6.829677738360867e-06 1.6638452748542316e-05 -0.0 -0.0 -0.0 4.034867264991114e-06" free_energy=-14.39018169 dataset=MAD pbc="T T T" -F 14.40640612 14.40640614 12.50000000 0.23170146 1.77482413 0.00000000 -F 12.50000007 12.50000006 12.50000000 0.34106933 -0.06540351 0.00000000 -Ga 14.40640612 12.50000006 12.50000000 -0.50316736 -0.88629640 0.00000000 -K 14.40640612 16.89502898 12.50000000 -0.06960343 -0.82312422 0.00000000 -2 -Lattice="25.55869589 0.0 0.0 0.0 26.13467805 0.0 0.0 0.0 26.94089377" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-4.7169121 stress="9.167971751245268e-06 -1.612315999661852e-05 2.7595122426592338e-05 -1.612315999661852e-05 3.419143638024555e-05 -5.603658724914531e-05 2.7595122426592338e-05 -5.603658724914531e-05 9.803940961363454e-05" free_energy=-4.73101684 dataset=MAD pbc="T T T" -Na 12.50000009 13.63467793 12.50000006 0.25459520 -0.52029977 0.88918304 -O 13.05869580 12.50000012 14.44089371 -0.25459520 0.52029977 -0.88918304 -4 -Lattice="27.4404052 0.0 0.0 0.0 28.7910871 0.0 0.0 0.0 27.37537817" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-16.91316843 stress="9.556665476965124e-05 -0.0 4.966949271814016e-05 -0.0 0.00024037663825583644 -0.0 4.966949271814016e-05 -0.0 0.00015265414987635802" free_energy=-16.91316866 dataset=MAD pbc="T T T" -As 14.94040525 14.39554355 13.69620420 -0.81920461 0.00000000 0.15035684 -Sc 13.49142179 12.49999999 14.87537808 -0.01992942 1.36436501 -0.72691148 -Sc 13.49142179 16.29108711 14.87537808 -0.01992942 -1.36436501 -0.72691148 -Sc 12.49999995 14.39554355 12.50000009 0.85906345 0.00000000 1.30346612 -8 -Lattice="29.41316086 0.0 0.0 0.0 26.69129634 0.0 0.0 0.0 28.89787677" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-40.74254437 stress="-0.00028210267465662923 2.9320050854657933e-06 -1.757618956263327e-05 2.9320050854657933e-06 0.00018851890988721637 -3.214600021705672e-05 -1.757618956263327e-05 -3.214600021705672e-05 3.122803026236744e-05" free_energy=-40.74254437 dataset=MAD pbc="T T T" -Fe 13.01528397 12.50000011 13.86093219 1.81228057 2.33153306 0.21837965 -Fe 16.39787689 12.50000011 15.55222869 -0.55951219 1.16530225 -1.11654453 -Fe 15.55222851 14.19129623 13.01528409 0.14863177 -0.89003683 0.54402383 -Fe 13.86093235 14.19129623 16.39787679 0.24888760 -0.69860490 -1.26091201 -O 14.70658043 13.34564817 14.70658030 0.39134955 -0.76918855 3.22536429 -O 14.19129627 13.01528412 12.49999998 -2.02490236 -0.80845984 -1.66647963 -O 12.50000010 13.67601222 15.22186440 -2.18018376 -0.53946776 -0.03494266 -O 16.91316076 13.67601222 14.19129647 2.16344882 0.20892257 0.09111106 -8 -Lattice="29.93269136 0.0 0.0 0.0 28.82345521 0.0 0.0 0.0 28.21845758" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-39.93474831 stress="0.0004683410120073574 0.0002523246405868414 -0.00022745703892373265 0.0002523246405868414 4.743500748503745e-05 -0.00016375526680010834 -0.00022745703892373265 -0.00016375526680010834 0.00015436853015400088" free_energy=-39.93475333 dataset=MAD pbc="T T T" -O 14.99538997 14.91328397 14.27644008 -0.42834619 1.54715097 -1.14935028 -O 17.43269139 14.28050537 13.93695906 -1.32511559 -1.10216806 0.89815673 -O 12.49999997 14.76544674 13.37126392 2.27042018 1.66017903 -1.72938672 -O 14.52518660 12.69064422 15.71845744 2.10183796 0.34739297 -1.07818022 -O 15.35792066 12.50000012 13.14196102 -0.11017971 -0.76482893 -0.80437488 -O 16.60125611 16.32345509 12.50000014 -1.30747084 -0.45310840 0.11927158 -Te 14.08204508 15.62533429 12.57256870 -1.00059182 -1.67671497 2.49963447 -V 15.72754779 13.31769906 14.47129022 -0.20055398 0.44209739 1.24422932 -4 -Lattice="28.51264062 0.0 0.0 0.0 28.1858239 0.0 0.0 0.0 27.93051517" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-7.85067724 stress="4.539378434050859e-05 3.117312994809617e-05 -3.671985924412261e-06 3.117312994809617e-05 5.2060152992590716e-05 1.9011256065383725e-05 -3.671985924412261e-06 1.9011256065383725e-05 2.8880829615960403e-05" free_energy=-7.85068729 dataset=MAD pbc="T T T" -K 13.57930420 14.37290091 12.50000014 0.05365399 0.10488405 0.13840343 -S 16.01264052 12.49999998 12.80947527 -0.18327059 -0.04035820 0.07873238 -S 12.50000010 12.49999998 14.79774642 0.38066463 0.35453944 -0.00220243 -S 14.10071970 15.68582392 15.43051503 -0.25104803 -0.41906529 -0.21493338 -4 -Lattice="28.82484725 0.0 0.0 0.0 28.31241488 0.0 0.0 0.0 25.7963691" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-12.83155624 stress="0.00018122046984746516 -0.0 -0.0 -0.0 0.0001812232036284623 -7.614641133577575e-10 -0.0 -7.614641133577575e-10 1.1566858334723744e-05" free_energy=-12.83155624 dataset=MAD pbc="T T T" -Si 14.41242363 13.60413828 13.29636905 -0.00000000 -0.00001825 -0.29811490 -Si 14.41242363 15.81241491 12.50000005 -0.00000000 -1.14985634 0.09936773 -Si 16.32484732 12.49999997 12.50000005 -0.99580878 0.57493729 0.09937359 -Si 12.49999993 12.49999997 12.50000005 0.99580878 0.57493729 0.09937359 -2 -Lattice="25.9111677 0.0 0.0 0.0 26.77882101 0.0 0.0 0.0 26.86220166" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-7.90631553 stress="6.365798793710622e-05 -0.00012339746282234604 0.00012918532658194186 -0.00012339746282234604 0.00024175898897250966 -0.0002522200703429463 0.00012918532658194186 -0.0002522200703429463 0.0002649401411113139" free_energy=-7.90631553 dataset=MAD pbc="T T T" -S 13.41116773 12.49999990 14.36220169 -1.29338744 2.52539820 -2.64392507 -Y 12.49999997 14.27882111 12.49999997 1.29338744 -2.52539820 2.64392507 -6 -Lattice="4.13279879 0.0 0.0 -2.0663994 3.57910874 0.0 0.0 0.0 9.17397314" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-19.36184116 stress="-0.010456897337345044 -0.0 -0.0 -0.0 -0.010456897337345044 -0.0 -0.0 -0.0 -0.006530284910021825" free_energy=-19.36184116 dataset=MAD pbc="T T T" -Be -0.00000002 2.38607251 6.88047985 -0.00000000 -0.00000000 -0.00000000 -Be 2.06639941 1.19303623 2.29349328 -0.00000000 -0.00000000 -0.00000000 -Na 0.00000000 0.00000000 4.58698657 0.00000000 -0.00000000 0.00000000 -Na 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -Sb -0.00000002 2.38607251 2.29349328 -0.00000000 0.00000000 0.00000000 -Sb 2.06639941 1.19303623 6.88047985 0.00000000 -0.00000000 0.00000000 -48 -Lattice="8.58249644 0.0 0.0 0.0 8.58249644 0.0 0.0 0.0 4.98132423" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-313.15056348 stress="-0.017978200559197674 -0.0 -0.0 -0.0 -0.017978200559197674 -0.0 -0.0 -0.0 -0.01960110718899338" free_energy=-313.15056348 dataset=MAD pbc="T T T" -B 3.57419626 1.45909065 0.47567691 0.07595394 -0.02122585 -0.06717319 -B 0.71705196 5.75033879 2.96633903 -0.07595394 -0.02122585 -0.06717319 -B 7.12340587 3.57419626 4.50564732 0.02122585 0.07595394 0.06717319 -B 5.75033879 7.86544448 2.01498520 -0.02122585 0.07595394 0.06717319 -B 5.00830018 7.12340587 0.47567691 -0.07595394 0.02122585 -0.06717319 -B 7.86544448 2.83215757 2.96633903 0.07595394 0.02122585 -0.06717319 -B 1.45909065 5.00830018 4.50564732 -0.02122585 -0.07595394 0.06717319 -B 2.83215757 0.71705196 2.01498520 0.02122585 -0.07595394 0.06717319 -B 1.45909065 3.57419626 0.47567691 -0.02122585 0.07595394 -0.06717319 -B 2.83215757 7.86544448 2.96633903 0.02122585 0.07595394 -0.06717319 -B 5.00830018 1.45909065 4.50564732 -0.07595394 -0.02122585 0.06717319 -B 7.86544448 5.75033879 2.01498520 0.07595394 -0.02122585 0.06717319 -B 7.12340587 5.00830018 0.47567691 0.02122585 -0.07595394 -0.06717319 -B 5.75033879 0.71705196 2.96633903 -0.02122585 -0.07595394 -0.06717319 -B 3.57419626 7.12340587 4.50564732 0.07595394 0.02122585 0.06717319 -B 0.71705196 2.83215757 2.01498520 -0.07595394 0.02122585 0.06717319 -B 3.58016316 2.34639290 2.03436793 0.00185845 -0.00777408 0.02653584 -B 0.71108506 6.63764112 4.52503005 -0.00185845 -0.00777408 0.02653584 -B 6.23610354 3.58016316 2.94695630 0.00777408 0.00185845 -0.02653584 -B 6.63764112 7.87141138 0.45629418 -0.00777408 0.00185845 -0.02653584 -B 5.00233328 6.23610354 2.03436793 -0.00185845 0.00777408 0.02653584 -B 7.87141138 1.94485532 4.52503005 0.00185845 0.00777408 0.02653584 -B 2.34639290 5.00233328 2.94695630 -0.00777408 -0.00185845 -0.02653584 -B 1.94485532 0.71108506 0.45629418 0.00777408 -0.00185845 -0.02653584 -B 2.34639290 3.58016316 2.03436793 -0.00777408 0.00185845 0.02653584 -B 1.94485532 7.87141138 4.52503005 0.00777408 0.00185845 0.02653584 -B 5.00233328 2.34639290 2.94695630 -0.00185845 -0.00777408 -0.02653584 -B 7.87141138 6.63764112 0.45629418 0.00185845 -0.00777408 -0.02653584 -B 6.23610354 5.00233328 2.03436793 0.00777408 -0.00185845 0.02653584 -B 6.63764112 0.71108506 4.52503005 -0.00777408 -0.00185845 0.02653584 -B 3.58016316 6.23610354 2.94695630 0.00185845 0.00777408 -0.02653584 -B 0.71108506 1.94485532 0.45629418 -0.00185845 0.00777408 -0.02653584 -B 3.23017307 3.23017307 0.57241772 0.00134030 0.00134030 0.01053620 -B 1.06107515 7.52142129 3.06307983 -0.00134030 0.00134030 0.01053620 -B 5.35232337 3.23017307 4.40890651 -0.00134030 0.00134030 -0.01053620 -B 7.52142129 7.52142129 1.91824440 0.00134030 0.00134030 -0.01053620 -B 5.35232337 5.35232337 0.57241772 -0.00134030 -0.00134030 0.01053620 -B 7.52142129 1.06107515 3.06307983 0.00134030 -0.00134030 0.01053620 -B 3.23017307 5.35232337 4.40890651 0.00134030 -0.00134030 -0.01053620 -B 1.06107515 1.06107515 1.91824440 -0.00134030 -0.00134030 -0.01053620 -B 2.09765165 2.09765165 2.88673936 0.04362831 0.04362831 0.09087417 -B 2.19359657 6.38889987 0.39607724 -0.04362831 0.04362831 0.09087417 -B 6.48484479 2.09765165 2.09458487 -0.04362831 0.04362831 -0.09087417 -B 6.38889987 6.38889987 4.58524699 0.04362831 0.04362831 -0.09087417 -B 6.48484479 6.48484479 2.88673936 -0.04362831 -0.04362831 0.09087417 -B 6.38889987 2.19359657 0.39607724 0.04362831 -0.04362831 0.09087417 -B 2.09765165 6.48484479 2.09458487 0.04362831 -0.04362831 -0.09087417 -B 2.19359657 2.19359657 4.58524699 -0.04362831 -0.04362831 -0.09087417 -48 -Lattice="8.58249644 0.0 0.0 0.0 8.58249644 0.0 0.0 0.0 4.98132423" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-313.15056348 stress="-0.017978200565439185 -0.0 -0.0 -0.0 -0.017978200565439185 -0.0 -0.0 -0.0 -0.019601107164027343" free_energy=-313.15056348 dataset=MAD pbc="T T T" -B 3.57419626 1.45909065 0.47567691 0.07595394 -0.02122585 -0.06717319 -B 0.71705196 5.75033879 2.96633903 -0.07595394 -0.02122585 -0.06717319 -B 7.12340587 3.57419626 4.50564732 0.02122585 0.07595394 0.06717319 -B 5.75033879 7.86544448 2.01498520 -0.02122585 0.07595394 0.06717319 -B 5.00830018 7.12340587 0.47567691 -0.07595394 0.02122585 -0.06717319 -B 7.86544448 2.83215757 2.96633903 0.07595394 0.02122585 -0.06717319 -B 1.45909065 5.00830018 4.50564732 -0.02122585 -0.07595394 0.06717319 -B 2.83215757 0.71705196 2.01498520 0.02122585 -0.07595394 0.06717319 -B 1.45909065 3.57419626 0.47567691 -0.02122585 0.07595394 -0.06717319 -B 2.83215757 7.86544448 2.96633903 0.02122585 0.07595394 -0.06717319 -B 5.00830018 1.45909065 4.50564732 -0.07595394 -0.02122585 0.06717319 -B 7.86544448 5.75033879 2.01498520 0.07595394 -0.02122585 0.06717319 -B 7.12340587 5.00830018 0.47567691 0.02122585 -0.07595394 -0.06717319 -B 5.75033879 0.71705196 2.96633903 -0.02122585 -0.07595394 -0.06717319 -B 3.57419626 7.12340587 4.50564732 0.07595394 0.02122585 0.06717319 -B 0.71705196 2.83215757 2.01498520 -0.07595394 0.02122585 0.06717319 -B 3.58016316 2.34639290 2.03436793 0.00185845 -0.00777408 0.02653584 -B 0.71108506 6.63764112 4.52503005 -0.00185845 -0.00777408 0.02653584 -B 6.23610354 3.58016316 2.94695630 0.00777408 0.00185845 -0.02653584 -B 6.63764112 7.87141138 0.45629418 -0.00777408 0.00185845 -0.02653584 -B 5.00233328 6.23610354 2.03436793 -0.00185845 0.00777408 0.02653584 -B 7.87141138 1.94485532 4.52503005 0.00185845 0.00777408 0.02653584 -B 2.34639290 5.00233328 2.94695630 -0.00777408 -0.00185845 -0.02653584 -B 1.94485532 0.71108506 0.45629418 0.00777408 -0.00185845 -0.02653584 -B 2.34639290 3.58016316 2.03436793 -0.00777408 0.00185845 0.02653584 -B 1.94485532 7.87141138 4.52503005 0.00777408 0.00185845 0.02653584 -B 5.00233328 2.34639290 2.94695630 -0.00185845 -0.00777408 -0.02653584 -B 7.87141138 6.63764112 0.45629418 0.00185845 -0.00777408 -0.02653584 -B 6.23610354 5.00233328 2.03436793 0.00777408 -0.00185845 0.02653584 -B 6.63764112 0.71108506 4.52503005 -0.00777408 -0.00185845 0.02653584 -B 3.58016316 6.23610354 2.94695630 0.00185845 0.00777408 -0.02653584 -B 0.71108506 1.94485532 0.45629418 -0.00185845 0.00777408 -0.02653584 -B 3.23017307 3.23017307 0.57241772 0.00134030 0.00134030 0.01053620 -B 1.06107515 7.52142129 3.06307983 -0.00134030 0.00134030 0.01053620 -B 5.35232337 3.23017307 4.40890651 -0.00134030 0.00134030 -0.01053620 -B 7.52142129 7.52142129 1.91824440 0.00134030 0.00134030 -0.01053620 -B 5.35232337 5.35232337 0.57241772 -0.00134030 -0.00134030 0.01053620 -B 7.52142129 1.06107515 3.06307983 0.00134030 -0.00134030 0.01053620 -B 3.23017307 5.35232337 4.40890651 0.00134030 -0.00134030 -0.01053620 -B 1.06107515 1.06107515 1.91824440 -0.00134030 -0.00134030 -0.01053620 -B 2.09765165 2.09765165 2.88673936 0.04362831 0.04362831 0.09087417 -B 2.19359657 6.38889987 0.39607724 -0.04362831 0.04362831 0.09087417 -B 6.48484479 2.09765165 2.09458487 -0.04362831 0.04362831 -0.09087417 -B 6.38889987 6.38889987 4.58524699 0.04362831 0.04362831 -0.09087417 -B 6.48484479 6.48484479 2.88673936 -0.04362831 -0.04362831 0.09087417 -B 6.38889987 2.19359657 0.39607724 0.04362831 -0.04362831 0.09087417 -B 2.09765165 6.48484479 2.09458487 0.04362831 -0.04362831 -0.09087417 -B 2.19359657 2.19359657 4.58524699 -0.04362831 -0.04362831 -0.09087417 -40 -Lattice="6.24477665 0.0 0.0 0.0 12.25576838 0.0 0.0 0.0 14.57779667" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-145.56518106 stress="-0.020441045678002194 0.0 -0.0 0.0 -0.018445554757404687 -0.0 -0.0 -0.0 -0.019707061244118237" free_energy=-145.56518106 dataset=MAD pbc="T T T" -Br 2.76693714 9.20571464 13.55750178 -0.11467164 -0.19058702 0.21118169 -Br 2.76693714 9.17793793 6.26860345 -0.11467164 0.19058702 0.21118169 -Br 5.88932546 9.20571464 8.30919322 -0.11467164 -0.19058702 -0.21118169 -Br 5.88932546 9.17793793 1.02029489 -0.11467164 0.19058702 -0.21118169 -Br 3.47783951 3.07783045 8.30919322 0.11467164 -0.19058702 -0.21118169 -Br 3.47783951 3.05005374 1.02029489 0.11467164 0.19058702 -0.21118169 -Br 0.35545119 3.07783045 13.55750178 0.11467164 -0.19058702 0.21118169 -Br 0.35545119 3.05005374 6.26860345 0.11467164 0.19058702 0.21118169 -Br 2.66430686 9.28723646 10.07005621 0.11429386 -0.30562463 -0.17117939 -Br 2.66430686 9.09641611 2.78115788 0.11429386 0.30562463 -0.17117939 -Br 5.78669518 9.28723646 11.79663879 0.11429386 -0.30562463 0.17117939 -Br 5.78669518 9.09641611 4.50774046 0.11429386 0.30562463 0.17117939 -Br 3.58046979 3.15935227 11.79663879 -0.11429386 -0.30562463 0.17117939 -Br 3.58046979 2.96853192 4.50774046 -0.11429386 0.30562463 0.17117939 -Br 0.45808147 3.15935227 10.07005621 -0.11429386 -0.30562463 -0.17117939 -Br 0.45808147 2.96853192 2.78115788 -0.11429386 0.30562463 -0.17117939 -Br 1.65062286 12.04998986 11.80491738 -0.10572159 0.30222428 0.17257223 -Br 1.65062286 6.33366271 4.51601904 -0.10572159 -0.30222428 0.17257223 -Br 4.77301119 12.04998986 10.06177763 -0.10572159 0.30222428 -0.17257223 -Br 4.77301119 6.33366271 2.77287929 -0.10572159 -0.30222428 -0.17257223 -Br 4.59415379 5.92210567 10.06177763 0.10572159 0.30222428 -0.17257223 -Br 4.59415379 0.20577852 2.77287929 0.10572159 -0.30222428 -0.17257223 -Br 1.47176546 5.92210567 11.80491738 0.10572159 0.30222428 0.17257223 -Br 1.47176546 0.20577852 4.51601904 0.10572159 -0.30222428 0.17257223 -Br 1.55185516 12.15065065 8.31886851 0.12030649 0.19559237 -0.22753224 -Br 1.55185516 6.23300192 1.02997017 0.12030649 -0.19559237 -0.22753224 -Br 4.67424349 12.15065065 13.54782650 0.12030649 0.19559237 0.22753224 -Br 4.67424349 6.23300192 6.25892816 0.12030649 -0.19559237 0.22753224 -Br 4.69292149 6.02276646 13.54782650 -0.12030649 0.19559237 0.22753224 -Br 4.69292149 0.10511773 6.25892816 -0.12030649 -0.19559237 0.22753224 -Br 1.57053316 6.02276646 8.31886851 -0.12030649 0.19559237 -0.22753224 -Br 1.57053316 0.10511773 1.02997017 -0.12030649 -0.19559237 -0.22753224 -Os 0.59775670 10.66928037 9.95524411 -0.01643079 -0.00413738 -0.03724434 -Os 0.59775670 7.71437220 2.66634578 -0.01643079 0.00413738 -0.03724434 -Os 3.72014503 10.66928037 11.91145089 -0.01643079 -0.00413738 0.03724434 -Os 3.72014503 7.71437220 4.62255256 -0.01643079 0.00413738 0.03724434 -Os 5.64701995 4.54139618 11.91145089 0.01643079 -0.00413738 0.03724434 -Os 5.64701995 1.58648801 4.62255256 0.01643079 0.00413738 0.03724434 -Os 2.52463162 4.54139618 9.95524411 0.01643079 -0.00413738 -0.03724434 -Os 2.52463162 1.58648801 2.66634578 0.01643079 0.00413738 -0.03724434 -18 -Lattice="5.54682096 3.82454674 0.02763254 -5.54682096 3.82454674 -0.02763254 -3.60419527 0.0 10.80966585" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-73.55249851 stress="-0.017592556665772564 -0.0 0.00027246969799248744 -0.0 -0.017706771314534964 -0.0 0.00027246969799248744 -0.0 -0.01920776428795584" free_energy=-73.55249851 dataset=MAD pbc="T T T" -S -3.33333915 4.88697901 9.52020284 0.01532351 0.03571150 -0.00811962 -S -1.53124151 2.76211447 4.11536992 0.01532351 -0.03571150 -0.00811962 -S -2.07295376 4.88697901 6.69429593 -0.01532351 0.03571150 0.00811962 -S -0.27085612 2.76211447 1.28946301 -0.01532351 -0.03571150 0.00811962 -S -0.08146036 3.45921598 10.37746272 0.08799707 0.07040403 -0.01566819 -S 1.72063732 4.18987750 4.97262969 0.08799707 -0.07040403 -0.01566819 -S -5.32483255 3.45921598 5.83703605 -0.08799707 0.07040403 0.01566819 -S -3.52273495 4.18987750 0.43220324 -0.08799707 -0.07040403 0.01566819 -S -2.70314645 1.29869598 8.10724939 0.00000000 -0.08707657 0.00000000 -S -0.90104882 6.35039750 2.70241646 0.00000000 0.08707657 0.00000000 -Sn -2.35328574 2.61904441 10.17402920 -0.02252397 -0.01395921 -0.01581869 -Sn -0.55118809 5.03004904 4.76919638 -0.02252397 0.01395921 -0.01581869 -Sn -3.05300722 2.61904444 6.04046957 0.02252397 -0.01395921 0.01581869 -Sn -1.25090949 5.03004907 0.63563654 0.02252397 0.01395921 0.01581869 -Tl 0.62659510 2.47820306 7.37939283 -0.03671403 0.02292632 -0.01120735 -Tl 2.42869263 5.17089042 1.97455990 -0.03671403 -0.02292632 -0.01120735 -Tl -6.03288790 2.47820306 8.83510595 0.03671403 0.02292632 0.01120735 -Tl -4.23079032 5.17089038 3.43027302 0.03671403 -0.02292632 0.01120735 -36 -Lattice="6.37767775 0.0 -0.16628625 0.0 12.74504151 0.0 -1.16317813 0.0 13.04271421" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-143.84083817 stress="-0.015631813449814635 -0.0 -0.000463112056665457 -0.0 -0.015654386991040034 -0.0 -0.000463112056665457 -0.0 -0.014819888464072138" free_energy=-143.84083817 dataset=MAD pbc="T T T" -Cl 5.42355985 9.25545896 3.51860318 -0.15669911 -0.23864848 -0.16193845 -Cl 4.84197078 9.86210331 10.03996028 -0.15669911 0.23864848 -0.16193845 -Cl 0.37252884 2.88293820 2.83646768 0.15669911 -0.23864848 0.16193845 -Cl -0.20906016 3.48958255 9.35782478 0.15669911 0.23864848 0.16193845 -Cl 5.38159550 5.44778133 4.16134864 -0.12556843 0.05304742 0.24843943 -Cl 4.80000643 0.92473943 10.68270574 -0.12556843 -0.05304742 0.24843943 -Cl 0.41449320 11.82030208 2.19372209 0.12556843 0.05304742 -0.24843943 -Cl -0.16709588 7.29726018 8.71507932 0.12556843 -0.05304742 -0.24843943 -Cl 4.57605573 12.30622616 4.36924591 -0.28632869 0.18403955 0.03010157 -Cl 3.99446666 6.81133610 10.89060302 -0.28632869 -0.18403955 0.03010157 -Cl 1.22003296 5.93370541 1.98582494 0.28632869 0.18403955 -0.03010157 -Cl 0.63844383 0.43881535 8.50718205 0.28632869 -0.18403955 -0.03010157 -Cl 5.23873565 2.38367822 6.28492510 -0.00230974 0.09460486 -0.34269475 -Cl 4.65714658 3.98884253 12.80628220 -0.00230974 -0.09460486 -0.34269475 -Cl 0.55735304 8.75619898 0.07014576 0.00230974 0.09460486 0.34269475 -Cl -0.02423603 10.36136329 6.59150286 0.00230974 -0.09460486 0.34269475 -Cl 3.63363156 3.56889571 2.18556867 -0.24574409 -0.08754448 0.10146219 -Cl 3.05204250 2.80362505 8.70692578 -0.24574409 0.08754448 0.10146219 -Cl 2.16245712 9.94141646 4.16950218 0.24574409 -0.08754448 -0.10146219 -Cl 1.58086806 9.17614580 10.69085929 0.24574409 0.08754448 -0.10146219 -Cl 1.35029735 0.21324851 5.11915838 0.16759919 0.27045077 0.08202549 -Cl 0.76870828 6.15927225 11.64051548 0.16759919 -0.27045077 0.08202549 -Cl 4.44579134 6.58576926 1.23591248 -0.16759919 0.27045077 -0.08202549 -Cl 3.86420227 12.53179300 7.75726958 -0.16759919 -0.27045077 -0.08202549 -Te 4.40088706 0.82946948 1.15511110 -0.05302644 -0.01606453 -0.00476092 -Te 3.81929800 5.54305128 7.67646820 -0.05302644 0.01606453 -0.00476092 -Te 1.39520162 7.20199023 5.19995976 0.05302644 -0.01606453 0.00476092 -Te 0.81361256 11.91557203 11.72131686 0.05302644 0.01606453 0.00476092 -Te 1.51908316 4.75621294 6.41007587 0.04128438 -0.07865971 -0.04713123 -Te 0.93749410 1.61630781 12.93143297 0.04128438 0.07865971 -0.04713123 -Te 4.27700552 11.12873370 -0.05500501 -0.04128438 -0.07865971 0.04713123 -Te 3.69541646 7.98882857 6.46635209 -0.04128438 0.07865971 0.04713123 -W 5.65075222 4.77488851 1.90805191 -0.06290017 0.02253544 0.01023909 -W 5.06916315 1.59763225 8.42940901 -0.06290017 -0.02253544 0.01023909 -W 0.14533647 11.14740926 4.44701895 0.06290017 0.02253544 -0.01023909 -W -0.43625260 7.97015300 10.96837605 0.06290017 -0.02253544 -0.01023909 -30 -Lattice="5.79184969 0.0 0.0 -2.89592484 5.01588896 0.0 0.0 0.0 14.3420584" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-193.06199595 stress="-0.05170651851643846 0.0 -0.0 0.0 -0.05170651851643846 -0.0 -0.0 -0.0 -0.053264900374958714" free_energy=-193.06199595 dataset=MAD pbc="T T T" -Ba -0.00000003 3.34392599 5.91410612 -0.00000000 -0.00000000 -0.03098733 -Ba -0.00000003 3.34392599 1.25692308 -0.00000000 -0.00000000 0.03098733 -Ba 2.89592488 1.67196297 13.08513532 -0.00000000 -0.00000000 -0.03098733 -Ba 2.89592488 1.67196297 8.42795228 -0.00000000 -0.00000000 0.03098733 -Ba 0.00000000 0.00000000 3.58551460 -0.00000000 -0.00000000 0.00000000 -Ba 0.00000000 0.00000000 10.75654380 -0.00000000 -0.00000000 -0.00000000 -In 0.00000000 0.00000000 7.17102920 -0.00000000 -0.00000000 0.00000000 -In 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -Ir -0.00000003 3.34392599 11.99930467 -0.00000000 -0.00000000 0.16248046 -Ir -0.00000003 3.34392599 9.51378293 -0.00000000 -0.00000000 -0.16248046 -Ir 2.89592488 1.67196297 4.82827547 -0.00000000 -0.00000000 0.16248046 -Ir 2.89592488 1.67196297 2.34275373 -0.00000000 -0.00000000 -0.16248046 -O -1.38708811 4.14476167 13.13384554 -0.20429240 0.11794827 0.15978456 -O -1.38708811 4.14476167 8.37924221 -0.20429240 0.11794827 -0.15978456 -O 0.00000003 1.74225453 13.13384554 0.00000000 -0.23589654 0.15978456 -O 0.00000003 1.74225453 8.37924221 0.00000000 -0.23589654 -0.15978456 -O 4.28301302 0.87112729 5.96281634 0.20429240 -0.11794827 0.15978456 -O 4.28301302 0.87112729 1.20821286 0.20429240 -0.11794827 -0.15978456 -O 2.89592482 3.27363443 5.96281634 -0.00000000 0.23589654 0.15978456 -O 2.89592482 3.27363443 1.20821286 -0.00000000 0.23589654 -0.15978456 -O 1.38708818 4.14476167 13.13384554 0.20429240 0.11794827 0.15978456 -O 1.38708818 4.14476167 8.37924221 0.20429240 0.11794827 -0.15978456 -O 1.50883667 0.87112729 5.96281634 -0.20429240 -0.11794827 0.15978456 -O 1.50883667 0.87112729 1.20821286 -0.20429240 -0.11794827 -0.15978456 -O 1.51831889 2.46732416 3.58551460 -0.49618705 0.28647373 -0.00000000 -O 2.89592482 0.08124070 3.58551460 0.00000000 -0.57294745 -0.00000000 -O 1.37760596 2.54856480 10.75654380 0.49618705 -0.28647373 -0.00000000 -O 0.00000003 4.93464826 10.75654380 -0.00000000 0.57294745 -0.00000000 -O 4.27353075 2.46732416 3.58551460 0.49618705 0.28647373 -0.00000000 -O -1.37760590 2.54856480 10.75654380 -0.49618705 -0.28647373 0.00000000 -30 -Lattice="5.79184969 0.0 0.0 -2.89592484 5.01588896 0.0 0.0 0.0 14.3420584" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-193.06199616 stress="-0.051705509932254284 0.0 -0.0 0.0 -0.051705509932254284 -0.0 -0.0 -0.0 -0.053264238974719665" free_energy=-193.06199616 dataset=MAD pbc="T T T" -Ba -0.00000003 3.34392599 5.91410612 0.00000000 -0.00000000 -0.03098625 -Ba -0.00000003 3.34392599 1.25692308 0.00000000 -0.00000000 0.03098625 -Ba 2.89592488 1.67196297 13.08513532 0.00000000 -0.00000000 -0.03098625 -Ba 2.89592488 1.67196297 8.42795228 0.00000000 -0.00000000 0.03098625 -Ba 0.00000000 0.00000000 3.58551460 0.00000000 -0.00000000 0.00000000 -Ba 0.00000000 0.00000000 10.75654380 0.00000000 -0.00000000 0.00000000 -In 0.00000000 0.00000000 7.17102920 0.00000000 -0.00000000 0.00000000 -In 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -Ir -0.00000003 3.34392599 11.99930467 0.00000000 -0.00000000 0.16250173 -Ir -0.00000003 3.34392599 9.51378293 0.00000000 -0.00000000 -0.16250173 -Ir 2.89592488 1.67196297 4.82827547 0.00000000 -0.00000000 0.16250173 -Ir 2.89592488 1.67196297 2.34275373 0.00000000 -0.00000000 -0.16250173 -O -1.38708811 4.14476167 13.13384554 -0.20429494 0.11794974 0.15978580 -O -1.38708811 4.14476167 8.37924221 -0.20429494 0.11794974 -0.15978580 -O 0.00000003 1.74225453 13.13384554 0.00000000 -0.23589948 0.15978580 -O 0.00000003 1.74225453 8.37924221 0.00000000 -0.23589948 -0.15978580 -O 4.28301302 0.87112729 5.96281634 0.20429494 -0.11794974 0.15978580 -O 4.28301302 0.87112729 1.20821286 0.20429494 -0.11794974 -0.15978580 -O 2.89592482 3.27363443 5.96281634 -0.00000000 0.23589948 0.15978580 -O 2.89592482 3.27363443 1.20821286 -0.00000000 0.23589948 -0.15978580 -O 1.38708818 4.14476167 13.13384554 0.20429494 0.11794974 0.15978580 -O 1.38708818 4.14476167 8.37924221 0.20429494 0.11794974 -0.15978580 -O 1.50883667 0.87112729 5.96281634 -0.20429494 -0.11794974 0.15978580 -O 1.50883667 0.87112729 1.20821286 -0.20429494 -0.11794974 -0.15978580 -O 1.51831889 2.46732416 3.58551460 -0.49618989 0.28647536 -0.00000000 -O 2.89592482 0.08124070 3.58551460 0.00000000 -0.57295073 0.00000000 -O 1.37760596 2.54856480 10.75654380 0.49618989 -0.28647536 0.00000000 -O 0.00000003 4.93464826 10.75654380 -0.00000000 0.57295073 0.00000000 -O 4.27353075 2.46732416 3.58551460 0.49618989 0.28647536 -0.00000000 -O -1.37760590 2.54856480 10.75654380 -0.49618989 -0.28647536 -0.00000000 -36 -Lattice="4.19316006 2.42092209 7.8421909 -4.19316006 2.42092209 7.8421909 0.0 -4.84184418 7.8421909" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-275.55166362 stress="-0.019339052747211326 0.0 0.0 0.0 -0.019339052747211326 0.0 0.0 0.0 -0.023186428891622986" free_energy=-275.55166362 dataset=MAD pbc="T T T" -O 2.65398774 -2.64797439 13.31026077 -0.33072363 -0.05294691 0.16472702 -O -0.96621922 -1.21943618 9.38916532 -0.21121518 -0.25994161 0.16472702 -O 0.57295310 -1.44648848 14.13740738 0.11950844 -0.31288852 -0.16472702 -O -0.96621922 -3.62240800 10.21631193 -0.21121518 0.25994161 -0.16472702 -O 3.62020696 0.97443361 10.21631193 -0.11950844 -0.31288852 -0.16472702 -O -1.53917232 0.22705230 14.13740738 -0.33072363 0.05294691 -0.16472702 -O -2.65398774 2.64797439 10.21631193 0.33072363 0.05294691 -0.16472702 -O 0.96621922 1.21943618 14.13740738 0.21121518 0.25994161 -0.16472702 -O 0.96621926 3.62240803 13.31026085 0.21121518 -0.25994161 0.16472702 -O -0.57295310 1.44648848 9.38916532 -0.11950844 0.31288852 0.16472702 -O 1.53917232 -0.22705235 9.38916540 0.33072363 -0.05294691 0.16472702 -O -3.62020696 -0.97443361 13.31026077 0.11950844 0.31288852 0.16472702 -O 3.05851468 -1.33919498 11.01591819 -0.19799151 0.21634472 -0.21847853 -O 0.36948047 -1.52349528 7.09482274 0.08836426 -0.27963804 -0.21847853 -O 1.50412585 -0.44176817 16.43174996 0.28635578 -0.06329332 0.21847853 -O 0.36948047 -3.31834890 12.51065451 0.08836426 0.27963804 0.21847853 -O 2.68903421 1.97915392 12.51065451 -0.28635578 -0.06329332 0.21847853 -O -1.13464538 -1.08172711 16.43174996 -0.19799151 -0.21634472 0.21847853 -O -3.05851468 1.33919498 12.51065451 0.19799151 -0.21634472 0.21847853 -O -0.36948047 1.52349528 16.43174996 -0.08836426 0.27963804 0.21847853 -O -0.36948047 3.31834890 11.01591819 -0.08836426 -0.27963804 -0.21847853 -O -1.50412585 0.44176817 7.09482274 -0.28635578 0.06329332 -0.21847853 -O 1.13464538 1.08172711 7.09482274 0.19799151 0.21634472 -0.21847853 -O -2.68903421 -1.97915392 11.01591819 0.28635578 0.06329332 -0.21847853 -P -1.17437633 2.80776472 9.80273863 -0.01883910 -0.03263028 0.00000000 -P 1.84440741 2.42092209 13.72383407 -0.03767820 0.00000000 0.00000000 -P -3.01878373 0.38684263 13.72383408 0.01883910 -0.03263028 0.00000000 -P 3.01878373 -0.38684263 9.80273862 -0.01883910 0.03263028 0.00000000 -P 1.17437633 -2.80776472 13.72383408 0.01883910 0.03263028 0.00000000 -P -1.84440741 -2.42092209 9.80273862 0.03767820 0.00000000 0.00000000 -Ti 0.00000000 0.00000000 19.98435545 0.00000000 0.00000000 0.01956849 -Ti 0.00000000 0.00000000 8.22106910 0.00000000 0.00000000 0.01956849 -Ti 0.00000000 -0.00000000 15.30550360 0.00000000 0.00000000 -0.01956849 -Ti -0.00000000 -0.00000000 3.54221725 0.00000000 0.00000000 -0.01956849 -Tl 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl -0.00000000 0.00000000 11.76328635 0.00000000 0.00000000 0.00000000 -38 -Lattice="8.19521859 0.0 0.0 -4.0976093 7.09726749 0.0 0.0 0.0 8.01054591" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-249.79825336 stress="-0.05360329577591599 0.0 -0.0 0.0 -0.05360329577591599 -0.0 -0.0 -0.0 -0.055064155059227286" free_energy=-249.79825336 dataset=MAD pbc="T T T" -Co -0.00000004 4.73151168 3.12723726 -0.00000000 -0.00000000 0.14729018 -Co 4.09760933 2.36575581 4.88330865 0.00000000 -0.00000000 -0.14729018 -Co 4.09760933 2.36575581 7.13251021 -0.00000000 -0.00000000 0.14729018 -Co -0.00000004 4.73151168 0.87803570 -0.00000000 -0.00000000 -0.14729018 -Co 1.14465175 2.65496499 2.00263648 0.13604917 -0.09896451 0.00000000 -Co 1.22601629 6.76108249 2.00263648 0.01768120 0.16730429 0.00000000 -Co -2.37066805 4.77848750 2.00263648 -0.15373036 -0.06833978 -0.00000000 -Co 2.37066804 4.77848750 2.00263648 0.15373036 -0.06833978 -0.00000000 -Co -1.14465175 2.65496499 2.00263648 -0.13604917 -0.09896451 0.00000000 -Co -1.22601630 6.76108249 2.00263648 -0.01768120 0.16730429 -0.00000000 -Co 2.95295754 4.44230250 6.00790943 -0.13604917 0.09896451 -0.00000000 -Co 2.87159300 0.33618500 6.00790943 -0.01768120 -0.16730429 -0.00000000 -Co 6.46827734 2.31877999 6.00790943 0.15373036 0.06833978 0.00000000 -Co 1.72694125 2.31877999 6.00790943 -0.15373036 0.06833978 0.00000000 -Co 5.24226104 4.44230250 6.00790943 0.13604917 0.09896451 0.00000000 -Co 5.32362559 0.33618500 6.00790943 0.01768120 -0.16730429 0.00000000 -Co -2.10815561 5.94865587 4.13785558 -0.01277157 0.00737367 0.11178557 -Co -0.00000004 2.29722331 4.13785558 -0.00000000 -0.01474734 0.11178557 -Co 2.10815552 5.94865587 4.13785558 0.01277157 0.00737367 0.11178557 -Co 6.20576490 1.14861162 3.87269025 0.01277157 -0.00737367 -0.11178557 -Co 4.09760933 4.80004418 3.87269025 0.00000000 0.01474734 -0.11178557 -Co 1.98945377 1.14861162 3.87269025 -0.01277157 -0.00737367 -0.11178557 -Co 6.20576490 1.14861162 0.13258263 0.01277157 -0.00737367 0.11178557 -Co 4.09760933 4.80004418 0.13258263 0.00000000 0.01474734 0.11178557 -Co 1.98945377 1.14861162 0.13258263 -0.01277157 -0.00737367 0.11178557 -Co -2.10815561 5.94865587 7.87796328 -0.01277157 0.00737367 -0.11178557 -Co -0.00000004 2.29722331 7.87796328 -0.00000000 -0.01474734 -0.11178557 -Co 2.10815552 5.94865587 7.87796328 0.01277157 0.00737367 -0.11178557 -Cu 2.04880464 3.54863375 4.00527295 -0.00000000 -0.00000000 0.00000000 -Cu 4.09760929 0.00000000 4.00527295 0.00000000 -0.00000000 0.00000000 -Cu -2.04880465 3.54863375 4.00527295 -0.00000000 -0.00000000 0.00000000 -Cu 2.04880464 3.54863375 0.00000000 0.00000000 -0.00000000 0.00000000 -Cu 4.09760929 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -Cu -2.04880465 3.54863375 0.00000000 -0.00000000 -0.00000000 0.00000000 -Y 0.00000000 0.00000000 2.00263648 0.00000000 -0.00000000 0.00000000 -Y 0.00000000 0.00000000 6.00790943 -0.00000000 -0.00000000 -0.00000000 -Y -0.00000004 4.73151168 6.00790943 -0.00000000 -0.00000000 0.00000000 -Y 4.09760933 2.36575581 2.00263648 -0.00000000 -0.00000000 -0.00000000 -36 -Lattice="11.26746119 1.89638145 0.01721651 -11.26746119 1.89638145 -0.01721651 -7.31564842 0.0 12.97692481" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-294.13752921 stress="-0.034982818393651104 0.0 0.0017579759830683459 0.0 -0.0324247110871336 -0.0 0.0017579759830683459 -0.0 -0.035518367982167474" free_energy=-294.13752921 dataset=MAD pbc="T T T" -Cs 9.56955299 1.89638145 2.15836737 -0.05056893 0.00000000 -0.07303960 -Cs -16.88520141 1.89638145 10.81855744 0.05056893 0.00000000 0.07303960 -Cs 5.69539356 1.89638145 6.24179935 0.29105717 0.00000000 -0.03386991 -Cs -13.01104198 1.89638145 6.73512546 -0.29105717 0.00000000 0.03386991 -O 2.98315177 1.89638145 8.35011471 0.18302249 0.00000000 -0.00786908 -O -10.29880019 1.89638145 4.62681010 -0.18302249 0.00000000 0.00786908 -O 1.07262140 1.89638145 10.54632962 0.13178844 0.00000000 0.10830715 -O -8.38826989 1.89638145 2.43059532 -0.13178844 0.00000000 -0.10830715 -O -0.80763847 1.89638145 12.77693419 0.13949545 0.00000000 0.10663612 -O -6.50801007 1.89638147 0.19999062 -0.13949545 0.00000000 -0.10663612 -O 2.75260697 1.89638145 4.27297679 0.10821224 0.00000000 0.10771025 -O -10.06825539 1.89638145 8.70394802 -0.10821224 0.00000000 -0.10771025 -O 0.63192692 1.89638145 6.56787254 -0.03041107 0.00000000 -0.24525391 -O -7.94757534 1.89638145 6.40905227 0.03041107 0.00000000 0.24525391 -O -0.91989637 1.89638145 8.81757156 -0.25263062 0.00000000 -0.35017724 -O -6.39575205 1.89638145 4.15935325 0.25263062 0.00000000 0.35017724 -O -2.84607043 1.89638145 11.06324061 -0.37358625 0.00000000 -0.38683753 -O -4.46957799 1.89638145 1.91368420 0.37358625 0.00000000 0.38683753 -O -6.05203572 1.89638145 8.44131478 0.64690304 0.00000000 0.04374742 -O -1.26361270 1.89638145 4.53561003 -0.64690304 0.00000000 -0.04374742 -O -8.00396666 1.89638145 10.41198920 0.46269888 0.00000000 0.17849497 -O 0.68831824 1.89638145 2.56493561 -0.46269888 0.00000000 -0.17849497 -O -9.90422400 1.89638145 12.67230687 0.44541991 0.00000000 0.25340988 -O 2.58857558 1.89638145 0.30461794 -0.44541991 0.00000000 -0.25340988 -O -11.95149641 1.89638145 10.96150198 -0.12668393 0.00000000 -0.12523958 -O 4.63584799 1.89638145 2.01542283 0.12668393 0.00000000 0.12523958 -Ti 1.01410656 1.89638145 8.27150541 0.04639707 0.00000000 0.16110293 -Ti -8.32975498 1.89638145 4.70541940 -0.04639707 0.00000000 -0.16110293 -Ti -1.03382185 1.89638147 10.58306449 -0.00601541 0.00000000 0.10823484 -Ti -6.28182646 1.89638145 2.39386032 0.00601541 0.00000000 -0.10823484 -Ti -2.95245110 1.89638147 12.89286760 0.07782645 0.00000000 0.05351552 -Ti -4.36319732 1.89638147 0.08405721 -0.07782645 0.00000000 -0.05351552 -Ti -7.76088201 1.89638145 8.39568034 -0.30854326 0.00000000 -0.01766937 -Ti 0.44523359 1.89638145 4.58124447 0.30854326 0.00000000 0.01766937 -Ti -9.71532513 1.89638145 10.78496903 -0.15404739 0.00000000 0.05272220 -Ti 2.39967671 1.89638145 2.19195578 0.15404739 0.00000000 -0.05272220 -5 -Lattice="5.11662006 0.0 0.0 0.0 5.11662006 0.0 0.0 0.0 5.11662006" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-20.9199626 stress="-0.016054897922025652 -0.0 0.0 -0.0 -0.016054897922025652 0.0 0.0 0.0 -0.016054897922025652" free_energy=-20.9199626 dataset=MAD pbc="T T T" -O 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -Pb 2.55831003 2.55831003 2.55831003 0.00000000 0.00000000 0.00000000 -Sr 2.55831003 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -Sr 0.00000000 2.55831003 0.00000000 -0.00000000 0.00000000 0.00000000 -Sr 0.00000000 0.00000000 2.55831003 -0.00000000 0.00000000 0.00000000 -6 -Lattice="4.8250676 1.33036922 -0.346143 -4.8250676 1.33036922 0.346143 -3.89760055 -0.0 5.09433352" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-39.5632442 stress="-0.03174268749134902 -0.0 -6.09952103477854e-05 -0.0 -0.043015933727448386 0.0 -6.09952103477854e-05 0.0 -0.031729782846672785" free_energy=-39.5632442 dataset=MAD pbc="T T T" -C -2.39719397 1.33036922 3.13287158 0.54048147 0.00000000 -0.71024025 -C -1.50040658 1.33036922 1.96146194 -0.54048147 0.00000000 0.71024025 -C 1.96579896 1.33036922 3.39047977 -0.22267017 0.00000000 0.29619108 -C -5.86339951 1.33036922 1.70385375 0.22267017 0.00000000 -0.29619108 -Ca -5.08277678 1.33036922 4.18773078 0.03017113 0.00000000 0.02905738 -Ca 1.18517628 1.33036923 0.90660274 -0.03017113 0.00000000 -0.02905738 -20 -Lattice="6.76485221 3.90568924 3.02563276 -6.76485221 3.90568924 3.02563276 0.0 -7.81137849 3.02563276" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-103.63150383 stress="-0.019934155732501374 6.241509125883258e-10 -0.0 6.241509125883258e-10 -0.019934155732501374 -0.0 -0.0 -0.0 -0.020122182680397782" free_energy=-103.63150383 dataset=MAD pbc="T T T" -Br -3.11632922 2.99469859 3.00662701 0.15337614 -0.00326351 0.03523432 -Br 4.15164967 1.20147097 3.00662701 -0.07951436 -0.13119588 0.03523432 -Br -1.03532045 -4.19616957 3.00662701 -0.07386178 0.13445939 0.03523432 -Br 1.64108523 -1.57799243 3.02011355 0.16467576 -0.15018001 0.08827060 -Br -2.18712414 -0.63222529 3.02011355 -0.21239758 -0.06752339 0.08827060 -Br 0.54603891 2.21021771 3.02011355 0.04772182 0.21770340 0.08827060 -Br 0.99451648 4.19022292 6.07236622 0.05708315 -0.13267359 -0.03357147 -Br 3.13158133 -2.95638797 6.07236625 -0.14344027 0.01690134 -0.03357147 -Br -4.12609774 -1.23383493 6.07236622 0.08635713 0.11577225 -0.03357147 -Br -1.53898744 1.47942786 6.02432592 -0.13175852 0.12228188 -0.08547279 -Br 2.05071577 0.59308832 6.02432595 0.17177847 0.05296529 -0.08547279 -Br -0.51172840 -2.07251616 6.02432592 -0.04001995 -0.17524716 -0.08547279 -C 0.00000000 -0.00000001 9.05490986 0.00000000 -0.00000000 -0.03849643 -Sc 0.00000000 0.00000000 4.32639855 0.00000000 0.00000000 0.00055439 -Sc 0.45696976 1.82724081 7.81489742 0.01840451 0.02791061 -0.00744464 -Sc 1.35395209 -1.30936784 7.81489742 0.01496904 -0.02989407 -0.00744464 -Sc -1.81092185 -0.51787300 7.81489742 -0.03337355 0.00198347 -0.00744464 -Sc -0.44612103 -1.77548274 1.32196760 -0.01518055 -0.02473588 0.01563132 -Sc -1.31455271 1.27409348 1.32196757 -0.01383163 0.02551468 0.01563132 -Sc 1.76067368 0.50138922 1.32196760 0.02901218 -0.00077880 0.01563132 -10 -Lattice="0.0 4.15630667 4.15630667 4.15630667 0.0 4.15630667 4.15630667 4.15630667 0.0" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-49.40190558 stress="-0.05910319873018584 0.0 0.0 0.0 -0.05910319873018584 0.0 0.0 0.0 -0.05910319873018584" free_energy=-49.40190558 dataset=MAD pbc="T T T" -Bi 4.15630667 4.15630667 4.15630667 -0.00000000 0.00000000 0.00000000 -Bi 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -Co 6.23446001 6.23446001 6.23446001 -0.00000000 0.00000000 0.00000000 -Co 2.07815334 2.07815334 2.07815334 -0.00000000 0.00000000 0.00000000 -O 6.23446433 4.15630667 4.15630667 -0.00000000 0.00000000 0.00000000 -O 4.15630667 6.23446433 4.15630667 -0.00000000 -0.00000000 0.00000000 -O 4.15630667 4.15630667 6.23446433 0.00000000 0.00000000 -0.00000000 -O 4.15630667 4.15630667 2.07814901 0.00000000 0.00000000 0.00000000 -O 4.15630667 2.07814901 4.15630667 -0.00000000 0.00000000 0.00000000 -O 2.07814901 4.15630667 4.15630667 -0.00000000 0.00000000 0.00000000 -18 -Lattice="4.66408501 0.0 0.0 0.0 4.66408501 0.0 0.0 0.0 9.39613342" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-108.54691353 stress="-0.005119928373379995 -0.0 -0.0 -0.0 -0.005119928373379995 -0.0 -0.0 -0.0 -0.027008303259595287" free_energy=-108.54691353 dataset=MAD pbc="T T T" -Co 2.33204250 2.33204250 4.69806671 0.00000000 -0.00000000 -0.00000000 -Co 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -O 0.90774311 3.75634190 1.57753319 0.17481655 -0.17481655 0.25497237 -O 0.90774311 3.75634190 7.81860023 0.17481655 -0.17481655 -0.25497237 -O 3.23978562 3.23978562 6.27559990 0.17481655 0.17481655 0.25497237 -O 3.23978562 3.23978562 3.12053352 0.17481655 0.17481655 -0.25497237 -O 3.75634190 0.90774311 1.57753319 -0.17481655 0.17481655 0.25497237 -O 3.75634190 0.90774311 7.81860023 -0.17481655 0.17481655 -0.25497237 -O 1.42429939 1.42429939 6.27559990 -0.17481655 -0.17481655 0.25497237 -O 1.42429939 1.42429939 3.12053352 -0.17481655 -0.17481655 -0.25497237 -O 0.91391333 3.75017168 4.69806671 0.10076770 -0.10076770 -0.00000000 -O 3.24595583 3.24595583 0.00000000 0.10076770 0.10076770 -0.00000000 -O 3.75017168 0.91391333 4.69806671 -0.10076770 0.10076770 -0.00000000 -O 1.41812918 1.41812918 0.00000000 -0.10076770 -0.10076770 -0.00000000 -Sb 2.33204250 2.33204250 1.57280111 0.00000000 -0.00000000 0.30900913 -Sb 2.33204250 2.33204250 7.82333231 0.00000000 -0.00000000 -0.30900913 -Sb 0.00000000 0.00000000 6.27086782 0.00000000 -0.00000000 0.30900913 -Sb 0.00000000 0.00000000 3.12526560 0.00000000 -0.00000000 -0.30900913 -2 -Lattice="3.15863587 -0.0 0.0 -1.57931793 2.7354589 -0.0 -0.0 -0.0 4.99518833" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-19.88337116 stress="-0.02852792223817226 0.0 -0.0 0.0 -0.02852792223817226 -0.0 -0.0 -0.0 -0.03208620609151758" free_energy=-19.88337116 dataset=MAD pbc="T T T" -Hf -0.00000001 1.82363928 1.24879708 -0.00000000 0.00000000 -0.00000000 -Hf 1.57931792 0.91181962 3.74639125 0.00000000 -0.00000000 0.00000000 -28 -Lattice="6.74021499 3.89146494 6.40433042 -6.74021499 3.89146494 6.40433042 0.0 -7.78292988 6.40433042" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-113.64402743 stress="-0.011983762851571877 0.0 -0.0 0.0 -0.011983762851571877 -0.0 -0.0 -0.0 -0.01150301895604842" free_energy=-113.64402743 dataset=MAD pbc="T T T" -Br -2.38698398 -0.07534876 7.95223191 -0.14404603 -0.00335728 0.10697499 -Br -1.25874593 5.75341549 11.15439712 -0.07493050 -0.12306888 0.10697499 -Br -5.61197694 1.78660179 8.05859414 0.06911553 -0.12642616 -0.10697499 -Br -1.25874593 2.02951439 11.26075935 -0.07493050 0.12306888 -0.10697499 -Br -1.12823805 -2.10486315 11.26075935 -0.06911553 -0.12642616 -0.10697499 -Br 4.35323101 3.96681370 8.05859414 -0.14404603 0.00335728 -0.10697499 -Br 2.38698398 0.07534876 11.26075935 0.14404603 0.00335728 -0.10697499 -Br 1.25874593 -5.75341549 8.05859414 0.07493050 0.12306888 -0.10697499 -Br 1.25874593 -2.02951439 7.95223191 0.07493050 -0.12306888 0.10697499 -Br 5.61197694 -1.78660179 11.15439712 -0.06911553 0.12642616 0.10697499 -Br -4.35323101 -3.96681370 11.15439712 0.14404603 -0.00335728 0.10697499 -Br 1.12823805 2.10486315 7.95223191 0.06911553 0.12642616 0.10697499 -Br -1.06728035 -1.84858380 4.80324781 -0.10624808 -0.18402707 -0.00000000 -Br -2.13456071 0.00000000 14.40974345 -0.21249616 0.00000000 -0.00000000 -Br 1.06728035 -1.84858380 14.40974344 0.10624808 -0.18402707 -0.00000000 -Br -1.06728035 1.84858380 4.80324781 -0.10624808 0.18402707 0.00000000 -Br 1.06728035 1.84858380 14.40974345 0.10624808 0.18402707 0.00000000 -Br 2.13456071 0.00000000 4.80324781 0.21249616 0.00000000 -0.00000000 -Cs 2.27551788 -3.84161730 11.20757823 0.00619422 0.01072870 -0.00000000 -Cs -2.18917923 -3.89146494 8.00541302 0.01238844 0.00000000 -0.00000000 -Cs 4.46469711 0.04984764 8.00541302 -0.00619422 0.01072870 -0.00000000 -Cs -4.46469711 -0.04984764 11.20757823 0.00619422 -0.01072870 -0.00000000 -Cs -2.27551788 3.84161730 8.00541302 -0.00619422 -0.01072870 0.00000000 -Cs 2.18917923 3.89146494 11.20757823 -0.01238844 0.00000000 -0.00000000 -Y -0.00000000 0.00000000 6.72117372 0.00000000 0.00000000 0.03369206 -Y 0.00000000 0.00000000 16.32766935 0.00000000 0.00000000 0.03369206 -Y 0.00000000 0.00000000 2.88532191 0.00000000 -0.00000000 -0.03369206 -Y -0.00000000 0.00000000 12.49181754 0.00000000 -0.00000000 -0.03369206 -30 -Lattice="-6.40983252 6.40983252 2.51012222 6.40983252 -6.40983252 2.51012222 6.40983252 6.40983252 -2.51012222" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-225.48213731 stress="-0.038557459975389 -0.0 -0.0 -0.0 -0.038557459975389 0.0 -0.0 0.0 -0.04632055807489162" free_energy=-225.48213731 dataset=MAD pbc="T T T" -Co 4.51815089 -1.89168163 1.25506108 -0.01192579 -0.01192579 0.00000000 -Co -1.89168163 4.51815089 1.25506108 -0.01192579 -0.01192579 0.00000000 -Co 4.51815089 1.89168163 1.25506108 -0.01192579 0.01192579 0.00000000 -Co -1.89168163 8.30151415 1.25506108 -0.01192579 0.01192579 0.00000000 -Co 8.30151415 -1.89168163 1.25506108 0.01192579 -0.01192579 0.00000000 -Co 1.89168163 4.51815089 1.25506108 0.01192579 -0.01192579 0.00000000 -Co 8.30151415 1.89168163 1.25506108 0.01192579 0.01192579 0.00000000 -Co 1.89168163 8.30151415 1.25506108 0.01192579 0.01192579 0.00000000 -Si 3.88687328 0.00000006 2.51012219 -0.02601399 0.00000000 0.00000000 -Si -0.00000000 3.88687334 2.51012222 0.00000000 -0.02601399 0.00000000 -Si 6.40983252 2.52295918 -0.00000000 0.00000000 0.02601399 0.00000000 -Si 2.52295918 6.40983252 -0.00000000 0.02601399 0.00000000 0.00000000 -Si 7.59313068 -0.00000000 -0.00000000 -0.26205293 0.00000000 -0.00000000 -Si 0.00000000 7.59313068 0.00000000 -0.00000000 -0.26205293 0.00000000 -Si 0.00000000 5.22653436 0.00000000 0.00000000 0.26205293 0.00000000 -Si 5.22653436 0.00000000 -0.00000000 0.26205293 0.00000000 0.00000000 -Si 3.70272654 3.70272654 2.51012222 0.06128818 0.06128818 0.00000000 -Si 3.70272654 -3.70272654 2.51012222 0.06128818 -0.06128818 0.00000000 -Si -3.70272654 3.70272654 2.51012222 -0.06128818 0.06128818 0.00000000 -Si 2.70710598 2.70710598 0.00000000 -0.06128818 -0.06128818 0.00000000 -Si 0.00000000 -0.00000000 3.76819407 0.00000000 0.00000000 0.03510803 -Si -0.00000000 0.00000000 1.25205037 0.00000000 0.00000000 -0.03510803 -Zr 10.29639960 0.00000000 -0.00000000 0.10731723 0.00000000 0.00000000 -Zr 0.00000000 10.29639960 0.00000000 0.00000000 0.10731723 0.00000000 -Zr 0.00000000 2.52326544 0.00000000 0.00000000 -0.10731723 0.00000000 -Zr 2.52326544 0.00000000 -0.00000000 -0.10731723 0.00000000 0.00000000 -Zr 1.76646273 1.76646273 2.51012225 -0.10958646 -0.10958646 -0.00000000 -Zr 1.76646280 -1.76646280 2.51012222 -0.10958646 0.10958646 0.00000000 -Zr -1.76646280 1.76646280 2.51012222 0.10958646 -0.10958646 0.00000000 -Zr 4.64336979 4.64336979 -0.00000003 0.10958646 0.10958646 0.00000000 -3 -Lattice="0.0 2.72210671 2.72210671 2.72210671 0.0 2.72210671 2.72210671 2.72210671 0.0" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-16.45867133 stress="-0.035872273358540326 0.0 -0.0 0.0 -0.035872273358540326 -0.0 -0.0 -0.0 -0.035872273358540326" free_energy=-16.45867133 dataset=MAD pbc="T T T" -Bi 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -O 4.08316006 4.08316006 4.08316006 0.00000000 -0.00000000 -0.00000000 -O 1.36105335 1.36105335 1.36105335 -0.00000000 0.00000000 0.00000000 -20 -Lattice="4.73112633 2.73151706 2.46903482 -4.73112633 2.73151706 2.46903482 0.0 -5.46303412 2.46903482" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-148.85654879 stress="-0.042030795054527365 -0.0 0.0 -0.0 -0.042030795054527365 0.0 0.0 0.0 -0.03993198141791285" free_energy=-148.85654879 dataset=MAD pbc="T T T" -B 2.11583043 -1.79830832 2.46903482 -0.00085354 -0.00147837 -0.00000000 -B -2.61529590 -0.93320879 2.46903484 -0.00085354 0.00147837 -0.00000000 -B 0.49946548 2.73151706 2.46903482 0.00170708 0.00000000 -0.00000000 -B 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -Ga -2.12767802 -3.68524643 3.70355223 -0.02199560 -0.03809749 0.00000000 -Ga -2.12767806 3.68524645 3.70355225 -0.02199560 0.03809749 -0.00000000 -Ga 4.25535603 0.00000000 3.70355223 0.04399119 0.00000000 -0.00000000 -O -1.87057726 -0.21745506 5.05458510 -0.07965072 0.02261365 0.03056475 -O 0.74696707 -1.72869493 2.35251939 0.05940936 -0.05767272 -0.03056475 -O -1.87057726 0.21745501 2.35251939 -0.07965072 -0.02261365 -0.03056475 -O 1.12361019 1.51123992 2.35251939 0.02024136 0.08028637 -0.03056475 -O 1.12361019 -1.51123992 5.05458507 0.02024136 -0.08028637 0.03056475 -O 0.74696702 1.72869496 5.05458510 0.05940936 0.05767272 0.03056475 -O 4.04150543 1.53705863 2.46903482 0.05170984 0.08956408 -0.00000000 -O -0.68962090 -4.26857569 2.46903482 0.05170984 -0.08956408 -0.00000000 -O -3.35188454 2.73151706 2.46903482 -0.10341969 0.00000000 -0.00000000 -O 2.80403724 -0.60629916 2.46903482 -0.04494547 -0.07784783 -0.00000000 -O -1.92708909 -2.12521790 2.46903482 -0.04494547 0.07784783 -0.00000000 -O -0.87694814 2.73151706 2.46903482 0.08989094 0.00000000 -0.00000000 -Y -0.00000000 -0.00000000 3.70355223 0.00000000 0.00000000 -0.00000000 -36 -Lattice="0.00058958 -7.2312298 -0.01522024 -6.8564115 -0.00417119 0.03176223 1.91836257 1.81711492 -10.5908578" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-222.17793213 stress="-0.043159315485125825 0.0008652953688138102 -0.0006725077972127653 0.0008652953688138102 -0.04704291722991543 -0.00043675802712100096 -0.0006725077972127653 -0.00043675802712100096 -0.043934286879590445" free_energy=-222.17793213 dataset=MAD pbc="T T T" -Mo -5.32604084 -0.01721099 -2.08472914 0.57331207 0.15846144 -0.57096365 -Mo 0.38858149 -5.40107508 -8.48958667 -0.57331207 -0.15846144 0.57096365 -Mo -5.33763045 -3.64984244 -2.15353330 0.67566264 0.23085455 -0.46475858 -Mo 0.40017110 -1.76844363 -8.42078251 -0.67566264 -0.23085455 0.46475858 -O -4.81468475 -2.22087616 -8.00757647 1.03800374 -0.18986833 0.26091608 -O -0.12277460 -3.19740991 -2.56673934 -1.03800374 0.18986833 -0.26091608 -O -4.80259702 -5.05497486 -7.96783348 0.95641342 0.17726968 0.22425060 -O -0.13486233 -0.36331121 -2.60648233 -0.95641342 -0.17726968 -0.22425060 -O -5.36269626 -5.41452577 -2.85800816 -0.14586838 -0.21119850 -0.48805378 -O 0.42523691 -0.00376037 -7.71630765 0.14586838 0.21119850 0.48805378 -O -4.81945762 -0.41629571 -4.24284466 -0.10565586 0.17252680 -0.08496009 -O -0.11800173 -5.00199036 -6.33147115 0.10565586 -0.17252680 0.08496009 -O -4.68859522 -3.13601836 -4.17588998 -0.08754945 -0.15224031 -0.13486348 -O -0.24886413 -2.28226771 -6.39842583 0.08754945 0.15224031 0.13486348 -O -5.54646636 -6.79779301 -0.45986033 -0.21942419 0.22948893 1.17958216 -O 0.60900701 1.37950694 -10.11445548 0.21942419 -0.22948893 -1.17958216 -O -5.42409642 -4.00328945 -0.47327178 -0.13414935 -0.19665071 1.20203038 -O 0.48663707 -1.41499662 -10.10104403 0.13414935 0.19665071 -1.20203038 -O -4.69116331 -1.78208879 -1.86163916 0.36255534 -0.26653576 0.27334972 -O -0.24629606 -3.63619737 -8.71267655 -0.36255534 0.26653576 -0.27334972 -O -2.49736678 -3.76520699 -6.42086470 -0.26312749 0.00363283 -0.13470386 -O -2.44009257 -1.65307908 -4.15345111 0.26312749 -0.00363283 0.13470386 -O -3.22953128 -6.77166464 -1.91035535 0.07899491 -0.16367912 0.14416641 -O -1.70792807 1.35337857 -8.66396046 -0.07899491 0.16367912 -0.14416641 -O -3.15943187 -4.06545013 -2.03022262 0.02732448 0.19615727 0.09012669 -O -1.77802748 -1.35283594 -8.54409319 -0.02732448 -0.19615727 -0.09012669 -O -2.20081468 -5.56516273 -4.03797142 0.02588648 -0.00880319 -0.25433315 -O -2.73664467 0.14687666 -6.53634439 -0.02588648 0.00880319 0.25433315 -Pb -4.21959403 -5.31036774 -5.40002362 -0.11221396 -0.01431331 -0.05869228 -Pb -0.71786532 -0.10791833 -5.17429219 0.11221396 0.01431331 0.05869228 -Pb -2.91472825 -3.58438133 -8.92237299 -0.04533094 0.00037593 -0.13390403 -Pb -2.02273110 -1.83390474 -1.65194282 0.04533094 -0.00037593 0.13390403 -Se -3.95830845 -1.75567567 -4.94995071 -0.05412012 -0.02856889 -0.48351461 -Se -0.97915090 -3.66261040 -5.62436510 0.05412012 0.02856889 0.48351461 -Se -2.19336955 -5.45514723 -2.32040031 0.50296830 0.02041454 0.29743448 -Se -2.74408987 0.03686116 -8.25391550 -0.50296830 -0.02041454 -0.29743448 -48 -Lattice="8.58249644 0.0 0.0 0.0 8.58249644 0.0 0.0 0.0 4.98132423" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-313.15056348 stress="-0.017978200559197674 -0.0 -0.0 -0.0 -0.017978200559197674 -0.0 -0.0 -0.0 -0.01960110718899338" free_energy=-313.15056348 dataset=MAD pbc="T T T" -B 3.57419626 1.45909065 0.47567691 0.07595394 -0.02122585 -0.06717319 -B 0.71705196 5.75033879 2.96633903 -0.07595394 -0.02122585 -0.06717319 -B 7.12340587 3.57419626 4.50564732 0.02122585 0.07595394 0.06717319 -B 5.75033879 7.86544448 2.01498520 -0.02122585 0.07595394 0.06717319 -B 5.00830018 7.12340587 0.47567691 -0.07595394 0.02122585 -0.06717319 -B 7.86544448 2.83215757 2.96633903 0.07595394 0.02122585 -0.06717319 -B 1.45909065 5.00830018 4.50564732 -0.02122585 -0.07595394 0.06717319 -B 2.83215757 0.71705196 2.01498520 0.02122585 -0.07595394 0.06717319 -B 1.45909065 3.57419626 0.47567691 -0.02122585 0.07595394 -0.06717319 -B 2.83215757 7.86544448 2.96633903 0.02122585 0.07595394 -0.06717319 -B 5.00830018 1.45909065 4.50564732 -0.07595394 -0.02122585 0.06717319 -B 7.86544448 5.75033879 2.01498520 0.07595394 -0.02122585 0.06717319 -B 7.12340587 5.00830018 0.47567691 0.02122585 -0.07595394 -0.06717319 -B 5.75033879 0.71705196 2.96633903 -0.02122585 -0.07595394 -0.06717319 -B 3.57419626 7.12340587 4.50564732 0.07595394 0.02122585 0.06717319 -B 0.71705196 2.83215757 2.01498520 -0.07595394 0.02122585 0.06717319 -B 3.58016316 2.34639290 2.03436793 0.00185845 -0.00777408 0.02653584 -B 0.71108506 6.63764112 4.52503005 -0.00185845 -0.00777408 0.02653584 -B 6.23610354 3.58016316 2.94695630 0.00777408 0.00185845 -0.02653584 -B 6.63764112 7.87141138 0.45629418 -0.00777408 0.00185845 -0.02653584 -B 5.00233328 6.23610354 2.03436793 -0.00185845 0.00777408 0.02653584 -B 7.87141138 1.94485532 4.52503005 0.00185845 0.00777408 0.02653584 -B 2.34639290 5.00233328 2.94695630 -0.00777408 -0.00185845 -0.02653584 -B 1.94485532 0.71108506 0.45629418 0.00777408 -0.00185845 -0.02653584 -B 2.34639290 3.58016316 2.03436793 -0.00777408 0.00185845 0.02653584 -B 1.94485532 7.87141138 4.52503005 0.00777408 0.00185845 0.02653584 -B 5.00233328 2.34639290 2.94695630 -0.00185845 -0.00777408 -0.02653584 -B 7.87141138 6.63764112 0.45629418 0.00185845 -0.00777408 -0.02653584 -B 6.23610354 5.00233328 2.03436793 0.00777408 -0.00185845 0.02653584 -B 6.63764112 0.71108506 4.52503005 -0.00777408 -0.00185845 0.02653584 -B 3.58016316 6.23610354 2.94695630 0.00185845 0.00777408 -0.02653584 -B 0.71108506 1.94485532 0.45629418 -0.00185845 0.00777408 -0.02653584 -B 3.23017307 3.23017307 0.57241772 0.00134030 0.00134030 0.01053620 -B 1.06107515 7.52142129 3.06307983 -0.00134030 0.00134030 0.01053620 -B 5.35232337 3.23017307 4.40890651 -0.00134030 0.00134030 -0.01053620 -B 7.52142129 7.52142129 1.91824440 0.00134030 0.00134030 -0.01053620 -B 5.35232337 5.35232337 0.57241772 -0.00134030 -0.00134030 0.01053620 -B 7.52142129 1.06107515 3.06307983 0.00134030 -0.00134030 0.01053620 -B 3.23017307 5.35232337 4.40890651 0.00134030 -0.00134030 -0.01053620 -B 1.06107515 1.06107515 1.91824440 -0.00134030 -0.00134030 -0.01053620 -B 2.09765165 2.09765165 2.88673936 0.04362831 0.04362831 0.09087417 -B 2.19359657 6.38889987 0.39607724 -0.04362831 0.04362831 0.09087417 -B 6.48484479 2.09765165 2.09458487 -0.04362831 0.04362831 -0.09087417 -B 6.38889987 6.38889987 4.58524699 0.04362831 0.04362831 -0.09087417 -B 6.48484479 6.48484479 2.88673936 -0.04362831 -0.04362831 0.09087417 -B 6.38889987 2.19359657 0.39607724 0.04362831 -0.04362831 0.09087417 -B 2.09765165 6.48484479 2.09458487 0.04362831 -0.04362831 -0.09087417 -B 2.19359657 2.19359657 4.58524699 -0.04362831 -0.04362831 -0.09087417 -48 -Lattice="8.58249644 0.0 0.0 0.0 8.58249644 0.0 0.0 0.0 4.98132423" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-313.15056348 stress="-0.017978200565439185 -0.0 -0.0 -0.0 -0.017978200565439185 -0.0 -0.0 -0.0 -0.019601107164027343" free_energy=-313.15056348 dataset=MAD pbc="T T T" -B 3.57419626 1.45909065 0.47567691 0.07595394 -0.02122585 -0.06717319 -B 0.71705196 5.75033879 2.96633903 -0.07595394 -0.02122585 -0.06717319 -B 7.12340587 3.57419626 4.50564732 0.02122585 0.07595394 0.06717319 -B 5.75033879 7.86544448 2.01498520 -0.02122585 0.07595394 0.06717319 -B 5.00830018 7.12340587 0.47567691 -0.07595394 0.02122585 -0.06717319 -B 7.86544448 2.83215757 2.96633903 0.07595394 0.02122585 -0.06717319 -B 1.45909065 5.00830018 4.50564732 -0.02122585 -0.07595394 0.06717319 -B 2.83215757 0.71705196 2.01498520 0.02122585 -0.07595394 0.06717319 -B 1.45909065 3.57419626 0.47567691 -0.02122585 0.07595394 -0.06717319 -B 2.83215757 7.86544448 2.96633903 0.02122585 0.07595394 -0.06717319 -B 5.00830018 1.45909065 4.50564732 -0.07595394 -0.02122585 0.06717319 -B 7.86544448 5.75033879 2.01498520 0.07595394 -0.02122585 0.06717319 -B 7.12340587 5.00830018 0.47567691 0.02122585 -0.07595394 -0.06717319 -B 5.75033879 0.71705196 2.96633903 -0.02122585 -0.07595394 -0.06717319 -B 3.57419626 7.12340587 4.50564732 0.07595394 0.02122585 0.06717319 -B 0.71705196 2.83215757 2.01498520 -0.07595394 0.02122585 0.06717319 -B 3.58016316 2.34639290 2.03436793 0.00185845 -0.00777408 0.02653584 -B 0.71108506 6.63764112 4.52503005 -0.00185845 -0.00777408 0.02653584 -B 6.23610354 3.58016316 2.94695630 0.00777408 0.00185845 -0.02653584 -B 6.63764112 7.87141138 0.45629418 -0.00777408 0.00185845 -0.02653584 -B 5.00233328 6.23610354 2.03436793 -0.00185845 0.00777408 0.02653584 -B 7.87141138 1.94485532 4.52503005 0.00185845 0.00777408 0.02653584 -B 2.34639290 5.00233328 2.94695630 -0.00777408 -0.00185845 -0.02653584 -B 1.94485532 0.71108506 0.45629418 0.00777408 -0.00185845 -0.02653584 -B 2.34639290 3.58016316 2.03436793 -0.00777408 0.00185845 0.02653584 -B 1.94485532 7.87141138 4.52503005 0.00777408 0.00185845 0.02653584 -B 5.00233328 2.34639290 2.94695630 -0.00185845 -0.00777408 -0.02653584 -B 7.87141138 6.63764112 0.45629418 0.00185845 -0.00777408 -0.02653584 -B 6.23610354 5.00233328 2.03436793 0.00777408 -0.00185845 0.02653584 -B 6.63764112 0.71108506 4.52503005 -0.00777408 -0.00185845 0.02653584 -B 3.58016316 6.23610354 2.94695630 0.00185845 0.00777408 -0.02653584 -B 0.71108506 1.94485532 0.45629418 -0.00185845 0.00777408 -0.02653584 -B 3.23017307 3.23017307 0.57241772 0.00134030 0.00134030 0.01053620 -B 1.06107515 7.52142129 3.06307983 -0.00134030 0.00134030 0.01053620 -B 5.35232337 3.23017307 4.40890651 -0.00134030 0.00134030 -0.01053620 -B 7.52142129 7.52142129 1.91824440 0.00134030 0.00134030 -0.01053620 -B 5.35232337 5.35232337 0.57241772 -0.00134030 -0.00134030 0.01053620 -B 7.52142129 1.06107515 3.06307983 0.00134030 -0.00134030 0.01053620 -B 3.23017307 5.35232337 4.40890651 0.00134030 -0.00134030 -0.01053620 -B 1.06107515 1.06107515 1.91824440 -0.00134030 -0.00134030 -0.01053620 -B 2.09765165 2.09765165 2.88673936 0.04362831 0.04362831 0.09087417 -B 2.19359657 6.38889987 0.39607724 -0.04362831 0.04362831 0.09087417 -B 6.48484479 2.09765165 2.09458487 -0.04362831 0.04362831 -0.09087417 -B 6.38889987 6.38889987 4.58524699 0.04362831 0.04362831 -0.09087417 -B 6.48484479 6.48484479 2.88673936 -0.04362831 -0.04362831 0.09087417 -B 6.38889987 2.19359657 0.39607724 0.04362831 -0.04362831 0.09087417 -B 2.09765165 6.48484479 2.09458487 0.04362831 -0.04362831 -0.09087417 -B 2.19359657 2.19359657 4.58524699 -0.04362831 -0.04362831 -0.09087417 -40 -Lattice="8.33374332 0.0 0.0 0.0 8.33374332 0.0 0.0 0.0 8.33374332" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-232.8737279 stress="-0.03434641021195459 -0.0 0.0 -0.0 -0.03434641021195459 -0.0 0.0 -0.0 -0.03434641021195459" free_energy=-232.8737279 dataset=MAD pbc="T T T" -Mo 4.07689332 8.24376498 4.25685000 -0.49644994 -0.49644994 0.49644994 -Mo 8.24376498 4.25685000 4.07689332 -0.49644994 0.49644994 -0.49644994 -Mo 4.25685000 4.07689332 8.24376498 0.49644994 -0.49644994 -0.49644994 -Mo 0.08997834 0.08997834 0.08997834 0.49644994 0.49644994 0.49644994 -Na 2.04697079 6.21384245 6.28677253 -0.02712561 -0.02712561 0.02712561 -Na 6.21384245 6.28677253 2.04697079 -0.02712561 0.02712561 -0.02712561 -Na 6.28677253 2.04697079 6.21384245 0.02712561 -0.02712561 -0.02712561 -Na 2.11990087 2.11990087 2.11990087 0.02712561 0.02712561 0.02712561 -Na 0.26820803 4.43507969 8.06553529 0.01384321 0.01384321 -0.01384321 -Na 4.43507969 8.06553529 0.26820803 0.01384321 -0.01384321 0.01384321 -Na 8.06553529 0.26820803 4.43507969 -0.01384321 0.01384321 0.01384321 -Na 3.89866363 3.89866363 3.89866363 -0.01384321 -0.01384321 -0.01384321 -O 4.11315727 6.19792983 5.02313645 -0.32964529 -0.20340463 -0.03964828 -O 8.28002893 6.30268515 3.31060687 -0.32964529 0.20340463 0.03964828 -O 2.03105817 7.47747853 4.22058605 -0.20340463 0.03964828 0.32964529 -O 6.19792983 5.02313645 4.11315727 -0.20340463 -0.03964828 -0.32964529 -O 3.31060687 8.28002893 6.30268515 0.03964828 -0.32964529 0.20340463 -O 7.47747853 4.22058605 2.03105817 0.03964828 0.32964529 -0.20340463 -O 4.22058605 2.03105817 7.47747853 0.32964529 -0.20340463 0.03964828 -O 0.05371439 2.13581349 0.85626479 0.32964529 0.20340463 -0.03964828 -O 6.30268515 3.31060687 8.28002893 0.20340463 0.03964828 -0.32964529 -O 2.13581349 0.85626479 0.05371439 0.20340463 -0.03964828 0.32964529 -O 5.02313645 4.11315727 6.19792983 -0.03964828 -0.32964529 -0.20340463 -O 0.85626479 0.05371439 2.13581349 -0.03964828 0.32964529 0.20340463 -O 2.59377435 4.23180869 7.67750562 -1.13529159 0.19599903 -0.30627936 -O 6.76064601 8.26880629 0.65623770 -1.13529159 -0.19599903 0.30627936 -O 0.06493703 4.82310936 5.73996897 0.19599903 0.30627936 1.13529159 -O 4.23180869 7.67750562 2.59377435 0.19599903 -0.30627936 -1.13529159 -O 0.65623770 6.76064601 8.26880629 0.30627936 -1.13529159 -0.19599903 -O 4.82310936 5.73996897 0.06493703 0.30627936 1.13529159 0.19599903 -O 5.73996897 0.06493703 4.82310936 1.13529159 0.19599903 0.30627936 -O 1.57309731 4.10193463 3.51063396 1.13529159 -0.19599903 -0.30627936 -O 8.26880629 0.65623770 6.76064601 -0.19599903 0.30627936 -1.13529159 -O 4.10193463 3.51063396 1.57309731 -0.19599903 -0.30627936 1.13529159 -O 7.67750562 2.59377435 4.23180869 -0.30627936 -1.13529159 0.19599903 -O 3.51063396 1.57309731 4.10193463 -0.30627936 1.13529159 -0.19599903 -Se 6.87698549 2.71011383 1.45675783 -0.35333375 -0.35333375 0.35333375 -Se 2.71011383 1.45675783 6.87698549 -0.35333375 0.35333375 -0.35333375 -Se 1.45675783 6.87698549 2.71011383 0.35333375 -0.35333375 -0.35333375 -Se 5.62362949 5.62362949 5.62362949 0.35333375 0.35333375 0.35333375 -36 -Lattice="12.54392859 0.0 0.0 -6.27196429 10.86336082 0.0 0.0 0.0 3.93728109" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-268.30335254 stress="-0.05417603172655158 0.0 0.0 0.0 -0.05417603172655158 0.0 0.0 0.0 -0.051977671043794076" free_energy=-268.30335254 dataset=MAD pbc="T T T" -Ca 1.14607491 1.98505997 1.96864054 0.00247784 0.00429174 -0.00000000 -Ca -5.12588938 8.87830085 1.96864054 0.00247784 -0.00429174 -0.00000000 -Ca 10.25177878 0.00000000 1.96864054 -0.00495568 -0.00000000 -0.00000000 -Ca -0.00000006 7.24224058 0.00000000 -0.00000000 -0.00000000 -0.00000000 -Ca 6.27196436 3.62112024 0.00000000 -0.00000000 -0.00000000 -0.00000000 -Ir -2.37845191 6.93703870 1.96864054 0.06549209 0.03638721 -0.00000000 -Ir 7.19687770 1.40871957 1.96864054 -0.00123379 0.07491142 -0.00000000 -Ir 0.92491341 9.45464125 1.96864054 -0.00123379 -0.07491142 -0.00000000 -Ir 1.45353852 5.33504169 1.96864054 -0.06425829 0.03852421 -0.00000000 -Ir 7.72550281 5.52831913 1.96864054 -0.06425829 -0.03852421 -0.00000000 -Ir 3.89351238 3.92632212 1.96864054 0.06549209 -0.03638721 -0.00000000 -Ir -2.65924907 8.90067557 0.00000000 -0.05655566 -0.06002144 -0.00000000 -Ir 9.03783570 2.14736053 0.00000000 -0.02370226 -0.07898935 -0.00000000 -Ir 2.76587141 8.71600029 0.00000000 -0.02370226 0.07898935 -0.00000000 -Ir -0.10662232 4.11004578 0.00000000 0.08025792 -0.01896791 -0.00000000 -Ir 6.16534197 6.75331504 0.00000000 0.08025792 0.01896791 -0.00000000 -Ir 3.61271522 1.96268525 0.00000000 -0.05655566 0.06002144 0.00000000 -Ir 4.47085422 7.74374687 1.96864054 0.11798569 0.20435721 -0.00000000 -Ir -1.80111001 3.11961405 1.96864054 0.11798569 -0.20435721 -0.00000000 -Ir 3.60221990 0.00000000 1.96864054 -0.23597138 -0.00000000 -0.00000000 -Ir 3.38665776 5.86586330 0.00000000 0.01480978 0.02565129 -0.00000000 -Ir -2.88530653 4.99749752 0.00000000 0.01480978 -0.02565129 -0.00000000 -Ir 5.77061307 0.00000000 0.00000000 -0.02961956 -0.00000000 -0.00000000 -Ir 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -P -1.27672519 8.98299410 1.96864054 0.07033032 -0.03540476 -0.00000000 -P 8.41786369 3.38582060 1.96864054 -0.06582658 0.04320547 -0.00000000 -P 2.14589953 7.47754022 1.96864054 -0.06582658 -0.04320547 -0.00000000 -P -0.86917414 5.26618721 1.96864054 -0.00450374 0.07861023 -0.00000000 -P 5.40279003 5.59717361 1.96864054 -0.00450374 -0.07861023 -0.00000000 -P 4.99523898 1.88036672 1.96864054 0.07033032 0.03540476 -0.00000000 -P 5.14317674 8.90824343 0.00000000 0.03004863 0.05204575 -0.00000000 -P -1.12878755 1.95511739 0.00000000 0.03004863 -0.05204575 -0.00000000 -P 2.25757511 0.00000000 0.00000000 -0.06009725 -0.00000000 -0.00000000 -P 2.24690656 3.89175632 0.00000000 -0.07709437 -0.13353137 -0.00000000 -P -4.02505773 6.97160450 0.00000000 -0.07709437 0.13353137 -0.00000000 -P 8.05011547 0.00000000 0.00000000 0.15418875 -0.00000000 -0.00000000 -32 -Lattice="9.98893505 0.0 0.0 0.0 9.98893505 0.0 0.0 0.0 6.69736929" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-154.99533604 stress="-0.028904395844246242 0.0 -0.0 0.0 -0.028904395844246242 -0.0 -0.0 -0.0 -0.029383880265643186" free_energy=-154.99533604 dataset=MAD pbc="T T T" -In 4.40860729 7.98423200 1.48390792 0.01179583 0.05879334 -0.02606506 -In 4.40860729 7.98423200 5.21346137 0.01179583 0.05879334 0.02606506 -In 9.40307482 6.99917057 4.83259256 0.01179583 -0.05879334 -0.02606506 -In 9.40307482 6.99917057 1.86477673 0.01179583 -0.05879334 0.02606506 -In 2.00470305 5.58032776 1.48390792 -0.05879334 -0.01179583 -0.02606506 -In 2.00470305 5.58032776 5.21346137 -0.05879334 -0.01179583 0.02606506 -In 6.99917057 9.40307482 4.83259256 -0.05879334 0.01179583 -0.02606506 -In 6.99917057 9.40307482 1.86477673 -0.05879334 0.01179583 0.02606506 -In 5.58032776 2.00470305 1.48390792 -0.01179583 -0.05879334 -0.02606506 -In 5.58032776 2.00470305 5.21346137 -0.01179583 -0.05879334 0.02606506 -In 0.58586023 2.98976448 4.83259256 -0.01179583 0.05879334 -0.02606506 -In 0.58586023 2.98976448 1.86477673 -0.01179583 0.05879334 0.02606506 -In 7.98423200 4.40860729 1.48390792 0.05879334 0.01179583 -0.02606506 -In 7.98423200 4.40860729 5.21346137 0.05879334 0.01179583 0.02606506 -In 2.98976448 0.58586023 4.83259256 0.05879334 -0.01179583 -0.02606506 -In 2.98976448 0.58586023 1.86477673 0.05879334 -0.01179583 0.02606506 -In 4.99446753 4.99446753 1.35464976 0.00000000 -0.00000000 -0.08570397 -In 4.99446753 4.99446753 5.34271953 0.00000000 -0.00000000 0.08570397 -In 0.00000000 0.00000000 4.70333441 0.00000000 -0.00000000 -0.08570397 -In 0.00000000 0.00000000 1.99403495 0.00000000 -0.00000000 0.08570397 -Ni 3.85587876 6.13305629 3.34868465 -0.01136367 0.01136367 -0.00000000 -Ni 8.85034629 8.85034629 0.00000000 -0.01136367 -0.01136367 0.00000000 -Ni 6.13305629 3.85587876 3.34868465 0.01136367 -0.01136367 0.00000000 -Ni 1.13858876 1.13858876 0.00000000 0.01136367 0.01136367 -0.00000000 -Zr 3.37326417 3.37326417 3.34868465 -0.11966863 -0.11966863 0.00000000 -Zr 8.36773169 1.62120336 0.00000000 -0.11966863 0.11966863 0.00000000 -Zr 6.61567088 6.61567088 3.34868465 0.11966863 0.11966863 0.00000000 -Zr 1.62120336 8.36773169 0.00000000 0.11966863 -0.11966863 0.00000000 -Zr 1.98248186 8.00645319 3.34868465 -0.08024715 0.08024715 0.00000000 -Zr 6.97694939 6.97694939 0.00000000 -0.08024715 -0.08024715 0.00000000 -Zr 8.00645319 1.98248186 3.34868465 0.08024715 -0.08024715 -0.00000000 -Zr 3.01198566 3.01198566 0.00000000 0.08024715 0.08024715 0.00000000 -20 -Lattice="4.78177887 2.76076132 2.50658107 -4.78177887 2.76076132 2.50658107 0.0 -5.52152264 2.50658107" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-154.30733972 stress="-0.03532503442831414 -0.0 -0.0 -0.0 -0.03532503442207263 -0.0 -0.0 -0.0 -0.03492376142154727" free_energy=-154.30733972 dataset=MAD pbc="T T T" -B 2.14737998 -1.80215142 2.50658107 -0.04013011 -0.06950738 0.00000000 -B -2.63439889 -0.95860990 2.50658107 -0.04013011 0.06950738 0.00000000 -B 0.48701892 2.76076132 2.50658107 0.08026021 -0.00000000 0.00000000 -B 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -Fe -2.15803191 -3.73782092 3.75987161 0.03009619 0.05212813 0.00000000 -Fe -2.15803191 3.73782092 3.75987161 0.03009619 -0.05212813 0.00000000 -Fe 4.31606383 -0.00000000 3.75987161 -0.06019238 -0.00000000 0.00000000 -O -1.89209089 -0.20097718 5.11347920 -0.07819972 0.07879752 0.02117191 -O 0.77199410 -1.73908737 2.40626401 0.10734051 -0.02832418 -0.02117191 -O -1.89209089 0.20097718 2.40626401 -0.07819972 -0.07879752 -0.02117191 -O 1.12009679 1.53811019 2.40626401 -0.02914080 0.10712170 -0.02117191 -O 1.12009679 -1.53811019 5.11347920 -0.02914080 -0.10712170 0.02117191 -O 0.77199410 1.73908737 5.11347920 0.10734051 0.02832418 0.02117191 -O 4.09343669 1.56851768 2.50658107 0.02873743 0.04977469 0.00000000 -O -0.68834218 -4.32927900 2.50658107 0.02873743 -0.04977469 0.00000000 -O -3.40509450 2.76076132 2.50658107 -0.05747486 -0.00000000 0.00000000 -O 2.83362846 -0.61353418 2.50658107 -0.01274272 -0.02207104 0.00000000 -O -1.94815041 -2.14722714 2.50658107 -0.01274272 0.02207104 0.00000000 -O -0.88547805 2.76076132 2.50658107 0.02548544 -0.00000000 0.00000000 -Y 0.00000000 -0.00000000 3.75987161 -0.00000000 -0.00000000 0.00000000 -12 -Lattice="4.07429304 0.0 -0.01004339 0.0 6.63382047 0.0 -0.38270259 0.0 6.31521522" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-80.57264366 stress="-0.02659895218588375 -0.0 0.0009663767713867269 -0.0 -0.02926058090061977 -0.0 0.0009663767713867269 -0.0 -0.03419328991496916" free_energy=-80.57264366 dataset=MAD pbc="T T T" -F 1.56927149 1.65845512 5.51376268 -0.00272818 -0.00000000 -0.00459547 -F 2.12231896 4.97536535 0.79140915 0.00272818 -0.00000000 0.00459547 -O 3.64476167 6.17912117 5.19634447 0.10971810 0.17003248 0.07015472 -O 3.64476167 3.77160954 5.19634447 0.10971810 -0.17003248 0.07015472 -O 0.04682878 2.86221093 1.10882736 -0.10971810 0.17003248 -0.07015472 -O 0.04682878 0.45469930 1.10882736 -0.10971810 -0.17003248 -0.07015472 -O 3.48813357 1.65845512 3.41802293 -0.31069181 -0.00000000 0.14128148 -O 0.20345688 4.97536535 2.88714890 0.31069181 0.00000000 -0.14128148 -Sc 3.59658654 1.65845512 5.54047991 -0.01930609 -0.00000000 -0.01404458 -Sc 0.09500391 4.97536535 0.76469192 0.01930609 -0.00000000 0.01404458 -Se 0.59490119 1.65845512 2.23158473 0.55880315 -0.00000000 0.19842243 -Se 3.09668926 4.97536535 4.07358710 -0.55880315 0.00000000 -0.19842243 -44 -Lattice="5.67268467 0.0 0.0 0.0 5.78133915 0.0 0.0 0.0 16.88104706" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-247.50523768 stress="-0.03440141009702094 -0.0 -0.0 -0.0 -0.03195306644434591 -0.0 -0.0 -0.0 -0.031656602506579284" free_energy=-247.50523768 dataset=MAD pbc="T T T" -F 2.51509934 4.36066420 1.03794941 0.30340464 -0.42500527 -0.31972605 -F 5.35144167 4.31134452 15.84309765 0.30340464 0.42500527 0.31972605 -F 3.15758533 1.46999463 7.40257412 -0.30340464 -0.42500527 0.31972605 -F 0.32124300 1.42067495 9.47847294 -0.30340464 0.42500527 -0.31972605 -F 2.10595747 3.92762600 10.51860794 0.23390920 -0.61745463 -0.00676064 -F 4.94229980 4.74438272 6.36243912 0.23390920 0.61745463 0.00676064 -F 3.56672720 1.03695643 14.80296265 -0.23390920 -0.61745463 0.00676064 -F 0.73038487 1.85371315 2.07808441 -0.23390920 0.61745463 -0.00676064 -F 1.95097507 5.31618012 12.46538009 0.17727952 -0.13469608 0.55375200 -F 4.78731735 3.35582861 4.41566697 0.17727952 0.13469608 -0.55375200 -F 3.72170966 2.42551054 12.85619050 -0.17727952 -0.13469608 -0.55375200 -F 0.88536732 0.46515903 4.02485656 -0.17727952 0.13469608 0.55375200 -F 1.27318319 5.18287244 8.62700879 -0.02535430 -0.19894676 -0.60587311 -F 4.10952553 3.48913629 8.25403827 -0.02535430 0.19894676 0.60587311 -F 4.39950148 2.29220286 16.69456180 0.02535430 -0.19894676 0.60587311 -F 1.56315914 0.59846671 0.18648526 0.02535430 0.19894676 -0.60587311 -F 5.22331059 4.84999432 10.69940767 -0.52542354 -0.29784141 0.04068654 -F 2.38696825 3.82201441 6.18163939 -0.52542354 0.29784141 -0.04068654 -F 0.44937408 1.95932474 14.62216292 0.52542354 -0.29784141 -0.04068654 -F 3.28571642 0.93134483 2.25888414 0.52542354 0.29784141 0.04068654 -F 5.20398284 4.19232438 13.49325708 0.28056056 0.42253653 -0.41029865 -F 2.36764051 4.47968434 3.38778998 0.28056056 -0.42253653 0.41029865 -F 0.46870183 1.30165481 11.82831351 -0.28056056 0.42253653 0.41029865 -F 3.30504416 1.58901477 5.05273355 -0.28056056 -0.42253653 -0.41029865 -Na 1.50525272 3.06576235 12.80580716 -0.00711887 -0.00608546 -0.01235699 -Na 4.34159506 5.60624638 4.07523990 -0.00711887 0.00608546 0.01235699 -Na 4.16743195 0.17509277 12.51576343 0.00711887 -0.00608546 0.01235699 -Na 1.33108961 2.71557680 4.36528363 0.00711887 0.00608546 -0.01235699 -Na 1.35251500 5.68281074 14.78192498 -0.00360392 0.01335334 -0.00531714 -Na 4.18885734 2.98919799 2.09912208 -0.00360392 -0.01335334 0.00531714 -Na 4.32016967 2.79214116 10.53964561 0.00360392 0.01335334 0.00531714 -Na 1.48382733 0.09852841 6.34140145 0.00360392 -0.01335334 -0.00531714 -Na 4.44334810 5.73863136 8.52797833 -0.01015344 -0.00814839 -0.00176574 -Na 1.60700576 2.93337737 8.35306873 -0.01015344 0.00814839 0.00176574 -Na 1.22933657 2.84796178 16.79359226 0.01015344 -0.00814839 0.00176574 -Na 4.06567891 0.04270779 0.08745480 0.01015344 0.00814839 -0.00176574 -Nb 1.43687356 5.73593523 2.11207879 0.37595055 0.24242562 0.09958222 -Nb 4.27321589 2.93607350 14.76896827 0.37595055 -0.24242562 -0.09958222 -Nb 4.23581111 2.84526565 6.32844474 -0.37595055 0.24242562 -0.09958222 -Nb 1.39946878 0.04540392 10.55260232 -0.37595055 -0.24242562 0.09958222 -O 2.75199848 3.79312737 14.99964221 -1.11827929 0.63750892 0.17884454 -O 5.58834081 4.87888136 1.88140485 -1.11827929 -0.63750892 -0.17884454 -O 2.92068619 0.90245779 10.32192838 1.11827929 0.63750892 -0.17884454 -O 0.08434386 1.98821178 6.55911868 1.11827929 -0.63750892 0.17884454 -2 -Lattice="3.12117915 0.0 0.0 0.0 3.12117915 0.0 0.0 0.0 3.12117915" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-13.10002095 stress="-0.0301888116903422 -0.0 -0.0 -0.0 -0.0301888116903422 -0.0 -0.0 -0.0 -0.0301888116903422" free_energy=-13.10002095 dataset=MAD pbc="T T T" -Ni 1.56058958 1.56058958 1.56058958 -0.00000000 0.00000000 0.00000000 -Sc 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -30 -Lattice="5.79184969 0.0 0.0 -2.89592484 5.01588896 0.0 0.0 0.0 14.3420584" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-193.06199595 stress="-0.05170651851643846 0.0 -0.0 0.0 -0.05170651851643846 -0.0 -0.0 -0.0 -0.053264900374958714" free_energy=-193.06199595 dataset=MAD pbc="T T T" -Ba -0.00000003 3.34392599 5.91410612 -0.00000000 -0.00000000 -0.03098733 -Ba -0.00000003 3.34392599 1.25692308 -0.00000000 -0.00000000 0.03098733 -Ba 2.89592488 1.67196297 13.08513532 -0.00000000 -0.00000000 -0.03098733 -Ba 2.89592488 1.67196297 8.42795228 -0.00000000 -0.00000000 0.03098733 -Ba 0.00000000 0.00000000 3.58551460 -0.00000000 -0.00000000 0.00000000 -Ba 0.00000000 0.00000000 10.75654380 -0.00000000 -0.00000000 -0.00000000 -In 0.00000000 0.00000000 7.17102920 -0.00000000 -0.00000000 0.00000000 -In 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -Ir -0.00000003 3.34392599 11.99930467 -0.00000000 -0.00000000 0.16248046 -Ir -0.00000003 3.34392599 9.51378293 -0.00000000 -0.00000000 -0.16248046 -Ir 2.89592488 1.67196297 4.82827547 -0.00000000 -0.00000000 0.16248046 -Ir 2.89592488 1.67196297 2.34275373 -0.00000000 -0.00000000 -0.16248046 -O -1.38708811 4.14476167 13.13384554 -0.20429240 0.11794827 0.15978456 -O -1.38708811 4.14476167 8.37924221 -0.20429240 0.11794827 -0.15978456 -O 0.00000003 1.74225453 13.13384554 0.00000000 -0.23589654 0.15978456 -O 0.00000003 1.74225453 8.37924221 0.00000000 -0.23589654 -0.15978456 -O 4.28301302 0.87112729 5.96281634 0.20429240 -0.11794827 0.15978456 -O 4.28301302 0.87112729 1.20821286 0.20429240 -0.11794827 -0.15978456 -O 2.89592482 3.27363443 5.96281634 -0.00000000 0.23589654 0.15978456 -O 2.89592482 3.27363443 1.20821286 -0.00000000 0.23589654 -0.15978456 -O 1.38708818 4.14476167 13.13384554 0.20429240 0.11794827 0.15978456 -O 1.38708818 4.14476167 8.37924221 0.20429240 0.11794827 -0.15978456 -O 1.50883667 0.87112729 5.96281634 -0.20429240 -0.11794827 0.15978456 -O 1.50883667 0.87112729 1.20821286 -0.20429240 -0.11794827 -0.15978456 -O 1.51831889 2.46732416 3.58551460 -0.49618705 0.28647373 -0.00000000 -O 2.89592482 0.08124070 3.58551460 0.00000000 -0.57294745 -0.00000000 -O 1.37760596 2.54856480 10.75654380 0.49618705 -0.28647373 -0.00000000 -O 0.00000003 4.93464826 10.75654380 -0.00000000 0.57294745 -0.00000000 -O 4.27353075 2.46732416 3.58551460 0.49618705 0.28647373 -0.00000000 -O -1.37760590 2.54856480 10.75654380 -0.49618705 -0.28647373 0.00000000 -30 -Lattice="5.79184969 0.0 0.0 -2.89592484 5.01588896 0.0 0.0 0.0 14.3420584" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-193.06199616 stress="-0.051705509932254284 0.0 -0.0 0.0 -0.051705509932254284 -0.0 -0.0 -0.0 -0.053264238974719665" free_energy=-193.06199616 dataset=MAD pbc="T T T" -Ba -0.00000003 3.34392599 5.91410612 0.00000000 -0.00000000 -0.03098625 -Ba -0.00000003 3.34392599 1.25692308 0.00000000 -0.00000000 0.03098625 -Ba 2.89592488 1.67196297 13.08513532 0.00000000 -0.00000000 -0.03098625 -Ba 2.89592488 1.67196297 8.42795228 0.00000000 -0.00000000 0.03098625 -Ba 0.00000000 0.00000000 3.58551460 0.00000000 -0.00000000 0.00000000 -Ba 0.00000000 0.00000000 10.75654380 0.00000000 -0.00000000 0.00000000 -In 0.00000000 0.00000000 7.17102920 0.00000000 -0.00000000 0.00000000 -In 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -Ir -0.00000003 3.34392599 11.99930467 0.00000000 -0.00000000 0.16250173 -Ir -0.00000003 3.34392599 9.51378293 0.00000000 -0.00000000 -0.16250173 -Ir 2.89592488 1.67196297 4.82827547 0.00000000 -0.00000000 0.16250173 -Ir 2.89592488 1.67196297 2.34275373 0.00000000 -0.00000000 -0.16250173 -O -1.38708811 4.14476167 13.13384554 -0.20429494 0.11794974 0.15978580 -O -1.38708811 4.14476167 8.37924221 -0.20429494 0.11794974 -0.15978580 -O 0.00000003 1.74225453 13.13384554 0.00000000 -0.23589948 0.15978580 -O 0.00000003 1.74225453 8.37924221 0.00000000 -0.23589948 -0.15978580 -O 4.28301302 0.87112729 5.96281634 0.20429494 -0.11794974 0.15978580 -O 4.28301302 0.87112729 1.20821286 0.20429494 -0.11794974 -0.15978580 -O 2.89592482 3.27363443 5.96281634 -0.00000000 0.23589948 0.15978580 -O 2.89592482 3.27363443 1.20821286 -0.00000000 0.23589948 -0.15978580 -O 1.38708818 4.14476167 13.13384554 0.20429494 0.11794974 0.15978580 -O 1.38708818 4.14476167 8.37924221 0.20429494 0.11794974 -0.15978580 -O 1.50883667 0.87112729 5.96281634 -0.20429494 -0.11794974 0.15978580 -O 1.50883667 0.87112729 1.20821286 -0.20429494 -0.11794974 -0.15978580 -O 1.51831889 2.46732416 3.58551460 -0.49618989 0.28647536 -0.00000000 -O 2.89592482 0.08124070 3.58551460 0.00000000 -0.57295073 0.00000000 -O 1.37760596 2.54856480 10.75654380 0.49618989 -0.28647536 0.00000000 -O 0.00000003 4.93464826 10.75654380 -0.00000000 0.57295073 0.00000000 -O 4.27353075 2.46732416 3.58551460 0.49618989 0.28647536 -0.00000000 -O -1.37760590 2.54856480 10.75654380 -0.49618989 -0.28647536 -0.00000000 -20 -Lattice="1.54296817 1.20894112 -7.39326069 1.54803368 -6.1077025 0.01132289 -6.19201403 -1.576e-05 -0.00373679" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-158.35484177 stress="-0.05394764248079085 -0.00017225003561854496 0.0001776839059465572 -0.00017225003561854496 -0.0512407639358808 -0.0025004915238368707 0.0001776839059465572 -0.0025004915238368707 -0.05132222499847877" free_energy=-158.35484177 dataset=MAD pbc="T T T" -P 0.76714918 -0.55402807 -3.41482141 0.00523275 0.18901273 -0.01282423 -P -3.86816136 -4.34474907 -3.97085318 -0.00523275 -0.18901273 0.01282423 -P 0.78694715 -4.95316320 -1.30772572 0.00163713 0.04952623 -0.04230718 -P -3.88795932 0.05438600 -6.07794887 -0.00163713 -0.04952623 0.04230718 -P -0.78113525 -2.52653684 -0.87406024 -0.00454226 -0.14315956 0.22683298 -P -2.31987692 -2.37224029 -6.51161443 0.00454226 0.14315956 -0.22683298 -P -0.76717467 0.14319703 -6.04693373 0.00072662 -0.00788545 0.05010960 -P -2.33383751 -5.04197417 -1.33874086 -0.00072662 0.00788545 -0.05010960 -P -2.32164652 -0.53088428 -3.37036247 -0.00997926 0.20226612 -0.00226988 -P -0.77936568 -4.36789287 -4.01531205 0.00997926 -0.20226612 0.00226988 -P -3.86444016 -2.42018843 -1.01502168 -0.00258085 -0.09546800 0.20419528 -P 0.76342798 -2.47858871 -6.37065291 0.00258085 0.09546800 -0.20419528 -Tc 0.71021073 -3.12177016 -2.65689834 0.04925703 -0.03485735 -0.04431781 -Tc -3.81122291 -1.77700698 -4.72877625 -0.04925703 0.03485735 0.04431781 -Tc -0.84669406 -1.76380218 -4.76482382 0.06025816 0.04163192 0.03209095 -Tc -2.25431812 -3.13497496 -2.62085077 -0.06025816 -0.04163192 -0.03209095 -Tc -2.21717778 -0.63579083 -0.97524803 -0.07233014 -0.03488131 -0.09407719 -Tc -0.88383440 -4.26298631 -6.41042656 0.07233014 0.03488131 0.09407719 -Tc -5.52592276 -0.66876282 -1.02372209 0.08804381 -0.05332805 -0.11232902 -Tc 2.42491058 -4.23001432 -6.36195250 -0.08804381 0.05332805 0.11232902 -18 -Lattice="-0.47977047 -5.70367475 0.00533963 -5.59421405 -0.01192198 -0.00889555 -2.39823958 -0.82499407 -8.38746487" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-92.90997444 stress="-0.018899847393154524 0.0003473213020185896 -0.0003390337200955866 0.0003473213020185896 -0.01790554134766713 -0.00018188257537704797 -0.0003390337200955866 -0.00018188257537704797 -0.018696626820732597" free_energy=-92.90997444 dataset=MAD pbc="T T T" -Ge -2.67474588 -1.97869319 -1.89558687 0.03622917 0.01073087 -0.03540418 -Ge -5.79747822 -4.56189761 -6.49543392 -0.03622917 -0.01073087 0.03540418 -Li -3.73454206 -4.70710711 -0.51178908 -0.01443809 -0.01001548 0.00207124 -Li -4.73768204 -1.83348369 -7.87923171 0.01443809 0.01001548 -0.00207124 -Li -4.88956027 -2.41079267 -0.67928718 -0.01488552 0.00107430 0.00704711 -Li -3.58266383 -4.12979813 -7.71173361 0.01488552 -0.00107430 -0.00704711 -O -1.17577442 -2.14118660 -0.92838722 0.21257545 -0.01153420 0.13081896 -O -7.29644968 -4.39940420 -7.46263357 -0.21257545 0.01153420 -0.13081896 -O -2.37439288 -1.49099292 -3.54374450 0.02549830 0.04957337 -0.21858679 -O -6.09783122 -5.04959788 -4.84727629 -0.02549830 -0.04957337 0.21858679 -O -3.67719154 -3.44927001 -1.88296075 -0.13932779 -0.21572986 0.02364967 -O -4.79503256 -3.09132079 -6.50806004 0.13932779 0.21572986 -0.02364967 -O -3.68388759 -0.84289499 -0.91948293 -0.14873853 0.15927200 0.13770610 -O -4.78833651 -5.69769581 -7.47153786 0.14873853 -0.15927200 -0.13770610 -Rb -2.08172084 -1.49352677 -6.45711981 0.00207753 -0.01971909 -0.01147192 -Rb -6.39050326 -5.04706403 -1.93390098 -0.00207753 0.01971909 0.01147192 -Rb -5.27062238 -1.97685470 -4.02049509 -0.00070152 -0.00779283 0.01930987 -Rb -3.20160172 -4.56373610 -4.37052570 0.00070152 0.00779283 -0.01930987 -29 -Lattice="0.0 5.90256353 5.90256353 5.90256353 -0.0 5.90256353 5.90256353 5.90256353 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-152.98224387 stress="-0.031006978491044525 -0.0 -0.0 -0.0 -0.031006978491044525 0.0 -0.0 0.0 -0.031006978491044525" free_energy=-152.98224387 dataset=MAD pbc="T T T" -Al 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -Al 2.95128177 2.95128177 -0.00000000 0.00000000 0.00000000 -0.00000000 -Al 2.95128176 5.90256353 2.95128176 0.00000000 0.00000000 -0.00000000 -Al 5.90256353 2.95128176 2.95128176 0.00000000 0.00000000 -0.00000000 -Al 2.95128176 2.95128176 5.90256353 0.00000000 0.00000000 -0.00000000 -Al 2.95128177 0.00000000 2.95128177 0.00000000 0.00000000 -0.00000000 -Al 0.00000000 2.95128177 2.95128177 0.00000000 0.00000000 -0.00000000 -Cu 7.31120949 7.31120949 10.39648110 -0.01617726 -0.01617726 0.01617726 -Cu 7.31120949 10.39648110 7.31120949 -0.01617726 0.01617726 -0.01617726 -Cu 10.39648110 7.31120949 7.31120949 0.01617726 -0.01617726 -0.01617726 -Cu 10.39648110 10.39648110 10.39648110 0.01617726 0.01617726 0.01617726 -Cu 4.49391757 4.49391757 1.40864596 0.01617726 0.01617726 -0.01617726 -Cu 4.49391757 1.40864596 4.49391757 0.01617726 -0.01617726 0.01617726 -Cu 1.40864596 4.49391757 4.49391757 -0.01617726 0.01617726 0.01617726 -Cu 1.40864596 1.40864596 1.40864596 -0.01617726 -0.01617726 -0.01617726 -Cu 9.78225025 9.78225025 7.92544040 0.03615087 0.03615087 -0.03615087 -Cu 9.78225025 7.92544040 9.78225025 0.03615087 -0.03615087 0.03615087 -Cu 7.92544040 9.78225025 9.78225025 -0.03615087 0.03615087 0.03615087 -Cu 7.92544040 7.92544040 7.92544040 -0.03615087 -0.03615087 -0.03615087 -Cu 2.02287687 2.02287681 3.87968672 -0.03615087 -0.03615087 0.03615087 -Cu 2.02287687 3.87968672 2.02287681 -0.03615087 0.03615087 -0.03615087 -Cu 3.87968666 2.02287681 2.02287681 0.03615087 -0.03615087 -0.03615087 -Cu 3.87968666 3.87968672 3.87968672 0.03615087 0.03615087 0.03615087 -Zr 5.90256353 5.90256353 8.33367114 -0.00000000 0.00000000 -0.11119134 -Zr 5.90256353 3.47145592 5.90256353 -0.00000000 0.11119134 -0.00000000 -Zr 3.47145592 5.90256353 5.90256353 0.11119134 0.00000000 -0.00000000 -Zr 5.90256353 5.90256353 3.47145592 0.00000000 0.00000000 0.11119134 -Zr 5.90256353 8.33367114 5.90256353 0.00000000 -0.11119134 -0.00000000 -Zr 8.33367114 5.90256353 5.90256353 -0.11119134 0.00000000 -0.00000000 -16 -Lattice="-3.77025947 3.77025947 7.18980395 3.77025947 -3.77025947 7.18980395 3.77025947 3.77025947 -7.18980395" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-78.65269349 stress="-0.007025994714851852 0.0 -0.0 0.0 -0.007025994714851852 -0.0 -0.0 -0.0 -0.007297749260728696" free_energy=-78.65269349 dataset=MAD pbc="T T T" -C 0.44721423 0.44721423 10.78470593 0.03237215 0.03237215 0.00000000 -C -0.44721423 0.44721423 3.59490198 -0.03237215 0.03237215 0.00000000 -C 4.21747370 0.44721423 0.00000000 0.03237215 0.03237215 0.00000000 -C 3.32304524 0.44721423 7.18980395 -0.03237215 0.03237215 0.00000000 -C -0.44721423 3.32304524 7.18980395 -0.03237215 -0.03237215 -0.00000000 -C 0.44721423 3.32304524 0.00000000 0.03237215 -0.03237215 0.00000000 -C 3.32304524 3.32304524 3.59490197 -0.03237215 -0.03237215 -0.00000000 -C 0.44721423 -0.44721423 3.59490198 0.03237215 -0.03237215 0.00000000 -K 1.88512974 5.20938327 1.79745099 -0.00000000 0.00469593 0.00000000 -K 1.88512974 1.43912380 1.79745099 -0.00000000 0.00469593 -0.00000000 -K 1.43912380 1.88512973 5.39235296 0.00469593 0.00000000 0.00000000 -K 2.33113567 -1.88512973 5.39235296 -0.00469593 0.00000000 -0.00000000 -K 1.88512974 2.33113567 8.98725494 -0.00000000 -0.00469593 -0.00000000 -K 1.88512973 -1.43912380 8.98725494 -0.00000000 -0.00469593 0.00000000 -K 1.43912380 5.65538920 -1.79745099 0.00469593 0.00000000 0.00000000 -K 2.33113567 1.88512974 -1.79745099 -0.00469593 0.00000000 -0.00000000 -24 -Lattice="6.72725133 0.0 0.0 0.0 10.38111013 0.0 0.0 0.0 11.01906113" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-68.0391974 stress="-0.010141989365620883 -0.0 -0.0 -0.0 -0.0099590460520094 -0.0 -0.0 -0.0 -0.009365224604580625" free_energy=-68.0391974 dataset=MAD pbc="T T T" -Br 2.38219215 5.69255576 6.54514799 -0.07828248 -0.12389248 -0.10832200 -Br 5.74581781 9.87910944 4.47391314 -0.07828248 0.12389248 0.10832200 -Br 4.34505918 0.50200069 9.98344371 0.07828248 -0.12389248 0.10832200 -Br 0.98143352 4.68855437 1.03561742 0.07828248 0.12389248 -0.10832200 -Br 2.08332620 7.69081440 10.16364458 -0.07888024 -0.00476849 0.14882014 -Br 5.44695187 7.88085079 0.85541655 -0.07888024 0.00476849 -0.14882014 -Br 4.64392513 2.50025934 6.36494711 0.07888024 -0.00476849 -0.14882014 -Br 1.28029946 2.69029573 4.65411402 0.07888024 0.00476849 0.14882014 -Br 2.14938512 9.79545700 6.83480318 -0.07498724 0.13495875 -0.10385166 -Br 5.51301079 5.77620820 4.18425795 -0.07498724 -0.13495875 0.10385166 -Br 4.57786621 4.60490193 9.69378862 0.07498724 0.13495875 0.10385166 -Br 1.21424054 0.58565313 1.32527262 0.07498724 -0.13495875 -0.10385166 -Br 5.66839785 7.75661704 7.82932524 0.18660879 0.01283127 -0.01714393 -Br 2.30477218 7.81504816 3.18973589 0.18660879 -0.01283127 0.01714393 -Br 1.05885348 2.56606197 8.69926645 -0.18660879 0.01283127 0.01714393 -Br 4.42247915 2.62449309 2.31979468 -0.18660879 -0.01283127 -0.01714393 -In 3.14130683 7.69481455 7.87450758 0.00919078 -0.00081020 -0.00298083 -In 6.50493249 7.87685064 3.14455366 0.00919078 0.00081020 0.00298083 -In 3.58594450 2.50425949 8.65408412 -0.00919078 -0.00081020 0.00298083 -In 0.22231884 2.68629558 2.36497701 -0.00919078 0.00081020 -0.00298083 -Na 0.40568400 10.07135213 9.44994749 -0.00524514 -0.00128484 0.00511559 -Na 3.76930966 5.50031307 1.56911364 -0.00524514 0.00128484 -0.00511559 -Na 6.32156733 4.88079706 7.07864421 0.00524514 -0.00128484 -0.00511559 -Na 2.95794167 0.30975800 3.94041692 0.00524514 0.00128484 0.00511559 -36 -Lattice="7.77084509 0.0 0.0 0.0 13.69100496 0.0 0.0 0.0 4.70914023" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-237.87163581 stress="-0.01289267338059512 -0.0 -0.0 -0.0 -0.015486987094850014 -0.0 -0.0 -0.0 -0.01390036260726343" free_energy=-237.87163581 dataset=MAD pbc="T T T" -Na 1.07738789 10.98830324 4.04161164 0.01904488 -0.02442981 0.01349296 -Na 4.96281043 9.54820420 4.04161164 0.01904488 0.02442981 0.01349296 -Na 6.69345720 2.70270172 1.68704153 -0.01904488 0.02442981 0.01349296 -Na 2.80803466 4.14280076 1.68704153 -0.01904488 -0.02442981 0.01349296 -O 3.93635974 7.38109856 3.51126107 0.00783197 0.07301239 0.03811128 -O 0.05093719 13.15540888 3.51126107 0.00783197 -0.07301239 0.03811128 -O 3.83448535 6.30990640 1.15669095 -0.00783197 -0.07301239 0.03811128 -O 7.71990790 0.53559608 1.15669095 -0.00783197 0.07301239 0.03811128 -O 4.47309100 0.27003385 3.78389415 0.07527521 0.04148952 0.00351321 -O 0.58766845 6.57546863 3.78389415 0.07527521 -0.04148952 0.00351321 -O 3.29775409 13.42097111 1.42932403 -0.07527521 -0.04148952 0.00351321 -O 7.18317664 7.11553633 1.42932403 -0.07527521 0.04148952 0.00351321 -O 3.01296583 10.70495434 2.46456885 -0.36691831 -0.37263277 -0.34943100 -O 6.89838838 9.83155324 2.46456885 -0.36691831 0.37263277 -0.34943100 -O 4.75787926 2.98605062 0.10999873 0.36691831 0.37263277 -0.34943100 -O 0.87245671 3.85945186 0.10999873 0.36691831 -0.37263277 -0.34943100 -O 3.70233871 11.55241933 3.33250220 0.26058020 0.26158407 0.45200414 -O 7.58776126 8.98408811 3.33250220 0.26058020 -0.26158407 0.45200414 -O 4.06850638 2.13858563 0.97793208 -0.26058020 -0.26158407 0.45200414 -O 0.18308383 4.70691685 0.97793208 -0.26058020 0.26158407 0.45200414 -O 0.44799691 11.52622488 1.44390542 0.10495053 -0.09071121 -0.09270264 -O 4.33341954 9.01028256 1.44390542 0.10495053 0.09071121 -0.09270264 -O 7.32284810 2.16478008 3.79847553 -0.10495053 0.09071121 -0.09270264 -O 3.43742555 4.68072240 3.79847553 -0.10495053 -0.09071121 -0.09270264 -O 1.89640504 7.93908807 1.89744328 -0.01588933 0.04414553 -0.05585670 -O 5.78182758 12.59741937 1.89744328 -0.01588933 -0.04414553 -0.05585670 -O 5.87444005 5.75191689 4.25201339 0.01588933 -0.04414553 -0.05585670 -O 1.98901751 1.09358559 4.25201339 0.01588933 0.04414553 -0.05585670 -Si 3.54450088 7.73000411 1.94804148 -0.01898570 0.00659790 -0.00430314 -Si 7.42992343 12.80650333 1.94804148 -0.01898570 -0.00659790 -0.00430314 -Si 4.22634421 5.96100085 4.30261160 0.01898570 -0.00659790 -0.00430314 -Si 0.34092166 0.88450163 4.30261160 0.01898570 0.00659790 -0.00430314 -Si 0.47228694 7.62812277 2.54698799 0.03398562 0.00350843 -0.00482812 -Si 4.35770949 12.90838467 2.54698799 0.03398562 -0.00350843 -0.00482812 -Si 7.29855815 6.06288219 0.19241787 -0.03398562 -0.00350843 -0.00482812 -Si 3.41313560 0.78262029 0.19241787 -0.03398562 0.00350843 -0.00482812 -24 -Lattice="6.43465088 0.0 0.02222072 0.0 7.08890869 0.0 -3.43772554 0.0 6.51789063" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-164.09230734 stress="-0.02454473294608694 -0.0 -0.0024251255882512504 -0.0 -0.027147783106635133 -0.0 -0.0024251255882512504 -0.0 -0.029049818562924823" free_energy=-164.09230734 dataset=MAD pbc="T T T" -B 4.78420189 1.15236690 0.55315629 0.00804672 0.01690748 -0.00213303 -B 3.06533912 2.39208744 3.81210160 0.00804672 -0.01690748 -0.00213303 -B -0.06841378 4.69682125 2.72800975 -0.00804672 0.01690748 0.00213303 -B -1.78727655 5.93654179 5.98695506 -0.00804672 -0.01690748 0.00213303 -Ba 3.20156790 6.10244451 2.20338844 0.10492108 0.02441229 -0.02421621 -Ba 1.48270513 4.53091852 5.46233375 0.10492108 -0.02441229 -0.02421621 -Ba 1.51422021 2.55799017 1.07777760 -0.10492108 0.02441229 0.02421621 -Ba -0.20464256 0.98646418 4.33672291 -0.10492108 -0.02441229 0.02421621 -Li 4.77086665 3.04049964 1.98594729 0.00210577 -0.00238426 0.00229201 -Li 3.05200388 0.50395470 5.24489261 0.00210577 0.00238426 0.00229201 -Li -0.05507854 6.58495399 1.29521874 -0.00210577 -0.00238426 -0.00229201 -Li -1.77394131 4.04840905 4.55416406 -0.00210577 0.00238426 -0.00229201 -O 5.40059774 1.14460178 1.80464006 0.01966144 0.00422787 0.05132076 -O 3.68173497 2.39985256 5.06358538 0.01966144 -0.00422787 0.05132076 -O -0.68480963 4.68905613 1.47652597 -0.01966144 0.00422787 -0.05132076 -O -2.40367240 5.94430691 4.73547129 -0.01966144 -0.00422787 -0.05132076 -O 3.18201638 3.52384866 3.02080430 0.06098455 0.04294787 -0.01741174 -O 1.46315361 0.02060569 6.27974962 0.06098455 -0.04294787 -0.01741174 -O 1.53377173 7.06830300 0.26036173 -0.06098455 0.04294787 0.01741174 -O -0.18509104 3.56506003 3.51930705 -0.06098455 -0.04294787 0.01741174 -O 4.06128479 2.26006049 0.16020155 0.00949333 0.04976966 0.02699024 -O 2.34242202 1.28439385 3.41914687 0.00949333 -0.04976966 0.02699024 -O 0.65450332 5.80451484 3.12096448 -0.00949333 0.04976966 -0.02699024 -O -1.06435945 4.82884820 6.37990980 -0.00949333 -0.04976966 -0.02699024 -22 -Lattice="8.03938019 0.0 0.0 0.0 8.03938019 0.0 0.0 0.0 5.87482383" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-101.15399196 stress="-0.017103134438647277 -0.0 0.0 -0.0 -0.017103134438647277 -0.0 0.0 -0.0 -0.018396637790958834" free_energy=-101.15399196 dataset=MAD pbc="T T T" -F 4.01969009 4.01969009 2.93741192 -0.00000000 0.00000000 -0.00000000 -F 0.00000000 0.00000000 2.93741192 0.00000000 0.00000000 -0.00000000 -F 7.14345976 4.91561052 4.57395454 -0.17116319 0.17116319 -0.21803643 -F 7.14345976 4.91561052 1.30086929 -0.17116319 0.17116319 0.21803643 -F 3.12376967 7.14345976 4.57395454 -0.17116319 -0.17116319 -0.21803643 -F 3.12376967 7.14345976 1.30086929 -0.17116319 -0.17116319 0.21803643 -F 0.89592043 3.12376967 4.57395454 0.17116319 -0.17116319 -0.21803643 -F 0.89592043 3.12376967 1.30086929 0.17116319 -0.17116319 0.21803643 -F 4.91561052 0.89592043 4.57395454 0.17116319 0.17116319 -0.21803643 -F 4.91561052 0.89592043 1.30086929 0.17116319 0.17116319 0.21803643 -F 2.73771019 1.28197982 0.00000000 -0.24324072 0.24324072 0.00000000 -F 6.75740037 2.73771019 0.00000000 -0.24324072 -0.24324072 0.00000000 -F 5.30167000 6.75740037 0.00000000 0.24324072 -0.24324072 0.00000000 -F 1.28197982 5.30167000 0.00000000 0.24324072 0.24324072 0.00000000 -Ge 4.01969009 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 -Ge 0.00000000 4.01969009 0.00000000 0.00000000 0.00000000 -0.00000000 -Rb 2.47691141 1.54277868 2.93741192 -0.00115363 0.00115363 -0.00000000 -Rb 6.49660151 2.47691141 2.93741192 -0.00115363 -0.00115363 -0.00000000 -Rb 5.56246878 6.49660151 2.93741192 0.00115363 -0.00115363 -0.00000000 -Rb 1.54277868 5.56246878 2.93741192 0.00115363 0.00115363 -0.00000000 -Rb 4.01969009 4.01969009 0.00000000 -0.00000000 0.00000000 -0.00000000 -Rb 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -20 -Lattice="5.93262686 0.0 0.0 0.0 3.29621079 0.0 0.0 0.0 12.80513963" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-179.4711918 stress="-0.05335447912560128 -0.0 -0.0 -0.0 -0.05733836467675412 -0.0 -0.0 -0.0 -0.053874111654993895" free_energy=-179.4711918 dataset=MAD pbc="T T T" -O 5.78185069 2.47215809 7.80186233 0.11528193 0.00000000 0.07214496 -O 2.81553726 2.47215809 11.40584711 0.11528193 0.00000000 -0.07214496 -O 0.15077617 0.82405270 5.00327730 -0.11528193 -0.00000000 -0.07214496 -O 3.11708960 0.82405270 1.39929252 -0.11528193 -0.00000000 0.07214496 -O 5.16872670 2.47215809 2.80819401 0.11148439 -0.00000000 0.00075742 -O 2.20241327 2.47215809 3.59437580 0.11148439 -0.00000000 -0.00075742 -O 0.76390016 0.82405270 9.99694562 -0.11148439 -0.00000000 -0.00075742 -O 3.73021359 0.82405270 9.21076383 -0.11148439 -0.00000000 0.00075742 -O 3.78920117 2.47215809 5.59194980 0.01501326 -0.00000000 -0.03677990 -O 0.82288774 2.47215809 0.81062002 0.01501326 0.00000000 0.03677990 -O 2.14342569 0.82405270 7.21318983 -0.01501326 -0.00000000 0.03677990 -O 5.10973912 0.82405270 11.99451961 -0.01501326 -0.00000000 -0.03677990 -Y 4.86582386 2.47215809 10.25883236 0.14784398 0.00000000 0.01923247 -Y 1.89951043 2.47215809 8.94887708 0.14784398 -0.00000000 -0.01923247 -Y 1.06680300 0.82405270 2.54630714 -0.14784398 -0.00000000 -0.01923247 -Y 4.03311643 0.82405270 3.85626255 -0.14784398 -0.00000000 0.01923247 -Y 4.39457027 2.47215809 0.64772148 0.00479640 -0.00000000 -0.03623631 -Y 1.42825684 2.47215809 5.75484833 0.00479640 0.00000000 0.03623631 -Y 1.53805659 0.82405270 12.15741815 -0.00479640 -0.00000000 0.03623631 -Y 4.50437002 0.82405270 7.05029130 -0.00479640 -0.00000000 -0.03623631 -27 -Lattice="4.22010455 0.0 0.0 -2.11005228 3.65471775 0.0 0.0 0.0 62.29884617" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-50.85506918 stress="-0.015834319787622758 -0.0 -0.0 -0.0 -0.015834319787622758 -0.0 -0.0 -0.0 -0.014597569441702343" free_energy=-50.85506918 dataset=MAD pbc="T T T" -Cd 0.00000000 0.00000000 1.73182133 -0.00000000 0.00000000 0.00105119 -Cd 0.00000000 0.00000000 8.65307175 -0.00000000 0.00000000 -0.00054733 -Cd 0.00000000 0.00000000 15.57480873 -0.00000000 -0.00000000 0.00013862 -Cd 0.00000000 0.00000000 22.49652452 0.00000000 -0.00000000 0.00079783 -Cd 0.00000000 0.00000000 29.41985822 0.00000000 -0.00000000 -0.00166506 -Cd 0.00000000 0.00000000 50.18628211 -0.00000000 0.00000000 0.00218593 -Cd 2.11005229 1.21823924 36.34159208 0.00000000 -0.00000000 -0.00049852 -Cd 2.11005229 1.21823924 43.26401809 -0.00000000 -0.00000000 0.00204124 -Cd 2.11005229 1.21823924 57.10920464 -0.00000000 -0.00000000 0.00106936 -I 0.00000000 0.00000000 38.04555711 0.00000000 0.00000000 0.25150763 -I 0.00000000 0.00000000 44.96875624 -0.00000000 0.00000000 0.24855815 -I 0.00000000 0.00000000 58.81409480 -0.00000000 0.00000000 0.24680224 -I 2.11005229 1.21823924 3.43657505 -0.00000000 -0.00000000 0.24722957 -I 2.11005229 1.21823924 10.35794260 -0.00000000 0.00000000 0.24695288 -I 2.11005229 1.21823924 17.27968331 0.00000000 0.00000000 0.24710774 -I 2.11005229 1.21823924 24.20143400 -0.00000000 0.00000000 0.24801285 -I 2.11005229 1.21823924 31.12405499 -0.00000000 0.00000000 0.25094018 -I 2.11005229 1.21823924 51.89090999 0.00000000 -0.00000000 0.24901074 -I -0.00000002 2.43647851 0.02664646 0.00000000 0.00000000 -0.24778704 -I -0.00000002 2.43647851 6.94792181 0.00000000 -0.00000000 -0.24733089 -I -0.00000002 2.43647851 13.86968869 -0.00000000 -0.00000000 -0.24736883 -I -0.00000002 2.43647851 20.79139763 -0.00000000 -0.00000000 -0.24723991 -I -0.00000002 2.43647851 27.71494563 0.00000000 -0.00000000 -0.24948090 -I -0.00000002 2.43647851 34.63671812 -0.00000000 -0.00000000 -0.25020128 -I -0.00000002 2.43647851 41.55961137 0.00000000 -0.00000000 -0.25154420 -I -0.00000002 2.43647851 48.48189408 0.00000000 -0.00000000 -0.25166421 -I -0.00000002 2.43647851 55.40396436 0.00000000 -0.00000000 -0.24807800 -10 -Lattice="-4.16252232 4.16252232 3.65646919 4.16252232 -4.16252232 3.65646919 4.16252232 4.16252232 -3.65646919" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-26.19200681 stress="-0.02138797391943569 -0.0 0.0 -0.0 -0.02138797391943569 -0.0 0.0 -0.0 -0.02110055155037749" free_energy=-26.19200681 dataset=MAD pbc="T T T" -Sb -1.28895014 2.87529372 1.95526703 -0.02631416 -0.02784060 -0.04165629 -Sb 5.44975092 -1.28895014 1.95526703 0.02784060 -0.02631416 -0.04165629 -Sb 1.28895018 5.44975088 1.95526706 0.02631416 0.02784060 -0.04165629 -Sb 2.87529368 1.28895018 1.95526706 -0.02784060 0.02631416 -0.04165629 -Tl 0.00000000 -0.00000000 0.27937721 -0.00000000 0.00000000 0.03332178 -Tl -0.00000000 0.00000000 3.93305476 -0.00000000 0.00000000 0.03433861 -Zn 1.17220737 5.33307592 -0.65068365 0.01608179 0.01689381 0.02474120 -Zn 2.99196872 1.17220737 -0.65068372 -0.01689381 0.01608179 0.02474120 -Zn 2.99031495 -1.17055360 3.00578547 -0.01608179 -0.01689381 0.02474120 -Zn 1.17055364 2.99031491 3.00578551 0.01689381 -0.01608179 0.02474120 -12 -Lattice="3.54807256 2.04848065 6.92908368 -3.54807256 2.04848065 6.92908368 0.0 -4.0969613 6.92908368" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-58.95784017 stress="-0.026047019709451502 -0.0 0.0 -0.0 -0.026047019709451502 -0.0 0.0 -0.0 -0.020601415693807135" free_energy=-58.95784017 dataset=MAD pbc="T T T" -Cs 0.00000000 -0.00000000 16.75675689 0.00000000 0.00000000 0.06396274 -Cs -0.00000000 -0.00000000 4.03049415 0.00000000 -0.00000000 -0.06396274 -Pt 1.77403628 -1.02424032 6.92908368 -0.00000000 0.00000000 -0.00000000 -Pt -0.00000000 2.04848065 6.92908368 0.00000000 0.00000000 -0.00000000 -Pt -1.77403628 -1.02424032 6.92908368 0.00000000 0.00000000 -0.00000000 -Pt 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -S -0.00000000 -1.99801215 8.07349876 0.00000000 0.00529439 0.45307064 -S -1.73032928 0.99900608 8.07349876 0.00458508 -0.00264720 0.45307064 -S -1.73032928 -0.99900608 12.71375228 0.00458508 0.00264720 -0.45307064 -S 1.73032928 -0.99900608 12.71375228 -0.00458508 0.00264720 -0.45307064 -S -0.00000000 1.99801215 12.71375228 0.00000000 -0.00529439 -0.45307064 -S 1.73032928 0.99900608 8.07349876 -0.00458508 -0.00264720 0.45307064 -26 -Lattice="0.02149636 -7.64460029 0.00895511 -4.91955829 0.00629643 -0.00828618 0.00351717 3.58336345 -7.8362033" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-178.30115562 stress="-0.015323651369810327 -3.708704722599832e-05 1.0978021880769664e-05 -3.708704722599832e-05 -0.013343631115603907 0.0002350276524519362 1.0978021880769664e-05 0.0002350276524519362 -0.014205493929024881" free_energy=-178.30115562 dataset=MAD pbc="T T T" -Al -0.55383276 -5.86416627 -2.96563038 0.00037113 0.01309218 -0.00143020 -Al -3.09113077 -3.76754387 -7.04387315 -0.00175562 0.02732427 0.01120520 -H -3.40895083 -2.66819793 -2.55731537 0.01661842 0.06446834 -0.07790936 -H -4.13784858 -2.10382876 -3.81201345 0.14098178 0.01960116 0.08737998 -H -0.92257286 -1.70052891 -5.36856060 0.00955664 -0.05551685 0.08031884 -H -1.69394631 -2.24634338 -4.12247394 0.14484758 -0.01405700 -0.08518221 -Li -3.09472290 -0.14774933 -2.47638609 0.00015827 -0.00032620 -0.00477191 -Li -0.60978685 -4.18101723 -5.44576002 0.00212194 0.00286178 0.00175710 -O -1.28405788 0.44710679 -2.06391107 -0.04503830 0.03664322 -0.06285537 -O -3.97267935 -0.11142805 -0.70720576 0.07980471 0.00751680 -0.00943523 -O -0.87881713 -1.97404998 -1.25421904 -0.00818765 -0.00106657 -0.03246100 -O -2.52783509 -3.85373081 -0.50202493 -0.04416970 -0.00874254 -0.07181664 -O -0.39426398 -4.41511057 -2.03025930 0.03660106 -0.03817322 -0.05521009 -O -3.91571518 1.26603337 -3.56365561 -0.02769826 -0.04056609 0.06916417 -O -3.30955983 -1.99567937 -3.26426368 -0.14926683 -0.09542528 0.01565110 -O -3.70594801 -4.76170733 -5.71453511 -0.04363204 0.04652141 -0.02101633 -O -1.37822607 -4.13248231 -7.25453288 -0.01945920 0.02051039 0.06904407 -O -3.32792277 -2.12357517 -6.56954195 -0.00045130 -0.06437820 0.01517405 -O -0.06566032 -0.19828960 -7.29206137 -0.04597105 0.01285343 0.07260681 -O -2.86441217 0.32777149 -5.78044050 0.04559615 -0.02698856 0.01557133 -O -1.52822706 -5.50061862 -4.38462086 0.06475453 0.03665892 0.00753981 -O -0.84803880 -2.35462534 -4.64360390 -0.14853233 0.10137458 -0.01545142 -Si -0.64979623 -0.41850570 -0.83415158 -0.00162053 -0.02030808 -0.01295541 -Si -0.95134812 -3.53778672 -0.81758222 -0.00772892 0.01175672 -0.04039617 -Si -3.42174799 -0.58680872 -7.00203255 -0.00193020 -0.02596970 0.03846880 -Si -3.03363326 1.67611121 -4.87013326 0.00402972 -0.00966490 0.00701010 -5 -Lattice="-1.82743429 1.82743429 6.33578892 1.82743429 -1.82743429 6.33578892 1.82743429 1.82743429 -6.33578892" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-26.50483735 stress="-0.036635307567209265 -0.0 -0.0 -0.0 -0.036635307567209265 -0.0 -0.0 -0.0 -0.035035381531139616" free_energy=-26.50483735 dataset=MAD pbc="T T T" -Co 1.82743429 0.00000000 3.16789446 -0.00000000 0.00000000 -0.00000000 -Co 0.00000000 1.82743429 3.16789446 -0.00000000 -0.00000000 -0.00000000 -S 0.00000000 0.00000000 8.31927683 0.00000000 0.00000000 -0.44595098 -S 0.00000000 -0.00000000 4.35230101 0.00000000 0.00000000 0.44595098 -Tl 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -40 -Lattice="-9.00960272 0.19079759 -0.15503962 -1.49707671 -1.52812706 -12.82710685 -1.00328575 -8.79724339 -0.22169107" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-239.51930426 stress="-0.028470950098637218 0.00017659970587931826 -5.6805547414963256e-05 0.00017659970587931826 -0.02887344636629465 0.00020752210192280944 -5.6805547414963256e-05 0.00020752210192280944 -0.028373924603456554" free_energy=-239.51930426 dataset=MAD pbc="T T T" -Br -0.38378097 -0.33615259 -2.08026712 0.04179873 0.07384295 0.36223854 -Br -11.12618421 -9.79842027 -11.12357042 -0.04179873 -0.07384295 -0.36223854 -Br -1.11774487 -5.14232907 -2.07738795 0.18065335 -0.11286521 -0.11339251 -Br -10.39222031 -4.99224379 -11.12644959 -0.18065335 0.11286521 0.11339251 -Br -3.00937417 -4.42252260 -6.31061570 -0.13703527 -0.16908535 0.00137857 -Br -8.50059101 -5.71205026 -6.89322184 0.13703527 0.16908535 -0.00137857 -Br -4.48256653 -4.43308049 -9.39731035 0.07575404 0.10252864 0.21361932 -Br -7.02739865 -5.70149237 -3.80652719 -0.07575404 -0.10252864 -0.21361932 -Br -5.51708277 -0.43669358 -1.99186281 -0.06461919 0.21132306 -0.09991413 -Br -5.99288240 -9.69787926 -11.21197460 0.06461919 -0.21132306 0.09991413 -Br -5.97233280 -2.81947724 -6.44283193 0.19457017 -0.16279114 0.02951914 -Br -5.53763238 -7.31509562 -6.76100561 -0.19457017 0.16279114 -0.02951914 -Re -0.60339941 -0.64967725 -4.54322739 -0.01753236 0.09213750 0.50268676 -Re -10.90656577 -9.48489561 -8.66061015 0.01753236 -0.09213750 -0.50268676 -Re -1.65319846 -2.31551638 -6.28779125 -0.29492426 -0.50344195 0.05927609 -Re -9.85676672 -7.81905648 -6.91604629 0.29492426 0.50344195 -0.05927609 -Re -3.33636524 -4.61733746 -1.00942480 0.47966431 -0.08480574 -0.25382123 -Re -8.17359994 -5.51723540 -12.19441274 -0.47966431 0.08480574 0.25382123 -Re -5.06168315 -2.63923550 -0.89285898 -0.04276866 0.56541155 -0.24756657 -Re -6.44828203 -7.49533736 -12.31097856 0.04276866 -0.56541155 0.24756657 -Re -5.90215413 -4.94633294 -1.72447027 -0.21174222 -0.19177278 -0.37950080 -Re -5.60781105 -5.18823992 -11.47936727 0.21174222 0.19177278 0.37950080 -Re -8.10443754 -1.52841550 -6.58498312 0.41684353 -0.25763321 -0.03148389 -Re -3.40552764 -8.60615736 -6.61885442 -0.41684353 0.25763321 0.03148389 -Se -2.46467521 -7.22522345 -8.51000473 -0.11188582 0.37277045 -0.27633173 -Se -9.04528997 -2.90934941 -4.69383281 0.11188582 -0.37277045 0.27633173 -Se -2.41962733 -7.02889343 -4.98914938 -0.06027463 0.34629433 0.33339730 -Se -9.09033784 -3.10567942 -8.21468803 0.06027463 -0.34629433 -0.33339730 -Se -3.34099726 -1.42598925 -8.01210290 -0.40087752 -0.11110218 -0.27400155 -Se -8.16896792 -8.70858361 -5.19173464 0.40087752 0.11110218 0.27400155 -Se -2.68255934 -2.30173366 -0.23113966 0.41413826 0.35178207 -0.01311261 -Se -8.82740584 -7.83283920 -12.97269788 -0.41413826 -0.35178207 0.01311261 -Se -3.03860871 -1.26896234 -4.43818761 -0.35927220 -0.01818975 0.29831373 -Se -8.47135646 -8.86561050 -8.76564980 0.35927220 0.01818975 -0.29831373 -Se -4.29018161 -6.86914764 -1.74725632 0.16928388 -0.40332870 -0.25266337 -Se -7.21978357 -3.26542522 -11.45658122 -0.16928388 0.40332870 0.25266337 -Se -4.23447318 -3.63814910 -3.10635238 0.07203759 0.05711747 -0.44662700 -Se -7.27549200 -6.49642376 -10.09748516 -0.07203759 -0.05711747 0.44662700 -Se -7.58993214 -3.13815402 -1.49570255 -0.35844979 0.26525412 -0.20064905 -Se -3.92003304 -6.99641884 -11.70813499 0.35844979 -0.26525412 0.20064905 -3 -Lattice="0.0 2.81202095 2.81202095 2.81202095 0.0 2.81202095 2.81202095 2.81202095 0.0" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-20.83543565 stress="-0.037298138915646824 -0.0 0.0 -0.0 -0.037298138915646824 0.0 0.0 0.0 -0.037298138915646824" free_energy=-20.83543565 dataset=MAD pbc="T T T" -Ru 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 -Si 4.21803142 4.21803142 4.21803142 0.00000000 0.00000000 0.00000000 -Si 1.40601047 1.40601047 1.40601047 -0.00000000 -0.00000000 -0.00000000 -40 -Lattice="6.50846978 0.0 0.0 0.0 8.23153764 -3.23524451 0.0 0.01489629 10.84963842" Properties=species:S:1:pos:R:3:forces:R:3 energy=-280.54242503 dataset=MPtrj pbc="T T T" -O 1.62711347 7.84668599 3.25547966 0.00000000 -0.22741619 -0.04847102 -O 4.88135045 0.39975025 4.35891888 0.00000000 0.22741619 0.04847102 -O 1.62711347 6.51459870 -0.58397710 0.00000000 0.04901652 -0.11598284 -O 4.88135045 1.73183753 8.19836554 0.00000000 -0.04901652 0.11598284 -O 3.46047886 2.27025643 5.93272614 0.13108123 0.07428773 -0.07699446 -O 0.20624189 5.97617001 1.68167234 0.13108123 -0.07428773 0.07699446 -O 3.04798506 5.97617001 1.68167234 -0.13108123 -0.07428773 0.07699446 -O 6.30222204 2.27025643 5.93272614 -0.13108123 0.07428773 -0.07699446 -O 0.39708962 6.44916958 5.00576669 -0.04831570 -0.12329014 -0.08942878 -O 3.65132659 1.79726667 2.60863184 -0.04831570 0.12329014 0.08942878 -O 6.11138433 1.79726667 2.60863184 0.04831570 0.12329014 0.08942878 -O 2.85714736 6.44916958 5.00576669 0.04831570 -0.12329014 -0.08942878 -O 4.88135045 5.04138195 -1.43511008 0.00000000 -0.09778079 0.03738430 -O 1.62711347 3.20505438 9.04950847 0.00000000 0.09778079 -0.03738430 -O 4.88135045 7.91795015 -1.28078131 0.00000000 0.03553133 0.07032454 -O 1.62711347 0.32848608 8.89516976 0.00000000 -0.03553133 -0.07032454 -O 2.85323609 6.46879246 8.04851398 -0.05884876 -0.00980065 0.09959591 -O 6.10747306 1.77763397 -0.43412559 -0.05884876 0.00980065 -0.09959591 -O 3.65523785 1.77763397 -0.43412559 0.05884876 0.00980065 -0.09959591 -O 0.40100088 6.46879246 8.04851398 0.05884876 -0.00980065 0.09959591 -O 1.62711347 0.55363801 3.99141995 0.00000000 0.02469817 -0.14041251 -O 1.62711347 2.84872477 1.07459983 0.00000000 0.15496762 0.06475100 -O 4.88135045 7.91473087 6.48810894 0.00000000 -0.14735943 -0.01353785 -O 1.62711347 0.33170528 1.12627954 0.00000000 0.14735943 0.01353785 -O 4.88135045 4.88195551 3.84528598 0.00000000 0.02728137 0.07758450 -O 1.62711347 3.36448064 3.76910239 0.00000000 -0.02728137 -0.07758450 -O 4.88135045 7.69279822 3.62296850 0.00000000 -0.02469817 0.14041251 -O 4.88135045 5.39771146 6.53978862 0.00000000 -0.15496762 -0.06475100 -P 4.88135045 1.22128047 9.65672636 0.00000000 0.29665731 -0.01774278 -P 1.62711347 7.02514589 -2.04232785 0.00000000 -0.29665731 0.01774278 -P 4.88135045 0.89647079 2.88832686 0.00000000 0.00057814 0.13212174 -P 1.62711347 7.34996554 4.72607165 0.00000000 -0.00057814 -0.13212174 -K 1.62711347 4.21596630 6.43479032 0.00000000 0.02399441 0.05910744 -K 4.88135045 4.03046994 1.17960811 0.00000000 -0.02399441 -0.05910744 -Mo 1.62711347 6.91937530 1.41173174 0.00000000 0.31792563 -0.23091925 -Mo 4.88135045 1.32706093 6.20265671 0.00000000 -0.31792563 0.23091925 -Mo 1.62711347 1.98858204 2.75115718 0.00000000 -0.10043787 0.11806113 -Mo 4.88135045 6.25785418 4.86323127 0.00000000 0.10043787 -0.11806113 -Mo 1.62711347 1.90425862 -0.68102315 0.00000000 -0.03800293 0.04084552 -Mo 4.88135045 6.34217762 8.29542157 0.00000000 0.03800293 -0.04084552 -8 -Lattice="5.23875017 0.0 0.0 0.0 5.42726535 -1.20695376 0.0 -0.02048965 5.55981356" Properties=species:S:1:pos:R:3:forces:R:3 energy=-27.25804153 dataset=MPtrj pbc="T T T" -Na 1.30968754 3.71120221 -0.64941215 0.00000000 -0.00910235 -0.00395976 -Na 3.92906263 1.69557349 5.00227195 0.00000000 0.00910235 0.00395976 -Na 1.30968754 0.15784496 3.76428519 0.00000000 -0.00581169 -0.00804716 -Na 3.92906263 5.24893074 0.58857461 0.00000000 0.00581169 0.00804716 -P 3.92906263 4.12114825 3.31783331 0.00000000 -0.00067473 -0.00054321 -P 1.30968754 1.28562745 1.03502649 0.00000000 0.00067473 0.00054321 -Cu 2.61937509 2.70338785 2.17642990 0.00000000 0.00000000 0.00000000 -Cu 0.00000000 2.70338785 2.17642990 0.00000000 0.00000000 0.00000000 -4 -Lattice="3.761904 0.0 0.0 0.0 3.761904 0.0 0.0 0.0 3.761904" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.70398031 dataset=MPtrj pbc="T T T" -Al 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 1.88095200 1.88095200 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 1.88095200 0.00000000 1.88095200 0.00000000 0.00000000 0.00000000 -Cu 0.00000000 1.88095200 1.88095200 0.00000000 0.00000000 0.00000000 -5 -Lattice="5.914847 0.0 0.0 0.0 5.914847 0.0 0.0 0.0 5.914847" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.85970542 dataset=MPtrj pbc="T T T" -Yb 0.00000000 2.95742350 2.95742350 -0.00000000 -0.00000000 -0.00000000 -Yb 2.95742350 0.00000000 2.95742350 0.00000000 -0.00000000 -0.00000000 -Yb 2.95742350 2.95742350 0.00000000 -0.00000000 -0.00000000 -0.00000000 -Sn 2.95742350 2.95742350 2.95742350 -0.00000000 0.00000000 -0.00000000 -C 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -12 -Lattice="6.14606121 0.0 -3.17540098 -1.64059079 5.92305076 -3.17540098 0.01108833 0.01457712 7.55708323" Properties=species:S:1:pos:R:3:forces:R:3 energy=-56.20094242 dataset=MPtrj pbc="T T T" -Mg 2.25273521 2.96152538 -3.17540098 0.00000000 0.00000000 0.00000000 -Mg 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ru 3.38464698 4.44957663 -0.98455986 0.00000000 0.00000000 0.00000000 -Ru 1.13191177 1.48805125 2.19084112 0.00000000 0.00000000 0.00000000 -Sn 2.02024933 4.19341239 1.57639125 -0.04854974 -0.13944269 -0.16449349 -Sn -0.74059114 3.06630742 3.76834289 -0.06390370 -0.08401006 -0.19421142 -Sn 4.01008664 1.23188701 2.55984059 -0.10606948 -0.13944269 -0.13477555 -Sn 0.50647211 4.70574087 -1.35355932 0.10606948 0.13944269 0.13477555 -Sn 5.25714989 2.87132046 -2.56206162 0.06390370 0.08401006 0.19421142 -Sn 2.49630942 1.74421549 -0.37010998 0.04854974 0.13944269 0.16449349 -Sn 3.26731258 5.83284584 -3.54551096 0.12142343 0.08401006 0.16449349 -Sn 1.24924617 0.10478204 4.75179223 -0.12142343 -0.08401006 -0.16449349 -16 -Lattice="5.63846698 0.0 0.0 0.0 5.8528962 0.0 0.0 0.0 11.44945106" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.42771032 dataset=MPtrj pbc="T T T" -Al 2.81923349 5.45636067 2.86236276 0.00000000 0.06887911 0.00000000 -Al 0.00000000 0.39653553 8.58708829 0.00000000 -0.06887911 0.00000000 -Al 2.81923349 0.39653553 8.58708829 0.00000000 -0.06887911 0.00000000 -Al 0.00000000 5.45636067 2.86236276 0.00000000 0.06887911 0.00000000 -Al 1.40961674 1.96054704 6.87820471 0.00000000 0.14589272 -0.16441664 -Al 4.22885023 3.89234916 4.57124635 0.00000000 -0.14589272 0.16441664 -Al 4.22885023 1.96054704 10.29597188 0.00000000 0.14589272 0.16441664 -Al 1.40961674 3.89234916 1.15347918 0.00000000 -0.14589272 -0.16441664 -Dy 1.40961674 3.50481661 9.54140760 0.00000000 0.04255010 0.00413909 -Dy 4.22885023 2.34807959 1.90804346 0.00000000 -0.04255010 -0.00413909 -Dy 4.22885023 3.50481661 7.63276899 0.00000000 0.04255010 -0.00413909 -Dy 1.40961674 2.34807959 3.81668207 0.00000000 -0.04255010 0.00413909 -Dy 1.40961674 4.90462927 5.89494555 0.00000000 -0.04555401 0.04573667 -Dy 4.22885023 0.94826693 5.55450551 0.00000000 0.04555401 -0.04573667 -Dy 4.22885023 4.90462927 11.27923104 0.00000000 -0.04555401 -0.04573667 -Dy 1.40961674 0.94826693 0.17022002 0.00000000 0.04555401 0.04573667 -10 -Lattice="-4.38328642 -4.38328642 0.0 -4.38328642 0.0 -4.38328642 -0.0 -4.38328642 -4.38328642" Properties=species:S:1:pos:R:3:forces:R:3 energy=-75.08111102 dataset=MPtrj pbc="T T T" -K -6.57492963 -6.57492963 -6.57492963 -0.00000000 -0.00000000 0.00000000 -K -2.19164321 -2.19164321 -2.19164321 -0.00000000 -0.00000000 0.00000000 -Ta -4.38328642 -4.38328642 -4.38328642 -0.00000000 -0.00000000 0.00000000 -Nb 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -O -6.48543511 -4.38328642 -4.38328642 -1.17087567 -0.00000000 0.00000000 -O -2.28113773 -4.38328642 -4.38328642 1.17087567 -0.00000000 0.00000000 -O -4.38328642 -6.48543511 -4.38328642 -0.00000000 -1.17087567 0.00000000 -O -4.38328642 -2.28113773 -4.38328642 -0.00000000 1.17087567 0.00000000 -O -4.38328642 -4.38328642 -6.48543511 -0.00000000 -0.00000000 -1.17087567 -O -4.38328642 -4.38328642 -2.28113773 -0.00000000 -0.00000000 1.17087567 -15 -Lattice="5.58343 0.0 0.0 -0.144639 5.672179 0.0 -2.711399 -2.774634 4.199961" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.38529423 dataset=MPtrj pbc="T T T" -Li -0.07231950 2.83608950 0.00000000 0.00000000 0.00000000 0.00000000 -Li 2.79171500 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 -Li 1.43601550 -1.38731700 2.09998050 0.00000000 0.00000000 0.00000000 -Ni 2.71939550 2.83608950 0.00000000 -0.00000000 0.00000000 0.00000000 -Ni 1.36369600 1.44877250 2.09998050 -0.00000000 0.00000000 -0.00000000 -Ni 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -Ni -1.42801900 1.44877250 2.09998050 -0.00000000 0.00000000 0.00000000 -O 4.09928530 1.48043046 0.20062374 0.33412418 -0.32504669 -0.00294009 -O 2.74547434 2.70639900 2.13192540 -0.03063355 0.05984097 0.28231767 -O 1.41036084 1.48543876 0.23568921 -0.45269523 -0.46545150 -0.01944936 -O -0.01552193 2.71168463 2.09736812 -0.04146283 0.07916243 -0.02063362 -O 2.74291393 0.18586037 2.10259288 0.04146283 -0.07916243 0.02063362 -O 1.31703116 1.41210624 3.96427179 0.45269523 0.46545150 0.01944936 -O -0.01808234 0.19114600 2.06803560 0.03063355 -0.05984097 -0.28231767 -O -1.37189330 1.41711454 3.99933726 -0.33412418 0.32504669 0.00294009 -18 -Lattice="7.046725 3.635917 -2.822922 -7.046725 3.635917 2.822922 -0.001783 0.0 6.842178" Properties=species:S:1:pos:R:3:forces:R:3 energy=-122.93044454 dataset=MPtrj pbc="T T T" -Na 0.52072317 3.63591700 5.20533559 0.02450078 0.00000000 -0.17281496 -Na -0.52250617 3.63591700 1.63684241 -0.02450078 0.00000000 0.17281496 -Np 3.34239019 3.63591700 2.98076417 0.16695255 0.00000000 0.05332341 -Np -3.34417319 3.63591700 3.86141383 -0.16695255 0.00000000 -0.05332341 -Se -4.18291061 3.63591700 7.14835474 0.03579519 0.00000000 -0.00627734 -Se 4.18112761 3.63591700 -0.30617674 -0.03579519 0.00000000 0.00627734 -O -3.64321238 2.37709345 6.07993756 -0.05131982 0.04931835 0.04835371 -O -3.64321238 4.89474055 6.07993756 -0.05131982 -0.04931835 0.04835371 -O 3.64142938 4.89474055 0.76224044 0.05131982 -0.04931835 -0.04835371 -O 3.64142938 2.37709345 0.76224044 0.05131982 0.04931835 -0.04835371 -O 5.12064632 3.63591700 3.18392528 -0.14662280 0.00000000 -0.06511350 -O -5.12242932 3.63591700 3.65825272 0.14662280 0.00000000 0.06511350 -O 2.96658451 3.63591700 5.30911424 0.13226861 0.00000000 -0.00311533 -O -2.96836751 3.63591700 1.53306376 -0.13226861 0.00000000 0.00311533 -O 1.51489978 3.63591700 2.87388232 0.00039810 0.00000000 0.08077896 -O -1.51668278 3.63591700 3.96829568 -0.00039810 0.00000000 -0.08077896 -O 0.00000000 2.13362881 0.00000000 -0.00000000 0.23081043 -0.00000000 -O 0.00000000 5.13820519 0.00000000 -0.00000000 -0.23081043 -0.00000000 -36 -Lattice="0.79808787 -4.19742958 5.45148486 4.3419193 -1.44708749 -5.51173035 5.85220742 4.19507604 5.43643556" Properties=species:S:1:pos:R:3:forces:R:3 energy=-167.57472941 dataset=MPtrj pbc="T T T" -Na 6.78492617 -2.83825084 2.67048579 -0.00216227 -0.00332217 -0.00284414 -Na 9.31299216 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-0.01053811 -O -3.42376280 11.42554513 0.55666367 -0.03194781 -0.01604879 0.00102784 -O 4.97683443 3.83830616 3.20560865 -0.01855340 -0.02789762 -0.00356720 -O 2.19815442 11.64364024 0.57881445 -0.00640585 0.01766060 0.00629414 -O -0.71632553 3.70028553 8.62580921 -0.03946146 -0.03545627 0.00955910 -O -3.49872566 11.63499945 5.90965132 -0.04226349 0.03690621 0.00165417 -O 4.96345332 3.82541199 8.56246092 -0.01553573 0.02602828 0.00304297 -O 2.19300845 11.56622717 5.87030725 -0.03159687 0.01367726 -0.00755354 -O 3.44643398 3.83808228 0.51405214 0.01965647 -0.00364359 0.00464981 -O 0.73954298 11.53769904 -2.08181692 0.03064445 -0.00436887 -0.00609236 -O 9.02687499 3.81862053 0.48714007 0.01751606 -0.01947448 0.01307094 -O 6.21785073 11.66957880 -2.12730068 -0.01858126 0.03409046 0.01985655 -O 3.43008117 3.83260101 5.88092442 0.02684155 0.01317455 0.02371840 -O 0.66716070 11.65643553 3.21341715 0.03165854 0.01171615 0.01865779 -O 9.02296266 3.85801647 5.86880557 0.02433465 -0.01554302 0.00156465 -O 6.19060344 11.54632066 3.16378286 0.02953149 0.00017409 0.00421365 -22 -Lattice="5.12051669 -5.78e-06 0.06459199 -7.31e-06 6.4215465 2.016e-05 0.18077933 2.705e-05 8.76563873" Properties=species:S:1:pos:R:3:forces:R:3 energy=-155.43141286 dataset=MPtrj pbc="T T T" -Li 1.16955830 6.26693921 1.81867191 -0.00082535 0.06283782 -0.08957287 -Li 4.13171384 3.05616485 7.01160027 0.00129921 0.06211018 0.08971825 -C 3.70468099 4.80835054 0.63770105 0.36860449 -0.18211623 -1.15819808 -C 1.59659202 1.59760857 8.19253250 -0.36769462 -0.18235924 1.15938485 -O 4.12940912 2.86103529 2.91681079 0.00288803 0.91904440 -0.50756443 -O 4.91185077 4.86248882 1.18004725 0.00499267 0.01879444 0.24309154 -O 2.51244198 1.71653408 7.25969856 0.89866121 0.07743571 -0.22425334 -O 2.78881200 4.92727904 1.57054671 -0.89816016 0.07723191 0.22374648 -O 1.06629443 3.64471132 5.87504376 -0.05284069 -0.83925578 0.45355783 -O 0.74811825 4.91897886 3.66920957 0.09346742 0.02561386 0.18323318 -O 1.17188772 6.07183197 5.91342463 -0.00183176 0.91969766 0.50660994 -O 0.38946412 1.65175202 7.65018314 -0.00434606 0.01896166 -0.24417287 -O 4.23500613 0.43394577 2.95518078 0.05377882 -0.83810417 -0.45393546 -O 2.30620895 1.58399766 4.18611645 -0.58690657 -0.02437318 -0.03303507 -O 3.66695373 4.62142327 8.19156288 0.09566627 -0.04378376 0.64130913 -O 1.63433091 1.41062698 0.63867910 -0.09545598 -0.04369480 -0.64293577 -O 2.99507654 4.79477352 4.64414731 0.58758335 -0.02443714 0.03387612 -O 4.55319047 1.70820163 5.16103327 -0.09213249 0.02560070 -0.18335636 -P 3.79969768 1.64917363 3.78744792 0.12298382 0.01633282 1.24385635 -P 1.50157155 4.85996336 5.04285373 -0.12271301 0.01672005 -1.24285890 -Mn 4.09052044 4.82702821 3.02169039 0.04465471 -0.03394764 0.51425485 -Mn 1.21079385 1.61630359 5.80858612 -0.05167332 -0.02830928 -0.51275535 -11 -Lattice="4.90916881 0.00629015 -2.05397233 -0.85097485 4.8339821 -2.05328789 -0.01983251 -0.0226823 6.85928057" Properties=species:S:1:pos:R:3:forces:R:3 energy=-50.51908485 dataset=MPtrj pbc="T T T" -Tb 4.03724923 4.81642240 2.74962423 0.01072543 0.01100782 0.02447607 -Cd 2.74151401 3.26975836 -0.35068797 -0.02466097 -0.02407838 -0.05202218 -Cd 1.29802245 1.54879544 3.10349585 0.01786026 0.02150398 0.05106351 -F -0.45554249 3.15324781 3.12070133 0.01278231 -0.03080711 0.00424465 -F 4.05815104 4.71984602 -1.70936485 -0.02113746 -0.00343728 0.02007082 -F 1.37311495 1.75981513 0.88740800 0.02548213 0.00949833 -0.01134471 -F 3.10031233 0.00266961 3.20533117 -0.01831918 0.02671468 -0.01291538 -F 2.80105447 3.09228925 3.32836042 -0.04615779 -0.06408060 -0.02644620 -F 3.45961088 1.52252305 -1.40253472 -0.02018942 0.05089231 0.04715592 -F 1.06896991 3.87896608 -1.57850279 0.06085138 -0.00543536 0.04416604 -F 0.74771192 1.14120655 5.15829150 0.00276330 0.00822161 -0.08844852 -116 -Lattice="8.27836413 -0.04984172 0.0 -1.00198429 8.63655302 0.0 0.0 0.0 19.93660919" Properties=species:S:1:pos:R:3:forces:R:3 energy=-625.92775838 dataset=MPtrj pbc="T T T" -Np 2.03798895 6.93378648 12.80291242 -1.47114613 -0.30323267 2.31700924 -Np 5.57821708 6.00335207 7.19284111 1.84924612 -0.68805037 0.05485724 -Np 2.53898109 2.61550997 17.10200136 -1.47114613 -0.30323267 -2.31700924 -Np 1.69816276 2.58335923 12.74376808 -1.84924612 0.68805037 -0.05485724 -Np 1.19717061 6.90163574 17.16114570 -1.84924612 0.68805037 0.05485724 -Np 6.07920923 1.68507556 2.77546349 1.84924612 -0.68805037 -0.05485724 -Np 4.73739875 5.97120133 2.83460783 1.47114613 0.30323267 2.31700924 -Np 5.23839089 1.65292482 7.13369677 1.47114613 0.30323267 -2.31700924 -H 7.02175388 3.08742338 14.20565623 0.39496231 -0.54757586 -1.01449253 -H -0.62056032 5.31494429 1.69034415 -1.24387081 2.33327397 2.35196623 -H 3.26257004 6.35660155 9.45235073 0.81335708 -0.17040768 0.68815955 -H -0.38142397 3.32160873 18.24626504 1.24387081 -2.33327397 -2.35196623 -H 0.25462596 5.49928792 5.73095296 -0.39496231 0.54757586 1.01449253 -H 6.99840680 5.23917132 14.87896298 0.29884466 0.49606342 0.88572158 -H 0.27797304 3.34753998 5.05764621 -0.29884466 -0.49606342 -0.88572158 -H -0.08502494 5.25232448 8.32562529 -3.13060679 2.00118202 2.34956200 -H 2.22888021 0.19932467 8.09391105 -1.66632822 -0.90079451 0.52699954 -H -0.07407611 6.46668609 2.85280138 -4.15060035 -0.71666255 -1.06883508 -H 6.52076174 7.40569989 15.69925755 0.39496231 -0.54757586 1.01449253 -H 7.35045595 2.12002521 17.08380781 4.15060035 0.71666255 1.06883508 -H 2.50482192 2.85450349 2.82684930 0.43537837 0.66130869 0.02544726 -H 7.27762825 1.50856497 10.71602234 2.15873659 -0.54293421 0.90961413 -H 4.38360541 8.54990181 14.22503781 -1.79871734 -1.49508853 -4.03884119 -H 2.00382978 7.17278000 7.14145530 0.43537837 0.66130869 -0.02544726 -H -0.00124841 7.07814633 9.22058685 -2.15873659 0.54293421 -0.90961413 -H 0.42691604 2.14840958 7.11550321 -4.15060035 -0.71666255 1.06883508 -H 1.26269359 4.92931389 -0.03897408 -2.58736024 -2.11616560 2.92457911 -H 4.88459756 4.23162530 15.67987598 -1.79871734 -1.49508853 4.03884119 -H 5.51269410 7.97567392 9.92933052 2.58736024 2.11616560 2.92457911 -H 0.49974374 2.75986982 0.74771774 -2.15873659 0.54293421 0.90961413 -H 0.41596720 0.93404797 1.64267931 -3.13060679 2.00118202 -2.34956200 -H 5.41480051 0.39417409 19.33888592 1.88898695 1.52493213 1.18594531 -H 2.36257147 3.87426070 9.37058133 -1.88898695 -1.52493213 1.18594531 -H 6.77663610 5.82684148 19.18889145 2.15873659 -0.54293421 -0.90961413 -H 5.27255006 1.41393130 12.79515389 -0.43537837 -0.66130869 0.02544726 -H 7.36140478 3.33438682 11.61098390 3.13060679 -2.00118202 -2.34956200 -H 0.75561810 1.18101141 4.23735164 -0.39496231 0.54757586 -1.01449253 -H 6.84946380 6.43830172 12.82110598 4.15060035 0.71666255 -1.06883508 -H 4.91380837 4.71245060 10.56602786 1.88898695 1.52493213 -1.18594531 -H 3.76356218 2.03832504 0.51595386 0.81335708 -0.17040768 -0.68815955 -H 1.86157933 8.19253721 0.59772327 -1.88898695 -1.52493213 -1.18594531 -H 1.72788806 4.51760118 1.87439354 -1.66632822 -0.90079451 -0.52699954 -H 2.89277443 0.03680949 5.71157138 1.79871734 1.49508853 4.03884119 -H 5.04749963 8.38738663 11.84269814 1.66632822 0.90079451 -0.52699954 -H 4.77155792 5.73220781 17.10975989 -0.43537837 -0.66130869 -0.02544726 -H -0.11956818 0.99666778 8.27796044 -1.24387081 2.33327397 -2.35196623 -H -0.88241611 7.63988524 11.65864875 1.24387081 -2.33327397 2.35196623 -H 2.39178228 4.35508600 4.25673321 1.79871734 1.49508853 -4.03884119 -H 4.01380980 2.23010975 10.48425846 -0.81335708 0.17040768 -0.68815955 -H 6.01368625 3.65739741 0.03897408 2.58736024 2.11616560 -2.92457911 -H -0.22301910 7.66581649 4.91065838 -0.29884466 -0.49606342 0.88572158 -H 1.76368574 0.61103738 10.00727867 -2.58736024 -2.11616560 -2.92457911 -H 3.51281766 6.54838626 19.42065533 -0.81335708 0.17040768 0.68815955 -H 6.86041264 7.65266333 18.29392988 3.13060679 -2.00118202 2.34956200 -H 5.54849178 4.06911012 18.06221565 1.66632822 0.90079451 0.52699954 -H 7.49939894 0.92089481 15.02595081 0.29884466 0.49606342 -0.88572158 -S 5.06080921 4.27193228 13.05305088 -4.64981640 0.84993452 -2.30219558 -S 2.21557063 4.31477902 6.88355831 4.64981640 -0.84993452 2.30219558 -S 4.55981707 8.59020879 16.85186291 -4.64981640 0.84993452 2.30219558 -S 2.71656277 -0.00349749 3.08474628 4.64981640 -0.84993452 -2.30219558 -O -0.59743940 6.32621275 16.39746731 -3.10846858 0.97660270 -2.82465312 -O 0.53540852 4.21907643 0.96557524 5.23704791 1.90857202 -1.30249673 -O 1.56848885 7.15603789 19.19297865 4.44769649 1.19470270 3.75197384 -O 5.21499650 7.92659376 7.38502982 -0.44078933 -0.00141810 -0.02519270 -O 2.23476203 2.64328045 15.14862356 0.58696774 0.00759336 2.97463020 -O 5.70789099 1.43067341 0.74363054 -4.44769649 -1.19470270 -3.75197384 -O 7.17962260 6.14828765 2.49615538 5.45311033 -2.52371134 -1.79151579 -O 1.03640066 -0.09920008 9.00272936 5.23704791 1.90857202 1.30249673 -O 4.89517110 1.66691966 8.98003970 -0.11276822 0.28557090 -0.38260318 -O 6.48200442 0.14357226 18.11808859 -2.00853091 -0.31976536 -1.31843165 -O 7.24196347 0.04935836 10.93387983 -5.23704791 -1.90857202 -1.30249673 -O 7.16330078 5.89987647 8.98289502 7.33055356 -0.49769610 -1.87453957 -O 5.71598865 3.60831725 2.58327477 -0.44078933 -0.00141810 0.02519270 -O 0.11307906 2.68683483 10.95371417 -7.33055356 0.49769610 1.87453957 -O 1.29536756 4.12486253 8.14978400 2.00853091 0.31976536 -1.31843165 -O -0.40423491 6.75670016 12.46445997 -5.45311033 2.52371134 -1.79151579 -O 3.44830908 0.34982944 6.81729640 -3.25715575 -2.33677808 -2.46495270 -O 0.09675724 2.43842365 17.44045381 -5.45311033 2.52371134 1.79151579 -O 4.16091255 2.95184832 12.85613061 2.79312358 2.70649338 0.66722909 -O 1.83452315 0.18655493 4.38582934 -1.37437296 0.49930233 -0.26824023 -O -0.38791309 7.00511134 18.95119962 -7.33055356 0.49769610 -1.87453957 -O 3.65992040 7.27012483 17.04878317 2.79312358 2.70649338 -0.66722909 -O 1.23482363 4.54908339 12.85176270 1.25134383 -0.95453532 0.14872915 -O 3.16088223 3.01106533 6.69590817 -3.36389916 3.98406192 0.16079515 -O 1.56039119 4.97839405 17.35333442 0.44078933 0.00141810 -0.02519270 -O 2.88220088 2.60151513 18.94834430 0.11276822 -0.28557090 -0.38260318 -O 1.73581578 0.23080688 17.05315109 1.25134383 -0.95453532 -0.14872915 -O 1.73376989 6.96155696 14.75629023 0.58696774 0.00759336 -2.97463020 -O 6.74097132 4.36763487 18.97103395 -5.23704791 -1.90857202 1.30249673 -O 4.61648976 1.25736946 16.66421276 3.36389916 -3.98406192 0.16079515 -O 4.83005505 -0.39967116 13.11931279 3.25715575 2.33677808 2.46495270 -O -0.09644725 2.00793624 13.50744647 -3.10846858 0.97660270 2.82465312 -O 5.20689884 5.74894992 9.22467406 -4.44769649 -1.19470270 3.75197384 -O 3.61645944 1.31658647 2.88782602 -2.79312358 -2.70649338 0.66722909 -O -0.90553704 6.62861678 6.42916272 3.10846858 -0.97660270 -2.82465312 -O 6.04155621 4.03762791 7.08484649 -1.25134383 0.95453532 -0.14872915 -O 1.33353100 4.50483144 5.58247526 -1.37437296 0.49930233 0.26824023 -O 5.54260995 1.62515434 5.18031896 -0.58696774 -0.00759336 2.97463020 -O 7.66429293 1.58159996 0.98540957 7.33055356 -0.49769610 1.87453957 -O 4.39417896 5.98519617 0.98826489 -0.11276822 0.28557090 0.38260318 -O -0.40454489 2.31034027 3.53914188 3.10846858 -0.97660270 2.82465312 -O 2.65989008 7.32934184 3.27239643 -3.36389916 3.98406192 -0.16079515 -O 2.94731694 4.66810595 3.15100820 -3.25715575 -2.33677808 2.46495270 -O 2.06948100 2.83776138 10.71193513 4.44769649 1.19470270 -3.75197384 -O 7.68061475 1.83001114 7.47214922 5.45311033 -2.52371134 1.79151579 -O 5.54056406 8.35590442 2.88345810 -1.25134383 0.95453532 0.14872915 -O 0.79437542 8.44313904 1.81852060 2.00853091 0.31976536 1.31843165 -O 5.04161781 5.94343085 4.78798563 -0.58696774 -0.00759336 -2.97463020 -O 5.94284884 4.08187986 14.35413393 1.37437296 -0.49930233 -0.26824023 -O 3.11546729 5.63486298 7.08047858 -2.79312358 -2.70649338 -0.66722909 -O 2.06138334 0.66011754 12.55157937 0.44078933 0.00141810 0.02519270 -O 4.32906290 3.91860535 16.78560099 3.25715575 2.33677808 -2.46495270 -O 5.44185669 8.40015637 15.55077985 1.37437296 -0.49930233 0.26824023 -O 4.11549761 5.57564597 13.24070102 3.36389916 -3.98406192 -0.16079515 -O 5.98101228 4.46184877 11.78682519 -2.00853091 -0.31976536 1.31843165 -O 2.38120874 6.91979164 10.95656949 0.11276822 -0.28557090 0.38260318 -8 -Lattice="-7.77025085 -0.7280225 0.00014113 -0.34575318 3.39497094 -0.00045967 0.00011367 -0.00034113 -4.50180656" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.92815624 dataset=MPtrj pbc="T T T" -Li -0.96943329 -0.03692646 -1.13483727 -0.01688905 -0.11307926 0.02676075 -Li -7.14648867 2.70351986 -3.38557173 0.01001307 0.11057450 0.02569823 -Co -3.13770762 2.30115053 -3.37462392 0.00205203 -0.02255328 -0.01088824 -Co -4.97848042 0.36547209 -1.12344725 0.02216583 0.02332509 -0.01054846 -S -1.44286986 0.75546213 -3.37720938 0.02073359 -0.01099843 -0.02183966 -S -3.70938893 2.22601280 -1.12556520 0.04587389 -0.00389618 0.00636844 -S -4.40634836 0.44057879 -3.37620453 -0.04526916 0.00667580 0.00617075 -S -6.67284391 1.91115837 -1.12623025 -0.03868019 0.00995174 -0.02172181 -12 -Lattice="4.12204724 0.0 0.0 0.0 7.06316333 0.0 0.0 0.0 7.93553405" Properties=species:S:1:pos:R:3:forces:R:3 energy=-79.4458964 dataset=MPtrj pbc="T T T" -Mn 3.09153543 2.59544539 4.38169496 0.00000000 -0.03437627 0.03877024 -Mn 1.03051181 0.93613627 0.41392793 0.00000000 0.03437627 0.03877024 -Mn 3.09153543 6.12702706 7.52160612 0.00000000 -0.03437627 -0.03877024 -Mn 1.03051181 4.46771794 3.55383909 0.00000000 0.03437627 -0.03877024 -Ge 1.03051181 1.96785183 3.01107348 0.00000000 -0.13711583 0.02878434 -Ge 3.09153543 1.56372983 6.97884051 0.00000000 0.13711583 0.02878434 -Ge 1.03051181 5.49943350 0.95669354 0.00000000 -0.13711583 -0.02878434 -Ge 3.09153543 5.09531150 4.92446057 0.00000000 0.13711583 -0.02878434 -Dy 1.03051181 3.69320478 6.50535298 0.00000000 -0.03129606 -0.00487488 -Dy 3.09153543 3.36995855 1.43018107 0.00000000 0.03129606 0.00487488 -Dy 1.03051181 0.16162312 5.39794809 0.00000000 -0.03129606 0.00487488 -Dy 3.09153543 6.90154021 2.53758596 0.00000000 0.03129606 -0.00487488 -10 -Lattice="5.265362 0.0 3.039958 1.755121 4.964231 3.039958 0.0 0.0 6.079916" Properties=species:S:1:pos:R:3:forces:R:3 energy=-74.33881956 dataset=MPtrj pbc="T T T" -O 5.11091162 3.61396017 6.07991600 0.99964019 0.70685293 0.00000000 -O 2.70990655 3.61396017 7.46613685 -0.49984112 0.70686029 0.86569515 -O 2.70990655 3.61396017 4.69369515 -0.49984112 0.70686029 -0.86569515 -O 1.90957138 1.35027083 6.07991600 -0.99960447 -0.70684845 0.00000000 -Ba 5.26536225 3.72317325 9.11987400 -0.00000750 0.00004189 0.00000000 -O 4.31057645 1.35027083 4.69369515 0.49982902 -0.70685542 -0.86569668 -O 4.31057645 1.35027083 7.46613685 0.49982902 -0.70685542 0.86569668 -Ba 1.75512075 1.24105775 3.03995800 0.00000648 -0.00003479 0.00000000 -Ta 3.51024150 2.48211550 6.07991600 -0.00001972 -0.00003126 0.00000000 -Bi 0.00000000 0.00000000 0.00000000 0.00000922 0.00000994 0.00000000 -144 -Lattice="0.02844526 -0.00430765 10.84027655 11.26040411 0.00650867 0.02952627 -5.63594188 15.93476472 -5.4400698" Properties=species:S:1:pos:R:3:forces:R:3 energy=-900.27973645 dataset=MPtrj pbc="T T T" -Sr -2.71942229 9.72190920 0.03177061 0.00793658 -0.01999243 0.01531307 -Sr 2.91948388 9.72878786 0.04669827 -0.00770457 -0.00686130 0.01467932 -Sr -2.66036308 9.73233317 5.46441380 0.00918677 -0.00264412 0.01994205 -Sr 2.90548791 9.74483419 5.41076617 -0.00004238 -0.00496850 -0.03902717 -Sr 2.75392939 6.14266597 -0.01303623 0.00751004 0.01416555 -0.04927262 -Sr -0.08185952 14.24445235 -2.66553872 0.00206395 0.00116484 0.01339635 -Sr 8.34735133 6.14357388 0.05787235 -0.00099538 0.00488225 0.02531834 -Sr 2.76578141 6.13042084 5.46500688 0.01855830 0.01150232 0.01777907 -Sr -0.09320899 14.24877174 2.71011266 -0.00137909 0.01574744 0.00302557 -Sr 8.35459757 6.17267249 5.48191742 -0.00945015 0.01106522 0.01836917 -Sr 5.52876752 14.24655029 2.75903170 0.01588938 0.01203755 0.00294171 -Sr 2.73090366 1.78136283 0.01966466 -0.01103986 -0.02005253 -0.00979778 -Sr -0.13949993 9.73585826 -2.70436921 -0.03285781 -0.01542325 -0.00656694 -Sr 5.55588117 9.75674293 -2.67492430 0.00659281 -0.00264707 -0.01589272 -Sr -0.05784247 9.71707205 2.74687657 0.02238876 -0.01042365 -0.00300312 -Sr 8.30805105 1.75844588 5.45969963 0.00625328 -0.01348075 -0.00484551 -Sr 5.56460990 9.71928186 2.74421719 0.00501865 -0.00793079 0.02857533 -Sr 0.11806790 6.13446568 2.74798636 0.00620462 0.00488322 -0.02355806 -Sr -2.68827622 14.25450986 0.03453569 -0.01840262 0.00889636 0.00046173 -Sr 5.75329414 6.12482687 2.73110329 0.01834668 0.00621583 -0.00840072 -Sr 2.90051438 14.25118674 0.00539070 0.01196554 0.02138153 -0.01920127 -Sr 0.12605183 6.12824839 8.14943556 -0.00609136 0.00677536 0.02516852 -Sr -2.69564621 14.24743671 5.44552619 -0.00972176 0.01431876 -0.01407068 -Sr 5.68033305 6.10212751 8.19865175 -0.03352471 0.01353698 0.00250834 -Ca 0.18790068 1.67712823 2.70229122 0.00563624 -0.01779953 0.02034255 -Ca 5.76314838 1.70828511 2.76556553 -0.00895415 -0.00092386 -0.00516082 -Ca 0.16975038 1.69286629 8.11203246 0.00240840 -0.00236056 -0.01122626 -Ca 5.75180188 1.71353429 8.12141239 -0.00067865 -0.02954323 0.00031212 -Ca 5.47106896 14.28622611 -2.73914193 -0.00394331 0.00737351 0.00219854 -Ca 8.28940690 1.71162586 -0.01937289 -0.00750793 -0.00558787 -0.01064547 -Ca 2.68904923 1.72263931 5.46334427 -0.01744618 -0.02630883 -0.01067419 -Ca 3.03101293 14.27831212 5.40952855 -0.00687341 0.00530907 -0.02041750 -Fe -3.23158632 12.02697211 -2.90493486 -0.02240667 0.02464037 -0.00404220 -Fe 2.48909991 12.01587827 -2.93776569 0.01702504 0.01138288 -0.02508048 -Fe -0.34207258 3.88713062 5.21953046 0.03264618 -0.08310837 0.00837622 -Fe -3.19480575 11.98580888 2.51324539 -0.00159722 0.04571175 0.00090256 -Fe 2.45819841 11.99065588 2.55143916 -0.02270346 0.03445006 -0.00790717 -Fe 3.24066915 3.91344816 2.57201175 0.03393898 0.07696876 0.02520866 -Fe 0.40265004 11.96596549 -0.19280714 0.00200020 -0.00263302 -0.01368231 -Fe 8.85386701 3.87684340 2.48460539 -0.00668941 0.00711844 -0.02523349 -Fe 5.99631589 12.04896095 -0.20392157 0.00440743 0.14848020 -0.01984992 -Fe 0.44033655 12.05059129 5.23553764 -0.01673210 0.12075066 -0.01464163 -Fe 8.86075959 3.91924678 8.01178889 0.05310680 0.03825868 0.01130655 -Fe 5.99612595 11.98708693 5.27062588 -0.00216696 -0.07975604 -0.01806510 -Co -0.00732724 0.09530009 0.06168013 0.05462122 0.02789456 -0.03796704 -Co 8.43522873 7.89184716 -2.63901012 0.02826125 -0.03799177 0.03723087 -Co 5.63776316 0.03699165 0.06651014 0.00176665 -0.02728772 -0.02634430 -Co 2.83289441 8.08050845 -2.65667122 -0.02249457 0.04016393 -0.00984958 -Co 0.02748986 0.04974202 5.48113711 0.00953171 -0.01451376 -0.02311929 -Co 8.45140033 7.93864945 2.77426366 0.03434366 0.00132341 -0.00140914 -Co 5.61399168 0.11740498 5.49749396 0.00630889 0.00958545 0.00658031 -Co 2.82301064 7.87465639 2.77532368 0.00396088 -0.06773740 0.00149466 -Co 2.81989833 0.09271487 2.80185094 -0.08525081 -0.01588178 0.07861288 -Co 0.00354199 7.96392867 0.04050458 -0.00157150 0.00853435 -0.00570017 -Co 8.44684036 0.12721212 2.77383873 0.04931046 0.01667626 0.05602694 -Co 5.62710683 8.01554120 0.04793537 -0.00712830 -0.00707245 0.00956941 -Co 2.84339354 0.09160311 8.18504210 0.00841719 -0.01000196 0.03249183 -Co 0.03449542 7.87904164 5.46686923 0.00568200 -0.05407372 0.01449097 -Co 8.44647256 0.10547680 8.21873287 -0.08188102 -0.01251482 0.07455633 -Co 5.64088105 7.97177221 5.48525186 -0.00591322 0.01110689 -0.00034385 -Co -0.35899650 3.89983710 -0.18037361 0.01316694 -0.01649535 -0.00952895 -Co 5.32161616 3.86264032 -0.16752285 0.01966425 0.03843161 0.02430630 -Co 5.26029747 3.91576342 5.28423976 0.02545155 0.00489775 -0.00581076 -Co 3.18510675 3.86378123 7.94004954 -0.04406535 0.05304341 -0.00399875 -O -1.49595944 7.84451951 -1.35798467 -0.04242058 -0.00227800 -0.00227472 -O -4.24522949 15.77827684 -3.98697100 0.00576206 0.01536249 0.00297569 -O 4.25156196 7.81586842 -1.30374126 -0.00520891 0.01033835 -0.01080464 -O 1.56600124 15.81693851 -4.02203042 -0.01445096 0.00396207 -0.01429589 -O -1.27422014 7.83268902 4.18344998 0.01435283 -0.00460907 0.01281948 -O -4.17754292 15.88225511 1.42751584 -0.01096757 -0.00420562 0.00141190 -O 4.20173972 7.84310786 4.02489508 0.01224817 -0.00463161 -0.01914989 -O 1.40016775 15.84923496 1.40884961 0.00200466 0.00824070 -0.00431412 -O 4.15466090 0.20653590 1.52118134 0.00988802 -0.00841881 -0.01779336 -O 1.45545535 8.03392894 -1.40761217 -0.00941392 0.01213981 -0.02916174 -O 9.93287120 0.21158030 1.35732313 -0.02780806 0.00375257 0.01688646 -O 6.92404424 8.05376286 -1.22097678 -0.01351401 -0.00519869 0.00421799 -O 4.23893168 0.28449628 6.81523229 -0.00827386 -0.00856487 -0.00799262 -O 1.39372399 8.09672102 4.11571543 0.01412687 -0.00511683 -0.01869358 -O 9.76870421 0.20865707 6.92845075 0.00997041 0.00069670 -0.01624438 -O 7.13905653 8.03129871 4.08974119 0.02944872 -0.00293863 0.02162007 -O -1.46162214 7.83371613 1.47514317 0.00816286 0.00155555 0.03550908 -O -4.17633575 15.84802287 -1.39295577 0.05431485 0.01723746 -0.03597471 -O 4.32962272 7.82518329 1.31194518 0.02480828 0.01421921 -0.01581005 -O 1.33480567 15.86346191 -1.30969983 0.00027614 0.02106243 0.00204483 -O -1.37199624 7.78455810 6.79729430 -0.00658151 -0.01155249 0.01018418 -O -4.31678546 15.89045979 4.15704701 -0.01022743 0.01351550 0.01748556 -O 4.13382725 7.85947094 6.85668284 -0.03121280 0.01032386 -0.01414874 -O 1.53441095 15.84250174 4.08821831 0.04277537 0.01980081 -0.04502826 -O 4.23457336 0.32815181 4.14773063 0.00565107 0.00563845 0.00394453 -O 1.52841963 8.00591407 1.42556755 0.03043459 -0.02103377 -0.01047075 -O 9.86381699 0.20400251 4.03034360 -0.02401590 0.00025094 -0.02774018 -O 7.03017257 8.06686299 1.39386751 0.01019680 0.01260649 0.00657952 -O 4.25768523 0.20618130 9.50262055 -0.01167346 0.00131150 -0.00415840 -O 1.33687556 8.03771295 6.73655604 -0.01751542 -0.00472715 -0.02104684 -O 9.86756889 0.30041924 9.56367341 -0.00112846 0.01150973 -0.00538176 -O 7.12178757 8.02563973 6.91949541 -0.02348624 -0.01179747 0.00729311 -O 0.31827348 2.28218952 0.26796996 0.00231618 0.02100524 0.01773837 -O -2.61710964 10.26646571 -2.57195128 -0.03046359 -0.01473585 0.01714022 -O 5.95818803 2.19746820 0.23210944 -0.04425629 -0.01576919 0.01107208 -O 3.06864412 10.21612440 -2.62672278 -0.01500210 -0.01479856 -0.01483492 -O 0.36874972 2.20520753 5.64821118 -0.05199311 0.05268847 -0.01132073 -O -2.53451421 10.24139270 2.84095960 0.01348463 -0.01841617 0.01102083 -O 5.93071124 2.28925987 5.68052303 -0.00546957 0.02022903 0.02910967 -O 3.09948059 10.23680641 2.82575005 0.01198427 0.00246254 -0.01439138 -O 2.60006552 5.69036221 2.85844650 0.03562110 -0.00928968 -0.00186928 -O -0.28644405 13.67573156 0.13352364 0.01248546 -0.01498919 -0.01232560 -O 8.24134528 5.64275724 2.83538561 0.03149694 -0.00902590 0.00164884 -O 5.36397001 13.78554217 0.17512888 0.03208451 -0.05495684 0.00215862 -O 2.63180912 5.57608116 8.22246406 0.00699163 -0.09380812 -0.01347405 -O -0.25595953 13.77512961 5.55375804 0.03823728 -0.00512955 -0.01175269 -O 8.21186430 5.68505730 8.30232306 -0.00812286 -0.00912056 0.00929760 -O 5.28481105 13.70292082 5.62001884 0.00496250 0.01406777 0.00468109 -O 2.41706210 2.25156064 2.91600816 0.01111950 -0.00063395 0.01056989 -O -0.23009213 10.20760582 0.11257583 0.02845411 -0.00411760 0.00083247 -O 8.04100459 2.21886966 2.87512356 0.00940425 0.00414949 -0.00241577 -O 5.36317802 10.28310319 0.10355784 -0.00621103 -0.06883763 -0.02304434 -O 2.45234318 2.22890918 8.28275237 0.00684946 -0.01843441 0.00014120 -O -0.22142190 10.32733325 5.59980372 -0.02856290 0.02252837 0.03264804 -O 8.02879190 2.26954353 8.36154021 -0.01392169 -0.02535763 -0.00090728 -O 5.39121603 10.21884232 5.57267369 0.02279315 0.01360089 -0.02320166 -O 0.19670193 5.62025577 0.08024008 -0.00435602 0.00012744 0.00006787 -O -2.48410225 13.70787486 -2.55545596 0.00135896 -0.00516728 0.00876712 -O 5.90496000 5.56671554 0.07958209 -0.01757070 -0.06804878 0.00890276 -O 3.21286829 13.70355829 -2.54818330 -0.01919612 -0.03028445 -0.00004296 -O 0.30328550 5.64467830 5.49390685 0.00580744 0.01625235 -0.01631917 -O -2.55043818 13.72668152 2.82712132 -0.01478001 -0.01594579 -0.00383107 -O 5.81714584 5.64265678 5.53784844 -0.02340679 -0.01155563 0.00469458 -O 3.12245825 13.70124829 2.95898328 0.00053658 0.01390039 0.01521877 -O -0.65612032 3.78732980 3.28579146 0.00828526 0.00249656 0.01215525 -O -3.50990525 11.99153577 0.58242299 -0.01059406 -0.01826922 -0.00153357 -O 5.00824357 3.82229593 3.32719001 -0.00848218 0.00047198 -0.00426363 -O 2.16055735 11.99556252 0.62004883 0.00488223 0.00545993 -0.01152401 -O -0.61697352 3.80587092 8.70814181 -0.04065005 -0.00261166 -0.00470110 -O -3.48718602 11.99559631 6.00325627 0.00121805 -0.00312842 0.01142162 -O 4.95807715 3.78304392 8.74650230 0.00061394 -0.00363344 0.01137892 -O 2.23902044 12.11628290 5.97093164 0.00982036 0.00101673 -0.00300048 -O 3.55661416 3.94181871 0.66416265 0.00332867 0.00730903 -0.00179752 -O 0.73805186 11.98759943 -2.12183947 -0.01709183 -0.00545148 0.00539210 -O 9.07845362 3.82369250 0.55512076 -0.00838237 -0.00418464 0.02504779 -O 6.23132028 12.12571881 -2.14295157 -0.00813651 -0.00444120 0.00053510 -O 3.46022011 3.82721027 5.99693948 -0.01139001 -0.00694512 0.00058787 -O 0.67650914 11.98658653 3.30517407 0.01652247 -0.00369786 -0.00291395 -O 9.17604329 3.94298791 6.08072625 0.00089565 0.01142602 0.01306064 -O 6.30618113 11.99008473 3.34381496 -0.00239478 0.00048322 0.00453680 -24 -Lattice="8.31379768 0.0727129 0.0 0.44933741 5.04378032 0.0 0.0 0.0 6.39938106" Properties=species:S:1:pos:R:3:forces:R:3 energy=-169.84783052 dataset=MPtrj pbc="T T T" -Li 1.15447934 3.85763257 1.56575871 0.02122333 -0.01297690 0.01446723 -Li 2.45662430 1.27375568 2.96041626 0.01385702 0.03270328 -0.05073002 -Li 6.30651079 3.84273754 6.16010679 -0.01385702 -0.03270328 -0.05073002 -Li 7.60865575 1.25886065 4.76544924 -0.02122333 0.01297690 0.01446723 -Cr 3.05032683 4.05057198 4.82952937 0.05036184 -0.06995260 0.01176368 -Cr 5.71280826 1.06592124 1.62983884 -0.05036184 0.06995260 0.01176368 -P 3.80964177 3.66915887 1.59902614 0.15123992 0.15773948 0.10747850 -P 4.95349332 1.44733435 4.79871667 -0.15123992 -0.15773948 0.10747850 -C 0.66526881 3.53330456 4.80457678 -1.11190716 -0.29045526 0.15495251 -C 8.09786628 1.58318866 1.60488625 1.11190716 0.29045526 0.15495251 -O 1.08400343 4.78287677 4.80453768 0.11538192 -0.17176236 0.03560027 -O 1.00582486 1.85028439 1.77642012 -0.83836709 -0.15915228 -0.11209983 -O 1.60475021 2.63858479 4.65230415 0.22527349 0.07525446 -0.01166219 -O 2.85727925 3.96783764 0.42340174 -0.14496411 0.11102268 -0.46126285 -O 2.96453019 4.19503183 2.79869667 -0.09544802 0.15363542 0.28627168 -O 3.59039664 0.75506373 4.66293774 -0.02357540 -0.04820682 -0.00167315 -O 4.02044377 2.14376459 1.77813266 0.12074994 -0.26978969 0.02689418 -O 4.74269132 2.97272863 4.97782319 -0.12074994 0.26978969 0.02689418 -O 5.17273845 4.36142949 1.46324721 0.02357540 0.04820682 -0.00167315 -O 5.90585584 1.14865558 3.62309227 0.14496411 -0.11102268 -0.46126285 -O 5.79860490 0.92146139 5.99838720 0.09544802 -0.15363542 0.28627168 -O 7.15838488 2.47790843 1.45261362 -0.22527349 -0.07525446 -0.01166219 -O 7.75731023 3.26620883 4.97611065 0.83836709 0.15915228 -0.11209983 -O 7.67913166 0.33361645 1.60484715 -0.11538192 0.17176236 0.03560027 -46 -Lattice="6.24423548 -0.01966785 0.0 -1.42483864 8.41231637 0.0 0.0 0.0 21.2703486" Properties=species:S:1:pos:R:3:forces:R:3 energy=-259.50332566 dataset=MPtrj pbc="T T T" -Si 0.49553862 5.28690711 15.95276145 -0.00275767 -0.88682523 0.00000000 -Si 4.32385822 3.10574141 5.31758715 0.00275767 0.88682523 0.00000000 -Si -0.79466938 4.67136823 13.10476940 0.39321060 -0.45310650 0.56871972 -Si -0.63016926 3.74094814 2.46959510 -0.39321060 0.45310650 0.56871972 -Si -0.63016926 3.74094814 8.16557920 -0.39321060 0.45310650 -0.56871972 -Si -0.79466938 4.67136823 18.80075350 0.39321060 -0.45310650 -0.56871972 -Si 0.49370021 1.63166253 13.15119194 0.24305211 0.64036173 0.61577242 -Si 4.32569663 6.76098599 2.51601764 -0.24305211 -0.64036173 0.61577242 -Si 4.32569663 6.76098599 8.11915666 -0.24305211 -0.64036173 -0.61577242 -Si 0.49370021 1.63166253 18.75433096 0.24305211 0.64036173 -0.61577242 -Si 1.87899752 2.32951916 15.95276145 -0.55936783 0.14308837 0.00000000 -Si 2.94039932 6.06312936 5.31758715 0.55936783 -0.14308837 0.00000000 -O 1.45588667 3.91687856 15.95276145 -0.41792666 0.33676997 0.00000000 -O 3.36351017 4.47576996 5.31758715 0.41792666 -0.33676997 0.00000000 -O -0.48360432 5.28154367 14.62132866 0.28342067 -0.31537109 -0.40203596 -O 5.30300116 3.11110485 3.98615436 -0.28342067 0.31537109 -0.40203596 -O 5.30300116 3.11110485 6.64901994 -0.28342067 0.31537109 0.40203596 -O -0.48360432 5.28154367 17.28419424 0.28342067 -0.31537109 0.40203596 -O -0.22092480 3.11527090 12.99291736 0.01309528 0.13670844 0.07862136 -O 5.04032164 5.27737762 2.35774306 -0.01309528 -0.13670844 0.07862136 -O 5.04032164 5.27737762 8.27743124 -0.01309528 -0.13670844 -0.07862136 -O -0.22092480 3.11527090 18.91260554 0.01309528 0.13670844 -0.07862136 -O 1.28141368 1.55708564 14.62345315 -0.24094623 0.30757075 -0.53455858 -O 3.53798316 6.83556288 3.98827885 0.24094623 -0.30757075 -0.53455858 -O 3.53798316 6.83556288 6.64689545 0.24094623 -0.30757075 0.53455858 -O 1.28141368 1.55708564 17.28206975 -0.24094623 0.30757075 0.53455858 -Cl 1.69276957 6.95514010 15.95276145 -0.37771101 -0.57967251 0.00000000 -Cl 3.12662727 1.43750842 5.31758715 0.37771101 0.57967251 0.00000000 -Cl 3.40346860 4.66253407 12.81704327 0.77272881 0.00215341 0.08453258 -Cl 1.41592824 3.73011445 2.18186897 -0.77272881 -0.00215341 0.08453258 -Cl 1.41592824 3.73011445 8.45330533 -0.77272881 -0.00215341 -0.08453258 -Cl 3.40346860 4.66253407 19.08847963 0.77272881 0.00215341 -0.08453258 -Cl 0.13059643 5.83476673 11.66847401 -0.35575156 -0.42600671 0.53905823 -Cl 4.68880041 2.55788179 1.03329971 0.35575156 0.42600671 0.53905823 -Cl 4.68880041 2.55788179 9.60187459 0.35575156 0.42600671 -0.53905823 -Cl 0.13059643 5.83476673 20.23704889 -0.35575156 -0.42600671 -0.53905823 -Cl 1.86261212 1.34779621 11.61901130 -0.59543746 0.08360005 0.64931736 -Cl 2.95678472 7.04485231 0.98383700 0.59543746 -0.08360005 0.64931736 -Cl 2.95678472 7.04485231 9.65133730 0.59543746 -0.08360005 -0.64931736 -Cl 1.86261212 1.34779621 20.28651160 -0.59543746 0.08360005 -0.64931736 -Cl 5.30375893 0.13403620 13.10215357 0.49283853 0.48414016 -0.00853953 -Cl -0.48436209 8.25861232 2.46697927 -0.49283853 -0.48414016 -0.00853953 -Cl -0.48436209 8.25861232 8.16819503 -0.49283853 -0.48414016 0.00853953 -Cl 5.30375893 0.13403620 18.80336933 0.49283853 0.48414016 0.00853953 -Cl 3.93947351 2.18520971 15.95276145 -0.63598038 0.03596687 0.00000000 -Cl 0.87992333 6.20743881 5.31758715 0.63598038 -0.03596687 0.00000000 -12 -Lattice="12.89017905 0.0 -0.14571826 0.0 3.30895703 0.0 -2.29152069 0.0 7.91386613" Properties=species:S:1:pos:R:3:forces:R:3 energy=-52.85481637 dataset=MPtrj pbc="T T T" -Ce 0.00447129 0.00000000 0.01821632 0.01840706 0.00000000 0.11912445 -Ce 1.42504947 1.65447852 2.61660164 0.21268554 -0.00000000 0.08839976 -Ce 2.73215595 0.00000000 5.24053615 -0.22763168 -0.00000000 -0.03565816 -Ce 0.67959031 1.65447852 7.39788899 -0.00931673 0.00000000 -0.20041237 -Ce 6.44956082 1.65447852 -0.05464281 0.01840706 0.00000000 0.11912445 -Ce 7.87013900 0.00000000 2.54374251 0.21268554 0.00000000 0.08839976 -Ce 9.17724547 1.65447852 5.16767702 -0.22763168 0.00000000 -0.03565816 -Ce 7.12467984 0.00000000 7.32502986 -0.00931673 0.00000000 -0.20041237 -Mg 4.40690724 0.00000000 2.18264287 0.11285308 -0.00000000 0.19459018 -Mg -0.70226893 0.00000000 4.79672742 -0.10699726 0.00000000 -0.16604385 -Mg 10.85199676 1.65447852 2.10978374 0.11285308 0.00000000 0.19459018 -Mg 5.74282059 1.65447852 4.72386829 -0.10699726 -0.00000000 -0.16604385 -46 -Lattice="0.00024631 -7.69889618 2.029e-05 8.94492863 -3.84973326 -0.06501973 -0.02178326 3.84942603 8.87999338" Properties=species:S:1:pos:R:3:forces:R:3 energy=-328.88425113 dataset=MPtrj pbc="T T T" -Sr 2.84364610 -1.92282214 7.93894897 0.04247705 -0.00471410 0.01671089 -Sr 2.84341551 1.92259400 7.93881095 0.04277334 0.00415001 0.01680480 -Sr 6.07995302 -9.62175961 0.87621122 -0.04199401 -0.00401285 -0.01699058 -Sr 6.07971327 -5.77641672 0.87605692 -0.04165588 0.00450028 -0.01688810 -Sr 7.87258799 -1.92299473 6.18138079 0.02220116 -0.01816703 -0.04413478 -Sr 7.87276638 -5.77642215 6.18142260 0.02192468 0.01759650 -0.04453176 -Sr 1.05058917 -1.92278738 2.63360215 -0.02067354 -0.01626006 0.04388950 -Sr 1.05080060 -5.77620129 2.63363449 -0.02095183 0.01673863 0.04356895 -La 4.46175869 -1.91296878 4.40755214 0.00203430 -0.04553090 -0.00114612 -La 4.46162166 -5.78618597 4.40750058 0.00147215 0.04538429 0.00126689 -Mn 0.00012798 -3.84946826 0.00001366 0.00174422 -0.00021340 -0.00110108 -Mn 1.73877003 -3.84950702 5.36389670 -0.02156328 0.00407936 0.02846068 -Mn 1.74216966 -0.00013006 5.36152848 -0.01942589 0.00059947 0.00502949 -Mn 7.18418101 -3.84969545 3.45070591 0.01093022 -0.00409470 -0.03795750 -Mn 7.18195571 -7.69908150 3.45333705 0.00037232 0.00054537 0.00258390 -Mn -0.00002793 0.00000443 0.00000882 0.00087438 -0.00031756 -0.00090889 -Mn 5.37361698 -3.84966069 7.09203169 -0.06051912 -0.00271403 0.08374463 -Mn 5.37477440 -0.00018354 7.09280201 0.01008655 0.00140997 0.11545786 -Mn 3.54967942 -3.84955900 1.72300725 0.06696683 0.00318909 -0.07913351 -Mn 3.54866614 -7.69902745 1.72229227 -0.01575104 -0.00150201 -0.10810318 -O 4.49258770 -3.84970724 -0.07069466 0.02899221 -0.00073799 -0.11056127 -O 4.45259915 -7.69894280 0.00561663 -0.02752484 0.00075470 0.11051950 -O 3.67622302 -3.84983934 6.13544587 0.05038355 0.00022942 -0.06469580 -O 3.65372100 -0.00026204 6.12178742 0.06988489 -0.00052441 -0.13128443 -O 5.24720196 -3.84938837 2.67957446 -0.05137815 -0.00018799 0.06331957 -O 5.26969247 -7.69891743 2.69322145 -0.06637661 0.00037279 0.13201621 -O 1.46080948 -1.93438775 5.16716055 -0.08925830 0.01554713 0.05808305 -O 1.46120730 -5.76466368 5.16733310 -0.08914297 -0.01831530 0.05871269 -O 7.46216132 -1.93455883 3.64769182 0.09053690 0.01820703 -0.05950197 -O 7.46258956 -5.76478771 3.64786077 0.09070845 -0.01569259 -0.05882649 -O 0.68226970 -3.84953310 7.03271450 0.01702078 -0.00053796 0.10796700 -O 0.68367757 -0.00008942 7.03737441 0.03935801 -0.00016119 0.02946903 -O 8.24106594 -3.84967227 1.78229698 -0.01556253 0.00058603 -0.10892878 -O 8.23972969 -7.69910799 1.77761089 -0.03644216 0.00004383 -0.03087848 -O 7.14842023 -3.84971658 8.08617432 -0.01640433 0.00031352 -0.01283618 -O 7.12371136 -0.00011422 8.06603559 0.06737499 0.00033841 -0.01179929 -O 1.77497184 -3.84948309 0.72884182 0.01693971 -0.00037330 0.01272596 -O 1.79963349 -7.69908388 0.74897938 -0.06573226 -0.00044999 0.01222439 -O 6.32805368 -3.84983745 5.16762805 0.10701510 0.00046946 0.02042623 -O 6.29812482 -7.69929710 5.23136117 0.04080783 -0.00108600 0.07898602 -O 2.59528232 -3.84936684 3.64741992 -0.10607386 -0.00060284 -0.02171197 -O 2.62528890 0.00011498 3.58369379 -0.03902913 0.00094993 -0.08024198 -O 5.35628382 -1.93447757 7.00205437 0.02907082 0.01972945 -0.04594435 -O 5.35649305 -5.76486327 7.00195141 0.02856202 -0.01952984 -0.04562511 -O 3.56689475 -1.93435946 1.81305916 -0.02728910 0.01961025 0.04577347 -O 3.56706330 -5.76473308 1.81294576 -0.02776357 -0.01961889 0.04599089 -100 -Lattice="13.30478511 -0.110885 -0.01239998 -0.0995473 14.03130787 0.37177494 0.00015788 0.36725969 13.16494966" Properties=species:S:1:pos:R:3:forces:R:3 energy=-301.70924261 dataset=MPtrj pbc="T T T" -Zn 4.14652079 4.41552022 2.18412602 -0.10112753 0.04467498 0.00014971 -Zn 6.84670924 4.37357064 8.68728589 0.01100004 -0.06568022 0.05944191 -Zn 9.77513930 2.62312714 8.54340317 -0.03998772 0.02458998 0.11801202 -Zn 10.86868649 13.64254783 0.43006501 0.01577207 -0.07060539 -0.07846924 -Zn 4.09397583 4.53132264 5.84356277 -0.02482016 -0.06109274 0.01881925 -Zn 9.31353146 10.31103374 3.34156554 -0.18733933 0.07326465 0.13148180 -Zn 10.25490786 -0.27324310 2.82902561 0.30015913 0.11136040 0.06409583 -Zn 0.00282433 3.34326336 5.50804452 0.00336548 0.08396047 0.20427809 -Zn 10.67489013 11.45701610 10.27816855 -0.10781110 -0.04951134 -0.22171587 -Zn 1.31800259 13.88273579 2.02149840 -0.15087903 0.15506554 0.04222245 -Zn 7.38424057 1.11348196 0.66480206 0.04809530 0.04280464 0.07683190 -Zn 10.68478244 6.82961046 11.56353678 -0.08639804 -0.00665127 -0.02684434 -Zn 1.97883725 6.84458047 8.87772701 -0.08424396 -0.13162058 -0.03499487 -Zn 11.48408472 11.10834171 1.11521383 -0.02296054 -0.00472656 0.09234400 -Zn 7.15317068 11.33215403 9.03728837 0.10643168 -0.11643491 -0.18790572 -Zn 8.34657799 4.18623810 1.58131013 0.08378624 -0.01113690 -0.03989220 -Zn 6.91523965 11.31162776 1.70359618 0.04301819 0.01487852 -0.05293746 -Zn 0.35676352 12.84709872 10.27676555 -0.06712552 -0.02759141 0.24064191 -Zn 0.42153738 4.80992773 1.84510183 -0.17856794 0.02241801 0.01372614 -Zn 0.37411943 9.76018223 8.72284743 -0.05233278 0.05527863 0.12865652 -Zn 2.48407260 10.97396612 2.96958600 -0.00521414 -0.01773516 0.02061749 -Zn 2.79557939 11.38325959 12.26532639 0.08442708 0.05277229 0.03618487 -Zn 10.70092079 4.72907411 9.56275750 0.06785863 -0.04164930 0.02381151 -Zn 1.63231045 2.02583340 6.65838790 -0.07600864 -0.01420294 -0.03854062 -Zn 10.55853738 8.67503349 5.81480017 -0.02761735 -0.11193128 0.01818047 -Zn 13.03795938 8.81971533 3.21098596 0.07275342 0.04870494 0.04968000 -Zn 10.28587645 2.94104278 11.30733640 -0.04814998 -0.04958538 -0.06497393 -Zn 1.45559434 5.73358220 5.78887907 0.01467605 0.05693177 -0.03254112 -Zn 9.53216584 4.97851702 5.94311323 -0.04544044 -0.04682736 0.03425644 -Zn 6.41603281 3.55635781 11.34482830 0.01791725 -0.01458394 -0.02306548 -Zn 8.93894493 1.11851639 4.67959723 0.19750209 -0.11192699 -0.14817563 -Zn 4.46536209 4.31857128 9.78345438 0.08647672 -0.05692002 -0.00854437 -Zn 10.46145151 2.20063098 2.80822124 0.11755851 -0.07986996 0.10733242 -Zn 1.77964348 1.73258113 0.26143273 -0.16141256 -0.10529769 -0.16518428 -Zn 7.76823469 9.72405406 11.37238661 0.09250664 0.20128043 -0.48636710 -Zn 6.22935532 13.43996217 12.17176583 -0.00741125 -0.00125899 -0.08794987 -Zn 11.10509768 12.32010034 6.67999364 0.08879218 -0.13317288 0.17558627 -Zn 1.31283805 8.53845345 6.06471707 -0.04977957 0.02361988 -0.04499394 -Zn 1.96675738 6.13892263 12.31154875 -0.06721384 0.14991849 0.14221395 -Zn 5.51801692 1.55935074 5.17792721 -0.09435054 0.08086073 -0.00064870 -Zn 0.91441246 8.44932318 12.03816780 0.01339760 -0.07586041 0.03432880 -Zn 6.98731527 11.86519705 5.31322867 -0.03180009 0.12266676 -0.15578584 -Zn 1.02177173 4.46961047 8.91728707 0.01176498 -0.00737542 -0.03468140 -Zn 2.45092877 13.18560161 5.50677944 -0.01633623 0.07707670 0.13734844 -Zn 4.57296390 13.03963465 9.56873216 0.03731524 0.07568447 0.00158152 -Zn 11.48360045 5.77621879 3.47527178 -0.08072586 -0.06982428 -0.06382016 -Zn 12.85839066 6.24919257 8.05644840 0.10922849 -0.02077026 -0.16041129 -Zn 2.27252541 7.55430560 1.14547357 0.05030082 0.08681763 0.01929915 -Zn 5.03385741 2.02925434 7.45017828 -0.01708983 -0.15326125 0.08109625 -Zn 4.86056995 6.86783260 4.09292696 0.00628732 -0.00212172 0.01714734 -S 5.89082708 13.36615623 1.18692144 0.02559867 -0.10712052 0.14251680 -S 8.78748890 3.54679523 3.76651171 -0.09671315 0.01304322 -0.05121390 -S 9.80963819 6.83377319 4.62086967 -0.02943252 0.08480923 0.04623174 -S 3.42934686 13.50536286 11.56854327 -0.08310351 -0.03800761 -0.06690680 -S 5.12741161 6.48922786 6.20014450 -0.04591423 0.03678744 -0.08048593 -S 9.72701247 1.54794169 0.22739948 -0.06971270 0.10770549 -0.00574146 -S 3.06871335 13.13783065 3.37856865 0.09667553 -0.10421866 0.07636667 -S 1.02661938 10.24433996 4.57680765 -0.09628758 -0.02925374 -0.11119514 -S 7.24159341 1.30927087 10.71601892 -0.00819539 -0.06683853 -0.08971647 -S 11.47620731 4.47109165 7.26053441 -0.07418611 -0.02826036 0.04786321 -S -0.56494738 5.13277289 11.20220422 -0.02238309 -0.04582094 -0.06977480 -S 12.51452787 7.74754384 10.51724325 -0.11659752 0.03818437 0.00429868 -S 1.13872830 10.55685460 10.96224033 0.13837434 0.02107193 0.11109466 -S 3.40744595 6.19434606 10.55256682 0.06052160 -0.02118033 -0.05293004 -S 12.42325882 8.28366717 7.05882468 -0.00010506 -0.04559157 -0.06881500 -S 11.79461451 6.01276096 1.16265499 0.09030992 -0.02089551 0.07003250 -S 12.40943729 13.04915678 2.23208047 0.04963363 -0.02947229 -0.05498682 -S 6.46782556 3.29309652 0.57833329 0.00736009 -0.05578728 -0.07340072 -S 5.91602464 11.53062560 10.96973822 0.00616755 -0.04652360 -0.01067459 -S -0.03359908 2.45750789 9.61211683 0.13245323 -0.24638494 -0.71412298 -S 9.70676930 10.79801155 5.73426091 0.09886022 0.05437476 -0.14120770 -S 12.87093576 2.88968959 11.49549555 -0.16568380 0.18857019 0.67593536 -S 3.99453941 3.09883432 4.05378410 0.04440303 -0.02651502 -0.05202184 -S 1.51170228 13.84942719 7.35668252 0.08126932 0.02927786 -0.06634349 -S 2.24908787 4.01963665 0.68688009 -0.03603985 -0.01531263 -0.09906900 -S 3.17395976 3.51484606 7.87877920 0.09041040 0.11081347 0.03928208 -S 6.94778502 10.21297542 3.74442808 0.20921799 -0.06048982 -0.16213871 -S 9.05246269 10.10899761 9.49725793 -0.29560522 0.13418151 0.28460508 -S 4.48547227 6.68522321 1.94849501 -0.06814706 -0.14720477 -0.13913642 -S 2.44090442 8.87110711 7.99703939 0.02497907 0.11633334 0.03441026 -S 11.05871091 9.15579516 2.21577902 0.01169422 0.01861293 -0.14898550 -S 11.67356436 12.45224779 12.04104608 0.01935704 0.10228358 0.20344943 -S 5.88016019 11.00361395 7.16248647 0.06266136 0.08795846 0.23534968 -S 1.80844459 0.58996566 10.53348308 0.01738902 -0.17299767 0.08802564 -S 10.44540238 0.49953944 8.18479163 -0.13754000 0.03197145 0.01080989 -S 10.82888244 0.58995422 6.09553814 -0.15273790 0.03007895 0.10152018 -S 12.34449239 11.65212142 8.59437115 0.09753624 0.06390749 -0.04792444 -S 9.28404012 12.19126342 1.75721152 -0.06349285 -0.03982345 0.06430850 -S 0.84936736 6.87046846 3.02476890 0.04780393 0.05476102 0.00218291 -S 9.23135747 6.60567548 9.76264933 0.16451426 0.02252087 -0.01762783 -S 7.91915994 9.49180754 0.51486531 0.38149678 0.47087016 0.32469227 -S 4.17580260 12.25052980 7.44514551 0.00667586 -0.01001668 -0.11821991 -S 8.10814656 3.48476538 7.08719587 0.02444841 -0.06010047 -0.01477407 -S 2.82982872 9.86075054 1.06839512 0.20462356 0.11418995 0.04047586 -S 6.86313499 8.27267697 12.77249322 -0.27788572 -0.40324254 -0.09915110 -S 6.98686746 0.07356303 4.24699283 0.10324991 -0.16706577 -0.08891242 -S 6.41676624 0.74330781 8.82354197 -0.10409690 0.02189020 -0.00138515 -S 10.10122728 5.14567265 0.23481988 -0.21453966 0.00226281 -0.05619894 -S 7.39106957 5.76910306 10.34363638 0.01667334 -0.01230525 0.06510201 -S 12.36441611 3.51388195 3.38339106 -0.00420592 0.09856589 0.10358469 -40 -Lattice="8.5514058 -0.22802096 -0.16094444 4.11264084 7.59203366 -0.11686053 4.11264084 2.43271348 7.19267231" Properties=species:S:1:pos:R:3:forces:R:3 energy=-290.60050019 dataset=MPtrj pbc="T T T" -Li 8.46987477 1.77400703 2.44328094 0.00000000 -0.00171418 0.00242859 -Li 8.30681271 7.96288265 4.55636054 0.00000000 -0.02988129 0.04233470 -Li 10.08944822 3.79877257 5.96183598 0.03081078 -0.02403864 -0.02700047 -Li 10.96294216 5.37254945 1.59708267 -0.03081078 0.03349232 0.01360686 -Mn 4.19086335 2.41098046 7.13542029 -0.05556648 0.00611426 -0.01293141 -Mn 8.31012123 4.95958746 3.45873582 0.05556648 0.01013664 -0.01009226 -V 2.43714746 1.42360619 0.99891981 -0.18050647 0.07825937 -0.01465065 -V 5.95119628 3.48032608 2.45062366 0.18050647 -0.01240723 -0.07864622 -V 10.87956039 6.35927820 4.50414844 -0.02319181 0.01457222 0.05576723 -V 14.28547083 8.32115876 5.88891143 0.02319181 -0.05742694 0.00494774 -P 5.40021349 6.74078738 3.08638305 0.16113733 -0.07752193 -0.00490803 -P 7.10077109 2.16524354 5.33238621 -0.16113733 0.03058924 0.07140053 -P 8.46987477 3.32520065 0.24560754 0.00000000 0.02580584 -0.03656075 -P 8.30681271 6.38609085 6.79030047 0.00000000 0.08297912 -0.11756173 -P 9.68103313 7.76581016 1.60987528 0.03905034 0.15793150 0.05094100 -P 11.37135725 2.98513613 3.71109050 -0.03905034 -0.10089525 -0.13174783 -O 4.24781611 3.50449055 3.43634346 -0.16395419 0.04985165 -0.04007830 -O 5.27711136 3.98392819 0.67104759 0.01263670 -0.09378405 0.05082363 -O 5.38595908 7.54414033 1.72066065 0.11794589 0.01720750 -0.04782737 -O 6.29602684 1.45317719 2.17554909 0.08484604 -0.04491066 0.00712305 -O 6.08048691 7.55149096 4.19699352 0.00000858 -0.03852993 -0.00499187 -O 6.29204297 5.46635263 2.89401276 -0.06620904 0.06131710 -0.03237768 -O 6.20894161 2.77335354 6.46878062 0.06620904 0.00997046 -0.06861989 -O 7.11502550 3.18301479 4.11800762 -0.11794589 0.03930159 -0.03223261 -O 3.11123238 2.93172419 -0.07163432 -0.01263670 -0.01647675 0.10538978 -O 7.87072793 3.63680656 1.68182140 -0.01327416 -0.08564222 0.04418622 -O 7.74847646 7.85296076 6.64816285 -0.00876564 -0.06295687 0.08737719 -O 4.14052763 0.48672609 1.30630154 0.16395419 0.02106647 -0.06039585 -O 8.57852692 2.06863462 5.72605134 -0.08083143 0.06652287 -0.07510167 -O 9.06902161 1.86757254 0.43303528 0.01327416 -0.01294968 0.09549511 -O 8.86514896 6.02871531 5.36054777 0.00876564 -0.06124410 0.08858612 -O 9.50981733 4.42115995 0.04098688 -0.03324599 -0.06362761 0.04107798 -O 9.60746337 6.65709298 2.72599456 -0.03395329 -0.00447138 -0.00210156 -O 10.57575944 7.15478343 0.47163010 0.04573826 -0.05244291 -0.06127201 -O 10.47663094 4.26229167 3.90558917 -0.04573826 0.07529793 0.02889187 -O 10.64372270 2.13373164 2.65590812 -0.08484604 0.00833045 0.04470244 -O 10.53313851 8.43928192 4.82362721 -0.00000858 0.01760850 0.03463257 -O 11.44492701 2.30482803 5.12959565 0.03395329 0.00347779 0.00350925 -O 11.54257305 5.58364313 6.33708683 0.03324599 -0.01739439 0.07371098 -O 12.47386346 6.17419628 3.14831898 0.08083143 0.04848321 -0.08783467 -40 -Lattice="6.13466639 -0.03198155 0.0 -3.05017321 5.32274381 0.0 0.0 0.0 20.60001906" Properties=species:S:1:pos:R:3:forces:R:3 energy=-258.00178124 dataset=MPtrj pbc="T T T" -Ba 3.08193909 1.74774646 13.27805582 -0.02047389 0.01193620 0.00513358 -Ba 3.07190760 1.75359478 5.15000477 -0.04491973 0.02618803 0.00000000 -Ba 0.01258558 3.53716748 15.45001430 0.04491973 -0.02618803 0.00000000 -Ba 0.00000000 0.00000000 10.30000953 0.00000000 0.00000000 0.00000000 -Ba 0.00255409 3.54301580 2.97804629 0.02047389 -0.01193620 0.00513358 -Ba 0.00255409 3.54301580 7.32196324 0.02047389 -0.01193620 -0.00513358 -Ba 3.08193909 1.74774646 17.62197277 -0.02047389 0.01193620 -0.00513358 -Ba 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Bi 3.06739389 1.75622625 9.04069555 0.00685335 -0.00399547 0.00515937 -Bi 0.01709929 3.53453601 11.55932351 -0.00685335 0.00399547 -0.00515937 -Bi 3.06739389 1.75622625 1.25931398 0.00685335 -0.00399547 -0.00515937 -Bi 0.01709929 3.53453601 19.34070508 -0.00685335 0.00399547 0.00515937 -Ru -3.02480937 5.30795679 14.07683041 -0.00581644 0.00339096 -0.00947668 -Ru 6.10930255 -0.01719453 6.52318865 0.00581644 -0.00339096 0.00947668 -Ru -3.02480937 5.30795679 16.82319818 -0.00581644 0.00339096 0.00947668 -Ru 6.10930255 -0.01719453 3.77682088 0.00581644 -0.00339096 -0.00947668 -O -1.59573035 4.47480934 13.11407369 -0.00605726 0.00353136 0.01089622 -O 3.10116577 3.68268763 15.45001430 -0.01790898 0.02122764 0.00000000 -O 0.04594512 1.61522287 17.82510297 -0.00776447 -0.00750719 -0.00815425 -O 4.68022353 0.81595292 7.48594537 0.00605726 -0.00353136 -0.01089622 -O 0.04594512 1.61522287 13.07492562 -0.00776447 -0.00750719 0.00815425 -O 3.06733319 -0.01599077 0.00000000 0.00000000 0.00000000 0.00000000 -O 1.70153218 4.45501439 13.07492562 0.00270760 0.01045532 0.00815425 -O -0.01667259 1.60807463 5.15000477 0.01790898 -0.02122764 0.00000000 -O -1.70026227 4.53575104 5.15000477 0.00226151 -0.00131845 0.00000000 -O 3.03854806 3.67553939 2.77491609 0.00776447 0.00750719 0.00815425 -O 1.40759009 0.77773509 15.45001430 -0.02729583 0.00512659 0.00000000 -O 1.38296100 0.83574787 2.77491609 -0.00270760 -0.01045532 0.00815425 -O 3.06733319 -0.01599077 10.30000953 0.00000000 0.00000000 0.00000000 -O 1.67690309 4.51302717 5.15000477 0.02729583 -0.00512659 0.00000000 -O 1.38296100 0.83574787 7.52509344 -0.00270760 -0.01045532 -0.00815425 -O 4.68022353 0.81595292 2.81406416 0.00605726 -0.00353136 0.01089622 -O 3.03854806 3.67553939 7.52509344 0.00776447 0.00750719 -0.00815425 -O -1.52508661 2.66137191 10.30000953 0.00000000 0.00000000 0.00000000 -O 1.54224659 2.64538113 10.30000953 0.00000000 0.00000000 0.00000000 -O 1.70153218 4.45501439 17.82510297 0.00270760 0.01045532 -0.00815425 -O 4.78475545 0.75501122 15.45001430 -0.00226151 0.00131845 0.00000000 -O -1.52508661 2.66137191 0.00000000 0.00000000 0.00000000 0.00000000 -O -1.59573035 4.47480934 17.78595490 -0.00605726 0.00353136 -0.01089622 -O 1.54224659 2.64538113 0.00000000 0.00000000 0.00000000 0.00000000 -24 -Lattice="5.048304 0.0 0.0 -2.350873 6.325275 0.0 -1.884338 -2.191987 9.473498" Properties=species:S:1:pos:R:3:forces:R:3 energy=-175.10355012 dataset=MPtrj pbc="T T T" -Li -0.57194269 -1.04120435 9.00737348 -0.04930449 -0.13082805 0.08731899 -Li 1.38503569 5.17449235 0.46612452 0.04930449 0.13082805 -0.08731899 -Y -0.84493195 0.75441483 5.37165336 -0.00727366 0.01269820 -0.00220315 -Y 1.65802495 3.37887317 4.10184464 0.00727366 -0.01269820 0.00220315 -Mo 1.82364777 2.07971715 7.69325720 0.03410724 0.21098627 -0.10937773 -Mo -1.01055477 2.05357085 1.78024080 -0.03410724 -0.21098627 0.10937773 -Mo 1.50462949 -0.21428065 2.83629899 -0.02465786 0.13471179 -0.09463930 -Mo -0.69153649 4.34756865 6.63719901 0.02465786 -0.13471179 0.09463930 -O -2.12420222 0.73268615 7.23842509 0.05210391 0.01065643 0.00060519 -O 2.93729522 3.40060185 2.23507291 -0.05210391 -0.01065643 -0.00060519 -O -2.06723862 3.31517523 8.36815867 -0.06240081 0.05100694 -0.09939492 -O 2.88033162 0.81811277 1.10533933 0.06240081 -0.05100694 0.09939492 -O 0.79321749 2.25356228 6.08919505 -0.00239467 -0.00593235 -0.00627277 -O 0.01987551 1.87972572 3.38430295 0.00239467 0.00593235 0.00627277 -O 0.40472082 0.02094380 1.43363393 0.05955744 0.02549355 0.06299753 -O 0.40837218 4.11234420 8.03986407 -0.05955744 -0.02549355 -0.06299753 -O 0.32987453 4.79978424 2.55275719 0.00524484 -0.10635324 0.07075938 -O 0.48321847 -0.66649624 6.92074081 -0.00524484 0.10635324 -0.07075938 -O 0.74011662 1.52073925 8.93942008 -0.03116112 -0.06712584 0.03758586 -O 0.07297638 2.61254875 0.53407792 0.03116112 0.06712584 -0.03758586 -O 2.48543287 1.08186492 3.81039247 -0.00032270 -0.02468461 0.05690005 -O -1.67233987 3.05142308 5.66310553 0.00032270 0.02468461 -0.05690005 -O 0.30029980 -0.83855757 4.08545549 -0.02125491 -0.01970910 -0.00137784 -O 0.51279320 4.97184557 5.38804251 0.02125491 0.01970910 0.00137784 -24 -Lattice="4.36377723 0.0 0.0 -2.18188862 3.77914225 0.0 0.0 0.0 58.54847847" Properties=species:S:1:pos:R:3:forces:R:3 energy=-45.77498838 dataset=MPtrj pbc="T T T" -Cd -0.00000219 2.51942943 31.10387919 0.00000000 0.00000000 0.00000000 -Cd -0.00000219 2.51942943 45.74104799 0.00000000 0.00000000 -0.00063076 -Cd 2.18189080 1.25971282 23.78531704 0.00000000 0.00000000 -0.00011621 -Cd -0.00000219 2.51942943 1.82963995 0.00000000 0.00000000 0.00000000 -Cd 0.00000000 0.00000000 38.42244134 0.00000000 0.00000000 0.00011621 -Cd 2.18189080 1.25971282 9.14818512 0.00000000 0.00000000 0.00005060 -Cd 0.00000000 0.00000000 53.05957325 0.00000000 0.00000000 -0.00005060 -Cd -0.00000219 2.51942943 16.46671039 0.00000000 0.00000000 0.00063076 -I -0.00000219 2.51942943 36.70123668 0.00000000 0.00000000 0.07945479 -I 0.00000000 0.00000000 0.10754185 0.00000000 0.00000000 0.08439990 -I 0.00000000 0.00000000 22.06386940 0.00000000 0.00000000 0.07852256 -I -0.00000219 2.51942943 10.86930898 0.00000000 0.00000000 -0.07894774 -I 2.18189080 1.25971282 47.46310394 0.00000000 0.00000000 -0.08486439 -I 2.18189080 1.25971282 32.82588537 0.00000000 0.00000000 -0.08487052 -I 2.18189080 1.25971282 54.78098517 0.00000000 0.00000000 -0.07866692 -I 0.00000000 0.00000000 14.74465444 0.00000000 0.00000000 0.08486439 -I 0.00000000 0.00000000 7.42677321 0.00000000 0.00000000 0.07866692 -I 2.18189080 1.25971282 40.14388897 0.00000000 0.00000000 -0.07852256 -I 2.18189080 1.25971282 3.55173806 0.00000000 0.00000000 -0.08439990 -I 0.00000000 0.00000000 44.01885737 0.00000000 0.00000000 0.08518203 -I -0.00000219 2.51942943 25.50652169 0.00000000 0.00000000 -0.07945479 -I -0.00000219 2.51942943 51.33844939 0.00000000 0.00000000 0.07894774 -I 2.18189080 1.25971282 18.18890100 0.00000000 0.00000000 -0.08518203 -I 0.00000000 0.00000000 29.38187300 0.00000000 0.00000000 0.08487052 -9 -Lattice="3.72058476 0.0 0.0 -1.86029238 5.01728716 -1.28143005 0.0 0.05387037 7.22299475" Properties=species:S:1:pos:R:3:forces:R:3 energy=-66.60455233 dataset=MPtrj pbc="T T T" -O 1.86029227 2.58731698 3.71349759 0.00000000 -0.02105048 -0.04438859 -O 0.00000000 2.48384052 2.22806249 0.00000000 0.02105048 0.04438859 -O 0.00000002 3.74956302 5.33736112 0.00000000 -0.10248774 -0.03102506 -O 0.00000000 1.02447411 5.08918191 0.00000000 -0.19016199 0.06353459 -O 1.86029225 1.32159447 0.60419896 0.00000000 0.10248774 0.03102506 -O 1.86029227 4.04668339 0.85237817 0.00000000 0.19016199 -0.06353459 -Ca 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 0.00000000 2.43989212 4.23648697 0.00000000 0.25106436 -0.17548813 -V 1.86029225 2.63126530 1.70508304 0.00000000 -0.25106436 0.17548813 -48 -Lattice="4.75648872 -2.7459112 0.00522708 -1.5715059 2.74251585 15.25991291 -3.17065856 -5.49125341 -0.00188173" Properties=species:S:1:pos:R:3:forces:R:3 energy=-230.00881555 dataset=MPtrj pbc="T T T" -Li 0.00575107 -3.66217367 5.14715527 -0.00581190 -0.00266420 0.02120108 -Li -1.57959995 -0.91620756 5.14523410 -0.00489208 -0.00083580 0.02215763 -Li 1.59109407 -0.91652209 5.14808393 -0.00615757 -0.00264451 0.02171962 -Li -3.16498048 -3.66190365 5.14409052 -0.00477278 -0.00054251 0.02145387 -Li 0.01027813 -3.66284704 10.12813314 -0.00201246 -0.00126509 -0.03795392 -Li -1.57531073 -0.91700872 10.12607120 -0.00225040 0.00115872 -0.03732595 -Li 1.59563216 -0.91720007 10.12917628 -0.00113714 -0.00042922 -0.03680960 -Li -3.16063317 -3.66267949 10.12512852 -0.00206146 -0.00013275 -0.03686094 -Li 1.59249596 -4.57727929 7.63405596 -0.00078986 0.00052503 0.00267195 -Li 0.00690816 -1.83152920 7.63190720 -0.00070792 0.00047753 0.00242094 -Li 3.17782892 -1.83164591 7.63498782 -0.00080390 0.00062437 0.00279040 -Li -1.57842733 -4.57716312 7.63094771 -0.00076368 0.00048812 0.00249772 -Li 1.58947122 -4.57418367 2.69375694 0.01033203 0.00052185 -0.02761283 -Li 0.00264891 -1.83170961 2.69137495 0.00651972 -0.01501059 -0.02681856 -Li 3.17495960 -1.82784926 2.69450565 0.01591677 0.00427618 -0.02595246 -Li -1.58318144 -4.57702342 2.69030914 0.00607676 -0.00844750 -0.02725864 -Li -3.15842793 -1.83247856 12.60246711 0.00445776 0.00806032 -0.00730702 -Li 0.01139897 -1.83448096 12.60316483 -0.00393311 -0.00655462 -0.00786593 -Li -1.57305947 0.91373697 12.60476331 0.00231455 0.01242744 0.00123647 -Li -1.57376664 -4.58047421 12.60460920 -0.00745017 -0.01228322 -0.00182118 -Ni -0.00872219 -3.69179009 15.13160613 0.00369709 0.07119699 -0.01494384 -Ni -1.56233225 -0.88588875 15.12938084 -0.02985605 -0.07182137 -0.01834847 -Ni 1.57271341 -0.94775000 15.14385136 0.05098790 0.09479767 -0.03614791 -Ni -3.14303127 -3.63179523 15.13489443 -0.09817273 -0.15477845 -0.01536102 -O -3.14900649 -1.81506002 14.58267780 0.03040877 0.04254146 0.01782565 -O -0.00273264 -1.85414514 14.57915649 0.00214691 -0.02025964 0.05857785 -O -1.56524594 0.93330947 14.58798820 0.05303822 0.05938802 0.02821868 -O -1.58563299 -4.60225748 14.58534743 -0.01485516 -0.01743240 0.03694453 -F 0.00685040 -3.66189160 7.04059004 -0.00068853 0.00034962 0.04132585 -F -1.57874969 -0.91609593 7.03845805 -0.00064990 0.00058380 0.04166338 -F 1.59215965 -0.91626786 7.04154340 -0.00084691 0.00026646 0.04117900 -F -3.16408191 -3.66169944 7.03750176 -0.00074057 0.00067942 0.04109771 -F 0.01181640 -3.66439433 12.02129066 -0.00312319 -0.00878238 -0.05007192 -F -1.57351707 -0.91735109 12.01942818 0.00279649 0.00916894 -0.04901974 -F 1.59718360 -0.91869350 12.02238279 -0.00053712 -0.00621783 -0.05311395 -F -3.15863983 -3.66327926 12.01849430 0.00555038 0.00630430 -0.04697546 -F 0.00377116 -3.66812373 2.12920908 0.00521897 0.01383715 0.01856193 -F 3.18293846 -3.65565428 2.13108347 -0.02223878 -0.01599334 0.02221748 -F 1.58855380 -0.92276789 2.13103620 0.00626335 0.01419916 0.01968189 -F 1.59620770 -6.40182646 2.13076206 -0.01491538 -0.01350956 0.01431134 -F 1.59027035 -4.57749743 4.57310976 0.00695106 0.00528595 0.03173227 -F 0.00396351 -1.83247537 4.57129348 0.00470953 0.00284265 0.03079141 -F 3.17534024 -1.83212236 4.57423296 0.00645191 0.00493059 0.03069342 -F -1.58120975 -4.57808255 4.57043548 0.00479524 0.00218544 0.03083143 -F 1.59530478 -4.57809479 9.53953056 0.00079241 0.00064675 -0.01172930 -F 0.00969582 -1.83233168 9.53740238 0.00009165 0.00018096 -0.01086124 -F 3.18062519 -1.83248043 9.54044792 0.00057302 0.00092574 -0.01210020 -F -1.57561806 -4.57795726 9.53642918 0.00007829 0.00073436 -0.01154345 -29 -Lattice="5.239491 -7.36675 0.0 5.239491 7.36675 0.0 -5.118197 0.0 7.451532" Properties=species:S:1:pos:R:3:forces:R:3 energy=-77.57188632 dataset=MPtrj pbc="T T T" -Mg 1.60685928 -2.19356031 4.40214901 -0.00392782 0.10889059 -0.11311135 -Mg 3.42437402 4.78506510 0.02928452 0.00149664 0.01107464 -0.00886830 -Mg 3.79573644 2.93545097 2.37405064 -0.00591790 -0.03953620 0.03086044 -Mg 5.32142076 0.00000000 7.39681540 0.19463691 -0.00000000 0.27054679 -Mg -1.38236017 -2.94309029 5.09672121 -0.00276927 0.00649490 -0.00861665 -Mg 1.60685928 2.19356031 4.40214901 -0.00392782 -0.10889059 -0.11311135 -Mg 5.67724317 -2.07794654 0.01789858 -0.01072523 -0.00083635 -0.00289297 -Mg 3.42437402 -4.78506510 0.02928452 0.00149664 -0.01107464 -0.00886830 -Mg -0.33152257 0.00000000 5.34328495 0.04967020 0.00000000 -0.00913077 -Mg 1.53924324 5.02103683 2.99486013 -0.00159336 -0.00565856 -0.00946262 -Mg 5.67724317 2.07794654 0.01789858 -0.01072523 0.00083635 -0.00289297 -Mg 3.79573644 -2.93545097 2.37405064 -0.00591790 0.03953620 0.03086044 -Mg -3.30345186 0.00000000 4.86941968 -0.01407436 0.00000000 0.00233380 -Mg -1.38236017 2.94309029 5.09672121 -0.00276927 -0.00649490 -0.00861665 -Mg 4.69101624 0.00000000 2.18334359 -0.15702854 -0.00000000 -0.00296757 -Mg 1.53924324 -5.02103683 2.99486013 -0.00159336 0.00565856 -0.00946262 -Al 4.41541409 1.38091939 4.77225170 0.01781666 0.01077547 0.01411243 -Al 1.08867765 -4.60435135 6.06523408 -0.00514419 0.02469815 -0.03156760 -Al -0.88681716 -1.34811525 2.73941416 0.26880059 0.11246277 -0.09947048 -Al 0.98998555 2.68296298 1.38920401 0.01144019 -0.29550649 0.08567985 -Al 2.47383440 0.00000000 6.16906373 0.00266630 0.00000000 0.02501191 -Al -0.88681716 1.34811525 2.73941416 0.26880059 -0.11246277 -0.09947048 -Al 7.56241909 0.00000000 1.40789246 -0.03986992 -0.00000000 -0.00658520 -Al 1.08867765 4.60435135 6.06523408 -0.00514419 -0.02469815 -0.03156760 -Al 2.88544245 -1.33484773 0.02557366 -0.14668303 0.18304372 0.19943692 -Al 4.41541409 -1.38091939 4.77225170 0.01781666 -0.01077547 0.01411243 -Al 2.88544245 1.33484773 0.02557366 -0.14668303 -0.18304372 0.19943692 -Al 0.98998555 -2.68296298 1.38920401 0.01144019 0.29550649 0.08567985 -Cr 1.60813901 0.00000000 2.23532547 -0.28158716 0.00000000 -0.39140830 -25 -Lattice="6.98176344 0.16112889 -1.00272529 -2.47699054 6.1820457 -2.28251047 -0.20835916 0.04400897 9.79704683" Properties=species:S:1:pos:R:3:forces:R:3 energy=-149.81249516 dataset=MPtrj pbc="T T T" -Nd 6.55645343 0.76281307 2.40374720 -0.03297520 0.00160839 -0.03952937 -Nd -0.20897259 5.86201686 6.02021400 -0.04138288 0.04253449 0.00688403 -S 4.76360211 4.08614893 2.47744996 -0.09804866 -0.01595281 0.00645338 -S 0.58231033 5.70431735 -0.03498845 0.01508239 -0.09514501 -0.08748398 -S 3.76141202 6.03959118 -2.84775400 0.00613135 0.07183181 -0.02246302 -S 0.42019176 2.10497829 6.14415942 -0.01931245 -0.06374114 -0.03253224 -N 3.62754632 3.82984534 3.62850771 -0.01948773 -0.02481484 0.03625478 -N 0.87034928 4.10004914 -0.14071104 -0.01033660 -0.10548152 0.02889060 -O 4.11839293 4.88082238 1.43151295 -0.01315402 0.03415975 -0.07086868 -O 5.17303261 2.76688746 1.98537660 0.02103336 -0.05922339 -0.04265941 -O -1.11194994 4.65275169 4.12318604 0.05067794 -0.00140382 0.00341788 -O 1.72682715 6.28003450 0.67116567 0.00778621 0.10936860 -0.01791005 -O -0.67070952 5.83640308 0.71564816 -0.03887988 0.05386457 0.01560054 -O 0.46177268 6.20251640 -1.41765884 -0.03222138 0.01007067 0.02442993 -O -2.37054134 5.39416400 7.06344932 0.04878838 -0.03447118 -0.00017445 -O -0.39566332 1.04886657 0.95086591 -0.01402207 -0.02744465 -0.02341370 -O 2.27220678 6.12632847 6.12894821 0.00276169 0.05620754 0.00428573 -O 3.53739352 5.17788516 -1.65430834 0.04183179 -0.01109019 0.02289962 -O 0.44758319 3.56413831 6.35309476 0.05507205 -0.03008845 -0.01050614 -O 6.07954148 1.80351754 4.64805302 0.06248962 0.04594738 0.00554866 -O 1.41459932 1.68188107 5.04230277 0.07219939 -0.01481986 0.12577509 -O 0.83675268 1.41057342 7.37802368 -0.08385922 0.01085516 0.01695308 -O 3.70821258 1.74538508 -1.15100081 0.08073082 0.00077714 0.01201594 -O 1.05709732 2.53835619 2.97946625 0.02371772 0.04837092 0.08250778 -O 3.33622076 0.63680330 6.17392720 -0.08462263 -0.00191955 -0.04437598 -10 -Lattice="3.54183224 0.0 0.0 0.0 7.20831426 -2.63997146 0.0 -0.17732194 10.31161514" Properties=species:S:1:pos:R:3:forces:R:3 energy=-62.01300542 dataset=MPtrj pbc="T T T" -Fe 2.65637418 0.79776171 0.59099244 0.00000000 -0.05372184 0.13174829 -Fe 0.88545806 6.23323061 7.08065124 0.00000000 0.05372184 -0.13174829 -Te 2.65637418 1.97207689 4.42787290 0.00000000 0.10059732 -0.14965265 -Te 0.88545806 5.05891543 3.24377078 0.00000000 -0.10059732 0.14965265 -Te 2.65637418 0.31460352 8.31482641 0.00000000 -0.16123896 0.01609266 -Te 0.88545806 6.71638880 -0.64318273 0.00000000 0.16123896 -0.01609266 -Te 0.88545806 3.65242657 7.33248654 0.00000000 0.11762981 -0.22946888 -Te 2.65637418 3.37856575 0.33915714 0.00000000 -0.11762981 0.22946888 -Ta 0.88545806 2.31444640 2.18869590 0.00000000 0.01256719 -0.02982881 -Ta 2.65637418 4.71654592 5.48294778 0.00000000 -0.01256719 0.02982881 -80 -Lattice="6.35403173 0.0 0.0 0.0 11.6091766 0.0 0.0 0.0 26.55928606" Properties=species:S:1:pos:R:3:forces:R:3 energy=-367.25111211 dataset=MPtrj pbc="T T T" -Cu 4.38985870 9.95124246 19.91946455 0.00971389 -0.00801376 0.00000000 -Cu 1.72620437 4.12376110 13.22463025 -0.02513308 -0.02486346 -0.01304953 -Cu 1.96417303 1.65793414 6.63982152 -0.00971389 0.00801376 0.00000000 -Cu 4.90322024 1.68082720 13.22463025 -0.02513308 0.02486346 -0.01304953 -Cu 1.45081149 9.92834940 13.33465581 0.02513308 -0.02486346 0.01304953 -Cu 4.62782736 7.48541550 13.33465581 0.02513308 0.02486346 0.01304953 -Cu 1.72620437 4.12376110 0.05501278 -0.02513308 -0.02486346 0.01304953 -Cu 5.14118889 4.14665416 6.63982152 -0.00971389 -0.00801376 0.00000000 -Cu 4.62782736 7.48541550 26.50427328 0.02513308 0.02486346 -0.01304953 -Cu 4.90322024 1.68082720 0.05501278 -0.02513308 0.02486346 0.01304953 -Cu 1.21284284 7.46252244 19.91946455 0.00971389 0.00801376 0.00000000 -Cu 1.45081149 9.92834940 26.50427328 0.02513308 -0.02486346 -0.01304953 -P 0.89631808 5.23948539 11.41602812 -0.01102296 -0.01015111 0.00188856 -P 2.60431008 0.60705557 4.75996109 0.00037448 -0.00117412 -0.00548638 -P 2.14190260 1.51156309 16.09177530 0.00192099 -0.01001180 -0.00114731 -P 5.31891847 4.29302521 23.74715379 0.00192099 0.01001180 0.00114731 -P 4.06528389 0.79190176 15.11906110 0.00003755 -0.00497650 0.00337704 -P 5.45771365 6.36969121 15.14325794 0.01102296 0.01015111 -0.00188856 -P 5.46576370 6.59649006 11.44022496 -0.00003755 -0.00497650 -0.00337704 -P 5.46576370 6.59649006 1.83941807 -0.00003755 -0.00497650 0.00337704 -P 4.07333394 0.56510291 11.41602812 -0.01102296 0.01015111 0.00188856 -P 5.45771365 6.36969121 24.69567115 0.01102296 0.01015111 0.00188856 -P 0.88826803 5.01268654 15.11906110 0.00003755 0.00497650 0.00337704 -P 4.21212913 10.09761351 2.81213227 -0.00192099 0.01001180 -0.00114731 -P 2.14190260 1.51156309 23.74715379 0.00192099 -0.01001180 0.00114731 -P 0.89631808 5.23948539 1.86361491 -0.01102296 -0.01015111 -0.00188856 -P 2.28069779 11.04407369 24.69567115 0.01102296 -0.01015111 0.00188856 -P 4.21212913 10.09761351 10.46751076 -0.00192099 0.01001180 0.00114731 -P 0.57270578 6.41164387 18.03960412 -0.00037448 -0.00117412 -0.00548638 -P 0.57270578 6.41164387 21.79932497 -0.00037448 -0.00117412 0.00548638 -P 5.78132595 5.19753273 4.75996109 0.00037448 0.00117412 -0.00548638 -P 2.60431008 0.60705557 8.51968194 0.00037448 -0.00117412 0.00548638 -P 2.28874784 10.81727484 1.83941807 -0.00003755 0.00497650 0.00337704 -P 4.07333394 0.56510291 1.86361491 -0.01102296 0.01015111 -0.00188856 -P 1.03511326 7.31615139 10.46751076 -0.00192099 -0.01001180 0.00114731 -P 2.28874784 10.81727484 11.44022496 -0.00003755 0.00497650 -0.00337704 -P 5.78132595 5.19753273 8.51968194 0.00037448 0.00117412 0.00548638 -P 3.74972165 11.00212103 18.03960412 -0.00037448 0.00117412 -0.00548638 -P 1.03511326 7.31615139 2.81213227 -0.00192099 -0.01001180 -0.00114731 -P 5.31891847 4.29302521 16.09177530 0.00192099 0.01001180 -0.00114731 -P 4.06528389 0.79190176 24.71986799 0.00003755 -0.00497650 -0.00337704 -P 2.28069779 11.04407369 15.14325794 0.01102296 -0.01015111 -0.00188856 -P 3.74972165 11.00212103 21.79932497 -0.00037448 0.00117412 0.00548638 -P 0.88826803 5.01268654 24.71986799 0.00003755 0.00497650 -0.00337704 -S 4.28457462 5.92207700 9.84324059 0.00332483 0.00201101 -0.00287821 -S 1.10755875 11.49168790 3.43640244 0.00332483 -0.00201101 0.00287821 -S 3.86792112 10.50836905 8.43922643 0.00023448 0.00884624 0.00559654 -S 5.82271236 7.66089169 16.74315746 0.01288986 0.00895519 0.00044763 -S 3.86792112 10.50836905 4.84041660 0.00023448 0.00884624 -0.00559654 -S 2.48611061 1.10080755 18.12005963 -0.00023448 -0.00884624 -0.00559654 -S 2.06945711 5.68709960 23.12288362 -0.00332483 -0.00201101 -0.00287821 -S 2.64569650 9.75287321 23.09577163 0.01288986 -0.00895519 -0.00044763 -S 0.69090526 6.90539585 4.84041660 0.00023448 -0.00884624 -0.00559654 -S 4.28457462 5.92207700 3.43640244 0.00332483 0.00201101 0.00287821 -S 3.70833523 1.85630339 3.46351443 -0.01288986 0.00895519 0.00044763 -S 3.70833523 1.85630339 9.81612860 -0.01288986 0.00895519 -0.00044763 -S 1.10755875 11.49168790 9.84324059 0.00332483 -0.00201101 -0.00287821 -S 5.24647298 0.11748870 23.12288362 -0.00332483 0.00201101 -0.00287821 -S 2.64569650 9.75287321 16.74315746 0.01288986 -0.00895519 0.00044763 -S 0.53131937 3.94828491 9.81612860 -0.01288986 -0.00895519 -0.00044763 -S 5.24647298 0.11748870 16.71604547 -0.00332483 0.00201101 0.00287821 -S 2.06945711 5.68709960 16.71604547 -0.00332483 -0.00201101 0.00287821 -S 0.69090526 6.90539585 8.43922643 0.00023448 -0.00884624 0.00559654 -S 5.66312647 4.70378075 18.12005963 -0.00023448 0.00884624 -0.00559654 -S 2.48611061 1.10080755 21.71886946 -0.00023448 -0.00884624 0.00559654 -S 5.82271236 7.66089169 23.09577163 0.01288986 0.00895519 -0.00044763 -S 5.66312647 4.70378075 21.71886946 -0.00023448 0.00884624 0.00559654 -S 0.53131937 3.94828491 3.46351443 -0.01288986 -0.00895519 0.00044763 -Cl 4.01185405 3.84906279 0.21457911 -0.02654855 -0.00277025 -0.00193043 -Cl 0.83483818 1.95552551 13.06506392 -0.02654855 0.00277025 0.00193043 -Cl 2.84791940 3.81743800 6.63982152 0.02180364 -0.00652729 0.00000000 -Cl 2.34217768 7.76011381 26.34470695 0.02654855 0.00277025 0.00193043 -Cl 5.51919355 9.65365109 13.49422214 0.02654855 -0.00277025 -0.00193043 -Cl 0.32909646 9.62202630 19.91946455 -0.02180364 -0.00652729 0.00000000 -Cl 5.51919355 9.65365109 26.34470695 0.02654855 -0.00277025 0.00193043 -Cl 3.50611233 7.79173860 19.91946455 -0.02180364 0.00652729 0.00000000 -Cl 2.34217768 7.76011381 13.49422214 0.02654855 0.00277025 -0.00193043 -Cl 0.83483818 1.95552551 0.21457911 -0.02654855 0.00277025 -0.00193043 -Cl 4.01185405 3.84906279 13.06506392 -0.02654855 -0.00277025 0.00193043 -Cl 6.02493527 1.98715030 6.63982152 0.02180364 0.00652729 0.00000000 -18 -Lattice="-4.79228739 -5.07345076 5.26969357 -4.79228739 5.07345076 -5.26969357 4.79228739 -5.07345076 -5.26969357" Properties=species:S:1:pos:R:3:forces:R:3 energy=-97.74915125 dataset=MPtrj pbc="T T T" -Nd -4.79228734 -2.99627129 -2.82092762 0.00000000 -0.07905480 -0.13252658 -Nd -0.00000005 -2.07717947 -2.44876595 0.00000000 0.07905480 0.13252658 -Nd 0.00000000 -2.07717952 -8.09062114 0.00000000 0.07905480 -0.13252658 -Nd -4.79228739 -2.99627124 2.82092757 0.00000000 -0.07905480 0.13252658 -Nd -2.01365226 -3.20799761 -5.26969357 -0.10189009 -0.00310445 0.00000000 -Nd -2.77863513 -1.86545315 0.00000000 0.10189009 0.00310445 0.00000000 -Nd 2.01365231 -3.20799756 -5.26969362 0.10189009 -0.00310445 0.00000000 -Nd -6.80593970 -1.86545320 0.00000005 -0.10189009 0.00310445 0.00000000 -Nd -1.78102807 -5.07345071 -1.86215188 0.06151605 0.00000000 0.05839013 -Nd -3.01125932 -0.00000005 -3.40754169 -0.06151605 -0.00000000 -0.05839013 -Nd -3.01125937 0.00000000 -7.13184540 -0.06151605 0.00000000 0.05839013 -Nd -1.78102802 -5.07345076 1.86215183 0.06151605 -0.00000000 -0.05839013 -Co 0.00000000 -6.62324334 0.00000000 0.00000000 0.02805852 0.00000000 -Co 0.00000000 -3.52365818 0.00000000 0.00000000 -0.02805852 0.00000000 -Co 0.00000000 -5.07345076 -4.11100789 0.00000000 0.00000000 -0.16941348 -Co -4.79228739 -0.00000000 -1.15868568 0.00000000 -0.00000000 0.16941348 -Sn 0.00000000 0.00000000 -5.26969357 0.00000000 0.00000000 0.00000000 -Sn 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -21 -Lattice="6.14304471 0.0 0.08332649 0.0 8.43309801 0.0 0.07360462 0.0 5.76435874" Properties=species:S:1:pos:R:3:forces:R:3 energy=-163.17721533 dataset=MPtrj pbc="T T T" -Sm 1.02209714 2.10827450 5.41689684 -0.00088093 0.00000000 -0.04816171 -Sm 2.65477692 6.32482351 2.79171915 -0.00157363 0.00000000 -0.03100006 -Sm 3.46880446 2.10827450 3.28125301 0.00922929 0.00000000 0.07734944 -Sm 5.76795863 6.32482351 0.24513938 -0.00222558 0.00000000 -0.03286590 -Tm -0.02660829 -0.00066326 2.88084769 -0.01725363 0.03629659 0.02560605 -Tm -0.02660829 4.21721227 2.88084769 -0.01725363 -0.03629659 0.02560605 -Tm 2.99446810 -0.19194347 -0.00049073 -0.01018670 -0.00021863 -0.01620524 -Tm 2.99446810 4.40849247 -0.00049073 -0.01018670 0.00021863 -0.01620524 -Mg 4.52697174 2.10827450 0.46120997 -0.07763381 0.00000000 -0.00164823 -O 0.36735912 6.32482351 3.68533275 -0.04537878 0.00000000 -0.01194017 -O 1.17431178 4.87621250 1.10785475 0.03449288 0.01650891 0.04084157 -O 1.17431178 7.77343452 1.10785475 0.03449288 -0.01650891 0.04084157 -O 1.91859467 3.83492045 3.90090820 0.05004295 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0.92163966 -H 3.65358232 2.16781423 0.61040062 -1.20895179 1.95939636 -0.92163966 -H 0.01764511 6.23920740 -0.06739780 0.69331502 0.32694194 -1.04082678 -H 3.47287135 0.36961473 7.49791199 0.74973273 0.18997169 -0.86528832 -H 0.02260167 2.49301962 9.22425837 -0.23797452 -0.26300479 0.03471133 -H 2.39068339 3.90772421 -0.86986930 0.23797452 0.26300479 -0.03471133 -H 0.74299156 2.49056502 0.29788107 0.22583351 0.28651887 0.66917719 -H 1.67029350 3.91017881 8.05650800 -0.22583351 -0.28651887 -0.66917719 -H 2.08252197 3.22452999 1.78546420 -0.26019880 -0.52964054 -0.30075415 -H 0.33076309 3.17621384 6.56892487 0.26019880 0.52964054 0.30075415 -H 1.27143846 4.42167818 2.15261339 -0.64699105 0.88503579 0.12157935 -H 1.14184660 1.97906565 6.20177568 0.64699105 -0.88503579 -0.12157935 -H -1.82271631 2.09878139 5.05342857 -1.43325672 -0.41187917 0.12118145 -H -0.93466643 4.31216606 4.34487537 1.43325672 0.41187917 -0.12118145 -H 2.39563995 0.16153643 8.42178687 -0.69331502 -0.32694194 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-0.00000000 0.00000000 0.00000000 -Li 1.90979700 0.00000000 2.19489400 0.00000000 -0.00000000 -0.00000000 -Li 0.00000000 0.00000000 4.38978800 0.00000000 -0.00000000 0.00000000 -W 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -4 -Lattice="-8.00125881 -0.0 -4.61952896 -8.8270999 0.10802571 6.04992768 -5.66037671 9.06487187 0.5650022" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.4460034 dataset=MPtrj pbc="T T T" -Zr -4.00062940 0.00000000 -2.30976448 0.00000000 -0.00000000 0.00000000 -Cu 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -Rh -5.88297259 0.00000000 -3.39653583 -0.15964064 -0.00000000 -0.09216857 -Rh -2.11828622 0.00000000 -1.22299313 0.15964064 0.00000000 0.09216857 -8 -Lattice="4.96710812 0.0 0.0 0.0 6.89317872 0.0 0.0 0.0 3.35713067" Properties=species:S:1:pos:R:3:forces:R:3 energy=-57.29293648 dataset=MPtrj pbc="T T T" -C 2.53438357 4.13657422 1.90345683 -0.27380490 0.35697190 0.08202731 -C -0.05082951 2.75660450 0.22489150 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0.00000000 0.00000000 -0.00760248 -0.00000000 -Y 3.52734000 -3.99765380 0.00000000 0.00000000 0.00760248 -0.00000000 -Y 3.52734000 3.99765380 4.60198500 0.00000000 -0.00760248 -0.00000000 -Y 3.52734000 0.00000000 4.60198500 0.00000000 0.00000000 -0.00000000 -Y 3.52734000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -Si 2.02552208 1.50345756 2.30099250 -0.04022495 -0.00568318 -0.00000000 -Si 5.02915792 1.50345756 6.90297750 0.04022495 -0.00568318 -0.00000000 -Si 6.46507806 0.00000000 2.30099250 -0.00255146 0.00000000 -0.00000000 -Si 5.02915792 -1.50345756 6.90297750 0.04022495 0.00568318 -0.00000000 -Si 0.58960194 0.00000000 6.90297750 0.00255146 0.00000000 -0.00000000 -Si 2.02552208 -1.50345756 2.30099250 -0.04022495 0.00568318 -0.00000000 -N 4.21967924 0.00000000 6.90297750 0.01172143 0.00000000 -0.00000000 -N 3.21158311 -4.69091626 6.90297750 0.03099909 -0.00014349 -0.00000000 -N 3.21158311 4.69091626 6.90297750 0.03099909 0.00014349 -0.00000000 -N 3.84309689 -4.69091626 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-4.91051817 4.94446092 -5.15213384 4.91051817 -4.94446092 -5.15213384" Properties=species:S:1:pos:R:3:forces:R:3 energy=-120.9318075 dataset=MPtrj pbc="T T T" -Y -3.10201297 -2.07937479 -5.15213389 -0.24433442 0.07461809 0.00000000 -Y -1.80850520 -2.86508613 0.00000005 0.24433442 -0.07461809 0.00000000 -Y -1.80850515 -7.02383576 0.00000000 0.24433442 0.07461809 0.00000000 -Y -3.10201302 2.07937484 -5.15213384 -0.24433442 -0.07461809 -0.00000000 -Y -4.91051822 -1.88991739 -1.93730902 0.00000000 0.36317337 -0.01328470 -Y 0.00000005 -3.05454353 -3.21482482 0.00000000 -0.36317337 0.01328470 -Y -0.00000000 -3.05454348 -7.08944292 0.00000000 -0.36317337 -0.01328470 -Y -4.91051817 -1.88991744 1.93730908 -0.00000000 0.36317337 0.01328470 -Y -2.99423309 -4.94446087 -3.01788172 0.06038506 -0.00000000 -0.30603309 -Y -1.91628508 -0.00000005 -2.13425212 -0.06038506 -0.00000000 0.30603309 -Y -1.91628513 0.00000000 -8.17001551 -0.06038506 0.00000000 -0.30603309 -Y -2.99423304 -4.94446092 3.01788167 0.06038506 -0.00000000 0.30603309 -Co -6.09896846 0.00000000 0.00000000 0.32407185 -0.00000000 0.00000000 -Co -3.72206788 0.00000000 0.00000000 -0.32407185 -0.00000000 0.00000000 -Co 0.00000000 -4.94446092 -1.14145690 -0.00000000 0.00000000 0.43417863 -Co -4.91051817 0.00000000 -4.01067694 0.00000000 0.00000000 -0.43417863 -Co 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Bi 0.00000000 0.00000000 -5.15213384 0.00000000 -0.00000000 0.00000000 -6 -Lattice="3.70391242 0.0 0.0 0.0 3.70391242 0.0 0.0 0.0 11.95296483" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.76125945 dataset=MPtrj pbc="T T T" -Zn 2.77793431 0.92597810 2.98824121 0.00000000 0.00000000 0.00000000 -Zn 0.92597810 2.77793431 8.96472362 0.00000000 0.00000000 0.00000000 -Cl 0.92597810 0.92597810 4.36244716 0.00000000 0.00000000 -0.03395912 -Cl 2.77793431 2.77793431 7.59051767 0.00000000 0.00000000 0.03395912 -Cl 2.77793431 2.77793431 1.61403526 0.00000000 0.00000000 0.03395912 -Cl 0.92597810 0.92597810 10.33892957 0.00000000 0.00000000 -0.03395912 -25 -Lattice="4.27356267 5.66082449 -3.61922491 4.3280457 -5.65915902 -3.553154 0.23589665 0.04599074 -7.57051484" Properties=species:S:1:pos:R:3:forces:R:3 energy=-179.57168047 dataset=MPtrj pbc="T T T" -Cs 4.52999882 2.80080335 -9.20717554 0.02442443 0.04127364 -0.04701075 -Cs 4.34710093 -3.22501898 -5.51038333 0.00877498 0.01753282 -0.04150537 -Ca 4.35216595 5.57957939 -9.59510135 0.07872455 -0.01974349 0.08518222 -Tm 4.61106860 -2.78683785 -9.36449625 0.11766870 0.04256080 0.01937510 -Tm 4.28779215 3.28434818 -5.45665154 -0.02790692 0.00734000 0.07451031 -W 2.78653822 0.02316858 -7.49950565 -0.03572409 -0.16668090 -0.06110792 -W 6.01143826 0.10876418 -7.27432337 0.08218255 -0.12401017 0.08458109 -W 6.15684264 -0.03170075 -11.06479989 0.08013380 0.15765211 -0.08806093 -W 2.59703265 0.10684056 -3.71834287 -0.19843329 0.08812510 -0.05834861 -O 2.85004117 0.68393526 -9.41872180 -0.03776809 -0.00048854 -0.17516730 -O 6.05211499 -0.69633880 -5.36557275 -0.00868286 -0.00588606 0.14692166 -O 6.10603629 0.63658681 -9.24988194 -0.05297774 0.00869998 -0.03225994 -O 2.57701903 -0.61504138 -5.54059242 -0.03412241 -0.00338208 0.16262381 -O 6.96916843 -1.61101129 -10.40422485 -0.08895936 -0.04928538 0.03297260 -O 1.72726003 1.64947494 -4.33431858 -0.01757760 -0.14133023 0.03727429 -O 1.84349919 -1.50871934 -8.08806340 0.06604429 0.02659855 0.01699207 -O 7.02131166 1.57681183 -6.60187070 0.03430056 0.04258595 -0.00007847 -O 4.56902179 -1.17383803 -7.81256432 0.05747041 -0.09030867 -0.00285876 -O 4.24867798 1.25856940 -6.89719679 -0.00763844 0.15936338 0.02017775 -O 4.37691840 -1.14161894 -10.78532610 0.00244034 0.05340378 -0.11683569 -O 4.39864620 1.17230659 -4.04022957 -0.05932363 -0.00603990 0.05314163 -O 1.40720820 1.35132600 -7.03343675 -0.02617914 0.02505378 -0.02370143 -O 7.50962423 -1.12273070 -7.59776370 0.01122227 -0.06257152 0.01924838 -O 7.53904312 1.14757422 -11.51654089 -0.01762692 -0.07954693 0.00929675 -O 1.21971672 -1.10086756 -3.28781098 0.04953362 0.07908398 -0.11536249 -32 -Lattice="4.95410879 -0.00557524 -0.09963528 -0.0095797 7.64002853 -0.00227516 -0.12527043 -0.00227739 9.46729467" Properties=species:S:1:pos:R:3:forces:R:3 energy=-234.88863214 dataset=MPtrj pbc="T T T" -Ca 4.83487083 2.88602139 7.70232711 0.02709258 -0.00662962 0.00406891 -Ca -0.07948957 6.75920820 6.37422211 0.03475628 0.07321917 -0.04183454 -Ca -0.00842828 4.66384502 1.64592090 -0.01393580 0.02591262 -0.07123421 -Ca 4.88779314 0.90167598 3.04947913 0.00511471 0.02923750 0.00465833 -Si 2.47898877 5.67437077 8.56818333 0.03380003 0.01512050 0.02607841 -Si 2.56782546 5.77089433 3.86447713 -0.11047116 -0.18599689 0.05005010 -Si 2.32186148 1.95671449 0.76512662 -0.03119912 0.01442779 -0.12557230 -B 2.61137591 0.75834311 7.71411293 -0.01400727 0.01013318 -0.02435243 -B 2.10164956 4.50839209 6.27733000 0.02136839 0.00116310 -0.00625946 -B 2.11519690 6.92343718 1.56092130 -0.00515488 0.00805815 0.05240815 -B 2.72614752 3.04423102 3.13924325 -0.02957042 0.01195054 0.01805480 -B 2.37345865 1.92162056 5.50923293 -0.01139323 0.01932054 -0.02923269 -O 1.26517021 0.97507596 5.26200424 -0.08440108 0.03737276 -0.02795799 -O 3.66882965 4.62812583 8.91902259 0.04075526 -0.01319049 0.02604547 -O 3.70663863 6.85844968 4.22502894 0.16379173 0.03536932 0.06331442 -O 1.19416100 3.06785215 0.42151467 -0.06958308 -0.04976907 -0.01257140 -O 1.16332995 0.76222666 7.54828845 -0.03442976 0.01072178 0.06588974 -O 3.55047709 4.59581723 6.50838195 0.02190302 0.03665188 -0.05842621 -O 3.57430061 6.88102176 1.78536158 0.04187731 -0.08462228 -0.02284694 -O 1.28112025 3.01216904 2.90273850 -0.04382739 -0.04183540 0.02720629 -O 1.69031848 3.10359719 6.11171210 -0.01428958 0.01911183 0.01697202 -O 3.14439626 7.02210880 7.87930920 -0.01866688 -0.00862906 -0.00519579 -O 3.27770723 4.41302173 3.27165571 0.00559472 -0.05056009 0.00671559 -O 1.57496876 0.62383975 1.37909135 -0.00337771 -0.07811595 0.01505253 -O 3.06134769 1.57091472 8.88244175 -0.02347103 0.10455847 -0.05831786 -O 1.65114877 5.37707774 5.17834084 0.06753583 0.01510783 0.04121372 -O 1.73143431 6.05138818 0.43547501 -0.00917335 0.01149266 0.06323691 -O 3.10119194 2.19573062 4.27269669 0.02975386 0.01929476 -0.05299843 -O 3.28661409 1.33604793 6.51294435 -0.01229715 0.01205599 0.00286728 -O 1.38477095 5.02269021 7.49462349 0.04709197 -0.03517711 0.04358695 -O 1.44739808 6.35821046 2.78612451 0.02330887 0.02534797 -0.00218043 -O 3.42156435 2.49069468 1.89881496 -0.03449566 0.01889763 0.01156110 -24 -Lattice="6.18660745 0.19196054 -3.12638095 0.75371549 5.11881504 -3.58991964 0.57900281 -0.6746796 10.24628283" Properties=species:S:1:pos:R:3:forces:R:3 energy=-144.06290679 dataset=MPtrj pbc="T T T" -Ca 1.59900909 2.57635313 5.77539791 0.08243887 -0.01237777 -0.00673109 -Ca 5.92031666 2.05974285 -2.24541567 -0.08243887 0.01237777 0.00673109 -B 2.85168944 2.96226550 -1.42328806 -0.11926618 -0.01994982 0.02324601 -B 4.66763631 1.67383048 4.95327030 0.11926618 0.01994982 -0.02324601 -B 0.93602670 4.35875110 -0.78808357 -0.11969773 0.00122140 0.06050010 -B 6.58329905 0.27734488 4.31806581 0.11969773 -0.00122140 -0.06050010 -O 6.69659853 4.11137554 0.88999184 0.01951291 -0.11497622 0.06309988 -O 0.82272722 0.52472044 2.63999040 -0.01951291 0.11497622 -0.06309988 -O 6.55462414 4.65861498 -5.26652299 -0.03822859 0.00267881 0.00744704 -O 0.96470161 -0.02251900 8.79650523 0.03822859 -0.00267881 -0.00744704 -O 6.20002760 4.41248788 -2.75885167 -0.04411820 0.05323268 -0.04622985 -O 1.31929815 0.22360810 6.28883391 0.04411820 -0.05323268 0.04622985 -O 1.73347468 3.18175597 -0.51430770 0.12765782 -0.08427444 -0.05153512 -O 5.78585726 1.45434020 4.04428681 -0.12765782 0.08427444 0.05153512 -O 2.53816561 3.53542669 -2.70889295 -0.02400576 0.05345100 0.01413459 -O 4.98116014 1.10066929 6.23887519 0.02400576 -0.05345100 -0.01413459 -O 4.19320209 3.31351625 -1.02653892 0.16351404 0.01003287 -0.07915938 -O 3.32612366 1.32257973 4.55652116 -0.16351404 -0.01003287 0.07915938 -O 4.26631890 3.05837491 5.14710272 -0.02451763 0.11153787 0.05613101 -O 3.25300685 1.57772107 -1.61712048 0.02451763 -0.11153787 -0.05613101 -O 2.44697208 2.96775952 2.47018922 0.03433214 0.06276916 -0.04207447 -O 5.07235367 1.66833646 1.05979302 -0.03433214 -0.06276916 0.04207447 -O 3.04617404 4.05843285 2.43920110 0.00850957 0.02159516 0.01445515 -O 4.47315171 0.57766313 1.09078114 -0.00850957 -0.02159516 -0.01445515 -20 -Lattice="5.25004448 0.0 0.0 0.0 6.63810765 -1.86009629 0.0 0.17799186 8.83793543" Properties=species:S:1:pos:R:3:forces:R:3 energy=-148.21945556 dataset=MPtrj pbc="T T T" -Ba -0.04276959 1.83722328 5.08966963 0.10730686 0.15193997 0.06302570 -Ba 2.58225265 4.97887623 1.88816951 0.10730686 -0.15193997 -0.06302570 -Ca 2.59085406 5.16282129 6.35957056 -0.18167078 0.08553793 0.01556631 -Ca -0.03416818 1.65327822 0.61826858 -0.18167078 -0.08553793 -0.01556631 -C 0.03153003 5.00083948 -0.39903078 -0.73305682 -0.49519337 0.35916989 -C 2.60581815 1.67390271 2.77051932 1.17268014 0.08423011 -0.16905523 -C 2.65655227 1.81526003 7.37686992 -0.73305682 0.49519337 -0.35916989 -C -0.01920409 5.14219680 4.20731982 1.17268014 -0.08423011 0.16905523 -O 4.70914631 4.13253445 0.39868881 0.49799905 0.08397438 -0.32984284 -O 3.95503748 5.10065518 4.30023491 -1.19267928 -0.12049960 0.45005133 -O 1.33001524 1.71544433 2.67760423 -1.19267928 0.12049960 -0.45005133 -O 3.35352072 2.42474503 2.00835349 0.03921014 -0.32848158 -0.13007473 -O 0.72849848 4.39135448 4.96948565 0.03921014 0.32848158 0.13007473 -O 1.92343659 0.97267446 8.04684008 -0.20414149 -0.23333841 0.22560552 -O 2.08412407 2.68356506 6.57915033 0.49799905 -0.08397438 0.32984284 -O 3.94043816 1.80168601 7.47038695 0.67341895 -0.17931684 0.31692975 -O 3.18321049 0.90863153 3.64135235 -0.17906677 -0.15797013 0.23191208 -O 4.54845883 5.84342505 -1.06900094 -0.20414149 0.23333841 -0.22560552 -O 1.31541592 5.01441350 -0.49254781 0.67341895 0.17931684 -0.31692975 -O 0.55818825 5.90746798 3.33648679 -0.17906677 0.15797013 -0.23191208 -4 -Lattice="-8.86017449 3e-08 -5.11542413 -9.17992957 -0.04476011 5.66925617 -5.99226826 8.97130808 0.14806419" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.3630837 dataset=MPtrj pbc="T T T" -Mn 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -Al -6.58275054 0.00000002 -3.80055280 0.04629456 -0.00000000 0.02672817 -Al -2.27742395 0.00000001 -1.31487133 -0.04629456 0.00000000 -0.02672817 -Fe -4.43008725 0.00000001 -2.55771207 0.00000000 -0.00000000 0.00000000 -18 -Lattice="7.79058898 -0.03341345 -0.01698632 -1.71391221 2.66121687 4.15206157 -0.64719113 -3.06844478 4.1464192" Properties=species:S:1:pos:R:3:forces:R:3 energy=-103.5931335 dataset=MPtrj pbc="T T T" -Li -0.54624398 -0.15913176 2.07420272 0.00504522 0.01668923 -0.00423874 -Li 0.42321479 -1.37199689 4.86569967 0.03548076 0.01031398 0.00891056 -Li 1.17670657 0.11691038 6.91880681 0.01088333 0.01254744 -0.01327057 -Li 2.44511805 0.55273799 3.02624462 -0.04819417 -0.00351920 -0.00171312 -Li 2.98436759 -0.99337935 5.25524983 0.04819417 0.00351920 0.00171312 -Li 4.25277907 -0.55755174 1.36268764 -0.01088333 -0.01254744 0.01327057 -Li 5.00627085 0.93135553 3.41579478 -0.03548076 -0.01031398 -0.00891056 -Li 5.97572962 -0.28150960 6.20729173 -0.00504522 -0.01668923 0.00423874 -Cr 0.19204939 1.54816151 4.38609249 -0.07727485 -0.00819526 0.01826353 -Cr 5.23743625 -1.98880287 3.89540196 0.07727485 0.00819526 -0.01826353 -O -1.47185270 1.20743006 4.90892074 -0.08443988 -0.03372994 -0.00354057 -O 0.43123282 1.65963054 2.60089948 0.01943976 -0.00627071 -0.04087031 -O 1.47326016 0.35032546 4.90582923 0.02840033 -0.00809357 0.00478039 -O 2.57709212 0.42748170 0.89937333 0.00377943 0.00928290 0.01626975 -O 2.85239352 -0.86812306 7.38212112 -0.00377943 -0.00928290 -0.01626975 -O 3.95622548 -0.79096682 3.37566522 -0.02840033 0.00809357 -0.00478039 -O 4.99825282 -2.10027190 5.68059497 -0.01943976 0.00627071 0.04087031 -O 6.90133834 -1.64807142 3.37257371 0.08443988 0.03372994 0.00354057 -20 -Lattice="0.00854713 -0.12009241 7.30192926 -1.93823321 7.7812851 -0.12971402 -8.74682485 -0.09119098 1.78094873" Properties=species:S:1:pos:R:3:forces:R:3 energy=-77.05676211 dataset=MPtrj pbc="T T T" -Pb -4.82811443 6.02223952 5.55670073 0.27074098 -0.10082237 -0.13833777 -Pb -5.84839650 1.54776219 3.39646324 -0.27074098 0.10082237 0.13833777 -Pb -9.21109628 4.83874216 6.68719601 -0.27580472 -0.67867194 -0.45867748 -Pb -1.46541465 2.73125955 2.26596796 0.27580472 0.67867194 0.45867748 -Pb -8.24286706 0.96135644 7.05749521 -0.29213984 0.64120585 0.12529670 -Pb -2.43364387 6.60864527 1.89566876 0.29213984 -0.64120585 -0.12529670 -Cl -2.67655873 4.40109572 6.88968028 -0.02481845 0.31727791 -0.10499536 -Cl -7.99995220 3.16890599 2.06348369 0.02481845 -0.31727791 0.10499536 -Cl -4.22050801 3.95795179 2.95647925 0.01242902 -0.20739462 -0.22685468 -Cl -6.45600292 3.61204992 5.99668472 -0.01242902 0.20739462 0.22685468 -Cl -1.82357959 0.54332587 7.05340859 0.14695122 -0.02011798 -0.07361431 -Cl -8.85293134 7.02667584 1.89975538 -0.14695122 0.02011798 0.07361431 -Cl -3.21590886 0.32677515 3.02039543 -0.05338582 0.11423010 -0.11103021 -Cl -7.46060207 7.24322656 5.93276854 0.05338582 -0.11423010 0.11103021 -O -9.68582064 4.81787984 4.47960427 -0.22113114 -0.18852752 0.31611410 -O -0.99069029 2.75212187 4.47355970 0.22113114 0.18852752 -0.31611410 -O -4.91001316 1.85832204 1.27545377 0.24013151 0.15016519 0.15217249 -O -5.76649777 5.71167967 7.67771020 -0.24013151 -0.15016519 -0.15217249 -F -8.43992187 0.96206160 4.44998468 0.04067642 -0.16724553 0.09853299 -F -2.23658906 6.60794011 4.50317929 -0.04067642 0.16724553 -0.09853299 -45 -Lattice="-7.2330436 -0.0 -7.2330436 7.2330436 -7.2330436 -0.0 -7.2330436 -7.2330436 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-194.22463424 dataset=MPtrj pbc="T T T" -Al -0.00754927 -3.60897253 -3.60897253 -0.02814367 0.02814367 0.02814367 -Al -3.60897253 -0.00754927 -3.60897253 0.02814367 -0.02814367 0.02814367 -Al -3.60897253 -3.60897253 -0.00754927 0.02814367 0.02814367 -0.02814367 -Al -0.00754927 -0.00754927 -0.00754927 -0.02814367 -0.02814367 -0.02814367 -Al -4.66720131 -2.75583409 -2.75583402 -0.00103300 0.00110326 0.00110326 -Al -6.18236402 -8.09373138 -2.75583402 0.00103300 -0.00110326 0.00110326 -Al 1.05067951 -2.75583409 -0.86068778 0.00103300 0.00110326 -0.00110326 -Al 2.56584222 -8.09373138 -0.86068778 -0.00103300 -0.00110326 -0.00110326 -Al -2.75583402 -2.75583409 -4.66720131 0.00110326 0.00110326 -0.00103300 -Al -8.09373138 -2.75583409 -6.18236409 -0.00110326 0.00110326 0.00103300 -Al -2.75583409 -8.09373138 -6.18236409 0.00110326 -0.00110326 0.00103300 -Al -8.09373131 -8.09373138 -4.66720131 -0.00110326 -0.00110326 -0.00103300 -Al -2.75583402 -4.66720138 -2.75583402 0.00110326 -0.00103300 0.00110326 -Al 4.47720951 -6.18236409 -0.86068778 0.00110326 0.00103300 -0.00110326 -Al -8.09373131 -6.18236409 -2.75583402 -0.00110326 0.00103300 0.00110326 -Al -0.86068778 -4.66720138 -0.86068778 -0.00110326 -0.00103300 -0.00110326 -Al -2.56508514 -11.71318379 -4.48014012 -0.00160831 -0.00270113 -0.00270113 -Al -1.05143659 -6.36942528 -4.48014012 0.00160831 0.00270113 -0.00270113 -Al -8.28448026 -11.71318379 -6.36942528 0.00160831 -0.00270113 0.00270113 -Al -9.79812881 -6.36942528 -6.36942528 -0.00160831 0.00270113 0.00270113 -Al -4.48014019 -11.71318379 -2.56508521 -0.00270113 -0.00270113 -0.00160831 -Al 0.86361839 -11.71318379 -1.05143659 0.00270113 -0.00270113 0.00160831 -Al -4.48014012 -6.36942528 -1.05143659 -0.00270113 0.00270113 0.00160831 -Al 0.86361832 -6.36942528 -2.56508521 0.00270113 0.00270113 -0.00160831 -Al -4.48014012 -9.79812881 -4.48014012 -0.00270113 -0.00160831 -0.00270113 -Al -11.71318379 -8.28448026 -6.36942528 -0.00270113 0.00160831 0.00270113 -Al 0.86361839 -8.28448026 -4.48014012 0.00270113 0.00160831 -0.00270113 -Al -6.36942528 -9.79812881 -6.36942528 0.00270113 -0.00160831 0.00270113 -Al -1.80826090 -9.04130450 -3.83294054 0.00000000 -0.00000000 0.00428584 -Al -9.04130450 -9.04130450 -7.01662486 0.00000000 -0.00000000 -0.00428584 -Al -1.80826090 -11.06598414 -1.80826090 0.00000000 0.00428584 0.00000000 -Al -1.80826090 -7.01662486 -1.80826090 0.00000000 -0.00428584 0.00000000 -Al -3.83294054 -9.04130450 -1.80826090 0.00428584 -0.00000000 0.00000000 -Al 0.21641874 -9.04130450 -1.80826090 -0.00428584 -0.00000000 0.00000000 -Al -5.42478270 -5.42478270 -3.41027330 -0.00000000 -0.00000000 -0.01719627 -Al 1.80826090 -5.42478270 -0.20624850 0.00000000 -0.00000000 0.01719627 -Al -5.42478270 -3.41027330 -5.42478270 0.00000000 -0.01719627 0.00000000 -Al -5.42478270 -7.43929210 -5.42478270 0.00000000 0.01719627 0.00000000 -Al -3.41027330 -5.42478270 -5.42478270 -0.01719627 -0.00000000 0.00000000 -Al -7.43929210 -5.42478270 -5.42478270 0.01719627 -0.00000000 0.00000000 -Al -1.80826090 -1.80826090 -1.80826090 0.00000000 -0.00000000 0.00000000 -V -7.23299572 -3.61656961 -3.61656961 0.00703045 -0.00703045 -0.00703045 -V -3.61656961 -7.23299572 -3.61656961 -0.00703045 0.00703045 -0.00703045 -V 3.61647392 -3.61656961 0.00004781 -0.00703045 -0.00703045 0.00703045 -V 0.00004781 -7.23299572 0.00004781 0.00703045 0.00703045 0.00703045 -5 -Lattice="4.131861 0.0 0.0 0.0 4.131861 0.0 -2.06593 -2.06593 4.875725" Properties=species:S:1:pos:R:3:forces:R:3 energy=-30.17435329 dataset=MPtrj pbc="T T T" -Ca 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.03522039 -Si 0.00000041 0.00000041 3.99565664 -0.00000004 -0.00000004 -0.36990339 -Si 2.06593076 0.00000026 2.52426035 0.00000003 0.00000003 0.31296006 -Si 0.00000026 2.06593076 2.52426035 0.00000003 0.00000003 0.31296006 -Ir 2.06593065 2.06593065 1.43014766 -0.00000002 -0.00000002 -0.22079634 -12 -Lattice="9.30260983 0.0 0.0 0.0 5.79286296 -0.0 0.0 0.0 5.33936329" Properties=species:S:1:pos:R:3:forces:R:3 energy=-30.10433656 dataset=MPtrj pbc="T T T" -Mg 1.52032487 1.02794718 4.00452247 -0.02838990 0.05803379 -0.00000000 -Mg 3.13098004 3.92437866 4.00452247 0.02838990 0.05803379 -0.00000000 -Mg 1.52032487 4.76491578 1.33484082 -0.02838990 -0.05803379 0.00000000 -Mg 3.13098004 1.86848430 1.33484082 0.02838990 -0.05803379 0.00000000 -Mg 6.17162979 3.92437866 4.00452247 -0.02838990 0.05803379 -0.00000000 -Mg 7.78228496 1.02794718 4.00452247 0.02838990 0.05803379 -0.00000000 -Mg 6.17162979 1.86848430 1.33484082 -0.02838990 -0.05803379 0.00000000 -Mg 7.78228496 4.76491578 1.33484082 0.02838990 -0.05803379 0.00000000 -Sb 0.00000000 4.04160790 4.00452247 0.00000000 0.09984983 -0.00000000 -Sb 0.00000000 1.75125506 1.33484082 0.00000000 -0.09984983 0.00000000 -Sb 4.65130491 1.14517642 4.00452247 0.00000000 0.09984983 -0.00000000 -Sb 4.65130491 4.64768654 1.33484082 0.00000000 -0.09984983 0.00000000 -8 -Lattice="6.07764602 1.04733028 0.0 -2.13180847 5.78706031 0.0 0.0 0.0 4.05342417" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.90423991 dataset=MPtrj pbc="T T T" -Mg -0.90363840 5.68021725 1.01335604 -0.00222935 0.02927311 0.00000000 -Mg 2.67953266 2.40699049 1.01335604 -0.02646593 -0.01270588 0.00000000 -Mg 1.97640000 5.69331556 1.01335604 -0.06350217 0.03666299 0.00000000 -Mg 0.79000785 3.87994676 3.04006813 -0.02820437 0.07325282 0.00000000 -Mg 5.08543596 1.84038531 3.04006813 -0.07754100 -0.01220071 0.00000000 -Mg 3.86669044 4.60195604 3.04006813 0.02894064 -0.01670888 0.00000000 -Zn -0.49180830 2.56207576 1.01335604 -0.06479906 0.03741175 0.00000000 -B 2.78072999 0.67267519 3.04006813 0.23380125 -0.13498520 0.00000000 -2 -Lattice="3.885332 0.0 0.0 0.0 3.885332 0.0 0.0 0.0 3.885332" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.33844384 dataset=MPtrj pbc="T T T" -Pr 1.94266600 1.94266600 1.94266600 -0.00000000 0.00000000 0.00000000 -Cd 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -4 -Lattice="-7.92548934 0.0 -4.57578358 -8.67703009 -0.00042941 5.8774903 -5.53397072 8.8894849 0.43355162" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.37371837 dataset=MPtrj pbc="T T T" -Mg 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -Si -3.96274467 0.00000000 -2.28789179 0.00000000 -0.00000000 -0.00000000 -Ru -5.86598571 0.00000000 -3.38672856 1.93562100 -0.00000000 1.11753135 -Ru -2.05950363 0.00000000 -1.18905502 -1.93562100 0.00000000 -1.11753135 -58 -Lattice="5.6728478 0.00068553 23.16717933 2.83132791 4.87253245 22.46874485 -0.00299985 0.00498607 23.16791669" Properties=species:S:1:pos:R:3:forces:R:3 energy=-423.8986799 dataset=MPtrj pbc="T T T" -Al -0.00066490 -0.00063880 -0.00175101 0.06624187 0.03423343 -0.03070801 -Al 1.40154353 0.46958312 8.99390049 0.02841576 0.24019501 1.82883933 -Al 2.83673305 0.00009250 11.58058647 -0.02778279 -0.01619078 0.00009499 -Al 2.83305602 2.87492025 20.23821791 0.02489742 0.35320730 1.87224303 -Al 1.43444418 0.47282647 20.58316859 -0.04620033 0.24373019 1.88807161 -Al 4.23536478 0.47063164 20.58289970 0.08514429 0.24991276 1.88705147 -Al 2.83474194 1.70911578 23.50976686 -0.05490565 -0.07255189 -0.28269805 -Al 2.84406937 2.20631647 26.93998078 -0.01297754 -0.27796549 -1.88611588 -Al 2.83877640 2.68266271 30.28420891 0.01067688 0.22844391 1.55004421 -Al 5.67084105 2.87668577 31.81609265 -0.00464332 0.29687551 1.82071354 -Al 4.26950482 0.47403925 32.17837328 -0.05446084 0.27204764 2.11920356 -Al 2.83067156 3.16740515 33.69844349 0.00233442 0.09749319 0.67055429 -Al 5.66998672 1.70851148 35.09154724 0.01821063 -0.02606241 -0.25588343 -Al 4.25305909 4.41664594 36.62551288 -0.41683202 -0.50887882 -1.85377779 -Al 2.83167404 1.97555835 36.97611560 -0.02190357 0.17249016 -1.95098502 -Al 5.66918790 2.20263046 38.54146311 -0.00674162 -0.38602819 -2.66526410 -Al 5.66841136 2.67883539 41.86633080 0.00629678 0.20530062 1.40643112 -Al 5.66772805 3.16826167 45.28304311 -0.01820419 0.07587179 0.60329632 -Al 4.24558747 4.41160870 48.22042679 0.32559907 -0.29371283 -1.74294315 -Al 7.08807320 4.41447137 48.19727881 -0.40550629 -0.51993077 -1.97694700 -Al 5.66153143 1.98394234 48.56846028 0.12521553 0.04984906 -1.79219665 -Al 7.07947717 4.41951359 59.79302452 0.37668973 -0.51090661 -1.85301234 -K 2.82970799 4.04523350 39.82554673 0.00253766 -0.00696507 -0.05890819 -K 6.40480302 4.48157751 51.44519217 -0.10349136 -0.06556067 -0.03626515 -O 1.48461905 0.93378908 12.58846067 0.54723196 -0.21412882 0.72113383 -O 2.83565048 0.46054367 14.79681038 0.01989600 0.09416176 0.57586858 -O 1.44354017 1.95366078 19.54801825 -0.84043334 0.32210132 -1.05630119 -O 2.83393363 1.45214517 21.72058894 0.00559412 -0.18175447 -1.29056492 -O 1.34670437 0.93642373 24.17389550 -0.52619539 -0.20112897 0.73782804 -O 2.83124752 3.48789658 23.80469675 -0.00452694 0.69566749 0.60344457 -O 4.32162752 0.93260804 24.17102633 0.51994279 -0.20354714 0.73235718 -O 2.83764245 0.43547938 26.45034243 0.10207846 1.02058633 0.87401090 -O 4.28482221 2.92471066 26.08947797 -0.74581467 -0.28372732 1.05517465 -O 5.66741813 0.45876712 26.38456077 -0.02370640 0.06373889 0.54105005 -O 2.82582474 2.43475495 28.60765167 -0.08080582 -0.00283078 0.30900542 -O 1.38588899 1.95716015 31.13449654 0.88066611 0.36314613 -1.04982945 -O 2.82317100 4.44039070 30.77245740 -0.04642142 -1.03453569 -0.88784749 -O 4.27780021 1.94639765 31.12999958 -0.80096282 0.25914175 -1.07331081 -O 2.83269656 1.38687107 33.41942824 0.02127120 -0.64753248 -0.67028331 -O 4.32150038 3.94403534 33.05042931 0.45098634 0.14417683 -0.82910948 -O 5.67014314 1.45237723 33.30427842 -0.01992710 -0.20138078 -1.32363508 -O 2.83078370 3.42695912 35.50847379 -0.00053447 0.12931069 0.90416516 -O 5.66855953 3.48723821 35.38967240 0.00142571 0.72166772 0.58697679 -O 4.18353826 0.93681333 35.75614360 -0.54729736 -0.21511368 0.72613089 -O 4.21491096 2.92814934 37.67411904 0.81739634 -0.29468141 1.16317606 -O 5.67060335 0.43233344 38.03192254 0.01312715 1.08425540 0.96548983 -O 7.12260645 2.92594025 37.67371944 -0.79960294 -0.30154072 1.14975222 -O 5.66880228 2.43763736 40.18229344 0.00130119 0.16191412 1.12411808 -O 2.82911146 4.41767148 42.42586816 -0.01780857 -0.08028842 -0.48758934 -O 4.22129168 1.95655437 42.71562443 0.81861411 0.32823359 -1.04090460 -O 5.66699940 4.43935416 42.35894354 -0.01427436 -1.09436601 -0.85323454 -O 4.17561596 3.94716860 44.63470465 -0.44892409 0.14347210 -0.76030567 -O 5.66907801 1.38659582 45.00179178 -0.00802887 -0.61245223 -0.65193535 -O 7.15859675 3.94476503 44.63398206 0.44706629 0.15160315 -0.76135975 -O 5.66866968 3.42796381 47.09073254 0.00270117 0.14188322 0.97869936 -O 7.05581009 2.93024531 49.25996707 0.81853359 -0.20779139 1.05011277 -O 5.66586881 4.41791431 54.00740429 0.02091355 -0.06436142 -0.53402999 -O 7.01244017 3.94751583 56.21960840 -0.46209205 0.18120419 -0.78909211 -30 -Lattice="6.50746751 -0.1187561 -0.61885527 -0.53465169 6.63849404 -2.46538589 0.08743331 0.2321344 8.05362575" Properties=species:S:1:pos:R:3:forces:R:3 energy=-181.97943944 dataset=MPtrj pbc="T T T" -Yb 5.21975979 4.96499851 -2.17610478 -0.06630974 0.00492466 -0.05478770 -Yb 0.84048934 1.78687383 7.14548937 0.06630974 -0.00492466 0.05478770 -P 1.79826009 5.23321837 5.96202741 0.30707255 -0.08663795 -0.40699803 -P 4.26198904 1.51865397 -0.99264282 -0.30707255 0.08663795 0.40699803 -H 2.18254155 4.98447975 4.58524496 -0.03192137 0.17353901 0.57381353 -H 3.87770758 1.76739259 0.38413963 0.03192137 -0.17353901 -0.57381353 -H 4.28304711 4.52736818 3.03960800 0.09059544 0.04735386 0.08782249 -H 1.77720202 2.22450416 1.92977659 -0.09059544 -0.04735386 -0.08782249 -H 5.17083879 3.38480690 3.73251578 -0.04165516 -0.05378505 0.09328761 -H 0.88941034 3.36706544 1.23686881 0.04165516 0.05378505 -0.09328761 -H 3.08042739 5.07858185 0.94363016 0.11085165 0.22288148 0.02719087 -H 2.97982174 1.67329049 4.02575443 -0.11085165 -0.22288148 -0.02719087 -H 2.92935630 6.02535501 2.24939824 0.00845554 -0.01056283 -0.06183717 -H 3.13089283 0.72651733 2.71998635 -0.00845554 0.01056283 0.06183717 -C 5.83721541 1.15124156 2.96769105 -0.10025405 -0.50304284 -0.72243629 -C 0.22303372 5.60063078 2.00169354 0.10025405 0.50304284 0.72243629 -O 0.75727542 6.22947130 -2.11330183 0.19863565 -0.27104166 0.17651036 -O 5.30297371 0.52240104 7.08268642 -0.19863565 0.27104166 -0.17651036 -O 3.02493125 5.21799493 -1.30422474 -0.38792883 -0.05035690 0.07006851 -O 3.03531788 1.53387741 6.27360933 0.38792883 0.05035690 -0.07006851 -O 0.96156996 3.99772031 6.36943059 0.24978473 0.39928679 0.05501774 -O 5.09867917 2.75415203 -1.40004600 -0.24978473 -0.39928679 -0.05501774 -O -0.02367095 5.02229100 0.99694581 0.13188007 0.21683220 0.64947240 -O 6.08392008 1.72958134 3.97243878 -0.13188007 -0.21683220 -0.64947240 -O 5.57412871 0.56141928 1.97487905 0.31140530 0.73314373 1.21248486 -O 0.48612042 6.19045306 2.99450554 -0.31140530 -0.73314373 -1.21248486 -O 4.87030359 4.30244025 3.81031075 -0.03384860 0.02084520 -0.11803937 -O 1.18994554 2.44943209 1.15907384 0.03384860 -0.02084520 0.11803937 -O 3.47262440 5.33955425 1.81276900 -0.06068575 -0.04902072 -0.23222737 -O 2.58762473 1.41231809 3.15661559 0.06068575 0.04902072 0.23222737 -6 -Lattice="4.36125207 0.0 0.28006962 0.0 5.68195248 0.0 1.02128099 0.0 5.08368637" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.15565574 dataset=MPtrj pbc="T T T" -Ag 2.65770162 2.87134480 2.68331760 -0.03841894 -0.06586567 0.08036471 -Ag 4.87877860 2.11271664 5.12238020 -0.28088927 -0.07382529 -0.08158507 -Ag 0.50375446 4.95369288 0.24137579 0.28088927 -0.07382529 0.08158507 -Ag 2.72483144 0.03036856 2.68043839 0.03841894 -0.06586567 -0.08036471 -S 1.35107205 1.40813510 1.26196261 0.14485251 0.13969096 -0.14857791 -S 4.03146101 4.24911134 4.10179338 -0.14485251 0.13969096 0.14857791 -41 -Lattice="4.86658736 8.42105842 0.00198646 -4.87253829 8.42429103 0.00036695 0.00097465 0.00110675 7.08859292" Properties=species:S:1:pos:R:3:forces:R:3 energy=-273.62701843 dataset=MPtrj pbc="T T T" -Si -2.78076333 5.23120166 1.74924017 -0.17422385 0.32173205 -0.08885549 -Si -1.69653642 13.51291166 5.34262117 0.04651879 0.04948648 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-0.01692214 -0.09195824 -O -2.80107599 6.30692384 0.47024189 -0.01601588 -0.04655434 0.14603961 -O -2.01909931 9.23891172 6.61584752 0.03130000 0.09982395 0.04249159 -O -1.98712269 9.20147939 4.03452577 -0.00240100 0.05775958 -0.06930183 -O -1.70692063 11.85018604 5.32760251 0.02889118 0.10574751 0.01338878 -O -1.60847449 11.21199677 1.76433754 -0.02483299 -0.06030817 0.01883417 -O -1.42746417 4.35702100 1.60738382 0.23256584 -0.21899031 -0.03065563 -O -1.02506439 7.02703204 5.37668089 0.03394707 -0.09495225 -0.00376744 -O -0.72579235 13.97887760 6.61777240 0.03912452 -0.08034578 0.00586981 -O -0.71473967 4.02940314 5.37628072 0.03892477 0.06339210 0.00485723 -O -0.77462181 13.97014067 4.03099618 0.02970829 -0.03200599 -0.02065426 -O -0.37911605 7.47564738 1.60516020 -0.32671662 -0.13019913 -0.04494225 -O 0.00168120 0.00094623 5.07860585 0.00659224 0.03176498 0.02734232 -O -0.01868520 16.79998442 1.51872874 0.00206035 0.00169020 0.05590253 -O 0.31724185 9.44724371 5.32798514 -0.15574739 -0.05050289 0.01342408 -O 0.80279913 2.84958381 0.47432136 0.04105940 -0.03689522 0.10868337 -O 0.82228841 9.85130848 1.76438432 0.06651257 0.00560579 0.01877721 -O 0.77790359 12.63259718 1.76397933 -0.03281182 0.02863897 0.01906247 -O 0.86355453 2.73946908 2.99967837 -0.02397271 -0.03211754 -0.03099916 -O 1.38192509 12.39966617 5.33100833 0.14039234 -0.12557558 0.01327482 -O 1.73202275 5.79509890 5.37735612 -0.10710210 0.00239921 0.01174038 -O 1.80948053 5.01749148 1.61207553 -0.00186684 0.10794053 -0.03199362 -O 2.00099454 7.68804307 0.47295855 -0.04170061 0.09695546 0.10537131 -O 2.06724963 7.79370290 2.99428501 -0.02986222 0.03517872 -0.06129616 -O 2.74667552 10.53173157 4.03131682 -0.03489348 -0.00594508 -0.05325736 -O 2.73628585 10.47999817 6.61570743 -0.08401563 -0.00658532 0.04191894 -76 -Lattice="10.413346 0.0 0.0 0.0 10.413346 0.0 0.0 0.0 10.413346" Properties=species:S:1:pos:R:3:forces:R:3 energy=-427.0693614 dataset=MPtrj pbc="T T T" -Mn 3.48565931 3.48565931 3.48565931 -0.00683808 -0.00683808 -0.00683808 -Mn 1.72101369 6.92768669 8.69233231 0.00683808 0.00683808 -0.00683808 -Mn 6.92768669 8.69233231 1.72101369 0.00683808 -0.00683808 0.00683808 -Mn 8.69233231 1.72101369 6.92768669 -0.00683808 0.00683808 0.00683808 -Mn 6.22926358 6.22926358 6.22926358 -0.01375309 -0.01375309 -0.01375309 -Mn 9.39075542 4.18408242 1.02259058 0.01375309 0.01375309 -0.01375309 -Mn 4.18408242 1.02259058 9.39075542 0.01375309 -0.01375309 0.01375309 -Mn 1.02259058 9.39075542 4.18408242 -0.01375309 0.01375309 0.01375309 -Be 0.19632281 2.24415937 3.91348121 0.00648133 0.00596305 0.00863496 -Be 5.01035019 8.16918663 9.12015421 -0.00648133 -0.00596305 0.00863496 -Be 10.21702319 7.45083237 1.29319179 -0.00648133 0.00596305 -0.00863496 -Be 3.91348121 0.19632281 2.24415937 0.00863496 0.00648133 0.00596305 -Be 5.40299581 2.96251363 6.49986479 0.00648133 -0.00596305 -0.00863496 -Be 9.12015421 5.01035019 8.16918663 0.00863496 -0.00648133 -0.00596305 -Be 1.29319179 10.21702319 7.45083237 -0.00863496 -0.00648133 0.00596305 -Be 6.49986479 5.40299581 2.96251363 -0.00863496 0.00648133 -0.00596305 -Be 2.24415937 3.91348121 0.19632281 0.00596305 0.00863496 0.00648133 -Be 7.45083237 1.29319179 10.21702319 0.00596305 -0.00863496 -0.00648133 -Be 2.96251363 6.49986479 5.40299581 -0.00596305 -0.00863496 0.00648133 -Be 8.16918663 9.12015421 5.01035019 -0.00596305 0.00863496 -0.00648133 -Tl 0.51033726 0.51033726 0.51033726 0.01619428 0.01619428 0.01619428 -Tl 4.69633574 9.90300874 5.71701026 -0.01619428 -0.01619428 0.01619428 -Tl 9.90300874 5.71701026 4.69633574 -0.01619428 0.01619428 -0.01619428 -Tl 5.71701026 4.69633574 9.90300874 0.01619428 -0.01619428 -0.01619428 -Tl 8.50472547 8.50472547 8.50472547 -0.00247512 -0.00247512 -0.00247512 -Tl 7.11529353 1.90862053 3.29805247 0.00247512 0.00247512 -0.00247512 -Tl 1.90862053 3.29805247 7.11529353 0.00247512 -0.00247512 0.00247512 -Tl 3.29805247 7.11529353 1.90862053 -0.00247512 0.00247512 0.00247512 -F 0.11773329 0.75991392 3.42324171 0.00446063 -0.02252026 -0.07754341 -F 5.08893971 9.65343208 8.62991471 -0.00446063 0.02252026 -0.07754341 -F 10.29561271 5.96658692 1.78343129 -0.00446063 -0.02252026 0.07754341 -F 3.42324171 0.11773329 0.75991392 -0.07754341 0.00446063 -0.02252026 -F 5.32440629 4.44675908 6.99010429 0.00446063 0.02252026 0.07754341 -F 8.62991471 5.08893971 9.65343208 -0.07754341 -0.00446063 0.02252026 -F 1.78343129 10.29561271 5.96658692 0.07754341 -0.00446063 -0.02252026 -F 6.99010429 5.32440629 4.44675908 0.07754341 0.00446063 0.02252026 -F 0.75991392 3.42324171 0.11773329 -0.02252026 -0.07754341 0.00446063 -F 5.96658692 1.78343129 10.29561271 -0.02252026 0.07754341 -0.00446063 -F 4.44675908 6.99010429 5.32440629 0.02252026 0.07754341 0.00446063 -F 9.65343208 8.62991471 5.08893971 0.02252026 -0.07754341 -0.00446063 -F 2.77143914 5.18708550 4.57374983 -0.00065934 0.00890978 -0.02181100 -F 2.43523386 5.22626050 9.78042283 0.00065934 -0.00890978 -0.02181100 -F 7.64190686 10.39375850 0.63292317 0.00065934 0.00890978 0.02181100 -F 4.57374983 2.77143914 5.18708550 -0.02181100 -0.00065934 0.00890978 -F 7.97811214 0.01958750 5.83959617 -0.00065934 -0.00890978 0.02181100 -F 9.78042283 2.43523386 5.22626050 -0.02181100 0.00065934 -0.00890978 -F 0.63292317 7.64190686 10.39375850 0.02181100 0.00065934 0.00890978 -F 5.83959617 7.97811214 0.01958750 0.02181100 -0.00065934 -0.00890978 -F 5.18708550 4.57374983 2.77143914 0.00890978 -0.02181100 -0.00065934 -F 10.39375850 0.63292317 7.64190686 0.00890978 0.02181100 0.00065934 -F 0.01958750 5.83959617 7.97811214 -0.00890978 0.02181100 -0.00065934 -F 5.22626050 9.78042283 2.43523386 -0.00890978 -0.02181100 0.00065934 -F 0.45983253 8.38372238 2.37134798 0.04185152 0.01977101 -0.00029299 -F 4.74684047 2.02962362 7.57802098 -0.04185152 -0.01977101 -0.00029299 -F 9.95351347 3.17704938 2.83532502 -0.04185152 0.01977101 0.00029299 -F 2.37134798 0.45983253 8.38372238 -0.00029299 0.04185152 0.01977101 -F 5.66650553 7.23629662 8.04199802 0.04185152 -0.01977101 0.00029299 -F 7.57802098 4.74684047 2.02962362 -0.00029299 -0.04185152 -0.01977101 -F 2.83532502 9.95351347 3.17704938 0.00029299 -0.04185152 0.01977101 -F 8.04199802 5.66650553 7.23629662 0.00029299 0.04185152 -0.01977101 -F 8.38372238 2.37134798 0.45983253 0.01977101 -0.00029299 0.04185152 -F 3.17704938 2.83532502 9.95351347 0.01977101 0.00029299 -0.04185152 -F 7.23629662 8.04199802 5.66650553 -0.01977101 0.00029299 0.04185152 -F 2.02962362 7.57802098 4.74684047 -0.01977101 -0.00029299 -0.04185152 -F 1.66766612 2.65313312 4.19252765 0.00344753 -0.02700924 0.05299383 -F 3.53900688 7.76021288 9.39920065 -0.00344753 0.02700924 0.05299383 -F 8.74567988 7.85980612 1.01414535 -0.00344753 -0.02700924 -0.05299383 -F 4.19252765 1.66766612 2.65313312 0.05299383 0.00344753 -0.02700924 -F 6.87433912 2.55353988 6.22081835 0.00344753 0.02700924 -0.05299383 -F 9.39920065 3.53900688 7.76021288 0.05299383 -0.00344753 0.02700924 -F 1.01414535 8.74567988 7.85980612 -0.05299383 -0.00344753 -0.02700924 -F 6.22081835 6.87433912 2.55353988 -0.05299383 0.00344753 0.02700924 -F 2.65313312 4.19252765 1.66766612 -0.02700924 0.05299383 0.00344753 -F 7.85980612 1.01414535 8.74567988 -0.02700924 -0.05299383 -0.00344753 -F 2.55353988 6.22081835 6.87433912 0.02700924 -0.05299383 0.00344753 -F 7.76021288 9.39920065 3.53900688 0.02700924 0.05299383 -0.00344753 -8 -Lattice="5.60958955 0.0 -0.05941788 0.0 3.36024751 0.0 -1.36896793 0.0 3.91144313" Properties=species:S:1:pos:R:3:forces:R:3 energy=-59.71604032 dataset=MPtrj pbc="T T T" -Sc 0.58673845 0.84006188 1.30217070 0.06693741 0.00000000 0.00772649 -Sc 3.65388317 2.52018563 2.54985455 -0.06693741 0.00000000 -0.00772649 -H 2.25157293 2.52018563 0.00121564 0.07254618 -0.00000000 0.12086176 -H 1.98904869 0.84006188 3.85080961 -0.07254618 0.00000000 -0.12086176 -O -0.73016074 0.84006188 3.00028609 0.02406068 -0.00000000 0.03801810 -O 2.08760174 2.52018563 0.96289498 0.07649177 -0.00000000 -0.13586676 -O 2.15301988 0.84006188 2.88913027 -0.07649177 0.00000000 0.13586676 -O 4.97078236 2.52018563 0.85173916 -0.02406068 -0.00000000 -0.03801810 -26 -Lattice="7.25538789 0.05013948 2.93313029 3.42359822 7.62611854 1.26026279 0.03734999 0.20148572 10.35321053" Properties=species:S:1:pos:R:3:forces:R:3 energy=-98.21506412 dataset=MPtrj pbc="T T T" -As 9.54220179 5.78318261 6.34351246 0.03002402 0.02387236 -0.03139649 -As 1.17413431 2.09456113 8.20309115 -0.03002402 -0.02387236 0.03139649 -S 4.27494600 1.91394202 11.82272792 0.02630771 0.00178425 -0.01244279 -S 8.25641415 6.65196635 12.72126150 0.01342642 0.00324147 0.00632557 -S 4.81737275 2.58803632 5.96778689 -0.00334366 0.00310703 -0.00598012 -S 5.89896335 5.28970742 8.57881672 0.00334366 -0.00310703 0.00598012 -S 6.44139010 5.96380172 2.72387569 -0.02630771 -0.00178425 0.01244279 -S 2.45992195 1.22577739 1.82534211 -0.01342642 -0.00324147 -0.00632557 -Cl 4.94253068 5.58746863 6.87827629 0.00194760 -0.00122812 0.00690178 -Cl 8.66105964 6.62043027 10.69983816 0.01599398 -0.02816210 0.00339076 -Cl 5.77380542 2.29027511 7.66832732 -0.00194760 0.00122812 -0.00690178 -Cl 6.23882344 2.70498864 4.58553499 0.00546491 -0.02223955 -0.01891233 -Cl 2.05527646 1.25731347 3.84676545 -0.01599398 0.02816210 -0.00339076 -Cl 4.47751266 5.17275510 9.96106862 -0.00546491 0.02223955 0.01891233 -F 9.57085131 6.73463350 7.84328650 -0.00674107 -0.00370356 0.00525008 -F 3.60973515 4.71255198 4.03993892 -0.01353484 0.00394734 0.01156667 -F 8.23525055 6.80079887 5.70848631 0.00654388 0.00376348 -0.00891720 -F 2.37566131 3.19242247 7.48812722 0.03064003 -0.00061968 -0.01200327 -F 7.10660095 3.16519176 10.50666469 0.01353484 -0.00394734 -0.01156667 -F 2.48108555 1.07694487 8.83811730 -0.00654388 -0.00376348 0.00891720 -F 8.34067479 4.68532127 7.05847639 -0.03064003 0.00061968 0.01200327 -F 2.27868454 4.76787482 1.91380747 -0.00477722 0.01475850 0.00755535 -F 7.22576478 1.05143821 11.84969872 -0.00746000 0.01029584 -0.00641408 -F 8.43765156 3.10986892 12.63279614 0.00477722 -0.01475850 -0.00755535 -F 1.14548479 1.14311024 6.70331711 0.00674107 0.00370356 -0.00525008 -F 3.49057132 6.82630553 2.69690489 0.00746000 -0.01029584 0.00641408 -10 -Lattice="4.77467978 0.00947663 4.2396682 1.91099849 4.37558467 4.23966754 0.01445063 0.00947698 6.38530955" Properties=species:S:1:pos:R:3:forces:R:3 energy=-54.62232035 dataset=MPtrj pbc="T T T" -O 5.00897861 4.35426679 10.29464766 0.10812035 0.00740142 -0.03146824 -O 2.63934465 0.66218381 2.86232550 0.04994258 0.09615948 -0.03149014 -N 1.48977919 0.97712612 3.30515941 -0.02420252 -0.01555088 -0.05298653 -O 3.74670768 2.85945211 11.30553196 -0.05637523 0.09626452 0.01640187 -O 5.74520152 2.29724851 10.57093199 -0.03112766 -0.09018498 0.06014747 -Ag 0.00187117 0.00122665 0.00415168 0.00355582 0.00230817 0.00784599 -N 4.83984431 3.17439767 10.73748194 -0.02415922 -0.01578499 -0.05294082 -O 0.76538670 0.09997950 3.87320884 0.06576912 -0.09015236 0.01646334 -Ag 3.35193606 2.19849627 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-0.00362414 -0.05195754 -Na 4.92642635 7.15014283 2.20957464 0.01403398 -0.00908559 0.04491626 -Na 4.92642635 4.92299677 8.18377153 0.01403398 0.00908559 0.04491626 -Na 5.49534780 1.11357303 2.20957464 -0.01403398 -0.00908559 0.04491626 -Na 5.49534780 10.95956657 8.18377153 -0.01403398 0.00908559 0.04491626 -Na 5.65428402 2.31173072 5.92497799 -0.04293690 -0.00362414 -0.05195754 -Na 5.65428402 9.76140888 11.89917487 -0.04293690 0.00362414 -0.05195754 -P 0.00000000 4.08037058 2.98709844 0.00000000 0.07570363 0.00000000 -P 0.00000000 7.99276902 8.96129533 0.00000000 -0.07570363 0.00000000 -P 1.45205822 0.77368711 7.13368096 -0.03309881 -0.15244255 0.05734278 -P 1.45205822 11.29945249 1.15948408 -0.03309881 0.15244255 0.05734278 -P 2.02186650 5.26288269 1.15948408 0.03309881 0.15244255 0.05734278 -P 2.02186650 6.81025691 7.13368096 0.03309881 -0.15244255 0.05734278 -P 3.47392471 10.11694038 2.98709844 0.00000000 0.07570363 0.00000000 -P 3.47392471 1.95619922 8.96129533 0.00000000 -0.07570363 0.00000000 -P 4.92598293 5.26288269 4.81471281 -0.03309881 0.15244255 -0.05734278 -P 4.92598293 6.81025691 10.78890969 -0.03309881 -0.15244255 -0.05734278 -P 5.49579121 0.77368711 10.78890969 0.03309881 -0.15244255 -0.05734278 -P 5.49579121 11.29945249 4.81471281 0.03309881 0.15244255 -0.05734278 -H 0.00000000 6.03656980 0.00000000 0.00000000 0.00000000 0.00000000 -H 0.00000000 6.03656980 5.97419688 0.00000000 0.00000000 0.00000000 -H 0.18851878 8.83994497 2.24248315 0.22335750 0.06469032 0.04530602 -H 0.18851878 3.23319463 8.21668003 0.22335750 -0.06469032 0.04530602 -H 3.28540594 2.80337517 2.24248315 -0.22335750 0.06469032 0.04530602 -H 3.28540594 9.26976443 8.21668003 -0.22335750 -0.06469032 0.04530602 -H 3.47392471 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -H 3.47392471 0.00000000 5.97419688 0.00000000 0.00000000 0.00000000 -H 3.66244349 9.26976443 9.70591062 0.22335750 -0.06469032 -0.04530602 -H 3.66244349 2.80337517 3.73171374 0.22335750 0.06469032 -0.04530602 -H 6.75933065 3.23319463 9.70591062 -0.22335750 -0.06469032 -0.04530602 -H 6.75933065 8.83994497 3.73171374 -0.22335750 0.06469032 -0.04530602 -O 0.00000000 8.20952510 2.98709844 0.00000000 0.08275877 0.00000000 -O 0.00000000 3.86361450 8.96129533 0.00000000 -0.08275877 0.00000000 -O 0.53672456 3.32151701 4.17068614 -0.00673199 -0.02038757 0.01342842 -O 0.53672456 8.75162259 10.14488302 -0.00673199 0.02038757 0.01342842 -O 0.65194242 0.48006775 1.44740106 0.04955767 -0.09385009 -0.08327169 -O 0.65194242 11.59307185 7.42159794 0.04955767 0.09385009 -0.08327169 -O 0.71612853 2.09658726 7.00148728 -0.04664533 0.06403272 -0.00097889 -O 0.71612853 9.97655234 1.02729040 -0.04664533 -0.06403272 -0.00097889 -O 1.04874786 5.43122222 11.89516081 -0.05559044 -0.01621319 -0.00408972 -O 1.04874786 6.64191738 5.92096392 -0.05559044 0.01621319 -0.00408972 -O 1.09812219 5.16902574 2.51469551 0.01870731 -0.05319189 -0.00220628 -O 1.09812219 6.90411386 8.48889240 0.01870731 0.05319189 -0.00220628 -O 2.37580252 0.86754406 8.48889240 -0.01870731 0.05319189 -0.00220628 -O 2.37580252 11.20559554 2.51469551 -0.01870731 -0.05319189 -0.00220628 -O 2.42517686 0.60534758 5.92096392 0.05559044 0.01621319 -0.00408972 -O 2.42517686 11.46779202 11.89516081 0.05559044 -0.01621319 -0.00408972 -O 2.75779619 3.93998254 1.02729040 0.04664533 -0.06403272 -0.00097889 -O 2.75779619 8.13315706 7.00148728 0.04664533 0.06403272 -0.00097889 -O 2.82198230 6.51663755 1.44740106 -0.04955767 -0.09385009 -0.08327169 -O 2.82198230 5.55650205 7.42159794 -0.04955767 0.09385009 -0.08327169 -O 2.93720015 2.71505279 10.14488302 0.00673199 0.02038757 0.01342842 -O 2.93720015 9.35808681 4.17068614 0.00673199 -0.02038757 0.01342842 -O 3.47392471 2.17295530 2.98709844 0.00000000 0.08275877 0.00000000 -O 3.47392471 9.90018430 8.96129533 0.00000000 -0.08275877 0.00000000 -O 4.01064928 2.71505279 7.77770763 -0.00673199 0.02038757 -0.01342842 -O 4.01064928 9.35808681 1.80351075 -0.00673199 -0.02038757 -0.01342842 -O 4.12586713 6.51663755 4.52679583 0.04955767 -0.09385009 0.08327169 -O 4.12586713 5.55650205 10.50099271 0.04955767 0.09385009 0.08327169 -O 4.19005324 3.93998254 4.94690649 -0.04664533 -0.06403272 0.00097889 -O 4.19005324 8.13315706 10.92110337 -0.04664533 0.06403272 0.00097889 -O 4.52267257 0.60534758 0.05323296 -0.05559044 0.01621319 0.00408972 -O 4.52267257 11.46779202 6.02742985 -0.05559044 -0.01621319 0.00408972 -O 4.57204691 0.86754406 9.43369826 0.01870731 0.05319189 0.00220628 -O 4.57204691 11.20559554 3.45950137 0.01870731 -0.05319189 0.00220628 -O 5.84972724 5.16902574 3.45950137 -0.01870731 -0.05319189 0.00220628 -O 5.84972724 6.90411386 9.43369826 -0.01870731 0.05319189 0.00220628 -O 5.89910157 6.64191738 0.05323296 0.05559044 0.01621319 0.00408972 -O 5.89910157 5.43122222 6.02742985 0.05559044 -0.01621319 0.00408972 -O 6.23172090 2.09658726 10.92110337 0.04664533 0.06403272 0.00097889 -O 6.23172090 9.97655234 4.94690649 0.04664533 -0.06403272 0.00097889 -O 6.29590701 0.48006775 4.52679583 -0.04955767 -0.09385009 0.08327169 -O 6.29590701 11.59307185 10.50099271 -0.04955767 0.09385009 0.08327169 -O 6.41112487 3.32151701 1.80351075 0.00673199 -0.02038757 -0.01342842 -O 6.41112487 8.75162259 7.77770763 0.00673199 0.02038757 -0.01342842 -5 -Lattice="-2.10586088 -3.64770863 8.253e-05 -4.21193857 0.00012518 8.253e-05 0.00013715 7.918e-05 -6.89211196" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.3128324 dataset=MPtrj pbc="T T T" -Na 0.00000665 0.00000384 -0.03262629 0.00008434 0.00004869 -0.49994840 -Li -4.21199314 -2.43179553 -2.49447265 0.00056483 0.00032610 0.39740942 -Cd -2.10574420 -1.21575206 -4.32236077 -0.00057127 -0.00032982 0.47757153 -S -4.21186003 -2.43171868 -5.15156280 0.00055860 0.00032251 -0.27034663 -S -2.10573396 -1.21574615 -1.78287122 -0.00063649 -0.00036748 -0.10468592 -12 -Lattice="-3.46188611 -3.46188611 0.0 -0.0 3.46188611 -3.46188611 3.4541653 -3.4541653 -6.91605239" Properties=species:S:1:pos:R:3:forces:R:3 energy=-112.04693598 dataset=MPtrj pbc="T T T" -Nb 1.72380369 -1.72380365 -8.64757676 -0.01791204 0.01791204 0.01791204 -Nb 0.01999210 -0.01999206 -0.01999210 0.02809188 -0.02809188 -0.02809189 -Nb -0.01923118 -3.44265493 -3.44265541 -0.02205204 0.02205204 0.02205205 -Al -1.73464712 -1.72723896 -5.18912547 0.01261010 -0.01261010 -0.01261010 -Cr -0.86248949 -0.87035971 -2.59939680 0.07591014 -0.09292365 -0.07591015 -Cr -0.87588649 -4.31310227 -6.04788637 -0.03674508 0.15821713 0.03674509 -Cr -0.86248949 0.86248949 -4.33224601 0.07591014 -0.07591014 -0.09292366 -Cr -0.87588649 -2.58599959 -7.77498905 -0.03674508 0.03674508 0.15821715 -Cr 0.86215246 -0.86215250 -4.32403900 0.00058535 -0.00058535 -0.00058535 -Cr 0.85871156 -4.32059763 -7.78248470 -0.01435989 0.01435989 0.01435989 -Cr -2.59152643 -2.59939665 -2.59939680 0.09292365 -0.07591014 -0.07591015 -Cr 0.85121616 -2.58599962 -6.04788637 -0.15821713 0.03674508 0.03674509 -35 -Lattice="-0.04999698 5.20201488 -0.00891265 5.40223837 0.0163058 -0.00642631 2.66239601 0.04690801 -15.86328862" Properties=species:S:1:pos:R:3:forces:R:3 energy=-205.13542742 dataset=MPtrj pbc="T T T" -Li 2.25400243 5.05845352 -12.24497198 0.03159181 0.02708884 -0.14520875 -Li 3.96276799 1.34253708 -7.66483088 0.12301760 0.16046409 0.06125571 -Li 4.14260253 1.12690572 -2.41973482 0.05140740 0.02702151 0.10267217 -Li 4.78344057 2.85234933 -12.44683758 0.00047457 0.01155727 -0.16636684 -Li 5.77844517 0.17425466 -14.26761744 0.04939392 0.06077163 -0.07073336 -V 2.49203863 2.51597563 -10.55110826 -0.19713400 -0.21996166 -0.13195570 -V 2.68503682 0.04614399 -5.26364986 -0.19957827 -0.24758050 -0.08720699 -V 2.82767558 5.10094480 -15.83558190 -0.22463603 0.18440406 0.21277245 -V 2.77509404 2.46584521 -0.11949787 0.03268161 -0.12851437 0.24912799 -V 5.21408457 0.15922171 -10.56137950 -0.01689856 0.16445668 -0.17227999 -V 5.23100083 2.55251169 -5.29975329 0.20534733 0.17867271 -0.05004949 -O 3.79832015 1.03991652 -11.00689775 0.03134621 -0.00754099 -0.12639970 -O 3.84154471 1.53320487 -5.58057820 -0.21491598 -0.09194533 -0.07814150 -O 3.80424537 1.11920805 -0.28112092 -0.10049996 0.08073493 0.06064598 -O 4.22854358 4.23534292 -15.43713199 0.19686384 -0.11309820 0.07060332 -O 6.50995875 1.60389195 -10.98931326 0.04974501 0.00343479 -0.08039546 -F 1.10243093 1.06537764 -5.64006913 0.08571025 -0.00458484 -0.02014018 -F 1.07830973 1.54965575 -0.45867372 -0.00343802 0.05032996 -0.00585397 -F 1.48688292 3.68701677 -5.00352326 -0.00879301 0.02725932 -0.06105910 -F 2.64958303 0.43989738 -3.50578202 -0.02685814 0.05064652 0.11957046 -F 2.42404707 0.49951197 -13.99023457 -0.03288586 -0.07197594 0.01485407 -F 2.67605865 2.19257380 -8.75471687 0.08964058 0.00786017 0.09434393 -F 2.84326145 3.05320668 -1.84845305 -0.00120502 0.00235075 -0.06196505 -F 2.88384701 3.24149304 -12.31205874 0.01831144 0.04605261 0.03041253 -F 2.80335353 4.87860671 -7.04022018 0.01903979 0.03767852 -0.02100474 -F 4.19467506 4.16536055 -4.90967953 0.12639453 0.02072785 0.03100418 -F 4.29874635 3.63931660 -10.28833085 -0.01521558 -0.13046200 0.05326662 -F 5.15647919 2.01312649 -14.03674930 0.02670603 -0.01200049 -0.00785046 -F 5.23939793 4.84153089 -1.77591967 0.01229172 -0.03649647 -0.10994344 -F 5.26732614 0.52191720 -8.76968797 0.01674515 -0.02372029 0.10791700 -F 5.31609308 2.14800575 -3.47822391 -0.04849260 -0.04672653 0.10897471 -F 5.35525539 3.00287589 -7.09810937 -0.05726301 -0.02903562 -0.04348764 -F 5.56439184 4.67172707 -12.42064621 0.01243380 -0.05365074 0.04932095 -F 6.83727992 3.78781474 -15.36646978 -0.00697915 -0.04392810 0.01879605 -F 6.95589193 4.24431718 -10.30211156 -0.02434940 0.11970986 0.05450422 -44 -Lattice="6.62126643 0.00666611 0.00385476 0.00803782 7.98257019 -0.0364029 0.00791043 -0.01269939 11.61113772" Properties=species:S:1:pos:R:3:forces:R:3 energy=-327.19473251 dataset=MPtrj pbc="T T T" -Mg 1.97849965 1.98920089 8.69957538 -0.03945304 0.05270906 -0.00336309 -Mg 4.65871503 5.98733602 2.87901420 0.03945304 -0.05270906 0.00336309 -U 4.66959573 1.98927434 2.89355520 0.05425866 0.52002298 0.01112814 -U 1.96761895 5.98726257 8.68503438 -0.05425866 -0.52002298 -0.01112814 -Mo 1.13786678 2.28145809 1.02371975 -0.17464377 0.28971831 -0.06896069 -Mo 5.49934790 5.69507882 10.55486983 0.17464377 -0.28971831 0.06896069 -Mo 1.13527145 1.67927994 4.76038292 -0.13887706 0.03803747 0.12103796 -Mo 5.50194323 6.29725697 6.81820666 0.13887706 -0.03803747 -0.12103796 -Mo 1.18634461 6.27581994 1.11539690 -0.21265080 -0.14864131 0.00750178 -Mo 5.45087007 1.70071697 10.46319268 0.21265080 0.14864131 -0.00750178 -Mo 1.18913429 5.67324802 4.63986416 -0.28594004 -0.14071242 -0.00357891 -Mo 5.44808039 2.30328889 6.93872542 0.28594004 0.14071242 0.00357891 -O 1.02440043 6.00295546 6.54207135 0.00507409 -0.00018231 0.05078897 -O 5.61281425 1.97358145 5.03651823 -0.00507409 0.00018231 -0.05078897 -O 1.01534190 3.91732627 4.67327738 0.07174396 0.10193444 -0.01527817 -O 5.62187278 4.05921064 6.90531220 -0.07174396 -0.10193444 0.01527817 -O 1.04435454 4.04666218 1.10061170 0.06616987 -0.22846086 0.00156284 -O 5.59286014 3.92987473 10.47797788 -0.06616987 0.22846086 -0.00156284 -O 0.38729744 5.96542395 2.87657123 -0.02645692 0.04126052 -0.01467210 -O 6.24991724 2.01111296 8.70201835 0.02645692 -0.04126052 0.01467210 -O 4.65622750 3.85518656 2.90499495 -0.00384505 -0.31590538 -0.03291541 -O 1.98098718 4.12135035 8.67359463 0.00384505 0.31590538 0.03291541 -O 3.76126143 2.09511699 7.33209282 -0.21096417 -0.04763831 0.11736675 -O 2.87595325 5.88141992 4.24649676 0.21096417 0.04763831 -0.11736675 -O 5.61539068 2.02791004 0.75633757 -0.02137596 -0.02196982 0.03385675 -O 1.02182400 5.94862687 10.82225201 0.02137596 0.02196982 -0.03385675 -O 4.64739751 0.13709798 2.87570158 0.01643446 -0.12527450 0.05704614 -O 1.98981717 7.83943893 8.70288800 -0.01643446 0.12527450 -0.05704614 -O 1.05310782 1.98311979 10.81681387 0.02795138 0.02030145 -0.01507547 -O 5.58410686 5.99341712 0.76177571 -0.02795138 -0.02030145 0.01507547 -O 2.84997116 2.01737173 1.47261061 0.20861939 -0.00775934 0.00838777 -O 3.78724352 5.95916518 10.10597897 -0.20861939 0.00775934 -0.00838777 -O 2.87239551 6.05461117 1.50526450 0.19597157 0.00546074 0.12087430 -O 3.76481917 1.92192574 10.07332508 -0.19597157 -0.00546074 -0.12087430 -O 5.58499192 0.07321462 6.93133164 -0.05102035 -0.00151753 0.02199931 -O 1.05222276 7.90332229 4.64725794 0.05102035 0.00151753 -0.02199931 -O 0.39311032 1.97428115 2.89050817 0.00493495 0.02599353 0.03298891 -O 6.24410436 6.00225576 8.68808141 -0.00493495 -0.02599353 -0.03298891 -O 2.84980478 1.94119888 4.31651906 0.18116585 0.03900476 -0.00751444 -O 3.78740990 6.03533803 7.26207052 -0.18116585 -0.03900476 0.00751444 -O 1.01452987 0.04457630 1.12091473 0.04696509 0.11436371 0.01455840 -O 5.62268481 7.93196061 10.45767485 -0.04696509 -0.11436371 -0.01455840 -O 1.04021630 1.96741203 6.58155703 0.05080935 -0.00867298 -0.03619626 -O 5.59699838 6.00912488 4.99703255 -0.05080935 0.00867298 0.03619626 -32 -Lattice="8.67982467 0.0 0.0 0.0 8.67982467 0.0 0.0 -0.0 4.33126446" Properties=species:S:1:pos:R:3:forces:R:3 energy=-184.03937246 dataset=MPtrj pbc="T T T" -Mg 0.00000000 4.33991234 0.00000000 0.00000000 -0.00000000 0.00000000 -Mg 4.33991234 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -Mg 0.00000000 2.16020404 2.16563223 0.00000000 0.14299019 0.00000000 -Mg 0.00000000 6.51962063 2.16563223 0.00000000 -0.14299019 -0.00000000 -Mg 4.33991234 2.16288046 2.16563223 0.00000000 -0.51450941 -0.00000000 -Mg 4.33991234 6.51694421 2.16563223 0.00000000 0.51450941 0.00000000 -Mg 2.16020404 0.00000000 2.16563223 0.14299019 0.00000000 0.00000000 -Mg 2.16288046 4.33991234 2.16563223 -0.51450941 -0.00000000 0.00000000 -Mg 6.51962063 0.00000000 2.16563223 -0.14299019 0.00000000 -0.00000000 -Mg 6.51694421 4.33991234 2.16563223 0.51450941 0.00000000 -0.00000000 -Mg 2.16008278 2.16008278 0.00000000 -0.18151447 -0.18151447 -0.00000000 -Mg 2.16008278 6.51974189 0.00000000 -0.18151447 0.18151447 0.00000000 -Mg 6.51974189 2.16008278 0.00000000 0.18151447 -0.18151447 -0.00000000 -Mg 6.51974189 6.51974189 0.00000000 0.18151447 0.18151447 0.00000000 -Cd 4.33991234 4.33991234 0.00000000 0.00000000 -0.00000000 0.00000000 -Cu 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -O 2.19269653 0.00000000 0.00000000 -0.13261898 -0.00000000 0.00000000 -O 2.04585794 4.33991234 0.00000000 0.09853159 -0.00000000 0.00000000 -O 6.48712814 0.00000000 0.00000000 0.13261898 0.00000000 0.00000000 -O 6.63396673 4.33991234 0.00000000 -0.09853159 -0.00000000 -0.00000000 -O 2.17296642 2.17296642 2.16563223 0.08149840 0.08149840 0.00000000 -O 2.17296642 6.50685825 2.16563223 0.08149840 -0.08149840 -0.00000000 -O 6.50685825 2.17296642 2.16563223 -0.08149840 0.08149840 0.00000000 -O 6.50685825 6.50685825 2.16563223 -0.08149840 -0.08149840 -0.00000000 -O 0.00000000 0.00000000 2.16563223 0.00000000 -0.00000000 0.00000000 -O 0.00000000 4.33991234 2.16563223 0.00000000 -0.00000000 0.00000000 -O 4.33991234 0.00000000 2.16563223 0.00000000 -0.00000000 0.00000000 -O 4.33991234 4.33991234 2.16563223 0.00000000 -0.00000000 0.00000000 -O 0.00000000 2.19269653 0.00000000 0.00000000 -0.13261898 -0.00000000 -O 0.00000000 6.48712814 0.00000000 0.00000000 0.13261898 0.00000000 -O 4.33991234 2.04585794 0.00000000 0.00000000 0.09853159 0.00000000 -O 4.33991234 6.63396673 0.00000000 0.00000000 -0.09853159 -0.00000000 -4 -Lattice="2.129324 -4.226095 0.0 2.129324 4.226095 0.0 0.0 0.0 8.743796" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.54770616 dataset=MPtrj pbc="T T T" -Br 2.73606636 0.00000000 1.02959072 -0.01283177 -0.00000000 0.02460777 -Br 1.52258164 0.00000000 7.71420528 0.01283177 -0.00000000 -0.02460777 -Br 3.65190564 0.00000000 5.40148872 0.01283177 0.00000000 0.02460777 -Br 0.60674236 0.00000000 3.34230728 -0.01283177 0.00000000 -0.02460777 -54 -Lattice="9.9921659 -5.26e-06 -5.724e-05 -4.99608707 8.65340662 -2.399e-05 -3.934e-05 -4.019e-05 6.56935187" Properties=species:S:1:pos:R:3:forces:R:3 energy=-340.28218205 dataset=MPtrj pbc="T T T" -Li -2.50516599 7.21532612 3.29676162 0.00431945 0.00896928 -0.00035149 -Li -0.00012971 5.76920988 3.68166174 0.00131855 -0.00095753 -0.05996224 -Li -0.00042707 5.76941915 6.20821647 0.00172922 -0.00149251 -0.05044385 -Li -0.00004958 0.00022192 2.94861798 0.00117513 -0.00125718 0.05872986 -Li 9.99185442 0.00040116 0.42985685 0.00219914 -0.00168806 0.05168585 -Li 0.00037873 2.87601350 3.29664738 -0.01151964 0.00097837 0.00183284 -Li 2.50513612 7.21589686 3.29641384 0.00595907 -0.01110367 0.00374556 -Li 2.23781302 4.16717563 4.82899065 0.04016294 0.06645027 -0.03425848 -Li 2.52311964 1.17277565 1.79641091 -0.02919041 0.06940738 0.03629311 -Li 4.75007251 5.88213155 1.79644573 0.07632981 -0.00988165 0.03617526 -Li 4.99613838 2.88423238 6.46579526 -0.00025327 0.00013317 -0.07942123 -Li 4.99620757 2.88443048 3.22222842 -0.00019048 0.00069924 -0.10855937 -Li 0.26804700 8.50764501 4.82914851 -0.07503025 0.00261404 -0.03409977 -Li -2.50575358 4.63181408 4.82909678 0.03546813 -0.06755790 -0.03367815 -Li 7.71540886 1.59830562 1.79630284 -0.04653053 -0.05849529 0.03645273 -Mn -2.50066514 7.21374137 0.02277026 0.05524314 0.02774812 0.10087868 -Mn -0.00134531 2.88129497 0.02384454 -0.06106543 0.02516792 0.08283952 -Mn 2.50198790 7.21172915 0.02439985 0.00931931 -0.06636289 0.06765212 -P -2.26902132 4.53732473 1.70678843 -0.18108470 0.23709142 0.11003350 -P 0.06775732 8.34951946 1.70623795 0.29084457 0.04276622 0.12903125 -P 2.26773306 1.24003874 4.92850682 -0.01130580 -0.23901356 -0.16445713 -P 2.20086104 4.41977420 1.70646319 -0.09944141 -0.27491528 0.12688421 -P 4.93591505 6.06910803 4.92814021 -0.19884232 0.12998215 -0.16086983 -P 7.78427916 1.34389685 4.92838715 0.21194123 0.10578009 -0.16986294 -O -3.52739844 6.40116347 5.07378204 -0.05256986 -0.15196228 -0.06488171 -O -1.95866587 5.44264597 0.44469034 0.12692639 -0.22284532 0.10851274 -O -1.94585099 5.32137095 2.98666479 0.03280739 -0.07277768 -0.11463792 -O -1.46085450 8.03843050 1.54561066 -0.02726984 0.11522667 0.00203695 -O -1.23534403 3.36919317 1.54618669 -0.08168784 -0.08803252 0.00244908 -O 0.58536026 7.67794991 2.98668444 -0.08604223 0.01331531 -0.12698678 -O 0.69702906 7.62787345 0.44468510 -0.25861195 0.00235084 0.10845367 -O 1.21580588 2.39809162 5.07420503 0.15785434 0.02827111 -0.06268060 -O 1.26159639 4.23609660 0.44474788 0.12890426 0.22290473 0.10648520 -O 1.36054395 4.30769830 2.98671258 0.04885054 0.06447633 -0.12179267 -O 1.96656213 0.45985942 3.64088064 -0.03433894 0.07989346 0.12890513 -O 1.94709976 0.33239109 6.18372398 -0.15230480 0.18287723 -0.07761571 -O 2.69626039 5.89903954 1.54610846 0.11219347 -0.03266883 0.00369458 -O 2.31164255 8.50711190 5.07403128 -0.10490807 0.12349401 -0.06139208 -O 3.38535329 3.44547192 1.68063761 -0.18016990 -0.13024466 0.00642414 -O 3.69189878 1.79358842 4.97765954 0.17998921 -0.13003275 0.02608786 -O 4.31071450 6.80005155 6.18369010 0.22554817 0.04621401 -0.07038461 -O 4.41109497 6.72033944 3.64084428 0.08093448 -0.00678342 0.12290394 -O 4.70342315 4.55908366 4.97722457 -0.20390676 -0.09793625 0.02424969 -O 5.31549228 1.20897217 1.68037258 0.20100149 -0.08796667 0.00614754 -O 6.28731072 3.99901445 1.68062111 -0.03215889 0.21449709 0.00857908 -O 6.59282139 2.30035351 4.97748421 0.01772396 0.22265258 0.02438339 -O 8.61068080 1.47322318 3.64080850 -0.05192852 -0.06966185 0.12961804 -O 8.73005899 1.52026815 6.18365123 -0.07166443 -0.21833902 -0.06773968 -F -3.97019270 7.32602939 1.58228070 -0.02386082 0.00194318 0.04748782 -F -1.01717190 7.09440038 5.05766183 0.01293504 0.01256094 -0.04878699 -F -0.63944848 4.22571922 5.05737209 -0.01534614 0.00317677 -0.04511114 -F 0.63647207 1.55240028 1.58214949 0.01188496 -0.02185083 0.04964253 -F 1.65639169 5.98666063 5.05708329 0.00422077 -0.01231654 -0.04261018 -F 3.33383480 8.42829017 1.58183090 0.01343908 0.02450222 0.05228867 -68 -Lattice="4.14263286 0.0 0.0 0.0 16.66061287 0.0 0.0 0.0 16.66061287" Properties=species:S:1:pos:R:3:forces:R:3 energy=-314.55272395 dataset=MPtrj pbc="T T T" -Co 0.00000000 3.65241852 11.98272496 0.00000000 -0.03464406 -0.03464406 -Co 0.00000000 4.67788791 3.65241852 0.00000000 0.03464406 -0.03464406 -Co 0.00000000 11.98272496 13.00819435 0.00000000 -0.03464406 0.03464406 -Co 0.00000000 13.00819435 4.67788791 0.00000000 0.03464406 0.03464406 -Co 0.00000000 2.47910969 7.72425598 0.00000000 -0.02217213 0.06233680 -Co 0.00000000 8.93635689 2.47910969 0.00000000 -0.06233680 -0.02217213 -Co 0.00000000 7.72425598 14.18150318 0.00000000 0.06233680 0.02217213 -Co 0.00000000 14.18150318 8.93635689 0.00000000 0.02217213 -0.06233680 -Co 0.00000000 10.80941613 0.60605045 0.00000000 -0.02217213 -0.06233680 -Co 0.00000000 5.85119674 16.05456242 0.00000000 0.02217213 0.06233680 -Co 0.00000000 16.05456242 10.80941613 0.00000000 0.06233680 -0.02217213 -Co 0.00000000 0.60605045 5.85119674 0.00000000 -0.06233680 0.02217213 -Co 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 0.00000000 8.33030644 8.33030644 0.00000000 0.00000000 0.00000000 -Ga 0.00000000 0.00000000 8.33030644 0.00000000 0.00000000 0.00000000 -Ga 0.00000000 8.33030644 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 0.00000000 5.34227117 13.67257760 0.00000000 -0.01267015 -0.01267015 -Ga 0.00000000 2.98803527 5.34227117 0.00000000 0.01267015 -0.01267015 -Ga 0.00000000 13.67257760 11.31834170 0.00000000 -0.01267015 0.01267015 -Ga 0.00000000 11.31834170 2.98803527 0.00000000 0.01267015 0.01267015 -Ga 2.07131643 7.08895449 15.41926093 0.00000000 -0.05865637 -0.05865637 -Ga 2.07131643 1.24135194 7.08895449 0.00000000 0.05865637 -0.05865637 -Ga 2.07131643 15.41926093 9.57165838 0.00000000 -0.05865637 0.05865637 -Ga 2.07131643 9.57165838 1.24135194 0.00000000 0.05865637 0.05865637 -Ga 0.00000000 4.31481767 1.26101680 0.00000000 0.07678797 -0.04221150 -Ga 0.00000000 15.39959607 4.31481767 0.00000000 0.04221150 0.07678797 -Ga 0.00000000 1.26101680 12.34579520 0.00000000 -0.04221150 -0.07678797 -Ga 0.00000000 12.34579520 15.39959607 0.00000000 -0.07678797 0.04221150 -Ga 0.00000000 12.64512410 7.06928964 0.00000000 0.07678797 0.04221150 -Ga 0.00000000 4.01548877 9.59132323 0.00000000 -0.07678797 -0.04221150 -Ga 0.00000000 9.59132323 12.64512410 0.00000000 -0.04221150 0.07678797 -Ga 0.00000000 7.06928964 4.01548877 0.00000000 0.04221150 -0.07678797 -Ga 2.07131643 1.83239768 0.52235386 0.00000000 -0.01580422 0.01174944 -Ga 2.07131643 16.13825901 1.83239768 0.00000000 -0.01174944 -0.01580422 -Ga 2.07131643 0.52235386 14.82821519 0.00000000 0.01174944 0.01580422 -Ga 2.07131643 14.82821519 16.13825901 0.00000000 0.01580422 -0.01174944 -Ga 2.07131643 10.16270412 7.80795257 0.00000000 -0.01580422 -0.01174944 -Ga 2.07131643 6.49790875 8.85266030 0.00000000 0.01580422 0.01174944 -Ga 2.07131643 8.85266030 10.16270412 0.00000000 0.01174944 -0.01580422 -Ga 2.07131643 7.80795257 6.49790875 0.00000000 -0.01174944 0.01580422 -Ga 2.07131643 3.49757146 2.98030974 0.00000000 0.03589075 0.01477841 -Ga 2.07131643 13.68030313 3.49757146 0.00000000 -0.01477841 0.03589075 -Ga 2.07131643 2.98030974 13.16304141 0.00000000 0.01477841 -0.03589075 -Ga 2.07131643 13.16304141 13.68030313 0.00000000 -0.03589075 -0.01477841 -Ga 2.07131643 11.82787789 5.34999669 0.00000000 0.03589075 -0.01477841 -Ga 2.07131643 4.83273498 11.31061618 0.00000000 -0.03589075 0.01477841 -Ga 2.07131643 11.31061618 11.82787789 0.00000000 0.01477841 0.03589075 -Ga 2.07131643 5.34999669 4.83273498 0.00000000 -0.01477841 -0.03589075 -Ga 2.07131643 0.70540002 4.52255435 0.00000000 -0.03486383 -0.01939573 -Ga 2.07131643 12.13805852 0.70540002 0.00000000 0.01939573 -0.03486383 -Ga 2.07131643 4.52255435 15.95521285 0.00000000 -0.01939573 0.03486383 -Ga 2.07131643 15.95521285 12.13805852 0.00000000 0.03486383 0.01939573 -Ga 2.07131643 9.03570645 3.80775208 0.00000000 -0.03486383 0.01939573 -Ga 2.07131643 7.62490642 12.85286079 0.00000000 0.03486383 -0.01939573 -Ga 2.07131643 12.85286079 9.03570645 0.00000000 -0.01939573 -0.03486383 -Ga 2.07131643 3.80775208 7.62490642 0.00000000 0.01939573 0.03486383 -Ho 2.07131643 1.78583893 10.11614537 0.00000000 -0.00890828 -0.00890828 -Ho 2.07131643 6.54446750 1.78583893 0.00000000 0.00890828 -0.00890828 -Ho 2.07131643 10.11614537 14.87477394 0.00000000 -0.00890828 0.00890828 -Ho 2.07131643 14.87477394 6.54446750 0.00000000 0.00890828 0.00890828 -Ho 0.00000000 1.45610524 2.62878081 0.00000000 0.00457918 -0.01820151 -Ho 0.00000000 14.03183206 1.45610524 0.00000000 0.01820151 0.00457918 -Ho 0.00000000 2.62878081 15.20450763 0.00000000 -0.01820151 -0.00457918 -Ho 0.00000000 15.20450763 14.03183206 0.00000000 -0.00457918 0.01820151 -Ho 0.00000000 9.78641168 5.70152563 0.00000000 0.00457918 0.01820151 -Ho 0.00000000 6.87420119 10.95908724 0.00000000 -0.00457918 -0.01820151 -Ho 0.00000000 10.95908724 9.78641168 0.00000000 -0.01820151 0.00457918 -Ho 0.00000000 5.70152563 6.87420119 0.00000000 0.01820151 -0.00457918 -16 -Lattice="8.39949849 0.0 0.0 -4.19974924 7.27417907 0.0 0.0 0.0 6.33127804" Properties=species:S:1:pos:R:3:forces:R:3 energy=-89.43285489 dataset=MPtrj pbc="T T T" -Si 3.32372338 0.00000000 4.74845853 -0.04147627 0.00000000 0.00000000 -Si 1.66186169 2.87842888 1.58281951 -0.02073813 -0.03591950 0.00000000 -Si -2.53788755 4.39575019 1.58281951 -0.02073813 0.03591950 0.00000000 -Si -1.66186169 2.87842888 4.74845853 0.02073813 -0.03591950 0.00000000 -Si 2.53788756 4.39575019 4.74845853 0.02073813 0.03591950 0.00000000 -Si 5.07577511 0.00000000 1.58281951 0.04147627 0.00000000 0.00000000 -Ho -3.18589307 5.51812867 4.74845853 0.03746028 -0.06488311 0.00000000 -Ho -1.01385617 1.75605040 1.58281951 -0.03746028 0.06488311 0.00000000 -Ho 3.18589308 5.51812867 1.58281951 -0.03746028 -0.06488311 0.00000000 -Ho 6.37178614 0.00000000 4.74845853 -0.07492056 0.00000000 0.00000000 -Ho 1.01385617 1.75605040 4.74845853 0.03746028 0.06488311 0.00000000 -Ho 2.02771235 0.00000000 1.58281951 0.07492056 0.00000000 0.00000000 -Ho -0.00000004 4.84945274 3.16563902 0.00000000 0.00000000 0.00000000 -Ho 4.19974929 2.42472633 0.00000000 0.00000000 0.00000000 0.00000000 -Ho 4.19974929 2.42472633 3.16563902 0.00000000 0.00000000 0.00000000 -Ho -0.00000004 4.84945274 0.00000000 0.00000000 0.00000000 0.00000000 -59 -Lattice="16.49683421 -6.204e-05 8.25623016 6.59869214 3.6880053 3.30254748 -1.0613817 0.00029368 10.38093765" Properties=species:S:1:pos:R:3:forces:R:3 energy=-533.38066099 dataset=MPtrj pbc="T T T" -Zr 4.12648778 0.91012344 6.18402561 0.03104991 0.00123242 -0.06191167 -Zr 1.88795169 0.88819304 10.58369243 -0.05179812 0.01610230 0.03581531 -Zr 4.74236857 2.75022498 9.19239880 -0.01516155 -0.03501887 0.00020489 -Zr 6.86211851 2.76218231 4.80619752 -0.08018289 0.04368023 0.06161219 -Zr 7.45282625 0.89654257 7.72973323 0.02801092 -0.09013738 0.01300055 -Zr 5.25690256 0.91630961 12.15878055 -0.02948777 0.02826571 0.04515662 -Zr 7.99102338 2.79005859 10.81486792 0.02082376 -0.02390268 -0.02626546 -Zr 10.18780603 2.77335549 6.47237661 -0.00496425 -0.04881600 0.09086431 -Zr 10.79637344 0.88324567 9.41948348 0.01305738 -0.02481512 -0.05048942 -Zr 8.57048000 0.93893652 13.91823091 0.01282520 -0.03605829 0.06664554 -Zr 13.47926991 2.77938241 8.09310185 0.11412781 0.02730024 -0.06690251 -Zr 11.27890018 2.76978618 12.46608790 0.00285626 0.04784396 -0.00536676 -Zr 14.03762708 0.96866069 11.03771399 0.05510108 0.08814607 -0.02381067 -Zr 11.78742771 0.95258919 15.52517476 -0.04654523 -0.04396450 -0.02129013 -Zr 14.57854375 2.74936999 14.10149206 -0.01595934 0.01377403 0.03336821 -Zr 15.15844662 0.91410839 17.22278180 0.05382443 0.04518491 0.00234952 -Zr 17.39924882 0.95385960 12.71868116 -0.06673341 0.04285383 0.03275675 -Zr 17.88358683 2.77519533 15.79131481 -0.00199973 -0.03489449 -0.00714537 -Zr 20.07940703 2.74921471 11.40951703 -0.03894253 -0.03478119 -0.09680012 -O 1.99777575 0.93904032 6.30183450 -0.02247941 0.00818978 0.06771625 -O 3.12795581 0.91623958 4.13081108 0.05873541 -0.04230591 0.02191326 -O 0.91461485 0.93647896 8.50470037 -0.06900921 0.01347377 0.18170203 -O 5.68721480 2.73489450 3.04730585 -0.02135282 -0.04588768 -0.04029967 -O 5.32896946 0.90887854 7.92701144 -0.01643050 0.03293327 0.05202523 -O 6.38478664 0.92479229 5.72402275 -0.06136407 0.01756984 -0.00177499 -O 4.23574860 0.91475557 10.10792457 -0.02395288 0.05677523 0.10282476 -O 3.14340934 0.92855356 12.29742859 -0.12555828 -0.09341026 -0.01803623 -O 6.83103322 2.76099256 9.05989000 -0.03494196 -0.00307280 -0.08716609 -O 8.98777734 2.76484066 4.70911468 0.00636242 -0.00721119 -0.01674845 -O 7.90605123 2.77312695 6.87462500 0.01938690 -0.01208480 -0.04819924 -O 5.73015410 2.77723723 11.24992885 0.02158337 0.01541152 -0.04304823 -O 6.45358663 0.91685704 13.90295517 0.09779649 0.09041843 0.05284614 -O 7.55136925 0.91843359 11.69030241 -0.00270484 -0.05364554 -0.10590576 -O 8.66560790 0.94854636 9.49131069 -0.02790289 -0.01153157 0.00014487 -O 9.70332489 0.96059284 7.40613325 -0.05580831 -0.08099783 0.14448197 -O 11.19877906 2.76749950 8.52763059 0.09960820 -0.10004123 0.00895142 -O 10.10583564 2.77477604 10.72028983 0.06654184 0.01954509 -0.11815516 -O 12.31170236 2.79677904 6.32416174 0.00899919 0.05878798 0.02385160 -O 9.02504229 2.76107857 12.90693923 0.00966294 0.00378289 -0.06171417 -O 13.01522814 0.92521436 9.03873167 0.03245356 0.01506414 -0.05730463 -O 9.70882371 1.07425661 15.65651118 0.09155792 -0.13074931 -0.03672660 -O 10.80806757 0.91772262 13.44993189 -0.06632302 -0.07990815 0.17223221 -O 11.90696941 0.91277956 11.24802561 -0.01822206 -0.01212114 -0.00325291 -O 15.56010079 2.76523839 7.96308369 0.12054067 0.02007347 -0.07019153 -O 14.40245281 2.76837504 10.05309976 0.06496058 0.06010550 0.10161800 -O 13.43250987 2.76346298 12.31501685 0.20008314 -0.00442227 -0.09848617 -O 12.33907647 2.75805410 14.51175225 0.03799134 -0.01770974 -0.03982513 -O 16.30316735 0.88422679 10.70329581 -0.08465216 0.09474053 0.11616687 -O 14.15714834 0.92184782 15.00954489 0.01623325 0.06145197 -0.05123391 -O 13.04780117 0.92139051 17.22177749 -0.02348739 0.00104285 0.00674076 -O 15.26193971 0.89800594 12.79109911 -0.00468923 -0.02048021 0.04345476 -O 18.93549526 2.76879835 9.65309578 -0.00853239 -0.01620416 -0.13920544 -O 15.58369830 2.76768253 16.22761877 0.01187823 -0.01396534 -0.00874869 -O 17.96371633 2.76409216 11.86592982 -0.12311031 -0.04524963 0.02587842 -O 16.70663936 2.76762607 14.01337320 -0.00365437 0.00738932 -0.06559154 -O 16.30085207 0.77254693 18.95532254 -0.02258682 0.14753952 -0.06485342 -O 21.08790280 2.76042104 13.52388067 -0.07586886 0.10382268 -0.04170323 -O 18.89718066 2.76562629 17.94520194 0.04416300 0.01600781 0.00242206 -O 19.98148302 2.75801202 15.73489818 -0.09580858 -0.03512202 0.07140881 -8 -Lattice="5.12872533 -0.04732496 -0.02890125 8.57001249 5.57249356 -0.04470228 8.57001248 4.0388969 2.46653138" Properties=species:S:1:pos:R:3:forces:R:3 energy=-51.85914914 dataset=MPtrj pbc="T T T" -Li 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -Li 4.28500624 2.78624678 -0.02235114 -0.00000000 -0.00000000 -0.00000000 -V 11.13437515 4.78203275 1.19646392 -0.00000000 -0.00000000 -0.00000000 -Fe 6.84936891 1.99578597 1.21881507 -0.00000000 -0.00000000 -0.00000000 -O 3.34567887 0.96785389 0.59106283 -0.01320020 -0.05961710 -0.03640783 -O 7.64088080 3.75680183 0.57036127 -0.01781201 -0.01881505 -0.01149024 -O 10.35305894 3.02371805 1.84656730 0.01320020 0.05961710 0.03640783 -O 14.62786950 5.80726367 1.82256658 0.01781201 0.01881505 0.01149024 -45 -Lattice="5.10666287 0.0052222 0.92437062 -0.33861532 8.49848866 2.74717527 0.02032258 0.00536367 13.60902606" Properties=species:S:1:pos:R:3:forces:R:3 energy=-265.50360046 dataset=MPtrj pbc="T T T" -Na 2.07202403 3.46462447 4.69883852 -0.00976964 -0.00897671 0.00813293 -Na 2.06795822 0.32474326 4.68753293 -0.01757697 0.00155050 -0.00464654 -Na 1.09935903 7.89938230 10.36905968 -0.00565709 0.00056341 -0.02458625 -Na 3.65763753 0.19789247 9.42147624 -0.00245582 0.01749056 0.01431447 -Na 2.76444958 7.45757914 15.25223817 -0.01421459 -0.00040379 0.04164829 -Na 2.18301706 6.62748583 4.69773601 -0.00062571 -0.00320719 0.00987701 -Zn 4.61444474 4.75432928 6.72627081 -0.00737701 0.00215879 -0.00626782 -Zn 1.27767297 2.45902634 7.88067611 -0.00539445 -0.00650831 -0.00188198 -Zn 2.97111423 4.38414433 15.05338394 0.00155554 0.00213374 -0.01145133 -Zn 4.67324442 2.13424183 3.53358367 -0.00224448 0.00115456 -0.00145761 -Zn 1.26149102 3.94207780 10.66518842 0.01216226 0.00255914 0.00047348 -Zn 4.15711115 6.94571465 9.33075674 -0.01169047 0.00274910 -0.00711007 -Zn -0.30865240 8.49993667 16.34541572 0.00630784 0.00430187 -0.00475092 -Zn 3.44574813 2.29469068 12.39241732 0.01350652 0.00959719 -0.00342222 -Zn 0.76097286 6.09798016 13.32484147 0.00767778 0.00408625 0.00188402 -Si 1.80125458 5.52350450 7.79746656 -0.02282390 0.00126553 -0.00319189 -Si 0.92363727 0.88161995 10.65049785 0.00244205 0.01580138 -0.00647149 -Si -0.05487855 5.30796227 2.60464475 -0.00016330 0.00411372 -0.01282941 -Si 3.65554211 5.39339830 12.20290936 -0.02090415 -0.04786550 0.02482376 -Si 4.22202689 1.60685684 6.68946387 0.01843061 -0.01777467 0.03642268 -Si 2.39418367 1.34869597 1.56343174 0.01465118 -0.01443458 -0.03739181 -O 4.38529714 3.95731995 11.84239699 0.00684976 0.02376366 0.00949880 -O 1.82584379 0.08194379 0.68030652 0.00701134 0.00827543 0.00840761 -O 2.01121284 5.20554114 12.02642508 0.01932329 0.00164913 0.01313041 -O 3.85053566 0.85011755 2.20446985 0.00484612 0.00313986 -0.00126030 -O 1.94251776 2.09634908 11.13478848 0.00924826 -0.00118963 0.00034412 -O 0.30039503 5.94411588 7.20733820 -0.00353397 0.00248949 -0.00736100 -O 2.88529187 1.34296549 7.61311552 0.00165103 0.00515272 -0.00420317 -O 0.52896266 5.07011292 4.10615739 0.00124621 -0.00665942 0.00423294 -O 2.66842443 2.65658460 14.18304817 0.00090437 -0.00378231 0.00706952 -O 1.27439855 5.45130857 15.17287253 -0.01103600 -0.00845727 0.00947047 -O 2.71935568 5.15205921 6.48043467 0.00090170 -0.00518109 -0.01003862 -O 0.09025279 0.28213216 5.83583987 -0.01188047 0.00661257 -0.00538610 -O 4.12569622 6.65716011 3.37732818 0.00475205 -0.00040313 0.00891735 -O 1.69225237 4.19288513 8.77404460 -0.01381521 -0.00350461 -0.00557144 -O 4.73472783 0.76662198 12.63169577 0.00816399 -0.00147439 0.00219926 -O 1.46289253 1.78686988 2.83456726 -0.01902032 -0.00061809 0.01254245 -O 4.23677989 6.62545601 11.32558127 0.00349073 0.03813021 -0.02852297 -O 3.95020163 5.71996909 13.82824567 0.00605759 0.01234616 0.00556484 -O 0.35784244 1.24573913 9.16864475 0.02770349 -0.02372602 0.00194017 -O 3.67468622 1.92818914 5.18120041 -0.00808621 0.00363447 -0.04759859 -O 0.08320183 2.87213133 6.29583476 -0.00465260 -0.00269792 -0.01388108 -O 4.08120778 4.04013432 3.04221803 -0.00422615 0.00053278 0.00755622 -O 1.42207395 7.96417479 13.37502011 0.02216249 -0.01892433 0.02887764 -O 2.34155119 6.82838312 8.63022071 -0.00389768 0.00053670 -0.00804585 -24 -Lattice="4.740081 2.712747 0.0 -4.740081 2.712747 0.0 0.0 1.294799 10.183727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-144.75855234 dataset=MPtrj pbc="T T T" -Na -1.65072847 4.21462061 6.40449499 0.01630663 -0.00459200 0.01546865 -Na 1.65072847 4.21462061 6.40449499 -0.01630663 -0.00459200 0.01546865 -Na -1.65072847 2.50567239 3.77923201 0.01630663 0.00459200 -0.01546865 -Na 1.65072847 2.50567239 3.77923201 -0.01630663 0.00459200 -0.01546865 -Fe -3.17243667 3.56117302 1.29446372 -0.00476622 0.02893779 0.01872583 -Fe 3.17243667 3.15911998 8.88926328 0.00476622 -0.02893779 -0.01872583 -Fe 0.00000000 1.67850788 6.15472890 -0.00000000 0.07062907 0.01223808 -Fe 3.17243667 3.56117302 1.29446372 0.00476622 0.02893779 0.01872583 -Fe 0.00000000 3.13855817 8.89159535 0.00000000 -0.09675343 -0.11960491 -Fe 0.00000000 3.58173483 1.29213165 0.00000000 0.09675343 0.11960491 -Fe -3.17243667 3.15911998 8.88926328 -0.00476622 -0.02893779 -0.01872583 -Fe 0.00000000 5.04178512 4.02899810 -0.00000000 -0.07062907 -0.01223808 -O 1.53972999 2.71274700 0.00000000 0.07750765 -0.00000000 -0.00000000 -O -1.53972999 2.71274700 0.00000000 -0.07750765 -0.00000000 -0.00000000 -O -1.37677549 4.45422744 2.45394214 0.01966550 -0.00117140 -0.05004587 -O 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -O 1.37677549 2.26606556 7.72978486 -0.01966550 0.00117140 0.05004587 -O 3.43112659 3.36014650 5.09186350 -0.03200806 -0.00000000 -0.00000000 -O 0.00000000 1.80135839 2.23710004 0.00000000 0.07473393 -0.09951452 -O -1.37677549 2.26606556 7.72978486 0.01966550 0.00117140 0.05004587 -O 0.00000000 3.36014650 5.09186350 0.00000000 -0.00000000 -0.00000000 -O 1.37677549 4.45422744 2.45394214 -0.01966550 -0.00117140 -0.05004587 -O 0.00000000 4.91893461 7.94662696 0.00000000 -0.07473393 0.09951452 -O -3.43112659 3.36014650 5.09186350 0.03200806 -0.00000000 -0.00000000 -56 -Lattice="7.3541 0.0 0.0 0.0 9.14 0.0 0.0 0.0 10.5355" Properties=species:S:1:pos:R:3:forces:R:3 energy=-366.3785815 dataset=MPtrj pbc="T T T" -Sr 6.72458904 1.75606820 9.67485500 0.03169053 -0.03456151 -0.05641274 -Sr 0.62951096 7.38393180 0.86064500 -0.03169053 0.03456151 0.05641274 -Sr 4.30656096 6.32606820 0.86064500 -0.03169053 -0.03456151 0.05641274 -Sr 3.04753904 7.38393180 6.12839500 0.03169053 0.03456151 0.05641274 -Sr 6.72458904 6.32606820 6.12839500 0.03169053 -0.03456151 0.05641274 -Sr 3.04753904 2.81393180 9.67485500 0.03169053 0.03456151 -0.05641274 -Sr 0.62951096 2.81393180 4.40710501 -0.03169053 0.03456151 -0.05641274 -Sr 4.30656096 1.75606820 4.40710501 -0.03169053 -0.03456151 -0.05641274 -Li 2.12165785 5.66497200 3.33237865 0.04807604 0.01622985 -0.04668830 -Li 0.70672901 3.49056600 7.58661355 -0.00081519 0.01575148 -0.06264443 -Li 4.38377901 5.64943400 8.21663645 -0.00081519 -0.01575148 0.06264443 -Li 5.23244215 3.47502800 7.20312135 -0.04807604 -0.01622985 0.04668830 -Li 2.97032099 3.49056600 2.31886355 0.00081519 0.01575148 -0.06264443 -Li 5.79870785 3.47502800 1.93537135 0.04807604 -0.01622985 0.04668830 -Li 1.55539215 1.09497200 7.20312135 -0.04807604 0.01622985 0.04668830 -Li 6.64737099 1.07943400 2.31886355 0.00081519 -0.01575148 -0.06264443 -Li 6.64737099 5.64943400 2.94888645 0.00081519 -0.01575148 0.06264443 -Li 0.70672901 8.06056600 8.21663645 -0.00081519 0.01575148 0.06264443 -Li 2.97032099 8.06056600 2.94888645 0.00081519 0.01575148 0.06264443 -Li 2.12165785 1.09497200 1.93537135 0.04807604 0.01622985 0.04668830 -Li 5.79870785 8.04502800 3.33237865 0.04807604 -0.01622985 -0.04668830 -Li 4.38377901 1.07943400 7.58661355 -0.00081519 -0.01575148 -0.06264443 -Li 1.55539215 5.66497200 8.60012865 -0.04807604 0.01622985 -0.04668830 -Li 5.23244215 8.04502800 8.60012865 -0.04807604 -0.01622985 -0.04668830 -Cr 4.45945270 5.00670920 4.39867661 -0.16196042 -0.09351967 0.19182469 -Cr 0.78240270 8.70329080 4.39867661 -0.16196042 0.09351967 0.19182469 -Cr 6.57169730 0.43670920 6.13682339 0.16196042 -0.09351967 -0.19182469 -Cr 2.89464730 4.13329080 6.13682339 0.16196042 0.09351967 -0.19182469 -Cr 0.78240270 4.13329080 0.86907340 -0.16196042 0.09351967 -0.19182469 -Cr 4.45945270 0.43670920 0.86907340 -0.16196042 -0.09351967 -0.19182469 -Cr 6.57169730 5.00670920 9.66642661 0.16196042 -0.09351967 0.19182469 -Cr 2.89464730 8.70329080 9.66642661 0.16196042 0.09351967 0.19182469 -N 4.42863902 0.62334800 9.51671715 -0.06262214 -0.07780588 0.18031892 -N 6.78195102 1.98155200 6.90707380 0.05175462 0.05579908 0.04918072 -N 5.84356786 4.12122600 3.95081250 0.00934708 -0.03508246 -0.03767429 -N 0.75158902 8.51665200 6.28653285 -0.06262214 0.07780588 -0.18031892 -N 4.24919898 1.98155200 1.63932380 -0.05175462 0.05579908 0.04918072 -N 2.92546098 3.94665200 4.24896715 0.06262214 0.07780588 0.18031892 -N 5.18758214 4.12122600 9.21856250 -0.00934708 -0.03508246 -0.03767429 -N 6.78195102 6.55155200 8.89617620 0.05175462 0.05579908 -0.04918072 -N 2.16651786 5.01877400 1.31693750 0.00934708 0.03508246 0.03767429 -N 1.51053214 5.01877400 6.58468750 -0.00934708 0.03508246 0.03767429 -N 0.57214898 7.15844800 3.62842620 -0.05175462 -0.05579908 -0.04918072 -N 3.10490102 2.58844800 6.90707380 0.05175462 -0.05579908 0.04918072 -N 0.75158902 3.94665200 9.51671715 -0.06262214 0.07780588 0.18031892 -N 4.24919898 6.55155200 3.62842620 -0.05175462 0.05579908 -0.04918072 -N 3.10490102 7.15844800 8.89617620 0.05175462 -0.05579908 -0.04918072 -N 1.51053214 0.44877400 9.21856250 -0.00934708 0.03508246 -0.03767429 -N 0.57214898 2.58844800 1.63932380 -0.05175462 -0.05579908 0.04918072 -N 4.42863902 5.19334800 6.28653285 -0.06262214 -0.07780588 -0.18031892 -N 5.84356786 8.69122600 1.31693750 0.00934708 -0.03508246 0.03767429 -N 2.16651786 0.44877400 3.95081250 0.00934708 0.03508246 -0.03767429 -N 2.92546098 8.51665200 1.01878285 0.06262214 0.07780588 -0.18031892 -N 6.60251098 5.19334800 1.01878285 0.06262214 -0.07780588 -0.18031892 -N 6.60251098 0.62334800 4.24896715 0.06262214 -0.07780588 0.18031892 -N 5.18758214 8.69122600 6.58468750 -0.00934708 -0.03508246 0.03767429 -29 -Lattice="6.886148 -0.01488536 -1.8516407 -0.39159704 8.04196636 -0.20756748 0.042773 0.0447331 9.27601323" Properties=species:S:1:pos:R:3:forces:R:3 energy=-189.65103118 dataset=MPtrj pbc="T T T" -Rb 1.46524414 4.74791333 7.31900541 0.03141405 0.01484202 0.01167109 -Rb 5.07207982 3.32390077 -0.10220036 -0.03141405 -0.01484202 -0.01167109 -U 3.43946924 7.42004126 0.58732893 -0.05617344 -0.00728139 -0.04386136 -U 3.09785472 0.65177284 6.62947612 0.05617344 0.00728139 0.04386136 -U 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -I 0.55549457 6.48478197 3.10882273 0.07646325 -0.07715361 -0.06734906 -I 4.59397836 5.27725932 3.75186168 -0.08466054 -0.12542213 0.02285965 -I 1.94334560 2.79455478 3.46494337 0.08466054 0.12542213 -0.02285965 -I 5.98182939 1.58703213 4.10798232 -0.07646325 0.07715361 0.06734906 -O 3.33746355 5.67546195 0.02086554 0.00021710 0.10922766 0.03058613 -O 3.95394929 1.09120397 1.44031478 0.01491243 -0.11044476 -0.07070979 -O 0.23588248 2.25624645 3.93390252 -0.03377088 0.02483003 0.14585571 -O 4.28455448 3.87767417 2.62313257 0.03747598 0.04646420 -0.04101366 -O 1.23618917 7.43807839 1.62124761 0.00190275 -0.04520400 -0.07780777 -O 2.90144329 1.46668958 4.32842293 0.04642320 -0.00660739 0.15232179 -O 4.74984381 0.10945489 -1.15890935 0.04318882 -0.04762731 -0.02654620 -O 1.78748015 7.96235921 8.37571440 -0.04318882 0.04762731 0.02654620 -O 0.73567998 0.90549545 6.43056707 0.14975652 0.05070556 0.01910992 -O 2.25276948 4.19413993 4.59367248 -0.03747598 -0.04646420 0.04101366 -O 3.19986041 2.39635215 7.19593951 -0.00021710 -0.10922766 -0.03058613 -O 0.25978546 1.74890027 0.46560486 -0.02500509 -0.05948059 -0.03105980 -O 6.01717877 3.21388394 4.89404906 0.05451614 -0.08049829 -0.06907604 -O 2.58337467 6.98061013 5.77649027 -0.01491243 0.11044476 0.07070979 -O 0.52014519 4.85793016 2.32275599 -0.05451614 0.08049829 0.06907604 -O 6.30144148 5.81556765 3.28290253 0.03377088 -0.02483003 -0.14585571 -O 5.80164398 7.16631865 0.78623798 -0.14975652 -0.05070556 -0.01910992 -O 3.63588067 6.60512452 2.88838212 -0.04642320 0.00660739 -0.15232179 -O 5.30113479 0.63373571 5.59555744 -0.00190275 0.04520400 0.07780777 -O 6.27753850 6.32291383 6.75120019 0.02500509 0.05948059 0.03105980 -12 -Lattice="3.45704358 0.0 0.0 -1.72852179 2.99390932 -0.00011452 0.0 -0.00142485 39.40363965" Properties=species:S:1:pos:R:3:forces:R:3 energy=-79.82673954 dataset=MPtrj pbc="T T T" -Te -0.00000173 1.99565290 12.99513840 0.00000000 -0.00106001 -0.15516292 -Te -0.00000173 1.99571261 27.78208706 -0.00000000 -0.00055134 -0.21087503 -Te 1.72852354 0.99711711 1.81958017 -0.00000000 0.00393368 0.14668246 -Te 1.72852350 0.99796949 5.54143200 -0.00000000 -0.00100839 -0.17010017 -Te -0.00000173 1.99508106 9.24800361 0.00000000 0.00317047 0.27946631 -Te -0.00000173 1.99501874 24.03814633 0.00000000 0.00279814 0.19037206 -Mo 0.00000002 1.99576012 3.67882398 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0.00530838 0.00874665 -Li 1.63441103 -5.83270212 6.06469477 -0.01840594 0.02092164 -0.02974137 -Li 0.49855152 -0.70876048 5.78010554 -0.01262155 0.02209369 -0.02941120 -Li -0.94781905 -7.31140625 1.88929981 0.01850445 -0.02078560 0.02968047 -Li -2.08156116 -2.18443734 1.60494545 0.01310292 -0.02132639 0.03022657 -Nb -0.23625536 -3.55367344 5.09656413 -0.00470505 0.00189589 -0.01131146 -Nb -5.48619211 -3.68426091 4.96311138 -0.01689621 -0.00527647 -0.02042095 -Nb 5.03818570 -4.33343663 2.70777179 0.00160514 -0.00394811 0.00892610 -Nb -0.21223075 -4.46596109 2.57161939 0.02158852 0.00605856 0.01637938 -V 1.70216375 -7.68820159 0.42661473 -0.00151358 0.00134523 0.00004804 -V 2.38633642 -3.05832141 6.75686685 0.00003929 0.02603371 0.01508087 -V 2.41558254 -4.82888909 1.04753201 -0.00216284 -0.02555939 -0.01289549 -V -2.15042483 -0.33044577 7.24282259 0.00146671 -0.00146968 0.00383936 -V -2.86475949 -3.19103760 6.62109902 0.00886958 0.01567290 0.02169419 -V -2.83358618 -4.95906743 0.91358432 -0.00769213 -0.01645072 -0.02110521 -O -0.06121117 -7.04052583 6.57344186 0.00981571 0.00150223 0.02152985 -O -1.19695137 -1.91599960 6.28823684 0.03431680 0.00490309 0.02251452 -O 0.74770305 -6.10353074 1.38047461 -0.01026417 -0.00326227 -0.02173740 -O -0.38596678 -0.97725133 1.09692122 -0.03517658 -0.00506598 -0.02309386 -O 0.58561499 -4.23697437 7.06597776 -0.01202186 0.01515245 -0.05169368 -O -4.66491714 -4.36866342 6.93145630 -0.01017896 0.00147746 -0.04990909 -O 4.21611989 -3.65015265 0.73833188 0.01404519 -0.01502263 0.05131859 -O -1.03325221 -3.78149380 0.60329993 0.00860918 -0.00067142 0.04878978 -O 0.78486962 -5.17402358 4.25367544 -0.00461681 -0.03116720 -0.02378645 -O -0.35132082 -0.04910653 3.97108321 -0.00394698 -0.02576689 -0.03227667 -O -0.09831985 -7.97010369 3.70024609 0.00500769 0.03101685 0.02437130 -O -1.23170463 -2.84408644 3.41403267 0.00391588 0.02614111 0.03285039 -O 1.36193038 -3.23570098 1.99677714 0.01987347 0.00983377 0.00975411 -O 2.49665688 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0.03294004 0.05324495 -N 10.54685609 13.13789770 8.52975378 0.04791766 -0.03294004 -0.05324495 -N 10.56265692 9.26512305 4.04589500 0.04791766 0.03294004 -0.05324495 -N 2.67586070 5.67022412 4.76362456 -0.04791766 -0.03294004 0.05324495 -N 3.68450244 2.04308709 2.72753621 -0.06676277 -0.01156722 -0.06914042 -N 9.55401518 12.89226008 6.08198335 0.06676277 0.01156722 0.06914042 -N 9.56981600 9.51076067 1.59812457 0.06676277 -0.01156722 0.06914042 -N 3.66870162 5.42458650 7.21139499 -0.06676277 0.01156722 -0.06914042 -N 8.87747405 5.60233580 0.67493668 0.11225490 -0.03067405 0.25674640 -N 4.36104357 9.33301137 8.13458288 -0.11225490 0.03067405 -0.25674640 -N 4.37684440 13.07000938 3.65072409 -0.11225490 -0.03067405 -0.25674640 -N 8.86167322 1.86533779 5.15879547 0.11225490 0.03067405 0.25674640 -N 2.21682403 5.67009986 0.77321271 -0.07774973 -0.05446655 -0.15102991 -N 11.02169359 9.26524731 8.03630685 0.07774973 0.05446655 0.15102991 -N 11.03749442 13.13777344 3.55244807 0.07774973 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5.79449988 0.00000000 0.00000000 -0.00503119 -Li 2.20842200 3.31263300 0.95283888 0.00000000 0.00000000 -0.00503119 -Cu 0.00000000 1.10421100 7.26249150 0.00000000 0.00000000 -0.00000000 -Cu 2.20842200 1.10421100 2.42083050 0.00000000 0.00000000 0.00000000 -Sn 2.20842200 3.31263300 3.86292891 -0.00000000 0.00000000 -0.22361992 -Sn 2.20842200 1.10421100 8.70458991 -0.00000000 -0.00000000 -0.22361992 -Sn 0.00000000 -1.10421100 5.82039309 0.00000000 -0.00000000 0.22361992 -Sn 0.00000000 1.10421100 0.97873209 -0.00000000 0.00000000 0.22361992 -66 -Lattice="-5.64738675 5.65748694 -5.62447775 5.64738675 -5.65748694 -5.62447775 -5.64738675 -5.65748694 -5.62447775" Properties=species:S:1:pos:R:3:forces:R:3 energy=-549.51151969 dataset=MPtrj pbc="T T T" -K 0.00000000 -2.47681655 -5.62447775 -0.00000000 -0.11410683 0.00000000 -K -5.64738675 0.02070550 -8.82624692 -0.00000000 0.09021568 -0.03060255 -K 0.00000000 -5.63678144 -8.04718633 -0.00000000 0.09021568 0.03060255 -Ba -3.18258842 -0.01682921 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energy=-133.51090801 dataset=MPtrj pbc="T T T" -Sr -1.94374742 1.94374742 1.86506598 0.32863624 -0.32863624 0.11069157 -Sr -5.94043863 1.99588145 1.88421334 -0.28754134 0.28754134 0.08222829 -Sr -1.97083805 -1.97371123 1.85308238 -0.01768807 0.01768807 -0.21067911 -Sr -3.96872895 0.02417572 4.53413507 -0.32863624 0.32863624 -0.11069157 -Sr -3.94163832 3.94163437 4.54611867 0.01768807 -0.01768807 0.21067911 -Sr 0.02796226 -0.02795831 4.51498771 0.28754134 -0.28754134 -0.08222829 -Zn 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -Ru -3.97958657 0.03502936 -0.00680232 0.46273047 -0.46273047 0.02087894 -Ru -3.90425792 3.90426190 0.00522316 -0.46273047 0.46273047 -0.02087894 -O -1.97712939 1.97712548 4.32532146 0.08070408 -0.08070408 0.16231931 -O -5.90777508 1.96322580 4.27129079 0.03318621 -0.03318621 0.06677172 -O -1.96800475 -1.97654848 4.33838040 -0.09841195 0.09841195 0.19002111 -O -3.93534698 -0.00920234 2.07387959 -0.08070408 0.08070408 -0.16231931 -O 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-0.00000000 -0.01874091 -Ge 4.54670000 7.25614218 5.86937140 -0.00000000 -0.01874091 -0.02794019 -Ge 4.54670000 1.83725782 3.22402860 -0.00000000 0.01874091 0.02794019 -Ge 2.70944218 0.00000000 7.77072860 -0.01874091 -0.00000000 0.02794019 -Ge 1.32267140 2.70944218 0.00000000 -0.02794019 -0.01874091 -0.00000000 -Ge 0.00000000 1.32267140 6.38395782 -0.00000000 -0.02794019 0.01874091 -Ge 6.38395782 0.00000000 1.32267140 0.01874091 -0.00000000 -0.02794019 -Ge 7.77072860 6.38395782 0.00000000 0.02794019 0.01874091 -0.00000000 -Ge 0.00000000 7.77072860 2.70944218 -0.00000000 0.02794019 -0.01874091 -Ge 2.70944218 0.00000000 1.32267140 -0.01874091 -0.00000000 -0.02794019 -Ge 1.32267140 6.38395782 0.00000000 -0.02794019 0.01874091 -0.00000000 -Ge 6.38395782 0.00000000 7.77072860 0.01874091 -0.00000000 0.02794019 -Ge 7.77072860 2.70944218 0.00000000 0.02794019 -0.01874091 -0.00000000 -Ge 0.00000000 1.32267140 2.70944218 -0.00000000 -0.02794019 -0.01874091 -Ge 0.00000000 7.77072860 6.38395782 -0.00000000 0.02794019 0.01874091 -Os 6.82005000 2.27335000 6.82005000 -0.00000000 -0.00000000 -0.00000000 -Os 2.27335000 6.82005000 2.27335000 -0.00000000 -0.00000000 -0.00000000 -Os 6.82005000 6.82005000 2.27335000 -0.00000000 -0.00000000 -0.00000000 -Os 2.27335000 2.27335000 6.82005000 -0.00000000 -0.00000000 -0.00000000 -Os 2.27335000 6.82005000 6.82005000 -0.00000000 -0.00000000 -0.00000000 -Os 6.82005000 2.27335000 2.27335000 -0.00000000 -0.00000000 -0.00000000 -Os 2.27335000 2.27335000 2.27335000 -0.00000000 -0.00000000 -0.00000000 -Os 6.82005000 6.82005000 6.82005000 -0.00000000 -0.00000000 -0.00000000 -16 -Lattice="5.05803157 0.0 0.0 0.0 5.45375812 0.0 0.0 0.0 6.37128177" Properties=species:S:1:pos:R:3:forces:R:3 energy=-110.58259204 dataset=MPtrj pbc="T T T" -Li 2.81525525 1.80475109 4.77044970 0.00137391 -0.00103569 0.00624338 -Li 2.81525525 1.80475109 1.60083207 0.00137391 -0.00103569 -0.00624338 -Li 0.28623947 3.64900703 1.58480881 0.00137391 0.00103569 0.00624338 -Li 0.28623947 3.64900703 4.78647296 0.00137391 0.00103569 -0.00624338 -Mn 2.82775320 4.54951761 0.00000000 0.00840733 0.01056294 0.00000000 -Mn 0.29873741 0.90424051 3.18564089 0.00840733 -0.01056294 0.00000000 -Si 0.25353171 0.97437388 0.00000000 -0.03954732 0.01601791 0.00000000 -Si 2.78254749 4.47938424 3.18564089 -0.03954732 -0.01601791 0.00000000 -O 3.65709815 1.01333640 0.00000000 0.03866539 0.03567743 0.00000000 -O 0.81962180 1.74869328 5.02101290 0.00912692 -0.00907909 0.01414400 -O 3.34863758 3.70506484 1.83537202 0.00912692 0.00907909 0.01414400 -O 1.12808236 4.44042172 3.18564089 0.03866539 -0.03567743 0.00000000 -O 0.73622715 4.83568000 0.00000000 -0.02852706 0.01712497 0.00000000 -O 3.26524293 0.61807812 3.18564089 -0.02852706 -0.01712497 0.00000000 -O 3.34863758 3.70506484 4.53590975 0.00912692 0.00907909 -0.01414400 -O 0.81962180 1.74869328 1.35026887 0.00912692 -0.00907909 -0.01414400 -8 -Lattice="-3.3179282 3.33657231 -4.05366329 3.3179282 -3.33657231 -4.05366329 -3.3179282 -3.33657231 -4.05366329" Properties=species:S:1:pos:R:3:forces:R:3 energy=-54.68887404 dataset=MPtrj pbc="T T T" -Cs -3.31792820 -3.32294028 -10.13415823 0.00000000 0.01609701 0.00000000 -Cs -3.31792820 -3.32294028 -6.08049494 0.00000000 0.01609701 0.00000000 -C -3.30963139 -0.01200852 -8.10732658 0.00243602 0.02225865 -0.00000000 -C -0.00829684 -3.34858087 -8.10732662 -0.00243602 0.02225865 0.00000000 -N -2.46758474 -0.86525541 -8.10732658 -0.01029844 -0.01757972 -0.00000000 -N -0.85034014 -4.20182439 -8.10732253 0.01029844 -0.01757972 0.00000000 -O -0.86014425 -2.47294037 -4.05366333 0.00536208 -0.02077594 -0.00000000 -O -2.45778398 0.86363197 -4.05366329 -0.00536208 -0.02077594 -0.00000000 -4 -Lattice="-1.88283204 1.88317168 3.83990468 1.88316164 -1.88283247 3.8399 1.8832307 1.88323114 -3.83973985" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.13092798 dataset=MPtrj pbc="T T T" -Li 0.00032799 1.88323019 1.92003316 0.00047096 0.00043746 -0.00056262 -Li 1.88322432 0.00032498 1.92002691 -0.00020940 0.00113606 -0.00054447 -Li 1.88339375 1.88339218 0.00016445 0.00013303 0.00081045 -0.00055864 -Ni 1.88316384 -1.88281626 3.83988744 -0.00039459 -0.00238397 0.00166573 -19 -Lattice="4.882912 -0.173449 0.015671 -0.175841 5.147161 0.034688 0.023951 0.074115 9.624528" Properties=species:S:1:pos:R:3:forces:R:3 energy=-98.40536463 dataset=MPtrj pbc="T T T" -Ca 2.67196390 0.08648194 0.09790704 -0.00304074 -0.03110314 -0.44109398 -Co 0.06331509 3.03095768 0.13783713 -0.01015159 -0.19043321 -0.09111784 -Co 0.17402380 0.39533661 3.28372699 -0.12716690 -0.09686237 0.17869222 -Co 4.79568154 0.01748082 6.33369661 0.09367530 -0.03583086 0.36950209 -Co 2.60770008 2.59322676 1.95009185 -0.13662775 -0.06994985 -0.27042650 -Co 2.32666255 2.57795757 7.83801933 0.02788591 0.00351363 -0.28743090 -Co 2.26260078 2.70534609 4.73327738 0.06309519 0.10493391 0.43378708 -O 1.48313403 1.79211691 3.20094111 0.29244396 0.19711073 -0.30787372 -O 3.05879489 3.08460512 0.04026929 -0.12260052 0.01295775 0.72567062 -F 0.87831510 4.26196939 1.49158369 0.07644605 0.01167850 0.22522359 -F 0.88317530 4.12748014 8.12347643 -0.03696164 0.07554156 0.17457058 -F 0.85254759 4.39570663 4.90466528 0.17942930 -0.16108854 -0.41920354 -F 1.02125047 1.51108854 9.16595398 -0.00303708 0.05108527 0.04295339 -F 1.29748653 1.72896466 6.33081285 0.02701001 0.08442450 -0.14781491 -F 3.29855466 3.57023272 6.35244639 -0.18930556 -0.14822801 -0.13086906 -F 3.42118653 3.86699618 3.26365772 0.02032305 -0.07450669 0.02505240 -F 4.01776099 1.10145109 1.61993303 -0.01500499 0.08451914 0.21059432 -F 3.57899451 0.90542787 7.78673928 0.02190656 -0.05564444 0.21548919 -F 3.89228920 1.06356432 4.83293242 -0.15831857 0.23788210 -0.50570503 -7 -Lattice="0.0 0.0 -5.33309633 -2.36806678 -4.10161178 0.0 -2.77430318 4.33615249 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.62726421 dataset=MPtrj pbc="T T T" -Ag 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 0.00000000 0.00000000 -3.29262178 -0.00000000 0.00000000 1.64929770 -C 0.00000000 0.00000000 -2.04047455 -0.00000000 0.00000000 -1.64929770 -C -3.13150476 -0.06833759 0.00000000 -6.93820300 -6.77526213 0.00000000 -C -2.01086520 0.30287830 0.00000000 6.93820300 6.77526213 0.00000000 -C -1.26773291 1.59002113 0.00000000 -2.39844792 -9.39629085 -0.00000000 -C -1.50657027 2.74613136 0.00000000 2.39844792 9.39629085 0.00000000 -5 -Lattice="0.0 -3.90193431 -3.73294233 0.0 -3.90193431 3.73294233 -4.13076557 0.0 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.52638116 dataset=MPtrj pbc="T T T" -Ca 0.00000000 0.00000000 0.95709065 0.00000000 0.00000000 0.60398687 -Sn -2.06538279 -3.90193431 0.07803671 0.00000000 0.00000000 -1.43218787 -S -2.06538279 -3.90193431 2.99656958 0.00000000 0.00000000 1.25455697 -S -2.06538279 -1.97428035 1.63944869 0.00000000 1.34646673 -0.21317798 -S -2.06538279 -1.92765396 -2.09349364 0.00000000 -1.34646673 -0.21317798 -4 -Lattice="-11.01719699 -0.0 -6.36078103 -11.20848887 -0.00462978 6.69210832 -7.40637946 10.74935969 0.10666224" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.11620452 dataset=MPtrj pbc="T T T" -Sr -8.27542782 0.00000000 -4.77782002 -0.01675132 -0.00000000 -0.00967138 -Sr -2.74176917 0.00000000 -1.58296101 0.01675132 0.00000000 0.00967138 -Ag 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn -5.50859850 0.00000000 -3.18039052 0.00000000 0.00000000 -0.00000000 -2 -Lattice="1.232878 -2.135407 0.0 1.232878 2.135407 0.0 0.0 0.0 3.900192" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.74443058 dataset=MPtrj pbc="T T T" -Fe 1.23287800 0.71180376 0.97504800 0.00006481 -0.00119583 -0.00026759 -Fe 1.23287800 -0.71180376 2.92514400 -0.00006481 0.00119583 0.00026759 -26 -Lattice="5.495857 0.0 0.0 -2.135121 -6.174909 0.0 0.310688 2.959913 -8.499972" Properties=species:S:1:pos:R:3:forces:R:3 energy=-120.33726073 dataset=MPtrj pbc="T T T" -Na 3.23616421 -1.05039842 -5.11238466 -0.00082105 -0.00389598 -0.00563936 -Na 0.43525979 -2.16459758 -3.38758734 0.00082105 0.00389598 0.00563936 -H 1.33562934 0.69726913 -3.66556193 0.00339291 -0.00606259 -0.00186954 -H 2.33579466 -3.91226513 -4.83441007 -0.00339291 0.00606259 0.00186954 -H 0.53156743 0.27035450 -4.93655424 -0.00025173 -0.01255142 0.01217997 -H 3.13985657 -3.48535050 -3.56341776 0.00025173 0.01255142 -0.01217997 -H 3.26543675 -1.17876583 -2.16609036 -0.01089634 -0.00121481 -0.01664352 -H 0.40598725 -2.03623017 -6.33388164 0.01089634 0.00121481 0.01664352 -H 1.45116275 -1.74832264 -0.55590667 -0.00784341 -0.00308987 0.00405714 -H 2.22026125 -1.46667336 -7.94406533 0.00784341 0.00308987 -0.00405714 -H 2.12789144 -2.99138106 -1.26433684 -0.02458379 0.00519799 -0.01606577 -H 1.54353256 -0.22361494 -7.23563516 0.02458379 -0.00519799 0.01606577 -H -0.57673564 -3.25969027 -6.28598429 0.00237029 0.01854810 -0.00289572 -H 4.24815964 0.04469427 -2.21398771 -0.00237029 -0.01854810 0.00289572 -Cl -1.24186175 -4.61996471 -1.16788765 -0.00520779 -0.00365474 -0.01344932 -Cl 4.91328575 1.40496871 -7.33208435 0.00520779 0.00365474 0.01344932 -O 2.45965271 -3.15635248 -4.19250919 -0.00586125 -0.00488559 0.01316477 -O 1.21177129 -0.05864352 -4.30746281 0.00586125 0.00488559 -0.01316477 -O 1.86874308 -2.03882793 -1.40286088 -0.00885728 -0.01604453 -0.01032169 -O 1.80268092 -1.17616807 -7.09711112 0.00885728 0.01604453 0.01032169 -O 1.01232037 1.47535663 -7.39359864 0.00826196 -0.00019009 0.00004447 -O 2.65910363 -4.69035263 -1.10637336 -0.00826196 0.00019009 -0.00004447 -O 4.46887835 0.92062271 -5.89267359 0.01316470 -0.00160407 0.00339659 -O -0.79745435 -4.13561871 -2.60729841 -0.01316470 0.00160407 -0.00339659 -O -0.33502115 -2.43034348 -5.80423138 -0.00063593 0.01173922 -0.00638978 -O 4.00644515 -0.78465252 -2.69574062 0.00063593 -0.01173922 0.00638978 -48 -Lattice="0.0 5.70743068 -0.0 0.0 -0.0 9.07850974 15.07204668 0.0 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-373.51137248 dataset=MPtrj pbc="T T T" -Ta 9.92438914 1.42685767 9.03450166 0.43643895 0.00000000 -0.23218066 -Ta 2.38836580 1.42685767 4.58326295 0.43643895 -0.00000000 0.23218066 -Ta 5.14765754 4.28057301 0.04400808 -0.43643895 -0.00000000 0.23218066 -Ta 12.68368088 4.28057301 4.49524679 -0.43643895 0.00000000 -0.23218066 -Tl 9.21835042 1.42685767 4.01979743 -0.26019095 0.00000000 -0.03317698 -Tl 1.68232708 1.42685767 0.51945744 -0.26019095 -0.00000000 0.03317698 -Tl 5.85369626 4.28057301 5.05871231 0.26019095 -0.00000000 0.03317698 -Tl 13.38971960 4.28057301 8.55905230 0.26019095 0.00000000 -0.03317698 -V 12.67301394 1.42685767 2.20945171 -0.96783298 -0.00000000 0.37380544 -V 5.13699060 1.42685767 2.32980316 -0.96783298 0.00000000 -0.37380544 -V 2.39903274 4.28057301 6.86905803 0.96783298 0.00000000 -0.37380544 -V 9.93505608 4.28057301 6.74870658 0.96783298 -0.00000000 0.37380544 -V 6.59565438 1.42685767 7.42178739 -0.18951166 0.00000000 -0.54827988 -V 14.13167772 1.42685767 6.19597722 -0.18951166 -0.00000000 0.54827988 -V 8.47639230 4.28057301 1.65672235 0.18951166 -0.00000000 0.54827988 -V 0.94036896 4.28057301 2.88253252 0.18951166 0.00000000 -0.54827988 -O 12.27268199 5.68749765 3.16595705 -0.24674014 0.30166807 -0.33370988 -O 4.73665865 2.87364837 1.37329782 -0.24674014 -0.30166807 0.33370988 -O 2.79936469 2.83378231 5.91255269 0.24674014 0.30166807 0.33370988 -O 10.33538803 0.01993303 7.70521192 0.24674014 -0.30166807 -0.33370988 -O 2.79936469 0.01993303 5.91255269 0.24674014 -0.30166807 0.33370988 -O 10.33538803 2.83378231 7.70521192 0.24674014 0.30166807 -0.33370988 -O 12.27268199 2.87364837 3.16595705 -0.24674014 -0.30166807 -0.33370988 -O 4.73665865 5.68749765 1.37329782 -0.24674014 0.30166807 0.33370988 -O 5.64744058 -0.02767653 7.83789543 0.19382011 0.32699344 -0.47533317 -O 13.18346392 2.88139187 5.77986918 0.19382011 -0.32699344 0.47533317 -O 9.42460610 2.82603881 1.24061431 -0.19382011 0.32699344 0.47533317 -O 1.88858276 0.02767653 3.29864056 -0.19382011 -0.32699344 -0.47533317 -O 9.42460610 0.02767653 1.24061431 -0.19382011 -0.32699344 0.47533317 -O 1.88858276 2.82603881 3.29864056 -0.19382011 0.32699344 -0.47533317 -O 5.64744058 2.88139187 7.83789543 0.19382011 -0.32699344 -0.47533317 -O 13.18346392 -0.02767653 5.77986918 0.19382011 0.32699344 0.47533317 -O 11.77506239 1.42685767 0.65292896 0.14850391 -0.00000000 0.16033229 -O 4.23903905 1.42685767 3.88632591 0.14850391 0.00000000 -0.16033229 -O 3.29698429 4.28057301 8.42558078 -0.14850391 0.00000000 -0.16033229 -O 10.83300763 4.28057301 5.19218383 -0.14850391 -0.00000000 0.16033229 -O 8.07610813 1.42685767 8.33549863 -0.35467641 0.00000000 -0.05035791 -O 0.54008479 1.42685767 5.28226598 -0.35467641 -0.00000000 0.05035791 -O 6.99593855 4.28057301 0.74301111 0.35467641 -0.00000000 0.05035791 -O 14.53196189 4.28057301 3.79624376 0.35467641 0.00000000 -0.05035791 -O 14.26955123 1.42685767 1.92898904 0.96590605 0.00000000 -0.28902665 -O 6.73352789 1.42685767 2.61026583 0.96590605 -0.00000000 0.28902665 -O 0.80249545 4.28057301 7.14952070 -0.96590605 -0.00000000 0.28902665 -O 8.33851879 4.28057301 6.46824391 -0.96590605 0.00000000 -0.28902665 -O 6.90132408 1.42685767 5.77336161 -0.05121185 -0.00000000 0.47316395 -O 14.43734742 1.42685767 7.84440300 -0.05121185 0.00000000 -0.47316395 -O 8.17072260 4.28057301 3.30514813 0.05121185 0.00000000 -0.47316395 -O 0.63469926 4.28057301 1.23410674 0.05121185 -0.00000000 0.47316395 -32 -Lattice="6.061034 0.0 0.0 -1.533939 -6.335604 0.0 -2.110683 0.171974 -7.734477" Properties=species:S:1:pos:R:3:forces:R:3 energy=-206.11695374 dataset=MPtrj pbc="T T T" -Li 1.71746370 -0.64771805 -6.76462773 -0.00297491 -0.00387170 0.02993038 -Li 2.01977056 -3.90586162 -2.89074531 -0.06208248 -0.00392654 -0.06445564 -Li 3.38498442 -2.29302844 -4.87382654 -0.09255496 -0.02887024 -0.05778242 -Li 3.65480716 -5.45007692 -0.94542380 0.00418043 0.05809677 0.02474809 -Li -0.96857242 -3.87060156 -2.86065046 0.09255496 0.02887024 0.05778242 -Li -1.23839516 -0.71355308 -6.78905320 -0.00418043 -0.05809677 -0.02474809 -Li 0.69894830 -5.51591195 -0.96984927 0.00297491 0.00387170 -0.02993038 -Li 0.39664144 -2.25776838 -4.84373169 0.06208248 0.00392654 0.06445564 -Li 2.26354750 -3.16780200 0.00000000 -0.00000000 -0.00000000 0.00000000 -Mn 3.64021588 -1.54897293 -1.88858912 0.12631793 0.06410846 -0.03563719 -Mn -0.76696950 -3.16780200 0.00000000 -0.00000000 0.00000000 0.00000000 -Mn 1.75542876 -4.61086734 -5.85134842 -0.02078678 -0.08133023 0.04019374 -Mn -1.05534150 0.08598700 -3.86723850 -0.00000000 -0.00000000 0.00000000 -Mn -1.22380388 -4.61465707 -5.84588788 -0.12631793 -0.06410846 0.03563719 -Mn 0.66098324 -1.55276266 -1.88312858 0.02078678 0.08133023 -0.04019374 -Mn 1.97517550 0.08598700 -3.86723850 -0.00000000 0.00000000 0.00000000 -O 2.24259239 -1.19351028 -0.62389385 0.01722370 0.01627521 0.06726927 -O 0.48699620 -4.33265358 -4.37869626 -0.02692007 0.01193109 0.00838817 -O 1.86299286 -2.73925239 -6.32071515 -0.03171887 0.02798149 -0.02837721 -O 2.17193341 -5.96360456 -2.43274825 0.03989522 0.05077976 0.06924330 -O 3.45498549 -4.36877112 -4.42721463 -0.03455202 0.01538417 -0.04659473 -O 5.38057386 -1.29223735 -0.47347374 0.07884278 0.00020558 0.04184068 -O -0.87575381 -5.99714477 -2.45385564 0.03914464 0.01814735 0.02799073 -O -1.42620305 -2.76658187 -6.40915116 -0.03082285 -0.00364660 -0.02066780 -O 3.29216581 -0.16648523 -5.28062136 -0.03914464 -0.01814735 -0.02799073 -O 3.84261505 -3.39704813 -1.32532584 0.03082285 0.00364660 0.02066780 -O -1.03857349 -1.79485888 -3.30726237 0.03455202 -0.01538417 0.04659473 -O -2.96416186 -4.87139265 -7.26100326 -0.07884278 -0.00020558 -0.04184068 -O 0.55341914 -3.42437761 -1.41376185 0.03171887 -0.02798149 0.02837721 -O 0.24447859 -0.20002544 -5.30172875 -0.03989522 -0.05077976 -0.06924330 -O 0.17381961 -4.97011972 -7.11058315 -0.01722370 -0.01627521 -0.06726927 -O 1.92941580 -1.83097642 -3.35578074 0.02692007 -0.01193109 -0.00838817 -150 -Lattice="13.76622202 -7.94793711 0.0 1e-08 15.89587225 0.0 0.0 0.0 15.62232184" Properties=species:S:1:pos:R:3:forces:R:3 energy=-250.56963874 dataset=MPtrj pbc="T T T" -Mg 8.29163863 -4.78281311 0.00000000 0.00993814 -0.00846906 0.00000000 -Mg 5.47835395 -3.15856139 0.00000000 -0.01230349 0.00437215 0.00000000 -Mg 11.16791245 -6.41840454 0.00000000 0.01430491 0.00117485 -0.00000000 -Mg 2.62376799 -1.48543726 0.00000000 -0.00613500 0.01297584 -0.00000000 -Mg 13.74076360 -4.93296765 0.00000000 -0.00816990 -0.01180099 0.00000000 -Mg 2.62376799 1.48543688 0.00000000 -0.00613500 -0.01297584 -0.00000000 -Mg 5.47598341 -0.00000834 0.00000000 -0.02470444 0.00000000 -0.00000000 -Mg 11.02823720 -3.20558973 0.00000000 0.01235222 -0.02139468 0.00000000 -Mg 8.25647213 -1.59523618 0.00000000 -0.00961241 -0.01664919 0.00000000 -Mg 2.72965599 4.72788922 0.00000000 -0.00022276 -0.00038583 -0.00000000 -Mg 5.47835396 3.15856061 0.00000000 -0.01230349 -0.00437215 -0.00000000 -Mg 13.76243769 -1.62424455 0.00000000 0.00236535 -0.01284121 -0.00000000 -Mg 8.25647214 1.59523499 0.00000000 -0.00961241 0.01664919 0.00000000 -Mg 11.01951355 -0.00000874 0.00000000 0.01922482 -0.00000000 0.00000000 -Mg 5.50889377 6.35416710 0.00000000 -0.00395268 0.00684625 0.00000000 -Mg 2.74842059 7.94794396 0.00000000 0.00790536 -0.00000000 0.00000000 -Mg 13.76243769 1.62424258 0.00000000 0.00236535 0.01284121 -0.00000000 -Mg 8.29163864 4.78282782 0.00000000 0.00993814 0.00846906 -0.00000000 -Mg 11.02823720 3.20558815 0.00000000 0.01235222 0.02139468 0.00000000 -Mg 5.50889377 9.54170452 0.00000000 -0.00395268 -0.00684625 -0.00000000 -Mg 2.72965599 11.16798264 0.00000000 -0.00022276 0.00038583 -0.00000000 -Mg 8.30693760 7.94793553 0.00000000 0.00044551 -0.00000000 -0.00000000 -Mg 13.74076360 4.93296569 0.00000000 -0.00816990 0.01180099 -0.00000000 -Mg 11.16791246 6.41840294 0.00000000 0.01430491 -0.00117485 -0.00000000 -Mg 0.87210848 1.51053707 2.45921419 0.01527602 0.02645886 -0.04714214 -Mg 0.87210848 14.38533521 2.45921419 0.01527602 -0.02645886 -0.04714214 -Mg 12.02200494 7.94793534 2.45921419 -0.03055205 0.00000000 -0.04714214 -Mg 0.90714035 4.73235943 2.58333854 0.00982757 0.00154572 -0.00168072 -Mg 3.64477124 3.15180237 2.58333854 -0.00357515 0.00928379 -0.00168072 -Mg 9.21429668 6.36737066 2.58333854 -0.00625242 0.00773807 -0.00168072 -Mg 0.90714035 11.16351269 2.58333854 0.00982757 -0.00154572 -0.00168072 -Mg 9.21429668 9.52851617 2.58333854 -0.00625242 -0.00773807 -0.00168072 -Mg 3.64477124 12.74408525 2.58333854 -0.00357515 -0.00928379 -0.00168072 -Mg 6.42540699 4.76673465 2.59298517 0.00648029 -0.01122421 0.00901149 -Mg 0.91542183 7.94794401 2.59298517 -0.01296059 0.00000000 0.00901149 -Mg 6.42540699 11.12912078 2.59298517 0.00648029 0.01122420 0.00901149 -Mg 3.66533164 6.34854367 2.59332183 -0.00179470 -0.00310852 -0.01125220 -Mg 6.43557252 7.94792772 2.59332183 0.00358941 -0.00000000 -0.01125220 -Mg 3.66533165 9.54732806 2.59332183 -0.00179470 0.00310852 -0.01125220 -Mg 9.17473682 -3.17063998 2.60400187 -0.00453742 0.01965196 -0.00163575 -Mg 6.43300084 -1.58769695 2.60400187 0.01928779 0.00589646 -0.00163575 -Mg 6.43300084 1.58769603 2.60400187 0.01928779 -0.00589646 -0.00163575 -Mg 11.92470638 -1.58294368 2.60400187 -0.01475038 0.01375550 -0.00163575 -Mg 9.17473683 3.17063866 2.60400187 -0.00453742 -0.01965196 -0.00163575 -Mg 11.92470638 1.58294198 2.60400187 -0.01475038 -0.01375550 -0.00163575 -Mg 9.17748594 -0.00000860 2.60479392 -0.00000000 0.00000000 -0.00849362 -Mg 3.69789812 -0.00000813 2.61304064 -0.00532656 0.00000000 -0.00469425 -Mg 11.91727978 -4.74545751 2.61304064 0.00266328 -0.00461294 -0.00469425 -Mg 11.91727978 4.74545596 2.61304064 0.00266328 0.00461294 -0.00469425 -Mg 0.00000000 0.00000000 5.17701984 -0.00000000 0.00000000 0.00561604 -Mg 0.00451037 3.16042622 5.17572412 -0.00757359 -0.00261256 -0.00956534 -Mg 2.73473902 1.58412696 5.17572412 0.00152425 -0.00786521 -0.00956534 -Mg 0.00451037 12.73544603 5.17572412 -0.00757359 0.00261257 -0.00956534 -Mg 11.02695887 6.37162832 5.17572412 0.00604934 -0.00525264 -0.00956534 -Mg 2.73473903 14.31174490 5.17572412 0.00152425 0.00786521 -0.00956534 -Mg 11.02695888 9.52424235 5.17572412 0.00604934 0.00525264 -0.00956534 -Mg 8.26505387 11.12031958 5.19691237 0.00325560 -0.00632033 -0.00353872 -Mg 5.49796174 12.71790200 5.19691237 -0.00710136 -0.00034073 -0.00353872 -Mg 0.00322034 6.35034588 5.19691237 0.00384576 -0.00597960 -0.00353872 -Mg 5.49796174 3.17795341 5.19691237 -0.00710136 0.00034073 -0.00353872 -Mg 8.26505386 4.77555132 5.19691237 0.00325560 0.00632033 -0.00353872 -Mg 0.00322034 9.54552621 5.19691237 0.00384576 0.00597960 -0.00353872 -Mg 2.75183392 4.76633418 5.19954254 0.00588525 0.01019356 0.00108100 -Mg 2.75183392 11.12955341 5.19954254 0.00588525 -0.01019356 0.00108100 -Mg 8.26254057 7.94794340 5.19954254 -0.01177051 0.00000000 0.00108100 -Mg 2.75348793 7.94793601 5.20424361 -0.00704300 0.00000000 -0.00261257 -Mg 5.50636698 6.35855952 5.20424361 0.00352150 -0.00609942 -0.00261257 -Mg 5.50636698 9.53731210 5.20424361 0.00352150 0.00609942 -0.00261257 -Mg 8.25655267 -1.59511259 5.21073000 -0.01951399 -0.03379925 0.00484046 -Mg 11.01935248 -0.00000874 5.21073000 0.03902799 -0.00000000 0.00484046 -Mg 8.25655267 1.59511140 5.21073000 -0.01951399 0.03379925 0.00484046 -Mg 5.50320047 0.00000763 5.21220412 -0.01749897 0.00000000 0.00337362 -Mg 11.01461483 -3.18201098 5.21220412 0.00874949 -0.01515456 0.00337362 -Mg 11.01461484 3.18202546 5.21220412 0.00874949 0.01515456 0.00337362 -Mg 0.91679515 1.58792064 7.81116092 0.01918532 0.03322996 0.00000000 -Mg 3.66270628 -0.00000821 7.81116092 0.01133278 -0.00000000 -0.00000000 -Mg 11.93486200 -4.77592672 7.81116092 -0.00566639 0.00981448 0.00000000 -Mg 6.42539707 -1.59081008 7.81116092 0.02608495 0.00653143 0.00000000 -Mg 9.17584253 -3.17878152 7.81116092 -0.00738610 0.02585596 -0.00000000 -Mg 0.91400983 4.76047326 7.81116092 0.00332063 -0.00179889 -0.00000000 -Mg 3.66569755 3.17178459 7.81116092 -0.00321820 0.00197631 0.00000000 -Mg 9.17748594 -0.00000860 7.81116092 -0.00000000 0.00000000 0.00000000 -Mg 6.42539707 1.59080932 7.81116092 0.02608495 -0.00653143 -0.00000000 -Mg 11.93121808 -1.58797997 7.81116092 -0.01869886 0.01932453 -0.00000000 -Mg 3.66809604 6.35331569 7.81116092 -0.00600513 -0.01040119 -0.00000000 -Mg 6.42570227 4.76622320 7.81116092 0.00702978 -0.01217594 0.00000000 -Mg 0.91480373 7.94794401 7.81116092 -0.01405956 0.00000000 0.00000000 -Mg 9.17584253 3.17878037 7.81116092 -0.00738610 -0.02585596 -0.00000000 -Mg 11.93121808 1.58797842 7.81116092 -0.01869886 -0.01932453 0.00000000 -Mg 3.66809604 9.54253998 7.81116092 -0.00600513 0.01040119 -0.00000000 -Mg 6.43003010 7.94793559 7.81116092 0.01201025 -0.00000000 -0.00000000 -Mg 9.18652842 6.35923905 7.81116092 -0.00010243 0.00377520 -0.00000000 -Mg 0.91400983 11.13539886 7.81116092 0.00332063 0.00179889 -0.00000000 -Mg 11.93486200 4.77594091 7.81116092 -0.00566639 -0.00981448 0.00000000 -Mg 6.42570227 11.12964813 7.81116092 0.00702978 0.01217594 -0.00000000 -Mg 0.91679515 14.30795148 7.81116092 0.01918532 -0.03322996 0.00000000 -Mg 11.93264551 7.94794322 7.81116092 -0.03837063 0.00000000 0.00000000 -Mg 3.66569755 12.72407124 7.81116092 -0.00321820 -0.00197631 -0.00000000 -Mg 9.18652843 9.53661599 7.81116092 -0.00010243 -0.00377520 -0.00000000 -Mg 5.50320047 0.00000763 10.41011772 -0.01749897 0.00000000 -0.00337362 -Mg 11.01461483 -3.18201098 10.41011772 0.00874949 -0.01515456 -0.00337362 -Mg 11.01461484 3.18202546 10.41011772 0.00874949 0.01515456 -0.00337362 -Mg 8.25655267 -1.59511259 10.41159184 -0.01951399 -0.03379925 -0.00484046 -Mg 11.01935248 -0.00000874 10.41159184 0.03902799 -0.00000000 -0.00484046 -Mg 8.25655267 1.59511140 10.41159184 -0.01951399 0.03379925 -0.00484046 -Mg 2.75348793 7.94793601 10.41807823 -0.00704300 0.00000000 0.00261257 -Mg 5.50636698 6.35855952 10.41807823 0.00352150 -0.00609942 0.00261257 -Mg 5.50636698 9.53731210 10.41807823 0.00352150 0.00609942 0.00261257 -Mg 2.75183392 4.76633418 10.42277930 0.00588525 0.01019356 -0.00108100 -Mg 2.75183392 11.12955341 10.42277930 0.00588525 -0.01019356 -0.00108100 -Mg 8.26254057 7.94794340 10.42277930 -0.01177051 0.00000000 -0.00108100 -Mg 8.26505387 11.12031958 10.42540947 0.00325560 -0.00632033 0.00353872 -Mg 5.49796174 12.71790200 10.42540947 -0.00710136 -0.00034073 0.00353872 -Mg 0.00322034 6.35034588 10.42540947 0.00384576 -0.00597960 0.00353872 -Mg 5.49796174 3.17795341 10.42540947 -0.00710136 0.00034073 0.00353872 -Mg 8.26505386 4.77555132 10.42540947 0.00325560 0.00632033 0.00353872 -Mg 0.00322034 9.54552621 10.42540947 0.00384576 0.00597960 0.00353872 -Mg 0.00451037 3.16042622 10.44659772 -0.00757359 -0.00261256 0.00956534 -Mg 2.73473902 1.58412696 10.44659772 0.00152425 -0.00786521 0.00956534 -Mg 0.00451037 12.73544603 10.44659772 -0.00757359 0.00261257 0.00956534 -Mg 11.02695887 6.37162832 10.44659772 0.00604934 -0.00525264 0.00956534 -Mg 2.73473903 14.31174490 10.44659772 0.00152425 0.00786521 0.00956534 -Mg 11.02695888 9.52424235 10.44659772 0.00604934 0.00525264 0.00956534 -Mg 0.00000000 0.00000000 10.44530200 -0.00000000 0.00000000 -0.00561604 -Mg 3.69789812 -0.00000813 13.00928120 -0.00532656 0.00000000 0.00469425 -Mg 11.91727978 -4.74545751 13.00928120 0.00266328 -0.00461294 0.00469425 -Mg 11.91727978 4.74545596 13.00928120 0.00266328 0.00461294 0.00469425 -Mg 9.17748594 -0.00000860 13.01751229 -0.00000000 0.00000000 0.00849362 -Mg 9.17473682 -3.17063998 13.01830434 -0.00453742 0.01965196 0.00163575 -Mg 6.43300084 -1.58769695 13.01830434 0.01928779 0.00589646 0.00163575 -Mg 6.43300084 1.58769603 13.01830434 0.01928779 -0.00589646 0.00163575 -Mg 11.92470638 -1.58294368 13.01830434 -0.01475038 0.01375550 0.00163575 -Mg 9.17473683 3.17063866 13.01830434 -0.00453742 -0.01965196 0.00163575 -Mg 11.92470638 1.58294198 13.01830434 -0.01475038 -0.01375550 0.00163575 -Mg 3.66533164 6.34854367 13.02900001 -0.00179470 -0.00310852 0.01125220 -Mg 6.43557252 7.94792772 13.02900001 0.00358941 -0.00000000 0.01125220 -Mg 3.66533165 9.54732806 13.02900001 -0.00179470 0.00310852 0.01125220 -Mg 6.42540699 4.76673465 13.02933667 0.00648029 -0.01122421 -0.00901149 -Mg 0.91542183 7.94794401 13.02933667 -0.01296059 0.00000000 -0.00901149 -Mg 6.42540699 11.12912078 13.02933667 0.00648029 0.01122420 -0.00901149 -Mg 0.90714035 4.73235943 13.03899892 0.00982757 0.00154572 0.00168072 -Mg 3.64477124 3.15180237 13.03899892 -0.00357515 0.00928379 0.00168072 -Mg 9.21429668 6.36737066 13.03899892 -0.00625242 0.00773807 0.00168072 -Mg 0.90714035 11.16351269 13.03899892 0.00982757 -0.00154572 0.00168072 -Mg 9.21429668 9.52851617 13.03899892 -0.00625242 -0.00773807 0.00168072 -Mg 3.64477124 12.74408525 13.03899892 -0.00357515 -0.00928379 0.00168072 -Mg 0.87210848 1.51053707 13.16310765 0.01527602 0.02645886 0.04714214 -Mg 0.87210848 14.38533521 13.16310765 0.01527602 -0.02645886 0.04714214 -Mg 12.02200494 7.94793534 13.16310765 -0.03055205 0.00000000 0.04714214 -Rh 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -16 -Lattice="6.23017505 0.0094443 0.0 -3.10690853 5.38132287 0.0 0.0 0.0 9.80460765" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.26773853 dataset=MPtrj pbc="T T T" -Mg 0.00654200 1.79754773 6.12787978 0.06508062 0.03757431 0.00000000 -Mg -1.54717488 4.48805758 6.12787978 0.02390905 0.01380389 0.00000000 -Mg 3.13764337 1.78495388 1.22557596 0.07986403 0.03772807 0.00000000 -Mg 3.11425214 1.79900731 6.12787978 -0.05450370 0.00703508 0.00000000 -Mg 1.56118608 4.51545771 1.22557596 0.07260548 0.05030024 0.00000000 -Mg 1.56166110 4.48817360 6.12787978 -0.02115929 -0.05071912 0.00000000 -Mg 1.51695577 0.86731637 3.52385756 0.04288154 -0.10747708 -0.23493373 -Mg 1.51695577 0.86731637 8.73190200 0.04288154 -0.10747708 0.23493373 -Mg -0.04386137 3.57073068 3.52385756 -0.07163712 0.09087504 -0.23493373 -Mg -0.04386137 3.57073068 8.73190200 -0.07163712 0.09087504 0.23493373 -Mg 4.72147508 0.93217390 3.63318404 -0.02718872 -0.01569741 0.02058152 -Mg 4.72147508 0.93217390 8.62257553 -0.02718872 -0.01569741 -0.02058152 -Mg 3.17187222 3.62505898 3.58653881 0.04992459 0.02882397 -0.20261623 -Mg 3.17187222 3.62505898 8.66922075 0.04992459 0.02882397 0.20261623 -Mo -0.01427745 1.78552761 1.22557596 -0.09739491 -0.05623097 0.00000000 -C -1.56658339 4.47685203 1.22557596 -0.05636186 -0.03254053 0.00000000 -34 -Lattice="6.42492357 0.0 -2.00021746 -0.62425258 6.65129947 -2.00516953 0.00257149 -0.00147157 11.32715742" Properties=species:S:1:pos:R:3:forces:R:3 energy=-235.06714867 dataset=MPtrj pbc="T T T" -O 2.53887790 0.94815778 8.94576526 -0.10893966 0.16463853 0.27542243 -O 3.12772203 2.37602039 -0.48169863 -0.24602590 -0.16463853 -0.16491399 -O 3.26436458 5.70167012 -1.62399483 0.10893966 -0.16463853 -0.27542243 -O 2.67552045 4.27380751 7.80346906 0.24602590 0.16463853 0.16491399 -O 4.90414679 5.84071701 4.55104197 0.34746210 -0.10096663 -0.32808148 -O 0.52040475 4.13476063 1.78886670 0.47228863 0.10096663 0.07287538 -O 0.89909569 0.80911089 2.77072846 -0.34746210 0.10096663 0.32808148 -O 5.28283773 2.51506727 5.53290373 -0.47228863 -0.10096663 -0.07287538 -O 0.97354739 2.60202085 9.62829744 0.23745512 -0.19690713 0.14089988 -O 1.45158429 0.72215731 -0.15509174 0.11551455 0.19690713 -0.25078696 -O 2.46719292 5.33067506 0.90293869 -0.08038417 -0.20540686 0.22157386 -O 0.58486256 4.64480258 6.17557925 -0.19195063 0.20540686 -0.13679015 -O 3.33604956 1.31915284 6.41883174 0.08038417 0.20540686 -0.22157386 -O 5.21837992 2.00502532 1.14619118 0.19195063 -0.20540686 0.13679015 -O 3.75774086 1.37674134 4.01972724 0.02187339 0.07724600 0.05117044 -O 0.50242750 1.94743682 4.88219191 -0.01103773 -0.07724600 -0.05454381 -O 2.04550162 5.27308656 3.30204319 -0.02187339 -0.07724600 -0.05117044 -O 5.30081498 4.70239108 2.43957852 0.01103773 0.07724600 0.05454381 -O 3.00344019 3.35864422 5.25230743 0.19898375 -0.22240737 -0.01917215 -O 4.98244690 6.61683342 0.29020217 0.17470301 0.22240737 -0.09716460 -O 2.79980229 3.29118368 2.06946300 -0.19898375 0.22240737 0.01917215 -O 0.82079558 0.03299448 7.03156826 -0.17470301 -0.22240737 0.09716460 -O 4.35165819 5.92767059 7.47686217 -0.11551455 -0.19690713 0.25078696 -O 4.82969509 4.04780705 -2.30652701 -0.23745512 0.19690713 -0.14089988 -S 1.98546976 1.66282487 -1.16799783 -0.07278600 0.00000000 0.02265985 -S 3.81520123 4.98847460 -2.83738916 0.07278600 0.00000000 -0.02265985 -S -0.51811888 5.46854169 5.52965988 0.12800692 0.05733509 0.19212975 -S 1.92576664 4.50693595 2.06079770 -0.00367204 -0.05733509 -0.23083789 -S -0.10356221 1.18128621 3.79232801 -0.12800692 -0.05733509 -0.19212975 -S 3.87747584 2.14289195 5.26097273 0.00367204 0.05733509 0.23083789 -Nd 4.61698192 4.18636778 0.16785193 -0.15041635 0.03359127 -0.04248155 -Nd 2.77200780 5.78910986 5.56048471 -0.09972182 -0.03359127 0.12035497 -Nd 1.18626056 2.46346012 7.15391850 0.15041635 -0.03359127 0.04248155 -Nd 3.03123468 0.86071804 1.76128572 0.09972182 0.03359127 -0.12035497 -100 -Lattice="5.49231362 0.0057102 -0.00540665 0.00554132 5.55925673 -0.00650347 -0.03109917 -0.04296694 38.70833183" Properties=species:S:1:pos:R:3:forces:R:3 energy=-810.66305544 dataset=MPtrj pbc="T T T" -Ca 0.05302847 5.33323260 5.74049156 0.14661193 0.00127117 0.05232358 -Ca 0.02279269 5.30055393 36.74200354 0.10838692 -0.00437981 0.16938683 -Ca 2.69370976 2.55349344 5.74404559 -0.12176282 -0.00289817 0.04354805 -Ca 2.66273813 2.51425617 36.74138083 -0.15360047 -0.03147417 0.15352050 -Ca 2.80016806 3.00346759 1.88582499 0.12931174 0.01358777 0.08794676 -Ca 2.78261983 2.99539201 9.56935938 0.16971115 0.01519278 0.02645794 -Ca 2.77939372 3.00312951 25.11292499 0.29871547 -0.04952014 -0.07010693 -Ca 2.78616019 3.01264606 17.36345730 0.29701686 -0.05135689 -0.08972405 -Ca 2.78389751 2.99074200 32.90737905 0.26682400 -0.03904375 -0.05916912 -Ca 5.43809142 0.22352110 1.88997886 -0.13709708 0.00932068 0.09215752 -Ca 5.45333922 0.21234187 9.56931576 -0.13738361 0.00110658 0.01088558 -Ca 5.43148806 0.18559190 25.12804937 -0.25857588 -0.01734478 -0.05320196 -Ca 5.43740840 0.19419691 17.37838655 -0.24944474 -0.01467495 -0.06972724 -Ca 5.40261221 0.18383494 32.92247853 -0.24694262 0.00792935 -0.04902508 -La 0.04310046 5.38025687 13.62900947 -0.06048305 -0.03839951 -0.37098736 -La 0.02742496 5.37502025 21.38799773 -0.12017609 -0.02610872 -0.27639892 -La 0.02019930 5.36819992 29.14517031 -0.11337181 -0.02534203 -0.25995843 -La 2.68375612 2.58220946 13.62707171 0.05952012 0.03368757 -0.39183892 -La 2.67081116 2.56567898 21.38438436 0.06713543 0.01325799 -0.29569812 -La 2.66231839 2.55772956 29.14143371 0.06017442 0.01683878 -0.27985435 -Mg 2.73601275 5.53282771 23.27738256 0.00114883 -0.00253338 -0.09357929 -Mg 2.74172773 5.54375829 15.53732074 -0.00306671 -0.00677960 -0.10332899 -Mg 2.72946529 5.52118982 31.02945487 0.00669292 -0.01162184 -0.08707879 -Ti 5.42665878 2.73696441 38.67130461 -0.09826809 -0.01927493 0.17942926 -Ti 0.01575141 2.77794910 3.81240215 0.06902422 0.01606011 0.14457045 -Ti 0.02065319 2.78058524 7.65464415 -0.00717993 0.00887069 0.05799420 -Ti 5.48416891 2.74922004 11.50620470 -0.00467794 -0.00134634 -0.22498080 -Ti 5.46574160 2.76852640 15.58070894 0.16480851 -0.02541734 -0.16324141 -Ti 5.46040591 2.75984875 23.34329441 0.14368231 -0.02764055 -0.07463003 -Ti 5.45892074 2.75167332 27.05280499 -0.10534573 0.02560385 0.04343258 -Ti 5.45218573 2.75054678 31.10508490 0.18205872 -0.03444040 -0.00646887 -Ti 2.73379906 0.00250157 3.80525124 -0.05414116 0.01945150 0.12908806 -Ti 2.76778896 5.52443084 11.53548724 -0.04065843 0.00186937 -0.38017248 -Ti 2.73413066 5.53624999 19.24801483 0.13158940 0.07691095 0.27159556 -Ti 2.71178205 5.50399371 38.62487492 0.02643786 -0.02999223 0.06934724 -Ti 2.71962112 5.52627996 26.99681017 0.12648645 0.07576948 0.28836119 -Ti 2.67282261 -0.00776728 34.75541263 0.10875464 0.11894471 0.62204443 -Ti 2.78245985 0.01621435 7.68724096 0.10173857 0.02511263 0.12237389 -Ti 5.47328490 2.75933231 19.30086474 -0.10301552 0.02260652 0.02445964 -Ti -0.01639394 2.76824895 34.84100544 -0.02834610 0.05489881 0.24566050 -O 0.49554703 2.64905982 1.96574627 -0.24981437 0.09156309 -0.10982990 -O 0.49077130 2.64012662 9.66774805 -0.30477713 0.09939371 0.00912299 -O 0.52806644 2.60598089 17.43662849 -0.27874662 0.08181060 0.12498110 -O 0.52449453 2.59705985 25.19059064 -0.28334068 0.08306344 0.12864240 -O 0.50413339 2.58581307 32.96824675 -0.24389820 0.07561055 0.13165444 -O 1.20291654 1.21506497 4.24079760 -0.03676885 0.01196893 -0.12337937 -O 1.22243541 1.24418348 11.92788484 -0.03810066 -0.02842132 0.05104701 -O 1.20127679 1.21918944 27.44743020 -0.04015576 -0.03343535 0.04535214 -O 1.20622559 1.22957664 19.69724910 -0.04103740 -0.04364396 0.02191690 -O 1.18254931 1.20333808 7.38951530 -0.09456404 -0.03315160 -0.00771544 -O 1.17442033 1.16998933 35.24049959 -0.03793065 -0.03165044 -0.06538785 -O 1.17125223 1.25902102 15.10020492 0.11610090 -0.13975170 0.13722410 -O 1.16032215 1.25008271 22.85532202 0.11106758 -0.12706048 0.15827989 -O 1.15500097 1.24309291 30.61540573 0.10809017 -0.12178289 0.15959745 -O 1.17614715 1.17009735 38.37803027 -0.02678152 0.02162388 0.02205605 -O 1.53490283 3.99139472 4.23594789 0.02128000 0.00359518 -0.12157802 -O 1.53032604 3.96816409 7.38782482 0.01173698 -0.03015708 -0.00444188 -O 1.50852819 4.01697051 11.92730166 0.03873702 0.00127219 0.04168668 -O 1.48036553 3.94590175 15.10551466 0.20382716 0.16060668 0.14138117 -O 1.46932584 3.93400083 22.85981356 0.18738697 0.15301233 0.15431450 -O 1.48798994 3.98770170 19.70762898 0.04466578 0.00354423 0.03251795 -O 1.49808060 3.93783751 35.23977957 0.02450379 -0.02765175 -0.05752985 -O 1.52968863 3.95628349 38.37365454 0.04962013 -0.02627069 0.01044282 -O 1.48426373 3.98142223 27.45674540 0.04155067 -0.00760333 0.06092222 -O 1.46149385 3.92623197 30.62084319 0.18286445 0.14999024 0.15796151 -O 2.26535741 5.43306801 1.96251215 0.22119764 0.08524791 -0.02073773 -O 2.24362205 5.41879377 9.66075698 0.30381625 0.09365365 -0.02417685 -O 2.19213913 5.36522870 25.24215436 0.27022228 0.07067190 -0.09999565 -O 2.19426396 5.37050997 17.49582304 0.27782367 0.07640199 -0.12201545 -O 2.19334285 5.36072383 33.01464597 0.18842765 0.04776600 -0.20459216 -O 3.16951264 0.07874001 13.45425829 -0.13703138 -0.10789261 -0.03295176 -O 3.22485788 0.12147978 5.82850227 -0.23598057 -0.09707803 -0.08621458 -O 3.17083740 0.07936635 21.20889695 -0.13558918 -0.13669785 0.01839527 -O 3.16562195 0.07133319 28.96076091 -0.12671743 -0.13363360 0.04742168 -O 3.21275527 0.09145501 36.82045174 -0.22679801 -0.11172774 0.09387790 -O 3.96889982 1.57709875 0.37364714 0.00653757 0.00565141 -0.09225751 -O 3.94383627 1.56690028 3.53154037 -0.05009855 0.01149734 -0.01287966 -O 3.96390838 1.55444260 11.23122527 -0.09232746 0.03420578 0.01058152 -O 3.93566672 1.54512659 8.09667556 -0.06688410 -0.00965340 -0.10906952 -O 3.98941393 1.59381110 23.54963508 -0.29069132 -0.17903094 0.04133898 -O 3.95549836 1.54641684 18.96089086 -0.09087748 -0.00829343 0.02093900 -O 3.99497823 1.60361575 15.79170584 -0.30324207 -0.18957763 0.02956037 -O 3.95172107 1.53961596 26.71107125 -0.08815168 -0.01193053 0.03945348 -O 3.98126719 1.58440095 31.30833825 -0.29057152 -0.18409867 0.06978130 -O 3.91284853 1.52668127 34.49852253 -0.06292464 -0.05321871 0.03645121 -O 4.29922713 4.34224576 0.37179499 0.07264922 -0.01399668 -0.08880638 -O 4.27369998 4.33723037 8.09421610 0.01669922 -0.05339794 -0.12298866 -O 4.29583719 4.34789118 3.52663767 0.03491688 -0.00231718 -0.00821118 -O 4.35258119 4.28955543 15.79649173 -0.10105115 0.33066272 0.05333280 -O 4.34397575 4.27856825 23.54903871 -0.09013422 0.30945913 0.06349302 -O 4.26705298 4.29642931 26.71945057 0.08802091 0.01399895 0.03948557 -O 4.27111285 4.33124122 11.22927579 0.07871770 0.04208023 0.00882781 -O 4.27172811 4.30654300 18.97076266 0.08507258 0.01199940 0.02271047 -O 4.33773391 4.26937941 31.30958845 -0.10012980 0.31870441 0.09366610 -O 4.27802511 4.29210567 34.50049423 0.05220908 -0.03924397 0.04154919 -O 4.99168454 2.90813128 5.82051423 0.24901467 -0.09866305 -0.10389361 -O 5.05645073 2.85548476 13.47679551 0.05137860 -0.07685591 0.06253645 -O 5.04048570 2.83871055 21.23190272 0.07959581 -0.11165368 -0.04077777 -O 5.03629821 2.82972931 28.98762947 0.07010499 -0.10863635 -0.02848992 -O 4.96958694 2.86925780 36.80692304 0.25498738 -0.10957916 -0.12999533 -19 -Lattice="8.61810369 -0.38099156 0.50559179 1.07488812 3.80431258 1e-08 2.24164836 -0.63336568 6.16554309" Properties=species:S:1:pos:R:3:forces:R:3 energy=-168.19892649 dataset=MPtrj pbc="T T T" -Mn 5.81491823 2.46504225 5.14986293 0.18450225 -0.05213013 0.23875190 -Mn 6.11972194 0.32491309 1.52127196 -0.18450225 0.05213013 -0.23875190 -Mn 1.72761942 -0.48812752 4.77828338 -0.83679967 0.23643336 0.22001150 -Mn 0.51402894 -0.14523816 1.38725971 0.83679967 -0.23643336 -0.22001150 -Mn 7.99220304 1.84986176 2.72206032 -0.16207871 0.04579448 -0.20972843 -Mn 3.94243713 0.94009358 3.94907457 0.16207871 -0.04579448 0.20972843 -Mn 9.02812877 1.55716860 5.78219062 0.09402524 -0.02656633 0.23544214 -Mn 2.90651140 1.23278674 0.88894427 -0.09402524 0.02656633 -0.23544214 -Mn 5.01624211 2.69070589 2.12054366 -0.22298976 0.06300457 -0.40364529 -Mn 6.91839806 0.09924945 4.55059123 0.22298976 -0.06300457 0.40364529 -Co 1.65826824 1.58547345 3.08277155 0.00000000 -0.00000000 0.00000000 -N 3.45594418 3.13155572 0.76313774 -0.02237101 0.00632083 0.42441175 -N 8.47869599 -0.34160038 5.90799715 0.02237101 -0.00632083 -0.42441175 -N 4.47155041 2.84460371 4.01816848 0.43526490 -0.12298183 -0.41018254 -N 7.46308976 -0.05464837 2.65296641 -0.43526490 0.12298183 0.41018254 -N 7.49808946 1.98947101 4.64478179 0.07748400 -0.02189271 -0.29948510 -N 4.43655071 0.80048433 2.02635310 -0.07748400 0.02189271 0.29948510 -N 1.09322608 1.74512306 1.37161162 -0.17469170 0.04935821 -0.19203386 -N 2.22331040 1.42582384 4.79393148 0.17469170 -0.04935821 0.19203386 -37 -Lattice="14.57280786 0.18468107 14.39610904 2.90603872 3.97769828 2.94741872 -0.4918562 0.09275409 6.24167604" Properties=species:S:1:pos:R:3:forces:R:3 energy=-242.96720182 dataset=MPtrj pbc="T T T" -Li 14.02967544 0.26707520 19.53380142 0.00541468 0.02044333 -0.00926007 -Li 6.41010706 0.12826129 6.63679903 0.02723383 0.02565262 -0.00337469 -Li 5.75838351 2.07335195 11.13159131 -0.05375572 -0.19126285 -0.01383691 -Li 7.81089049 2.51634578 7.99350590 -0.03031693 0.05455752 -0.09697575 -Li 11.69546365 0.37938734 12.73352318 -0.00510880 0.03122925 0.02575086 -Li 11.01202883 2.97508688 16.05756814 -0.00423181 -0.04981214 0.00048272 -Li 13.38374167 4.07516246 18.87361024 0.09284286 0.10909758 -0.01538070 -Mn 0.91909622 1.74073128 6.92468185 0.03739042 -0.01356499 -0.09571903 -Mn 4.24250265 2.89059213 6.30657000 0.08377150 0.01671717 0.01522210 -Mn 3.66305075 0.65505517 9.04746354 -0.03839668 -0.04266794 -0.04973547 -Mn 5.57074737 3.53367444 8.73852988 0.07309141 -0.00775331 -0.00624139 -Mn 8.66125471 1.81057277 10.89142451 -0.04682522 0.08849533 -0.03874914 -Mn 10.05425690 3.92193600 12.36672135 -0.01378952 -0.03379452 0.00997860 -Mn 9.51497405 1.42144300 13.98475213 0.17245855 -0.08960113 -0.00023947 -Mn 12.96795522 2.34561333 14.26501590 -0.06857844 -0.03373881 0.04631065 -Mn 13.61767169 1.53706721 17.03293908 0.01225496 -0.07248799 0.26776057 -Mn 16.24902943 2.96305391 18.67112291 0.03443549 -0.27330220 0.06909909 -O 12.79775194 1.71413590 18.73662432 -0.01113348 -0.00884089 -0.11448935 -O 14.05938169 0.71512511 15.23247805 0.05978368 0.05230244 -0.01852467 -O 2.17893332 0.23893919 7.60621673 -0.00726553 0.06732596 -0.04739254 -O 4.37746085 0.56027178 5.85031714 -0.09595768 0.17754460 -0.15036586 -O 6.22962082 3.01581637 6.77179195 0.03029501 -0.01159319 -0.06705999 -O 4.01879147 2.42011042 8.34606403 0.06721275 -0.01608293 0.06509835 -O 4.36609888 1.48046719 4.67454778 -0.04886000 0.00242598 0.00127598 -O 7.03245763 1.85744334 9.77883702 0.05932352 0.06431958 0.02891629 -O 9.29093331 2.21883522 15.73534296 0.01650807 0.02548032 -0.06487505 -O 8.37689046 3.69075548 11.31918096 -0.00775542 0.08127038 -0.04362971 -O 7.66215219 0.70318883 13.88521913 0.05312682 0.05091913 -0.04387910 -O 10.10326737 1.91630307 12.12482936 -0.06890098 0.01503970 0.11661136 -O 11.71555470 3.94407023 13.44353188 -0.08542004 -0.01944941 0.01621871 -O 9.03160770 3.63821952 13.86682121 -0.05170566 0.04724368 0.04079044 -O 14.26205334 3.26279382 20.37339398 0.04862510 -0.09938666 0.11569305 -O 11.34701111 1.25168876 14.54958145 -0.13975915 0.05593615 -0.03562116 -O 15.65254655 2.51237418 16.89024328 -0.02358409 -0.07505680 -0.02273956 -O 12.88978122 3.04473469 16.13332204 -0.05925901 0.06198389 -0.00494181 -O 1.30733487 1.06380288 5.09353423 0.03831775 0.03289390 0.12091498 -O 2.35150826 3.39929185 6.07642194 -0.05148222 -0.04248277 0.00290768 -56 -Lattice="8.44108874 -0.01901568 -0.00425609 -0.02662217 11.67592509 0.00346659 -0.00297466 0.00176277 5.80601702" Properties=species:S:1:pos:R:3:forces:R:3 energy=-367.76582713 dataset=MPtrj pbc="T T T" -Mg 6.57976979 11.62926995 1.45207757 -0.04096496 -0.00437994 0.00454336 -Mg 1.81507498 11.65410266 4.35654405 0.05088250 -0.02782928 -0.00461349 -Mg 2.05029800 8.76767323 4.36327670 -0.11192921 0.04933844 -0.04651239 -Mg 2.10241411 2.91504699 4.35687012 0.02980927 -0.04686858 0.01067447 -Mg -0.00060024 4.42398550 0.01952978 0.02077875 -0.07684748 0.02837612 -Mg 8.35746635 7.29778056 2.90155411 -0.15022465 0.01878231 -0.01904048 -Mg 8.37714139 7.29254482 0.00019602 -0.19052880 0.02168068 0.01046816 -Mg -0.00544591 4.42816858 2.88553806 0.04130864 -0.08002705 -0.01589491 -Mg 2.49589815 5.78683713 4.37395276 0.13470922 -0.13436371 0.00597669 -Mg 6.00980471 5.84447310 1.43911106 -0.03181746 0.09155846 0.03347843 -Mg 6.41661622 2.88421848 1.44606321 0.07369076 -0.02630826 0.01295550 -Mg 6.34092524 8.76731749 1.44346905 -0.02290280 0.13795253 -0.00276411 -Mg 4.19813525 10.21048181 2.93869647 0.03817771 0.12235624 -0.10912637 -Mg 4.32850550 1.34337861 5.71881636 0.08764148 -0.02132148 -0.00261179 -Mg 4.29888484 1.35792451 2.96193372 0.00617214 0.00700514 -0.06710903 -Mg 4.19866847 10.21339736 5.75754016 0.04145750 0.10552208 0.11163459 -Si 1.10202641 1.48077768 1.46428698 -0.02048833 -0.03391877 0.01003882 -Si 1.13638328 10.11921058 1.45388495 -0.02616702 -0.03385208 -0.00753972 -Si 7.28131744 10.18341728 4.35205704 0.26996488 -0.10316017 -0.00995918 -Si 7.33324295 1.51878440 4.34826884 0.15042842 0.01143684 0.00037144 -Si 5.32861562 7.34601208 4.34741977 -0.13166911 0.05212220 0.00364948 -Si 5.36935875 4.28555113 4.35001889 -0.07863441 0.04073122 0.01128742 -Si 3.01460007 4.52417207 1.46373851 -0.21532929 -0.33723143 -0.01195329 -H 3.17653740 2.36274420 1.35583903 -0.04914802 -0.03052777 -0.11028704 -O 0.27808500 11.65174518 1.45439799 0.01597337 0.01903452 0.00089569 -O 8.16933164 0.02440866 4.34884436 0.01260076 0.05649556 0.00437629 -O 4.53280103 0.03284591 1.44336094 0.02110442 0.15626144 -0.00011985 -O 3.89482800 11.64801736 4.34868751 0.02918541 0.02693385 -0.00094241 -O 0.04914703 2.76244888 1.45477436 0.00488834 -0.02224960 0.00614621 -O 0.03036818 8.88660145 1.45286242 -0.01390205 -0.01053279 0.00188732 -O 8.32643964 8.91845252 4.35367554 -0.09450275 0.10133588 -0.00069263 -O 8.40794306 2.78306782 4.35313338 -0.02178297 -0.02339909 0.00351743 -O 2.11871068 4.34132480 0.07481811 0.00222977 0.04335612 -0.00924597 -O 1.89073136 7.20697052 3.14130602 -0.05623446 -0.06281655 0.01135451 -O 6.25285406 7.32925863 2.97207392 0.01718611 0.00812684 -0.06827044 -O 6.28275668 4.26965822 5.73061438 0.01049026 -0.00381166 0.04608759 -O 6.25797277 7.33215740 5.71977060 -0.00094993 0.00539905 0.08092502 -O 6.27919183 4.26700333 2.96774012 0.01515554 -0.00385880 -0.03902074 -O 2.11341086 4.34312678 2.84621081 0.01245326 0.04557239 0.02304378 -O 1.90977977 7.22703829 5.59548951 -0.05009918 -0.08799176 -0.00447766 -O 4.56111336 5.79372612 4.35456205 0.05289346 -0.04617412 0.00397654 -O 4.07726608 5.66878970 1.46247241 0.18287051 0.09217998 -0.01570619 -O 0.16071972 5.84324197 4.35315485 -0.04305982 0.01529323 0.01398043 -O 8.09752854 5.81368064 1.44628356 -0.05101502 -0.01751383 0.00986754 -O 4.23652570 8.60317020 4.34674112 -0.01937859 -0.06557598 0.00583099 -O 4.27307157 3.01042962 4.35587133 0.00931486 -0.03396303 -0.00304298 -O 3.97603092 2.94771336 1.45589327 0.02271930 0.02070357 0.01127719 -O 4.39222332 9.01793826 1.44305829 0.07820883 -0.00676398 0.01971841 -O 6.38265807 10.23517313 2.97911869 -0.01621064 0.07283422 -0.08286380 -O 6.40529048 1.47317381 5.72610219 -0.00405778 0.02020599 0.04562320 -O 2.08340349 1.49473143 0.11504224 0.00500388 -0.00443324 -0.02396225 -O 2.02439133 10.18420048 2.84424651 0.02640476 -0.02704223 0.01649689 -O 2.05971462 1.48076071 2.82471242 -0.00935265 -0.01709270 0.06573191 -O 2.02518587 10.19506636 0.06367001 0.01942200 -0.04316404 -0.02306844 -O 6.37919499 10.24004391 5.72221970 -0.01567059 0.07030243 0.09614318 -O 6.40162922 1.47308217 2.97311534 -0.01710561 0.02049816 -0.03150946 -6 -Lattice="-1.71777889 -2.97502671 0.0 -1.71777889 2.97502671 0.0 0.0 0.0 -13.54240217" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.06139852 dataset=MPtrj pbc="T T T" -Nb -1.71777889 -0.99159503 -10.15680163 -0.00000000 -0.00067051 0.00000000 -W -1.71777889 0.99152452 -3.38560054 -0.00000000 0.00271301 0.00000000 -Se -1.71777889 0.99171117 -8.41638356 0.00000000 0.00031376 -0.56168861 -Se -1.71777889 -0.99167589 -5.08109738 -0.00000000 -0.00133501 0.85292207 -Se -1.71777889 -0.99167589 -1.69010371 0.00000000 -0.00133501 -0.85292207 -Se -1.71777889 0.99171117 -11.89721969 0.00000000 0.00031376 0.56168861 -12 -Lattice="-0.0 -4.46954317 0.0 -7.25637117 0.0 0.0 0.0 0.0 -8.01189294" Properties=species:S:1:pos:R:3:forces:R:3 energy=-81.14822421 dataset=MPtrj pbc="T T T" -Tb -7.13302469 -3.35215738 -2.50024571 -0.02877314 0.00000000 -0.04424291 -Tb -0.12334648 -1.11738579 -5.51164723 0.02877314 -0.00000000 0.04424291 -Tb -3.75153207 -1.11738579 -6.50619218 0.02877314 -0.00000000 -0.04424291 -Tb -3.50483910 -3.35215738 -1.50570076 -0.02877314 0.00000000 0.04424291 -Sb -6.03497384 -3.35215738 -7.32401368 0.25003966 -0.00000000 -0.10437349 -Sb -1.22139733 -1.11738579 -0.68787926 -0.25003966 0.00000000 0.10437349 -Sb -4.84958291 -1.11738579 -3.31806721 -0.25003966 0.00000000 -0.10437349 -Sb -2.40678826 -3.35215738 -4.69382573 0.25003966 -0.00000000 0.10437349 -Ir -5.16599618 -3.35215738 -4.79286835 0.03792914 -0.00000000 0.31498436 -Ir -2.09037499 -1.11738579 -3.21902459 -0.03792914 0.00000000 -0.31498436 -Ir -5.71856057 -1.11738579 -0.78692188 -0.03792914 0.00000000 0.31498436 -Ir -1.53781060 -3.35215738 -7.22497106 0.03792914 -0.00000000 -0.31498436 -16 -Lattice="6.45713982 0.01158253 0.0 -3.21853914 5.5746727 0.0 0.0 0.0 10.14505738" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.21990918 dataset=MPtrj pbc="T T T" -Ca 0.00919732 1.86353059 1.26813217 -0.09921479 -0.05728168 0.00000000 -Mg 0.00382750 1.86043029 6.34066086 0.02933498 0.01693656 0.00000000 -Mg -1.60696039 4.64689007 6.34066086 -0.02428390 -0.01402032 0.00000000 -Mg 3.22161616 1.84781559 1.26813217 0.01895234 -0.05023810 0.00000000 -Mg 3.22830417 1.86565934 6.34066086 -0.04462585 0.05084643 0.00000000 -Mg 1.60179715 4.65342410 1.26813217 -0.03403131 0.04153225 0.00000000 -Mg 1.62059433 4.65029415 6.34066086 0.02172138 -0.06407033 0.00000000 -Mg 1.64381500 0.86359221 3.79398617 0.00312436 -0.00804698 -0.02941680 -Mg 1.64381500 0.86359221 8.88733556 0.00312436 -0.00804698 0.02941680 -Mg -0.03947241 3.77913121 3.79398617 -0.00540671 0.00672926 -0.02941680 -Mg -0.03947241 3.77913121 8.88733556 -0.00540671 0.00672926 0.02941680 -Mg 4.81458926 0.92148354 3.87966777 -0.00013241 -0.00007645 0.03132718 -Mg 4.81458926 0.92148354 8.80165395 -0.00013241 -0.00007645 -0.03132718 -Mg 3.28104349 3.75253911 3.71412194 0.03286157 0.01897263 -0.11317675 -Mg 3.28104349 3.75253911 8.96719978 0.03286157 0.01897263 0.11317675 -Mo -1.56952136 4.66850550 1.26813217 0.07125354 0.04113825 0.00000000 -12 -Lattice="3.90631027 0.0 0.0 0.0 9.66019389 0.0 0.0 0.0 3.46170522" Properties=species:S:1:pos:R:3:forces:R:3 energy=-57.9584696 dataset=MPtrj pbc="T T T" -Zn 0.97657757 2.41504847 1.05552896 0.00000000 0.00000000 -0.02570736 -Zn 2.92973270 7.24514542 2.40617626 0.00000000 0.00000000 0.02570736 -Cu 0.97657757 5.66098848 0.64238511 0.00000000 -0.00740738 -0.07371509 -Cu 0.97657757 8.82930236 0.64238511 0.00000000 0.00740738 -0.07371509 -Cu 2.92973270 0.83089153 2.81932011 0.00000000 -0.00740738 0.07371509 -Cu 2.92973270 3.99920541 2.81932011 0.00000000 0.00740738 0.07371509 -O 0.97657757 7.24514542 1.71810059 0.00000000 0.00000000 0.15171322 -O 0.97657757 0.84269030 3.12894216 0.00000000 0.17048427 -0.15023114 -O 0.97657757 3.98740664 3.12894216 0.00000000 -0.17048427 -0.15023114 -O 2.92973270 2.41504847 1.74360463 0.00000000 0.00000000 -0.15171322 -O 2.92973270 5.67278725 0.33276306 0.00000000 0.17048427 0.15023114 -O 2.92973270 8.81750359 0.33276306 0.00000000 -0.17048427 0.15023114 -24 -Lattice="3.10601294 -0.00518265 4.97869295 3.11015986 -0.00569972 -4.9800275 -0.02331183 12.6541632 0.00067843" Properties=species:S:1:pos:R:3:forces:R:3 energy=-123.77599892 dataset=MPtrj pbc="T T T" -Na 3.12581030 3.14660979 2.53498098 -0.01429429 -0.00289167 -0.01390062 -Na 3.11398865 9.47355314 2.53574611 -0.01317976 -0.00211337 -0.01306432 -Na 3.11608830 6.31243003 2.54148021 -0.00771733 0.00119448 -0.02938824 -Na 3.10464229 12.63889715 2.54173291 -0.00834789 -0.00541624 -0.02883334 -Na 3.12376973 3.14575582 -2.43525924 0.01705947 0.00642735 0.01150601 -Na 3.11219272 9.47267175 -2.43528663 0.01602788 0.00691603 0.01042755 -Na 3.11592285 6.31019880 -2.44354893 0.01923917 -0.00104612 0.03140019 -Na 3.10443634 12.63666422 -2.44328642 0.01866886 -0.00750364 0.03232868 -Fe 0.96169168 11.07414840 0.04878045 0.08253307 -0.23140068 0.19317060 -Fe 5.26405941 7.87587777 0.05141572 -0.08600242 0.21558320 -0.21107957 -Fe 0.97397785 4.74526196 0.04821365 0.05228827 -0.14379823 0.20878415 -Fe 5.27520708 1.55063053 0.05129585 -0.05196900 0.12579746 -0.22246647 -O 3.11833614 6.30953573 -4.92419587 0.04242731 -0.06384248 -0.01069352 -O 3.10969530 12.63388244 -4.92382946 -0.02752365 0.06204335 -0.01035586 -O 3.11990007 3.14921405 -4.92370233 0.01343225 0.01458881 -0.01123173 -O 3.10826224 9.47647315 -4.92338163 0.01099794 0.01101636 -0.01148987 -O 4.60860438 1.56504494 -1.60573424 0.09658342 -0.03131061 0.13296559 -O 4.59720004 7.89246966 -1.60535467 0.09302554 -0.03719133 0.12575570 -O 4.60061102 1.56520435 1.69207695 0.03501375 -0.02728358 0.07542688 -O 4.58923754 7.89265078 1.69257202 0.03429909 -0.03349165 0.07441408 -O 1.64885922 4.72670681 1.70041873 -0.12308456 0.03421279 -0.11321557 -O 1.63687729 11.05337164 1.70066891 -0.11898687 0.04022025 -0.10572658 -O 1.64409461 4.72700101 -1.59438510 -0.04037837 0.03148834 -0.05836010 -O 1.63214973 11.05363326 -1.59421275 -0.04011187 0.03780119 -0.05637361 -12 -Lattice="4.58169274 0.0 0.0 0.0 7.25446731 0.0 0.0 0.0 8.07214717" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.58704798 dataset=MPtrj pbc="T T T" -Sn 1.14542319 4.93315769 3.35463834 0.00000000 -0.03123939 -0.01328212 -Sn 1.14542319 1.30592403 0.68143525 0.00000000 -0.03123939 0.01328212 -Sn 3.43626955 2.32130962 4.71750883 0.00000000 0.03123939 0.01328212 -Sn 3.43626955 5.94854328 7.39071192 0.00000000 0.03123939 -0.01328212 -Tb 3.43626955 3.55178524 1.59119360 0.00000000 -0.01560185 -0.02583568 -Tb 1.14542319 0.07544842 5.62726718 0.00000000 0.01560185 -0.02583568 -Tb 3.43626955 7.17901889 2.44487999 0.00000000 -0.01560185 0.02583568 -Tb 1.14542319 3.70268207 6.48095357 0.00000000 0.01560185 0.02583568 -Pt 1.14542319 5.68901986 0.72918813 0.00000000 -0.02417976 0.01576123 -Pt 1.14542319 2.06178621 3.30688545 0.00000000 -0.02417976 -0.01576123 -Pt 3.43626955 5.19268110 4.76526172 0.00000000 0.02417976 0.01576123 -Pt 3.43626955 1.56544745 7.34295904 0.00000000 0.02417976 -0.01576123 -64 -Lattice="8.52212733 0.0 0.0 0.0 8.52212733 -0.0 0.0 0.0 8.54803682" Properties=species:S:1:pos:R:3:forces:R:3 energy=-380.54928199 dataset=MPtrj pbc="T T T" -Mg 0.00000000 4.26106367 0.00000000 -0.00000000 -0.00000000 -0.00000000 -Mg 0.00000000 4.26106367 4.27401841 -0.00000000 -0.00000000 0.00000000 -Mg 4.26106367 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -Mg 4.26106367 0.00000000 4.27401841 -0.00000000 -0.00000000 0.00000000 -Mg 4.26106367 4.26106367 0.00000000 -0.00000000 -0.00000000 0.00000000 -Mg 4.26106367 4.26106367 4.27401841 -0.00000000 -0.00000000 0.00000000 -Mg 0.00000000 2.17218526 2.15279760 -0.00000000 -1.00518208 -0.25603945 -Mg 0.00000000 2.17218526 6.39523922 -0.00000000 -1.00518208 0.25603945 -Mg 0.00000000 6.34994207 2.15279760 -0.00000000 1.00518208 -0.25603945 -Mg 0.00000000 6.34994207 6.39523922 -0.00000000 1.00518208 0.25603945 -Mg 4.26106367 2.13567366 2.14577034 -0.00000000 -0.08909570 -0.02409291 -Mg 4.26106367 2.13567366 6.40226648 -0.00000000 -0.08909570 0.02409291 -Mg 4.26106367 6.38645367 2.14577034 -0.00000000 0.08909570 -0.02409291 -Mg 4.26106367 6.38645367 6.40226648 -0.00000000 0.08909570 0.02409291 -Mg 2.17218526 0.00000000 2.15279760 -1.00518208 -0.00000000 -0.25603945 -Mg 2.17218526 0.00000000 6.39523922 -1.00518208 -0.00000000 0.25603945 -Mg 2.13567366 4.26106367 2.14577034 -0.08909570 -0.00000000 -0.02409291 -Mg 2.13567366 4.26106367 6.40226648 -0.08909570 -0.00000000 0.02409291 -Mg 6.34994207 0.00000000 2.15279760 1.00518208 -0.00000000 -0.25603945 -Mg 6.34994207 0.00000000 6.39523922 1.00518208 -0.00000000 0.25603945 -Mg 6.38645367 4.26106367 2.14577034 0.08909570 -0.00000000 -0.02409291 -Mg 6.38645367 4.26106367 6.40226648 0.08909570 -0.00000000 0.02409291 -Mg 2.15832309 2.15832309 0.00000000 -0.59231627 -0.59231627 0.00000000 -Mg 2.15518797 2.15518797 4.27401841 -0.31746386 -0.31746386 0.00000000 -Mg 2.15832309 6.36380424 0.00000000 -0.59231627 0.59231627 -0.00000000 -Mg 2.15518797 6.36693936 4.27401841 -0.31746386 0.31746386 -0.00000000 -Mg 6.36380424 2.15832309 0.00000000 0.59231627 -0.59231627 0.00000000 -Mg 6.36693936 2.15518797 4.27401841 0.31746386 -0.31746386 0.00000000 -Mg 6.36380424 6.36380424 0.00000000 0.59231627 0.59231627 -0.00000000 -Mg 6.36693936 6.36693936 4.27401841 0.31746386 0.31746386 -0.00000000 -Al 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -Si 0.00000000 0.00000000 4.27401841 -0.00000000 -0.00000000 0.00000000 -O 2.01335190 0.00000000 0.00000000 1.26781013 -0.00000000 0.00000000 -O 2.24791161 0.00000000 4.27401841 0.11619527 -0.00000000 0.00000000 -O 2.12116661 4.26106367 0.00000000 0.09363256 -0.00000000 0.00000000 -O 2.13968144 4.26106367 4.27401841 0.16053350 -0.00000000 0.00000000 -O 6.50877543 0.00000000 0.00000000 -1.26781013 -0.00000000 -0.00000000 -O 6.27421572 0.00000000 4.27401841 -0.11619527 -0.00000000 -0.00000000 -O 6.40096072 4.26106367 0.00000000 -0.09363256 -0.00000000 -0.00000000 -O 6.38244589 4.26106367 4.27401841 -0.16053350 -0.00000000 -0.00000000 -O 2.11461437 2.11461437 2.13882147 0.38009372 0.38009372 0.06592350 -O 2.11461437 2.11461437 6.40921535 0.38009372 0.38009372 -0.06592350 -O 2.11461437 6.40751296 2.13882147 0.38009372 -0.38009372 0.06592350 -O 2.11461437 6.40751296 6.40921535 0.38009372 -0.38009372 -0.06592350 -O 6.40751296 2.11461437 2.13882147 -0.38009372 0.38009372 0.06592350 -O 6.40751296 2.11461437 6.40921535 -0.38009372 0.38009372 -0.06592350 -O 6.40751296 6.40751296 2.13882147 -0.38009372 -0.38009372 0.06592350 -O 6.40751296 6.40751296 6.40921535 -0.38009372 -0.38009372 -0.06592350 -O 0.00000000 0.00000000 1.75486888 -0.00000000 -0.00000000 0.81885260 -O 0.00000000 0.00000000 6.79316794 -0.00000000 -0.00000000 -0.81885260 -O 0.00000000 4.26106367 2.11417415 -0.00000000 -0.00000000 -0.14011828 -O 0.00000000 4.26106367 6.43386267 -0.00000000 -0.00000000 0.14011828 -O 4.26106367 0.00000000 2.11417415 -0.00000000 -0.00000000 -0.14011828 -O 4.26106367 0.00000000 6.43386267 -0.00000000 -0.00000000 0.14011828 -O 4.26106367 4.26106367 2.13237608 -0.00000000 -0.00000000 -0.05860190 -O 4.26106367 4.26106367 6.41566074 -0.00000000 -0.00000000 0.05860190 -O 0.00000000 2.01335190 0.00000000 -0.00000000 1.26781013 -0.00000000 -O 0.00000000 2.24791161 4.27401841 -0.00000000 0.11619527 -0.00000000 -O 0.00000000 6.50877543 0.00000000 -0.00000000 -1.26781013 0.00000000 -O 0.00000000 6.27421572 4.27401841 -0.00000000 -0.11619527 0.00000000 -O 4.26106367 2.12116661 0.00000000 -0.00000000 0.09363256 -0.00000000 -O 4.26106367 2.13968144 4.27401841 -0.00000000 0.16053350 -0.00000000 -O 4.26106367 6.40096072 0.00000000 -0.00000000 -0.09363256 0.00000000 -O 4.26106367 6.38244589 4.27401841 -0.00000000 -0.16053350 0.00000000 -28 -Lattice="6.41517423 0.08282763 -1.06777087 2.92770515 9.14672836 -1.46419752 0.06035909 -0.01803877 5.99553951" Properties=species:S:1:pos:R:3:forces:R:3 energy=-198.64145833 dataset=MPtrj pbc="T T T" -Li 4.31151743 6.20079149 1.13780713 0.03012412 0.00549476 -0.02859223 -Li 7.42456519 6.51902341 0.53933590 0.03165389 -0.02314842 -0.01747301 -Li 5.09172104 3.01072573 2.32576399 -0.03012412 -0.00549476 0.02859223 -Li 1.97867328 2.69249381 2.92423522 -0.03165389 0.02314842 0.01747301 -Cr 5.08499178 8.49997593 3.01455610 0.00549633 0.01304877 0.00416983 -Cr 6.58787628 2.60056812 -1.27694365 0.02141666 0.00857644 0.00120739 -Cr 4.31824669 0.71154129 0.44901502 -0.00549633 -0.01304877 -0.00416983 -Cr 2.81536219 6.61094910 4.74051477 -0.02141666 -0.00857644 -0.00120739 -P 8.16684870 9.07807164 1.93077862 0.00089144 -0.04930970 0.00906580 -P 1.23639270 0.13345473 1.53279103 -0.00089144 0.04930970 -0.00906580 -P 6.50044354 5.63451306 3.40038920 0.03323938 0.02829534 0.03642209 -P 2.90279493 3.57700416 0.06318192 -0.03323938 -0.02829534 -0.03642209 -O 6.72274207 6.18499167 -1.19340064 -0.00506281 -0.00823093 -0.03428103 -O 6.35826241 1.03245133 0.08014344 -0.00642627 0.00963774 0.00819116 -O 5.57940238 1.43970438 3.30830750 0.00256462 0.03635751 0.00620278 -O 4.12688231 2.85194734 0.72799268 0.00608149 -0.00031533 0.02479466 -O 7.12888793 8.83785553 3.06742208 -0.00338036 -0.01641260 0.01539581 -O 2.27435054 0.37366169 0.39614904 0.00338036 0.01641260 -0.01539581 -O 3.23338217 5.10567514 0.06169944 -0.00540847 0.04623264 0.01240682 -O 3.82383609 7.77181284 0.15526362 -0.00256462 -0.03635751 -0.00620278 -O 5.27635616 6.35956988 2.73557844 -0.00608149 0.00031533 -0.02479466 -O 3.04497606 8.17906589 3.38342768 0.00642627 -0.00963774 -0.00819116 -O 1.79485488 0.68546448 2.85088109 0.00620352 0.01276500 0.02141412 -O 7.60838359 8.52605274 0.61269003 -0.00620352 -0.01276500 -0.02141412 -O 6.16985630 4.10584208 3.40187168 0.00540847 -0.04623264 -0.01240682 -O 1.65295600 3.33937636 0.99552135 -0.02330202 0.01179009 0.01774625 -O 7.75028247 5.87214086 2.46804977 0.02330202 -0.01179009 -0.01774625 -O 2.68049640 3.02652555 4.65697176 0.00506281 0.00823093 0.03428103 -10 -Lattice="3.55312 0.0 0.0 0.0 9.785777 0.0 0.0 0.0 9.785777" Properties=species:S:1:pos:R:3:forces:R:3 energy=-61.44843287 dataset=MPtrj pbc="T T T" -Th 1.77656000 6.91279030 7.76587520 -0.00000000 0.00614232 -0.00614232 -Th 1.77656000 7.76587520 2.87298670 0.00000000 -0.00614232 -0.00614232 -Th 1.77656000 2.87298670 2.01990180 0.00000000 -0.00614232 0.00614232 -Th 1.77656000 2.01990180 6.91279030 -0.00000000 0.00614232 0.00614232 -Th 0.00000000 4.89288850 4.89288850 0.00000000 0.00000000 0.00000000 -Th 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -Si 1.77656000 5.72747828 0.83458978 -0.00000000 -0.34887752 -0.34887752 -Si 1.77656000 8.95118722 5.72747828 0.00000000 0.34887752 -0.34887752 -Si 1.77656000 0.83458978 4.05829872 -0.00000000 -0.34887752 0.34887752 -Si 1.77656000 4.05829872 8.95118722 -0.00000000 0.34887752 0.34887752 -60 -Lattice="11.94969296 0.0 -2.87220621 0.0 10.37952751 0.0 0.73009537 0.0 5.97726512" Properties=species:S:1:pos:R:3:forces:R:3 energy=-266.99819327 dataset=MPtrj pbc="T T T" -Co 3.52048079 4.03009558 4.14657437 -0.03230651 -0.09550204 -0.02049000 -Co 3.18446106 9.21985933 0.39458764 0.03230651 -0.09550204 0.02049000 -Co 9.15930754 6.34943193 -1.04151546 0.03230651 0.09550204 0.02049000 -Co 9.49532727 1.15966818 2.71047127 -0.03230651 0.09550204 -0.02049000 -H 5.03091337 2.93683271 2.07083577 -0.22402670 -0.03457041 0.05957940 -H 1.67402848 8.12659647 2.47032625 0.22402670 -0.03457041 -0.05957940 -H 7.64887496 7.44269480 1.03422314 0.22402670 0.03457041 -0.05957940 -H 11.00575985 2.25293104 0.63473266 -0.22402670 0.03457041 0.05957940 -H 3.81901487 2.60589819 -0.14954274 -0.09208717 -0.01323201 -0.08255531 -H 2.88592698 7.79566194 4.69070476 0.09208717 -0.01323201 0.08255531 -H 8.86077346 7.77362932 3.25460165 0.09208717 0.01323201 0.08255531 -H 9.79386135 2.58386557 -1.58564585 -0.09208717 0.01323201 -0.08255531 -H 4.15011849 6.89931242 4.96191201 -0.03508956 -0.08560889 -0.00627312 -H 2.55482336 1.70954866 -0.42074999 0.03508956 -0.08560889 0.00627312 -H 8.52966984 3.48021509 -1.85685310 0.03508956 0.08560889 0.00627312 -H 10.12496497 8.66997885 3.52580890 -0.03508956 0.08560889 -0.00627312 -H 1.15325991 3.92098692 5.06608875 -0.01254082 -0.04520366 0.10131701 -H 5.55168194 9.11075067 -0.52492673 0.01254082 -0.04520366 -0.10131701 -H 11.52652842 6.45854059 -1.96102984 0.01254082 0.04520366 -0.10131701 -H 7.12810639 1.26877684 3.62998564 -0.01254082 0.04520366 0.10131701 -H 5.44704304 6.66204130 2.55380985 -0.09673719 0.00715595 -0.13201672 -H 1.25789881 1.47227754 1.98735217 0.09673719 0.00715595 0.13201672 -H 7.23274529 3.71748621 0.55124906 0.09673719 -0.00715595 0.13201672 -H 11.42188952 8.90724997 1.11770674 -0.09673719 -0.00715595 -0.13201672 -H 5.61705213 5.21503105 -1.32061308 -0.00474517 0.00438014 -0.00318472 -H 1.08788972 0.02526730 5.86177509 0.00474517 0.00438014 0.00318472 -H 7.06273620 5.16449646 4.42567199 0.00474517 -0.00438014 0.00318472 -H 11.59189861 10.35426021 -2.75671618 -0.00474517 -0.00438014 -0.00318472 -H 11.43332503 5.08312729 -1.17497342 0.01751772 -0.00737415 -0.02978660 -H 7.22130978 10.27289105 2.84392922 -0.01751772 -0.00737415 0.02978660 -H 1.24646330 5.29640022 4.28003233 -0.01751772 0.00737415 0.02978660 -H 5.45847855 0.10663646 0.26112969 0.01751772 0.00737415 -0.02978660 -H 2.76313388 7.10582599 1.92508436 0.16606944 -0.02026644 -0.03069627 -H 3.94180797 1.91606223 2.61607766 -0.16606944 -0.02026644 0.03069627 -H 9.91665445 3.27370152 1.17997455 -0.16606944 0.02026644 0.03069627 -H 8.73798036 8.46346528 0.48898125 0.16606944 0.02026644 -0.03069627 -Cl 2.02587348 0.71226788 2.78141534 -0.10248448 0.14101611 -0.06017253 -Cl 4.67906837 5.90203164 1.75974667 0.10248448 0.14101611 0.06017253 -Cl 10.65391485 9.66725963 0.32364357 0.10248448 -0.14101611 0.06017253 -Cl 8.00071996 4.47749587 1.34531224 -0.10248448 -0.14101611 -0.06017253 -Cl 5.85862575 2.15838528 -0.08466256 -0.00860914 -0.03151667 0.12356163 -Cl 0.84631610 7.34814903 4.62582457 0.00860914 -0.03151667 -0.12356163 -Cl 6.82116258 8.22114223 3.18972147 0.00860914 0.03151667 -0.12356163 -Cl 11.83347223 3.03137848 -1.52076566 -0.00860914 0.03151667 0.12356163 -O 4.36811812 2.78258868 2.78870513 0.21166684 0.12336428 -0.11962753 -O 2.33682373 7.97235243 1.75245688 -0.21166684 0.12336428 0.11962753 -O 8.31167021 7.59693883 0.31635378 -0.21166684 -0.12336428 0.11962753 -O 10.34296460 2.40717508 1.35260203 0.21166684 -0.12336428 -0.11962753 -O 2.84016373 2.69179366 -0.34058021 0.21324975 0.02733594 0.06959387 -O 3.86477812 7.88155741 4.88174222 -0.21324975 0.02733594 -0.06959387 -O 9.83962460 7.68773385 3.44563912 -0.21324975 -0.02733594 -0.06959387 -O 8.81501021 2.49797010 -1.77668331 0.21324975 -0.02733594 0.06959387 -O 4.17812873 5.38001011 4.87045566 0.07680760 0.17103948 0.11383290 -O 2.52681312 0.19024636 -0.32929365 -0.07680760 0.17103948 -0.11383290 -O 8.50165960 4.99951740 -1.76539675 -0.07680760 -0.17103948 -0.11383290 -O 10.15297521 10.18928115 3.43435256 0.07680760 -0.17103948 0.11383290 -O 1.49074063 4.32464508 4.23219763 0.08451145 -0.05371765 0.04579393 -O 5.21420122 9.51440884 0.30896439 -0.08451145 -0.05371765 -0.04579393 -O 11.18904770 6.05488243 -1.12713872 -0.08451145 0.05371765 -0.04579393 -O 7.46558711 0.86511867 2.79609452 0.08451145 0.05371765 0.04579393 -20 -Lattice="6.70692475 -0.0195368 -0.0493731 -0.77201887 6.66243652 0.04938579 -1.485714 1.32740366 4.92689696" Properties=species:S:1:pos:R:3:forces:R:3 energy=-147.78646212 dataset=MPtrj pbc="T T T" -Li 1.12662922 2.00859600 1.23173123 -0.03075875 -0.03441210 -0.00001544 -Li 3.32256266 5.96170738 3.69517842 0.03075875 0.03441210 0.00001544 -Mn -0.49954417 1.68376850 3.69513255 -0.00266281 -0.00424015 -0.00019440 -Mn 4.94873605 6.28653488 1.23177710 0.00266281 0.00424015 0.00019440 -Si -0.24541659 5.09401914 3.78536180 -0.00458395 -0.05323689 0.03603306 -Si 1.58845156 5.65149422 1.32187595 0.05263157 0.00995011 0.03673580 -Si 2.86074032 2.31880916 3.60503370 -0.05263157 -0.00995011 -0.03673580 -Si 4.69460847 2.87628424 1.14154785 0.00458395 0.05323689 -0.03603306 -O -1.40143333 6.13698574 3.18118985 -0.02989917 0.04012286 -0.01119003 -O -0.78056943 3.61745641 4.14279560 0.01242307 0.01738385 0.02043015 -O 0.42234776 6.68314763 0.71767469 -0.04313574 0.02527834 -0.01099814 -O 1.01038526 5.05850032 2.73794402 0.02266904 -0.02473022 -0.01763624 -O 1.45352931 1.62139077 3.24753526 0.01656146 0.01452146 -0.02013767 -O 1.76466308 4.40752617 0.27451110 0.02741416 -0.01890360 -0.01667729 -O 2.68452880 3.56277721 4.65239855 -0.02741416 0.01890360 0.01667729 -O 2.99566257 6.34891261 1.67937439 -0.01656146 -0.01452146 0.02013767 -O 3.43880662 2.91180306 2.18896563 -0.02266904 0.02473022 0.01763624 -O 4.02684412 1.28715575 4.20923496 0.04313574 -0.02527834 0.01099814 -O 5.22976131 4.35284697 0.78411405 -0.01242307 -0.01738385 -0.02043015 -O 5.85062521 1.83331764 1.74571980 0.02989917 -0.04012286 0.01119003 -18 -Lattice="5.256468 3.111121 -0.441146 -5.256468 3.111121 0.441146 -4.110996 0.0 11.216317" Properties=species:S:1:pos:R:3:forces:R:3 energy=-102.80520639 dataset=MPtrj pbc="T T T" -Li -4.77417609 2.26843965 7.74664926 -0.01635977 0.03902924 -0.01013984 -Li -2.71867809 3.95380235 2.13849076 -0.01635977 -0.03902924 -0.01013984 -Li -1.39231791 2.26843965 9.07782624 0.01635977 0.03902924 0.01013984 -Li 0.66318009 3.95380235 3.46966774 0.01635977 -0.03902924 0.01013984 -Ti -3.21986493 5.22235882 6.33444524 0.01146216 -0.03678718 0.00578729 -Ti -2.94662907 5.22235882 10.49003026 -0.01146216 -0.03678718 -0.00578729 -Ti -1.16436693 0.99988318 0.72628674 0.01146216 0.03678718 0.00578729 -Ti -0.89113107 0.99988318 4.88187176 -0.01146216 0.03678718 -0.00578729 -S -6.18710704 3.10624898 10.96415912 0.00181057 0.02161143 0.00355865 -S -4.13160904 3.11599302 5.35600062 0.00181057 -0.02161143 0.00355865 -S -4.41159094 0.65151229 9.74832716 -0.06232344 0.01135124 -0.04043215 -S -3.08324700 4.00833719 8.41223775 0.00000000 -0.01883515 0.00000000 -S -1.75490306 0.65151229 7.07614834 0.06232344 0.01135124 0.04043215 -S -2.35609294 5.57072971 4.14016866 -0.06232344 -0.01135124 -0.04043215 -S -1.02774900 2.21390481 2.80407925 0.00000000 0.01883515 0.00000000 -S 0.30059494 5.57072971 1.46798984 0.06232344 -0.01135124 0.04043215 -S 0.02061304 3.10624898 5.86031638 -0.00181057 0.02161143 -0.00355865 -S 2.07611104 3.11599302 0.25215788 -0.00181057 -0.02161143 -0.00355865 -14 -Lattice="6.64185961 -7.4e-05 3.83477975 2.23212373 6.20639657 3.8031742 0.03236521 -0.01581753 7.61350447" Properties=species:S:1:pos:R:3:forces:R:3 energy=-90.51913282 dataset=MPtrj pbc="T T T" -Y 4.45322876 3.09536722 7.62562509 -0.00014262 -0.00026251 0.00006329 -Y 7.77406500 3.09514314 9.54319353 0.00014480 0.00008756 -0.00002365 -Mg 7.78798735 5.42388353 13.35381471 -0.01470822 0.02055982 0.02529599 -Mg 1.11839406 0.76664658 1.89764692 0.01465210 -0.02043886 -0.02517194 -W 4.43698138 3.10312190 3.81897385 0.00013356 0.00015705 0.00005689 -W 5.56922568 6.19843465 9.52734424 -0.00006467 0.00001219 0.00006814 -S 6.45783618 4.66944764 11.35376958 -0.04126523 0.02994171 0.02562140 -S 2.31705786 1.44158266 7.49100468 0.01118393 0.03577509 -0.01968739 -S 3.41367408 4.54352932 5.59140230 -0.01313635 -0.03349484 0.02264854 -S 5.36312707 1.52104229 5.58043905 0.00145887 -0.02993355 -0.04850916 -S 5.49256461 1.64700770 9.65990881 0.01308056 0.03331182 -0.02253284 -S 3.54321138 4.66939518 9.67100934 -0.00140106 0.03020551 0.04857893 -S 2.44847964 1.52102313 3.89774743 0.04132782 -0.03017178 -0.02586062 -S 6.58943145 4.74894941 7.76055813 -0.01126350 -0.03574921 0.01945241 -12 -Lattice="2.03433696 3.53255335 -0.0 -4.07662957 -0.00438479 0.0 0.0 0.0 39.23270836" Properties=species:S:1:pos:R:3:forces:R:3 energy=-67.77612147 dataset=MPtrj pbc="T T T" -Ce -0.56344727 2.67652654 19.61126531 0.00201950 -0.00116300 -0.01963928 -Ce -1.47884534 0.85164202 39.22761949 -0.00201950 0.00116300 -0.01963928 -Ce -0.56448144 0.32507529 26.15212989 -0.00248897 0.00143336 0.00845384 -Ce -1.47781117 3.20309327 6.53577571 0.00248897 -0.00143336 0.00845384 -Se -0.56692028 0.32647980 21.30622267 0.00868501 -0.00500155 -0.02724086 -Se -1.47537233 3.20168876 1.68986849 -0.00868501 0.00500155 -0.02724086 -Se -0.55422076 0.31916636 17.92495287 -0.01719038 0.00989965 0.00604021 -Se -1.48807185 3.20900220 37.54130705 0.01719038 -0.00989965 0.00604021 -Se -2.62627573 1.51242776 27.84144559 0.04040936 -0.02327107 -0.01156764 -Se 0.58398312 2.01574080 8.22509141 -0.04040936 0.02327107 -0.01156764 -Se -2.58429837 1.48825369 24.45884659 -0.03576531 0.02059664 0.04395373 -Se 0.54200576 2.03991487 4.84249241 0.03576531 -0.02059664 0.04395373 -60 -Lattice="6.57592643 0.0 0.0 0.0 8.37289873 0.0 0.0 0.0 16.63865905" Properties=species:S:1:pos:R:3:forces:R:3 energy=-404.64465963 dataset=MPtrj pbc="T T T" -O 0.32202719 5.97486964 7.14549276 0.03800393 -0.01228173 -0.01897474 -O 3.60999699 2.39802909 9.49316629 0.03800393 0.01228173 0.01897474 -O 6.25389924 1.78842865 1.17383676 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0.01968593 -0.05710563 -O 1.64398161 1.12794526 10.95141165 0.00000000 -0.01968593 0.05710563 -O 1.64398161 0.94881889 8.22469549 0.00000000 -0.08617266 -0.07773422 -O 4.93193825 7.42407984 8.41398020 0.00000000 0.08617266 0.07773422 -O 4.93193825 5.13526826 0.09465068 0.00000000 -0.08617266 0.07773422 -O 1.64398161 3.23763884 16.54400837 0.00000000 0.08617266 -0.07773422 -O 1.64398161 3.72928231 8.05558515 0.00000000 0.02878345 -0.02136222 -O 4.93193825 4.64361642 8.58309054 0.00000000 -0.02878345 0.02136222 -O 4.93193825 7.91574005 0.26376101 0.00000000 0.02878345 0.02136222 -O 1.64398161 0.45715868 16.37489804 0.00000000 -0.02878345 -0.02136222 -O 1.64398161 0.24814333 2.41705823 0.00000000 -0.00266833 -0.04297565 -O 4.93193825 8.12476377 14.22160082 0.00000000 0.00266833 0.04297565 -O 4.93193825 4.43458432 5.90227129 0.00000000 -0.00266833 0.04297565 -O 0.32295887 3.56308371 13.22391188 -0.00409286 -0.02019004 -0.00724129 -As 1.64398161 7.64120132 15.15377420 0.00000000 -0.09929491 0.15221658 -As 4.93193825 0.73168903 1.48488485 0.00000000 0.09929491 -0.15221658 -As 4.93193825 3.45475196 9.80421437 0.00000000 -0.09929491 -0.15221658 -As 1.64398161 4.91814677 6.83444468 0.00000000 0.09929491 0.15221658 -As 1.64398161 8.27977761 4.05805630 0.00000000 0.02264679 0.06169573 -As 4.93193825 0.09312112 12.58060275 0.00000000 -0.02264679 -0.06169573 -As 4.93193825 4.09331987 4.26127323 0.00000000 0.02264679 -0.06169573 -As 1.64398161 4.27957048 12.37738582 0.00000000 -0.02264679 0.06169573 -W 1.64398161 2.24916389 9.36059494 0.00000000 0.11345001 0.09649831 -W 4.93193825 6.12372646 7.27806411 0.00000000 -0.11345001 -0.09649831 -W 4.93193825 6.43562163 15.59739363 0.00000000 0.11345001 -0.09649831 -W 1.64398161 1.93727710 1.04126542 0.00000000 -0.11345001 0.09649831 -W 1.64398161 7.69423903 11.59295841 0.00000000 0.00267114 -0.03788930 -W 4.93193825 0.67866807 5.04570064 0.00000000 -0.00267114 0.03788930 -W 4.93193825 3.50778967 13.36504681 0.00000000 0.00267114 0.03788930 -W 1.64398161 4.86510906 3.27362888 0.00000000 -0.00267114 -0.03788930 -36 -Lattice="8.55598104 -0.09647979 -0.06810042 4.33047158 -7.53685602 -2.01e-06 4.33047058 -2.52434166 -7.10154268" Properties=species:S:1:pos:R:3:forces:R:3 energy=-253.25871829 dataset=MPtrj pbc="T T T" -Fe 8.76450961 -10.00169060 -7.05954255 -0.00745327 -0.00428244 -0.00302270 -Fe 6.15471171 -6.48870148 -4.57995222 0.04818871 0.02768792 0.01954309 -Fe 8.60081301 -5.08323847 -3.58792804 -0.02354936 -0.01353082 -0.00955052 -Fe 11.12297321 -8.64658694 -6.10306373 -0.19611391 -0.11268169 -0.07953462 -Fe 11.02196842 -3.69209861 -2.60601364 0.03811688 0.02190092 0.01545842 -Sb 6.13840725 -1.48555663 -1.04855868 -0.04386010 -0.02520081 -0.01778760 -P 5.56579297 -3.32382190 -3.88122067 -0.12643317 0.05361909 -0.19781499 -P 7.34270579 -7.86288622 -1.83189858 -0.20918553 -0.02440656 0.11677697 -P 8.59236837 -6.53457304 -6.79518106 -0.01734953 -0.23201844 -0.06210937 -P 8.57597341 -3.65623588 -0.37054408 0.00890062 0.09495551 -0.13438369 -P 9.82113247 -2.29956929 -5.36289196 0.08651754 -0.14006310 0.00719658 -P 11.62027269 -6.87210590 -3.32095520 -0.07743406 0.05544076 0.13448062 -O 2.47522631 -1.66554769 -2.29096697 0.10809152 0.17764747 0.10803317 -O 3.23015126 -4.03038054 -0.80202990 0.19378232 0.01215506 0.13120298 -O 4.13809487 -3.68581985 -3.52896889 0.20791112 0.10310599 -0.03249123 -O 5.55758372 -2.56854059 -5.24170167 -0.07927553 -0.01725306 0.07918057 -O 6.22259882 -2.41948860 -2.76554932 -0.02155257 -0.13982174 -0.07503041 -O 6.53052810 -4.52947191 -3.97945228 -0.07071152 0.04939319 0.08170276 -O 6.44963851 -7.35179144 -0.66457064 0.01953945 -0.10315134 -0.04277675 -O 7.39971565 -6.77942931 -2.93501148 0.04519022 -0.10819102 0.01917537 -O 7.48115055 -4.66004805 -0.06778567 0.09410409 0.04070240 -0.01046542 -O 8.03660850 -6.14460738 -5.40483346 0.00706146 0.04819130 -0.10836457 -O 7.96312611 -2.15577065 -0.48060184 0.01474619 -0.07377045 0.04546871 -O 8.40254508 -2.16177697 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12.14437702" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.40787945 dataset=MPtrj pbc="T T T" -Si 0.99897697 2.68319497 10.33092873 0.00553097 -0.00814938 0.01559061 -Si 3.30588839 6.54892910 7.88563680 0.00553097 -0.00814938 -0.01559061 -Si 3.61484586 5.04827328 1.81344829 -0.00553097 0.00814938 -0.01559061 -Si 1.30793444 1.18253915 4.25874022 -0.00553097 0.00814938 0.01559061 -P 0.90222567 7.32679190 9.75026234 0.04718350 -0.01141236 -0.03087151 -P 3.37065680 3.46126824 8.46630319 0.04718350 -0.01141236 0.03087151 -P 1.31452964 5.37832837 11.92427792 -0.00011597 -0.00919522 -0.02469347 -P 3.29929319 2.35313988 0.22009910 0.00011597 0.00919522 0.02469347 -P 1.24316603 4.27020001 3.67807383 -0.04718350 0.01141236 -0.03087151 -P 3.71159716 0.40467635 2.39411468 -0.04718350 0.01141236 0.03087151 -P 3.78296078 1.51280471 6.29228761 -0.00011597 -0.00919522 0.02469347 -P 0.83086205 6.21866354 5.85208941 0.00011597 0.00919522 -0.02469347 -O 2.39713513 2.60503622 9.26468983 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0.0 4.38021192" Properties=species:S:1:pos:R:3:forces:R:3 energy=-188.90175474 dataset=MPtrj pbc="T T T" -Rb 0.00000000 4.39342454 0.00000000 0.00000000 0.00000000 0.00000000 -Mg 4.40666717 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Mg 4.40666717 4.39342454 0.00000000 0.00000000 0.00000000 0.00000000 -Mg 0.00000000 2.21765493 2.19010596 0.00000000 0.08621499 -0.00000000 -Mg 0.00000000 6.56919415 2.19010596 0.00000000 -0.08621499 0.00000000 -Mg 4.40666717 2.21001055 2.19010596 0.00000000 0.20947291 0.00000000 -Mg 4.40666717 6.57683853 2.19010596 0.00000000 -0.20947291 0.00000000 -Mg 2.21732132 0.00000000 2.19010596 0.24626943 -0.00000000 0.00000000 -Mg 2.21220923 4.39342454 2.19010596 0.52614653 -0.00000000 0.00000000 -Mg 6.59601303 0.00000000 2.19010596 -0.24626943 0.00000000 0.00000000 -Mg 6.60112512 4.39342454 2.19010596 -0.52614653 0.00000000 -0.00000000 -Mg 2.21281488 2.22171507 0.00000000 0.68770691 0.06307773 -0.00000000 -Mg 2.21281488 6.56513401 0.00000000 0.68770691 -0.06307773 -0.00000000 -Mg 6.60051947 2.22171507 0.00000000 -0.68770691 0.06307773 0.00000000 -Mg 6.60051947 6.56513401 0.00000000 -0.68770691 -0.06307773 0.00000000 -Ti 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -O 2.19861537 0.00000000 0.00000000 -0.11489754 0.00000000 0.00000000 -O 2.45174129 4.39342454 0.00000000 0.03249893 -0.00000000 0.00000000 -O 6.61471898 0.00000000 0.00000000 0.11489754 -0.00000000 -0.00000000 -O 6.36159306 4.39342454 0.00000000 -0.03249893 0.00000000 0.00000000 -O 2.19691792 2.17767600 2.19010596 -0.34301086 0.02143865 0.00000000 -O 2.19691792 6.60917308 2.19010596 -0.34301086 -0.02143865 0.00000000 -O 6.61641643 2.17767600 2.19010596 0.34301086 0.02143865 0.00000000 -O 6.61641643 6.60917308 2.19010596 0.34301086 -0.02143865 -0.00000000 -O 0.00000000 0.00000000 2.19010596 0.00000000 0.00000000 0.00000000 -O 0.00000000 4.39342454 2.19010596 0.00000000 0.00000000 0.00000000 -O 4.40666717 0.00000000 2.19010596 0.00000000 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4.93646290 -1.00583919 0.00000000 0.00000000 0.00000000 -K -1.52771137 9.39054949 4.89235749 -0.01926412 0.01533010 -0.01161886 -K 1.51066693 3.54294982 6.67701170 -0.00939495 -0.00326934 0.06162891 -K -1.55785366 4.90734786 4.85957826 0.00000000 0.00000000 0.00000000 -U -1.50934418 7.63288601 0.96241335 0.43129614 -0.24605021 -0.11292991 -U 4.62505150 2.18180971 8.75674316 -0.43129614 0.24605021 0.11292991 -U 1.50934418 7.60377097 6.82783079 -0.43129614 -0.24605021 -0.11292991 -U 1.60636314 2.21092475 2.89132572 0.43129614 0.24605021 0.11292991 -O 3.00830169 2.81480723 9.39206484 0.05640193 -0.04492269 0.04250132 -O 3.22311301 2.84392226 3.52664740 -0.05640193 -0.04492269 0.04250132 -O -0.10740569 6.97077346 6.19250911 0.05640193 0.04492269 -0.04250132 -O 3.14058384 8.31201021 1.59207450 -0.43404198 0.08699650 0.17868227 -O 0.10740563 6.99988849 0.32709167 -0.05640193 0.04492269 -0.04250132 -O 3.09083080 8.28289518 7.45749195 0.43404198 0.08699650 0.17868227 -O -0.02487652 1.50268551 8.12708201 0.43404198 -0.08699650 -0.17868227 -O 0.02487652 1.53180054 2.26166456 -0.43404198 -0.08699650 -0.17868227 -F 3.60403151 -0.04367255 8.79812617 0.19226352 0.00000000 0.00000000 -F 5.21705733 1.29653779 10.75475705 -0.12333838 -0.06793598 -0.03723453 -F 2.70091632 1.79839466 0.95132050 -0.05307551 -0.04661496 0.00688296 -F -0.64212335 3.83595262 9.99506894 -0.08214777 -0.08435702 -0.07976160 -F 2.62738313 -0.01455752 2.93270872 -0.19226352 0.00000000 0.00000000 -F 4.35026447 5.82908702 2.31717703 0.03931953 0.14723480 -0.00029398 -F 0.64212335 3.86506765 4.12965150 0.08214777 -0.08435702 -0.07976160 -F 2.47358397 5.94962807 5.58950501 -0.08214777 0.08435702 0.07976160 -F 2.10135007 8.48904289 4.82981691 -0.12333838 0.06793598 0.03723453 -F 1.01435725 1.32565283 4.88933960 0.12333838 -0.06793598 -0.03723453 -F 3.53049838 1.76927963 6.81673794 0.05307551 -0.04661496 0.00688296 -F -0.41479106 8.04541609 2.90241857 -0.05307551 0.04661496 -0.00688296 -F -1.23455715 3.98560870 7.40197948 -0.03931953 -0.14723480 0.00029398 -F 3.75783067 5.97874310 -0.27591243 0.08214777 0.08435702 0.07976160 -F 0.41479100 8.01630106 8.76783601 0.05307551 0.04661496 -0.00688296 -F -2.10135001 8.51815793 -1.03560054 0.12333838 0.06793598 0.03723453 -F 1.23455715 4.01472373 1.53656203 0.03931953 -0.14723480 0.00029398 -F 1.88115017 5.79997199 8.18259448 -0.03931953 0.14723480 -0.00029398 -14 -Lattice="4.59758612 0.0 1.90834966 1.774605 5.86454735 2.21704598 -0.00969001 0.04696345 6.51576027" Properties=species:S:1:pos:R:3:forces:R:3 energy=-113.06143726 dataset=MPtrj pbc="T T T" -C 2.37033557 1.48821754 7.27423014 -0.03696851 -0.11517408 0.08906434 -C 3.99216554 4.42329326 3.36692577 0.03696851 0.11517408 -0.08906434 -C 0.51153701 0.56999155 5.26002284 -0.03496397 -0.11935735 0.08423502 -C 5.85096410 5.34151925 5.38113307 0.03496397 0.11935735 -0.08423502 -C 2.53911971 2.79245530 6.86759619 -0.08207180 -0.00540198 0.19772694 -C 3.82338140 3.11905550 3.77355972 0.08207180 0.00540198 -0.19772694 -C 5.40019778 4.62575093 6.46711688 -0.01599115 0.21004988 0.03852580 -C 0.96230333 1.28575987 4.17403903 0.01599115 -0.21004988 -0.03852580 -Fe 1.14939653 0.00000000 0.47708742 0.00000000 0.00000000 0.00000000 -Fe 3.44818959 0.00000000 1.43126225 0.00000000 0.00000000 0.00000000 -Tm 1.57370921 3.01518613 2.70104302 -0.03791114 -0.14479906 0.09133533 -Tm 4.78879190 2.89632467 7.94011289 0.03791114 0.14479906 -0.09133533 -Tm 3.05177565 4.72796333 5.63250828 -0.04583737 -0.12825780 0.11043115 -Tm 3.31072546 1.18354747 5.00864763 0.04583737 0.12825780 -0.11043115 -13 -Lattice="3.949832 0.0 0.0 0.0 3.949832 0.0 0.0 0.0 13.167503" Properties=species:S:1:pos:R:3:forces:R:3 energy=-91.34089635 dataset=MPtrj pbc="T T T" -Ba 0.00000000 0.00000000 2.58791470 0.00000000 0.00000000 0.05066531 -Ba 0.00000000 0.00000000 10.57958830 -0.00000000 0.00000000 -0.05066531 -Y 0.00000000 0.00000000 6.58375150 -0.00000000 0.00000000 0.00000000 -Tl 1.97491600 1.97491600 0.00000000 0.00000000 -0.00000000 0.00000000 -Cr 1.97491600 1.97491600 4.75521986 0.00000000 0.00000000 -0.12622543 -Cr 1.97491600 1.97491600 8.41228314 -0.00000000 0.00000000 0.12622543 -O 1.97491600 1.97491600 2.83226406 -0.00000000 -0.00000000 0.04446693 -O 1.97491600 0.00000000 5.17243219 0.00000000 0.00000000 -0.00968884 -O 0.00000000 1.97491600 5.17243219 -0.00000000 0.00000000 -0.00968884 -O 0.00000000 1.97491600 7.99507081 0.00000000 -0.00000000 0.00968884 -O 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -O 1.97491600 0.00000000 7.99507081 -0.00000000 -0.00000000 0.00968884 -O 1.97491600 1.97491600 10.33523894 0.00000000 0.00000000 -0.04446693 -40 -Lattice="-7.79331364 5.42545618 4.62992569 7.79331364 -5.42545618 4.62992569 7.79331364 5.42545618 -4.62992569" Properties=species:S:1:pos:R:3:forces:R:3 energy=-272.9544104 dataset=MPtrj pbc="T T T" -Al 0.70536269 1.46723780 1.41146933 0.01201809 0.07872171 -0.04331197 -Al 7.08795095 3.95821838 -3.21845636 -0.01201809 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0.07504385 0.02098873 -C 4.05208885 0.48311788 3.03585024 -0.11187581 -0.09476947 0.00085348 -C 3.74121692 4.94234378 -1.59408013 0.11187581 0.09476947 0.00085348 -C 3.74121684 5.90857949 3.03584561 0.11187581 -0.09476947 0.00085348 -C -3.74122471 4.94233835 3.03585019 -0.11187581 0.09476947 0.00085348 -C 5.79513273 1.75100527 4.41701916 0.02921589 0.17957135 0.02842273 -C 1.99818878 3.67444543 -0.21291121 -0.02921589 -0.17957135 0.02842273 -C 9.79149463 1.75100533 -0.21290658 -0.02921589 0.17957135 0.02842273 -C -1.99817312 3.67444537 4.41701453 0.02921589 -0.17957135 0.02842273 -C 5.06351180 0.89921142 3.69506619 -0.06295404 -0.00504980 -0.02535209 -C 2.72979405 4.52625019 -0.93485487 0.06295404 0.00504980 -0.02535209 -C 2.72980177 6.32466754 3.69506623 0.06295404 -0.00504980 -0.02535209 -C -2.72980956 4.52625024 3.69507077 -0.06295404 0.00504980 -0.02535209 -C 1.88503610 -0.04984041 1.96823067 0.09404816 -0.12757537 -0.00643125 -C 5.90828541 5.47529111 -2.66169043 -0.09404816 0.12757537 -0.00643125 -C 5.90828541 5.37561040 1.96823526 -0.09404816 -0.12757537 -0.00643125 -C 1.88503610 0.04984030 6.59815636 0.09404816 0.12757537 -0.00643125 -I 5.51470436 -2.55924286 5.41250022 0.03432899 -0.04214059 0.01719089 -I 2.27860928 7.98469904 0.78257444 -0.03432899 0.04214059 0.01719089 -I 2.27860140 2.86620795 5.41250481 -0.03432899 -0.04214059 0.01719089 -I 5.51471224 2.55924823 0.78256986 0.03432899 0.04214059 0.01719089 -N 3.14519458 -0.07871290 2.41901343 -0.08294519 0.10458512 -0.03459753 -N 4.64811906 5.50416908 -2.21091216 0.08294519 -0.10458512 -0.03459753 -N 4.64812693 5.34673780 2.41901811 0.08294519 0.10458512 -0.03459753 -N 3.14519450 0.07871295 7.04893917 -0.08294519 -0.10458512 -0.03459753 -28 -Lattice="7.4938695 0.0 -0.43806671 0.0 6.47378792 0.0 -0.25130982 0.0 6.33304067" Properties=species:S:1:pos:R:3:forces:R:3 energy=-185.24547495 dataset=MPtrj pbc="T T T" -Ca 4.41743851 0.90207289 4.96782990 -0.05681866 -0.28396074 0.05714631 -Ca 6.44640101 4.13896685 3.87463104 0.05681866 -0.28396074 -0.05714631 -Ca 1.37997373 -0.43789575 4.03288673 0.25804080 -0.56853210 -0.41658369 -Ca 0.79615867 2.33482107 2.02034292 -0.05681866 0.28396074 0.05714631 -Ca 1.98999629 2.79899821 5.24764092 -0.25804080 -0.56853210 0.41658369 -Ca 2.82512117 5.57171503 0.92714406 0.05681866 0.28396074 -0.05714631 -Ca 5.25256339 3.67478971 0.64733304 0.25804080 0.56853210 -0.41658369 -Ca 5.86258595 0.43789575 1.86208723 -0.25804080 0.56853210 0.41658369 -Si 3.48168402 2.16212255 2.09840257 0.78380246 -3.18684943 0.38711852 -Si 0.13959582 5.39901651 0.84908441 -0.78380246 -3.18684943 -0.38711852 -Si -0.39090564 1.07477141 5.48395626 0.78380246 3.18684943 0.38711852 -Si 3.76087566 4.31166537 3.79657139 -0.78380246 3.18684943 -0.38711852 -O 3.29719271 5.48630959 5.00296657 0.17985245 -1.03540677 -0.43599202 -O 2.79500611 1.17206810 3.31681667 0.11203985 1.82991311 -1.43664115 -O 2.91152259 3.19118714 0.99759735 -0.64993246 0.55705117 -0.55718803 -O 4.90908219 2.69039659 2.67622243 0.22205834 -0.63831178 -0.68428853 -O 6.20606715 5.92729055 -0.16680216 -0.22205834 -0.63831178 0.68428853 -O 0.70975725 -0.04570682 1.94988963 0.64993246 0.55705117 0.55718803 -O -0.32408713 4.22437229 2.05547959 0.17985245 1.03540677 -0.43599202 -O 0.57496391 4.40896206 5.96371098 -0.11203985 1.82991311 1.43664115 -O -0.82627373 2.06482586 0.36932969 0.11203985 -1.82991311 -1.43664115 -O 0.07277731 2.24941563 4.27756108 -0.17985245 -1.03540677 0.43599202 -O -0.96106707 0.04570682 4.38315104 -0.64993246 -0.55705117 -0.55718803 -O 1.28780235 0.54649737 -0.27126455 0.22205834 0.63831178 -0.68428853 -O 2.33347749 3.78339133 3.21875153 -0.22205834 0.63831178 0.68428853 -O 4.58234691 3.28260078 -1.43566406 0.64993246 -0.55705117 0.55718803 -O 4.44755357 5.30171982 2.57815729 -0.11203985 -1.82991311 1.43664115 -O 3.94536697 0.98747833 0.89200739 -0.17985245 1.03540677 0.43599202 -5 -Lattice="3.66867094 0.0 -1.26449595 -0.43583904 3.64269005 -1.26449595 -0.01090657 -0.01228931 5.92254614" Properties=species:S:1:pos:R:3:forces:R:3 energy=-43.90089315 dataset=MPtrj pbc="T T T" -Si 1.97509859 2.22550142 -0.22385310 0.11968567 0.13485941 0.34724298 -Si 1.24682674 1.40489932 3.61740734 -0.11968567 -0.13485941 -0.34724298 -Cr 0.58483517 2.72587288 1.69677712 0.00000000 0.00000000 0.00000000 -Cr 2.63709016 0.90452786 1.69677712 0.00000000 0.00000000 0.00000000 -Pu 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -32 -Lattice="6.47024344 0.0 -1.8421857 0.0 6.84725582 0.0 0.08150747 0.0 9.12128334" Properties=species:S:1:pos:R:3:forces:R:3 energy=-265.23243074 dataset=MPtrj pbc="T T T" -O 2.88222936 6.02946950 4.78288545 -0.00333509 0.00919185 -0.00613923 -O 0.43439983 2.60584159 3.41730504 0.00333509 0.00919185 0.00613923 -O 3.66952155 0.81778632 2.49621219 0.00333509 -0.00919185 0.00613923 -O 6.11735108 4.24141423 3.86179260 -0.00333509 -0.00919185 -0.00613923 -O 0.18517356 1.95961642 8.14313935 -0.00732223 0.00708482 0.01205189 -O 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6.48469143 7.53969764 -0.01120265 -0.01262606 0.00095471 -Si 0.21007984 0.61936017 7.24834558 0.01656500 0.01603688 -0.01020965 -Si 3.10654935 4.04298808 0.95184491 -0.01656500 0.01603688 0.01020965 -Si 6.34167107 6.22789565 0.03075206 -0.01656500 -0.01603688 0.01020965 -Si 3.44520156 2.80426774 6.32725273 0.01656500 -0.01603688 -0.01020965 -Ho 1.77698494 0.84875433 3.79642138 0.00184514 -0.00591678 0.00227330 -Ho 1.53964425 4.27238224 4.40376911 -0.00184514 -0.00591678 -0.00227330 -Ho 4.77476597 5.99850149 3.48267626 -0.00184514 0.00591678 -0.00227330 -Ho 5.01210666 2.57487358 2.87532853 0.00184514 0.00591678 0.00227330 -Ho 0.39765698 4.37745215 7.84859123 -0.01067405 -0.00182202 -0.00472878 -Ho 2.91897221 0.95382424 0.35159926 0.01067405 -0.00182202 0.00472878 -Ho 6.15409393 2.46980367 -0.56949359 0.01067405 0.00182202 0.00472878 -Ho 3.63277870 5.89343158 6.92749838 -0.01067405 0.00182202 -0.00472878 -56 -Lattice="-5.52837787 -7.47558866 0.0 -5.52837787 7.47558866 0.0 0.0 -0.0 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2.41192497 -10.06819221 -0.00000000 -0.03875865 -0.02224974 -Cl -5.52837787 2.41192497 -15.29160214 -0.00000000 -0.03875865 0.02224974 -Cl -5.52837787 -2.41192497 -1.61492743 -0.00000000 0.03875865 -0.02224974 -Cl -5.52837787 -6.86327785 -14.29521396 -0.00000000 0.05171880 0.01962383 -Cl -5.52837787 6.86327785 -2.61131561 -0.00000000 -0.05171880 -0.01962383 -Cl -5.52837787 6.86327785 -5.84194918 -0.00000000 -0.05171880 0.01962383 -Cl -5.52837787 -6.86327785 -11.06458039 -0.00000000 0.05171880 -0.01962383 -Cl -8.76786981 2.25421958 -12.67989718 -0.07433143 0.00731042 -0.00000000 -Cl -2.28888593 -2.25421958 -4.22663239 0.07433143 -0.00731042 -0.00000000 -Cl -2.28888593 2.25421958 -12.67989718 0.07433143 0.00731042 -0.00000000 -Cl -8.76786981 -2.25421958 -4.22663239 -0.07433143 -0.00731042 -0.00000000 -O -5.52837787 0.13020995 -12.67989718 -0.00000000 -0.02656118 -0.00000000 -O -5.52837787 -0.13020995 -4.22663239 -0.00000000 0.02656118 -0.00000000 -O -4.42342751 -0.53711028 -12.67989718 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0.09360682 -Si 4.54808739 4.66986626 8.43168677 0.00000000 -0.00000000 -0.19957099 -Si 0.00000000 0.00000000 0.03139090 0.00000000 -0.00000000 -0.19957099 -Si 7.33234827 0.71186171 5.86228706 -0.26872593 0.03101352 0.00907870 -Si 1.76382652 8.62787081 5.86228706 0.26872593 -0.03101352 0.00907870 -Si 6.31191391 5.38172797 10.90246458 0.26872593 0.03101352 0.00907870 -Si 2.78426088 3.95800455 4.18222795 -0.26872593 -0.03101352 0.00907870 -O 4.95526301 3.40280247 7.48578775 -0.08548259 -0.04264897 0.03929659 -O 4.14091178 5.93693005 7.48578768 0.08548259 0.04264897 0.03929659 -O 8.68899917 8.07266873 12.52596520 0.08548259 -0.04264897 0.03929659 -O 0.40717562 1.26706379 5.80572857 -0.08548259 0.04264897 0.03929659 -O 5.78178394 1.23448083 5.77446654 -0.08010514 -0.06354348 -0.00581554 -O 3.31439085 8.10525169 5.77446647 0.08010514 0.06354348 -0.00581554 -O 7.86247825 5.90434709 10.81464406 0.08010514 -0.06354348 -0.00581554 -O 1.23369654 3.43538543 4.09440736 -0.08010514 0.06354348 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14.81746900 6.42418716 0.02640193 -0.01231122 0.08480910 -O 1.62587150 17.06228788 7.58251178 0.02956678 0.06820384 0.04793353 -O 0.20217507 9.89169266 5.89442248 0.04170076 0.05844012 -0.06588720 -O 1.62587150 8.21284562 4.45394722 0.02956678 -0.06820384 -0.04793353 -O -0.20217507 7.12958016 1.88226948 -0.04170076 0.05844012 -0.06588720 -O 1.70830834 5.54035174 0.94762239 0.01411525 -0.07208273 0.03702370 -O 0.30799358 1.62854068 0.68549239 0.16324549 0.08536470 0.16994754 -O -1.62587150 14.30017538 3.57035878 -0.02956678 0.06820384 0.04793353 -O 0.68838553 12.76324473 7.29274607 -0.06712024 -0.02489712 0.07925420 -O -1.62587150 5.45073312 0.44179422 -0.02956678 -0.06820384 -0.04793353 -O -0.68838553 10.00113223 3.28059307 0.06712024 -0.02489712 0.07925420 -O 2.01922981 8.26802536 1.43063747 0.04989116 0.12050096 -0.02381980 -O -2.01922981 11.03013786 5.44279047 -0.04989116 0.12050096 -0.02381980 -28 -Lattice="-4.67178204 -8.39931315 2.36115914 -4.67178204 8.39931315 2.36115914 -0.17518366 -0.0 -9.76982434" Properties=species:S:1:pos:R:3:forces:R:3 energy=-137.3824357 dataset=MPtrj pbc="T T T" -Nb -5.89755861 0.00000000 -5.60375023 -0.07548924 -0.00000000 -0.01389649 -Nb -3.62118913 0.00000000 0.55624417 0.07548924 0.00000000 0.01389649 -Nb -3.58107506 -1.47058123 -6.66249854 0.01540935 0.02067237 -0.01454571 -Nb -5.93767268 1.47058123 1.61499248 -0.01540935 -0.02067237 0.01454571 -Nb -5.93767268 -1.47058123 1.61499248 -0.01540935 0.02067237 0.01454571 -Nb -3.58107506 1.47058123 -6.66249854 0.01540935 -0.02067237 -0.01454571 -Tl -3.75634675 -5.70212932 -4.71899270 -0.00144938 -0.02072049 0.00688039 -Tl -5.76240099 5.70212932 -0.32851336 0.00144938 0.02072049 -0.00688039 -Tl -5.76240099 -5.70212932 -0.32851336 0.00144938 -0.02072049 -0.00688039 -Tl -3.75634675 5.70212932 -4.71899270 -0.00144938 0.02072049 0.00688039 -Cl -4.67178204 -3.47766539 2.36115914 0.00000000 0.03349930 -0.00000000 -Cl -4.67178204 3.47766539 2.36115914 -0.00000000 -0.03349930 -0.00000000 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-0.00363394 -0.00748847 0.00268406 -Cl -4.92438291 -1.74510035 -0.62364376 -0.00363394 0.00748847 0.00268406 -Cl -4.59436483 1.74510035 -4.42386230 0.00363394 -0.00748847 -0.00268406 -39 -Lattice="7.69049672 0.0 0.0 0.0 7.59127409 0.0 0.0 0.0 7.63755339" Properties=species:S:1:pos:R:3:forces:R:3 energy=-270.42786052 dataset=MPtrj pbc="T T T" -Ca 2.02956000 2.04616720 1.94564274 -0.30467999 -0.37998451 -0.10317627 -Ca 1.94782294 1.96187233 5.68268288 0.07476531 -0.02023046 -0.03432714 -Ca 2.02956000 5.54510689 1.94564274 -0.30467999 0.37998451 -0.10317627 -Ca 1.94782294 5.62940176 5.68268288 0.07476531 0.02023046 -0.03432714 -Ca 5.66093672 2.04616720 1.94564274 0.30467999 -0.37998451 -0.10317627 -Ca 5.74267378 1.96187233 5.68268288 -0.07476531 -0.02023046 -0.03432714 -Ca 5.66093672 5.54510689 1.94564274 0.30467999 0.37998451 -0.10317627 -Ca 5.74267378 5.62940176 5.68268288 -0.07476531 0.02023046 -0.03432714 -Mn 0.00000000 0.00000000 3.83268086 -0.00000000 0.00000000 -0.29917590 -Mn 0.00000000 3.79563704 0.01400628 -0.00000000 0.00000000 0.06961113 -Mn 0.00000000 3.79563704 3.78671791 -0.00000000 -0.00000000 0.00876076 -Mn 3.84524836 0.00000000 3.78359652 -0.00000000 -0.00000000 0.03733252 -Mn 3.84524836 3.79563704 -0.02084128 -0.00000000 0.00000000 0.14406143 -Mn 3.84524836 3.79563704 3.83476278 -0.00000000 0.00000000 -0.15923440 -Cr 0.00000000 0.00000000 -0.07766323 -0.00000000 -0.00000000 0.10367737 -Cr 3.84524836 0.00000000 0.01619115 -0.00000000 -0.00000000 0.18653677 -O 0.00000000 0.00000000 5.73688682 -0.00000000 -0.00000000 0.80039847 -O 0.00000000 3.79563704 1.90752585 -0.00000000 -0.00000000 0.04657671 -O 0.00000000 3.79563704 5.73170428 -0.00000000 -0.00000000 -0.06518205 -O 3.84524836 0.00000000 1.89779561 -0.00000000 -0.00000000 -0.05268358 -O 3.84524836 0.00000000 5.73674278 -0.00000000 -0.00000000 0.01007328 -O 3.84524836 3.79563704 1.90254899 -0.00000000 0.00000000 0.05717558 -O 3.84524836 3.79563704 5.73209388 -0.00000000 0.00000000 -0.08390877 -O 1.86792268 0.00000000 0.18122578 -0.22166728 0.00000000 0.01776040 -O 1.91855145 0.00000000 3.67226940 -0.11528191 -0.00000000 -0.09538828 -O 1.92599700 3.79563704 0.00264091 0.01020611 0.00000000 -0.09072143 -O 1.92710043 3.79563704 3.81623912 -0.00086085 0.00000000 0.10005499 -O 5.82257404 0.00000000 0.18122578 0.22166728 -0.00000000 0.01776040 -O 5.77194527 0.00000000 3.67226940 0.11528191 -0.00000000 -0.09538828 -O 5.76449972 3.79563704 0.00264091 -0.01020611 0.00000000 -0.09072143 -O 5.76339629 3.79563704 3.81623912 0.00086085 0.00000000 0.10005499 -O 0.00000000 1.86124012 0.19365421 -0.00000000 -0.24859214 0.09576602 -O 0.00000000 1.88525269 3.66091969 -0.00000000 -0.05804281 -0.13769916 -O 0.00000000 5.73003397 0.19365421 -0.00000000 0.24859214 0.09576602 -O 0.00000000 5.70602140 3.66091969 -0.00000000 0.05804281 -0.13769916 -O 3.84524836 1.88851587 0.00205122 -0.00000000 0.04975134 -0.09158027 -O 3.84524836 1.89366359 3.81515321 -0.00000000 0.09722867 0.07480491 -O 3.84524836 5.70275822 0.00205122 -0.00000000 -0.04975134 -0.09158027 -O 3.84524836 5.69761050 3.81515321 -0.00000000 -0.09722867 0.07480491 -4 -Lattice="3.21064595 -0.0 0.0 -0.0 3.21064595 0.0 -0.0 -0.0 5.83269982" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.75373321 dataset=MPtrj pbc="T T T" -Ti 0.00000000 0.00000000 2.91634991 0.00000000 0.00000000 0.00000000 -Ni 1.60532297 1.60532297 1.65910137 -0.00000000 -0.00000000 0.04062092 -Ni 1.60532297 1.60532297 4.17359845 0.00000000 0.00000000 -0.04062092 -Sn 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -12 -Lattice="5.35702812 0.0 -2.63951391 -1.38326311 5.30455958 -2.80740304 0.0 0.0 6.75593787" Properties=species:S:1:pos:R:3:forces:R:3 energy=-45.13227559 dataset=MPtrj pbc="T T T" -O 2.13318194 4.35716524 -2.42653630 -0.02695187 -0.20574202 -0.05470019 -O 0.03868157 2.11758018 0.07850622 -0.09262830 0.04611503 -0.18799386 -O 3.93508344 3.18697940 1.23051470 0.09262830 -0.04611503 0.18799386 -O 1.84058307 0.94739434 3.73555722 0.02695187 0.20574202 0.05470019 -Na 3.32613954 2.65227979 -3.38333695 0.00000000 0.00000000 0.00000000 -Na 0.64762548 2.65227979 -2.06358000 0.00000000 0.00000000 0.00000000 -Ag -0.69163155 2.65227979 1.97426742 0.00000000 0.00000000 0.00000000 -Ag 2.67851406 0.00000000 2.05821198 0.00000000 0.00000000 0.00000000 -Ag 1.98688251 2.65227979 0.65451046 0.00000000 0.00000000 0.00000000 -Ag 2.67851406 0.00000000 -1.31975695 0.00000000 0.00000000 0.00000000 -Ag 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 0.00000000 0.00000000 3.37796894 0.00000000 0.00000000 0.00000000 -20 -Lattice="5.98523358 -0.00283516 -2.11847166 -2.99363612 5.18521951 -2.11440776 -0.0023635 0.00088594 6.34873438" Properties=species:S:1:pos:R:3:forces:R:3 energy=-111.48411026 dataset=MPtrj pbc="T T T" -Y 0.00003743 -0.00001514 0.00011060 0.00052835 -0.00697263 0.00540641 -Cu 2.99260081 -0.00136926 -1.05927804 -0.00072335 0.00348175 -0.00230330 -Cu -0.00119637 0.00045936 3.17439585 0.00187577 0.00212936 0.00108263 -Cu -1.49679737 2.59258585 -1.05721688 0.00260528 -0.00083910 0.00037577 -Cu 1.49461235 2.59165925 1.05789157 -0.00153947 0.00102166 -0.00341287 -Cu -0.00220649 5.18419270 0.00076878 0.00137396 0.00062429 0.00007199 -Cu 1.49341574 2.59205655 4.23226539 -0.00229482 0.00032270 -0.00103753 -Cu -1.49799103 2.59309554 2.11714801 0.00199649 0.00127010 -0.00041030 -O 4.06323051 1.58377867 -1.53473424 -0.05215347 -0.01340479 -0.05452709 -O -1.07400689 3.59951411 3.65054926 0.05221990 0.01314971 0.05125033 -O 2.89970736 3.59698100 0.10907300 -0.08082872 0.02590604 -0.03530358 -O 0.41155572 2.45696940 -0.58341749 -0.02775777 0.03921444 0.07942835 -O 2.33257372 0.87038146 0.58071411 0.00673156 0.07402535 -0.01891947 -O -1.66668251 4.31265223 -0.11048268 -0.05683247 -0.04162827 0.04600772 -O 1.57262803 4.46928169 -2.22680888 0.00428010 0.06310276 0.04862212 -O 0.65660196 4.31282737 1.53518071 -0.01115441 -0.07597216 0.01850996 -O 0.08949224 1.58631190 2.00677438 0.08000077 -0.02484006 0.03543951 -O 2.57769419 2.72632312 2.69924214 0.02525116 -0.03730748 -0.07400392 -O 4.65596553 0.87059109 2.22639423 0.06078444 0.04410275 -0.04502072 -O 1.41661918 0.71400124 4.34259637 -0.00436330 -0.06738643 -0.05125601 -6 -Lattice="4.02833339 0.0 0.0 0.0 4.02833339 0.0 -0.0 -0.0 6.52296874" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.69291435 dataset=MPtrj pbc="T T T" -Mg 3.02125004 1.00708335 0.00000000 -0.00000000 0.00000000 0.00000000 -Mg 1.00708335 3.02125004 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.02125004 3.02125004 1.87140875 0.00000000 0.00000000 -1.34864473 -Cu 1.00708335 1.00708335 4.65155999 -0.00000000 -0.00000000 1.34864473 -Ge 3.02125004 3.02125004 4.08830132 -0.00000000 -0.00000000 2.03303380 -Ge 1.00708335 1.00708335 2.43466742 0.00000000 0.00000000 -2.03303380 -41 -Lattice="35.08553146 0.0 0.0 0.0 32.32420416 0.0 0.0 0.0 31.68101632" Properties=species:S:1:pos:R:3:forces:R:3 energy=-221.97633803 stress="-0.0004126607462726996 8.199517349991282e-05 -8.882965095879148e-05 8.199517349991282e-05 -4.893776939576723e-05 -5.987910368589496e-06 -8.882965095879148e-05 -5.987910368589496e-06 -0.00021870506375572748" free_energy=-221.97633803 dataset=SPICE pbc="T T T" -Si 16.38750689 17.45099837 16.29466028 1.59185113 0.01292520 -0.56307811 -H 12.49999983 16.52227614 16.01865970 0.29883203 0.21537947 0.29369384 -H 14.11325678 15.98332790 15.51113457 0.60780769 0.53509441 -0.79612714 -H 13.38943981 15.23068143 16.74928762 -0.60754051 -2.35425467 1.18694278 -H 17.05016417 12.75920801 14.62350124 -0.71964074 -0.32070160 0.46812016 -H 18.52717592 12.49999990 13.84273368 0.56032172 -0.09924819 -0.75805085 -H 18.59109439 12.63201583 15.57893638 -0.34830204 -0.17818080 -0.02004397 -H 22.58553163 18.95972833 16.89587726 0.66179652 -0.00730913 -1.37965951 -H 22.23690460 18.48801120 18.43998117 0.31134401 0.14909239 1.36461882 -H 21.27598767 19.82420426 17.68469750 0.34657845 -0.22633487 0.20684379 -H 13.82359975 16.91528707 18.47369421 -1.04219508 0.42699510 -0.11481200 -H 14.24924374 18.18734665 17.04765721 -2.00467476 -1.37035362 1.13133657 -H 16.82884148 17.15588129 13.00361951 -0.99646389 0.89651337 -0.96484886 -H 18.03589252 17.04365036 14.19476332 0.85798332 0.70499988 0.63649476 -H 18.75608446 15.77079949 17.88053149 0.87002089 -0.58426486 -0.26633312 -H 17.55621015 16.76541784 18.41525065 -0.99978645 0.42995899 1.36351606 -H 18.03680615 15.00988514 15.58548738 -0.80596744 -0.17819219 0.12512219 -H 19.24773590 14.79327838 14.52253575 1.70954177 0.21765752 -0.41454915 -H 20.37175704 18.00073514 16.18730250 -0.53593226 0.03887875 -0.83658503 -H 21.20414338 16.76073309 17.14830717 -0.88150519 1.21403785 0.20762606 -H 16.45934943 14.58558309 13.47436647 0.78990503 0.54259872 -0.70060580 -H 17.99324290 15.10266045 12.50000002 -0.42296929 -0.05103323 0.40161445 -H 19.82775026 17.50329343 19.18101630 -0.08605217 0.62505217 -0.30765708 -H 19.12077224 18.88846575 18.22082552 -0.37221729 -0.27881871 0.08366612 -H 17.15050844 19.73260296 15.70371302 0.37515223 0.08383656 0.10327678 -H 15.70911481 19.19667380 14.88069312 -0.74823394 0.44729731 -0.61990850 -H 15.63019447 19.76100010 16.60883744 -0.52858336 0.75257809 0.12284396 -C 13.49493358 16.18312251 16.36191876 -0.25638986 1.49615278 0.56048845 -C 18.09413696 13.02679392 14.67616872 0.37584630 -0.17269982 0.79784856 -C 21.75969084 18.83329997 17.55011465 -1.21548393 0.32944047 0.58991165 -C 14.18657642 17.06220510 17.45282319 -2.44770154 2.80948417 -2.02061382 -C 17.09575817 16.64097741 13.89145053 0.72373819 -2.49982651 -0.95819751 -C 18.40812054 16.79167446 17.78890239 1.20567540 1.18074862 0.12774833 -C 18.23016953 14.52244551 14.62823629 -0.02918824 -0.12339724 -0.50322554 -C 20.70116422 17.80546494 17.18885982 0.37741201 -1.28777119 0.51891883 -C 17.45097040 15.14346394 13.47280333 -1.51920739 0.74165502 1.33764350 -C 19.46173238 17.84074810 18.17434218 1.66302808 -1.47606330 0.25015573 -C 16.18506618 19.25419246 15.83874765 0.35753954 -0.83157501 0.85170335 -O 15.51022616 16.87508481 17.58723054 4.47893976 -1.45689951 -0.59565919 -O 16.11215950 16.65040411 14.89976256 -0.83076792 -0.44907241 -0.71774557 -O 17.99057886 17.07010255 16.48235224 -0.76451076 0.09562005 -0.19243399 -42 -Lattice="33.80664903 0.0 0.0 0.0 36.18574974 0.0 0.0 0.0 30.91350286" Properties=species:S:1:pos:R:3:forces:R:3 energy=-264.76324577 stress="0.00028805864098151244 -9.972600269264896e-05 -4.569999901973354e-05 -9.972600269264896e-05 0.00023072227193992023 1.0554329516777332e-06 -4.569999901973354e-05 1.0554329516777332e-06 0.00016755569674082216" free_energy=-264.76324577 dataset=SPICE pbc="T T T" -H 21.30664900 22.06658837 16.29167846 -0.24177708 -0.59913852 -0.05003151 -H 21.17630172 22.83541469 14.06045713 1.06672151 0.87912911 -0.49513564 -H 19.55395038 20.71725578 17.28988567 -0.97388747 -0.11366566 -1.47834054 -H 16.97277689 22.03435157 13.85944579 0.45950584 0.14590987 0.18122076 -H 19.34945295 17.14243118 14.82549770 -0.01518739 0.24581837 0.15710477 -H 19.91562676 18.70639811 15.70041970 -1.24985858 -1.08073849 -1.01095438 -H 18.55065525 18.74483750 14.46844891 0.33888296 -0.07907658 -0.20019391 -H 20.21156780 12.49999996 15.00806079 -0.37659316 0.47251275 0.12995751 -H 18.98650240 13.79292078 14.56705309 0.52643169 -0.52326253 1.09523145 -H 18.68034398 12.55832596 15.95053868 0.43403829 0.75769973 -0.82222895 -H 13.98336750 23.28645306 16.86626279 0.66638120 0.68301757 1.07679361 -H 12.50000003 23.15495368 16.01940037 -0.69448538 0.41094324 -0.45987853 -H 14.09457548 22.84510307 15.21680206 0.08478317 0.26778145 -0.79484186 -H 21.20822027 14.06867067 16.15659387 -0.01962522 0.71314776 0.73832998 -H 20.08731349 13.61436907 17.54273185 0.07999898 0.20873341 -0.54695862 -H 12.65681318 21.32139677 17.32727123 -0.15041908 -0.85358772 0.98216392 -H 12.86550704 20.72719166 15.66463083 -0.34651743 0.14363182 0.15038777 -C 18.50165454 15.63439260 17.18679903 -1.13817471 -2.18418638 0.60213795 -C 14.72902858 19.51954618 17.63167834 0.10954221 -2.29625500 0.60041263 -C 16.84125923 20.39424622 15.95273293 -0.52847263 -2.07523985 1.62033321 -C 15.90698713 18.63973961 17.52180433 2.05977200 0.36274963 -2.39038069 -C 17.73743394 16.87511728 17.21913548 0.38598175 1.85461087 -2.03438389 -C 16.92071127 19.03281419 16.60080236 0.80478821 -0.59657711 -0.02187648 -C 17.92870114 17.95844915 16.34821710 0.13334278 1.37588240 0.12468973 -C 20.37948610 21.86006436 15.73404246 0.28250304 -0.32807434 0.03440587 -C 20.28096879 22.48565192 14.49280009 2.20003366 -0.08112952 1.52304518 -C 19.35127817 21.07809356 16.22339950 -0.99180265 0.57117451 1.06987419 -C 17.94576369 21.98352398 14.37622218 1.00994390 -0.29104333 0.29360367 -C 19.12003799 22.68787526 13.89834982 -4.08949407 -1.04100823 -0.86087859 -C 18.07078068 21.10129007 15.49534199 0.43792016 1.00870868 -0.41910586 -C 19.02355246 18.11250672 15.22925031 -0.06647434 0.66391139 2.18677334 -C 19.45268358 13.20655531 15.42781175 -0.70591316 -0.31569318 0.77143923 -C 13.48994559 22.74912398 16.09773271 0.29316374 -1.01490102 -0.09070576 -C 20.17104478 14.09208393 16.53932190 0.15948242 -1.70929543 -1.23686148 -C 13.32770850 21.29175666 16.49361999 0.22469659 -0.08627772 -1.16464979 -S 16.17355019 16.95158826 18.04091191 0.18451400 1.27250899 0.21414083 -N 15.66730136 20.99516161 15.93655032 -0.44387957 0.80548238 0.76238087 -N 14.58843755 20.56919274 16.73937276 2.51107614 0.30402841 -1.01810763 -Cl 19.03759337 23.68574978 12.50000008 -0.20415128 0.11905933 -0.33729773 -O 17.88443776 14.66976518 17.66811269 0.71044593 -0.19173622 0.03446008 -O 13.86418723 19.14010856 18.41350278 -1.70530144 0.60634193 0.83581323 -O 19.75734133 15.45273326 16.60490582 -1.22193552 1.58810321 0.24811204 -10 -Lattice="28.04710873 0.0 0.0 0.0 32.48749679 0.0 0.0 0.0 30.02947809" Properties=species:S:1:pos:R:3:forces:R:3 energy=-49.80520359 stress="1.523325186695921e-05 -4.6510771055185785e-05 1.4261068164002511e-05 -4.6510771055185785e-05 4.862460167537605e-06 2.151895711896285e-05 1.4261068164002511e-05 2.151895711896285e-05 2.1349269210357462e-05" free_energy=-49.80520359 dataset=SPICE pbc="T T T" -H 12.91482972 12.50000005 14.52533933 -0.63301256 0.00833057 0.19396494 -H 12.50000008 14.07691943 14.69976916 -0.10678244 -0.22640859 -0.02865545 -H 14.20131918 13.03692968 12.49999998 -0.22949497 0.00163783 0.15835074 -H 14.81406886 13.72913947 14.03450931 0.12981435 0.02153102 -0.05291780 -H 13.77240933 14.71425914 12.96035969 0.50983670 -0.08494296 -0.24479017 -H 15.27527860 19.76220732 17.52947811 -0.21902610 0.13135889 -0.51671781 -H 15.54710865 19.95990739 16.00905861 -0.38782285 0.00863161 0.42561036 -C 13.95166934 13.69713961 13.34758951 -0.18978975 0.95478300 -0.29442023 -N 12.68036963 13.34915954 13.99939945 0.51880392 -0.67367048 0.26879758 -O 14.82943895 19.98749674 16.68169820 0.60747369 -0.14125090 0.09077785 -49 -Lattice="31.85844935 0.0 0.0 0.0 38.49835259 0.0 0.0 0.0 34.43316987" Properties=species:S:1:pos:R:3:forces:R:3 energy=-325.61411925 stress="-0.0001964162539351417 1.562357712316457e-05 -3.89914752150152e-05 1.562357712316457e-05 8.94116279942162e-05 -2.7270470329409518e-05 -3.89914752150152e-05 -2.7270470329409518e-05 7.100698420077707e-05" free_energy=-325.61411925 dataset=SPICE pbc="T T T" -H 15.86263606 16.30947058 12.49999991 0.11254085 0.09068197 0.04989487 -H 18.05077758 16.93572713 13.55084861 -0.08805404 0.14830052 0.16757217 -H 16.53354633 17.97186794 21.93316996 -0.11963470 0.41705359 0.21561007 -H 18.84085884 21.53409625 19.39030963 0.26256355 -0.17998556 0.44350487 -H 16.44272235 22.81739456 16.03306524 0.29353603 0.38003610 0.56820841 -H 13.74568383 16.77412452 13.75340862 -0.41886131 -0.30518167 -0.38705222 -H 15.98892136 19.44628671 19.97905107 0.02385279 -0.02434589 -0.22543639 -H 16.32300785 15.97028662 17.45569334 0.20032879 -0.09457661 -0.23567292 -H 18.03686754 18.09570405 15.76644851 0.93845116 0.26241697 0.50303218 -H 15.65822237 13.76674987 17.84283993 -0.37538688 0.02656562 -0.04196771 -H 16.84166150 12.50000007 18.27544485 0.07295658 0.28811593 0.30758145 -H 17.35670972 13.93829891 17.29631494 -0.41135298 -0.25220384 0.80223348 -H 14.88707936 21.62291580 18.29270344 0.15429126 0.57730521 0.40500178 -H 14.47010865 21.35589239 16.59931011 -0.11720728 -0.05786757 0.00477996 -H 13.59708583 19.78878114 19.05334181 0.06528372 -0.00590266 0.57425164 -H 12.67818588 20.16612082 17.62188504 0.04224002 -0.65320418 -0.44793621 -C 17.25444760 20.58924967 17.51765067 -0.91063492 -0.12159377 0.47408920 -C 13.64349817 18.01118015 16.34768180 1.48419590 0.87969445 -1.09916480 -C 15.90027618 16.79267226 13.47889981 -0.23917959 -0.11291768 0.48361010 -C 17.11749259 17.14613410 14.08727504 -0.03903601 -0.16350028 -0.74282016 -C 16.49185859 17.61238226 20.91481274 0.57828053 -0.77734074 -0.09322487 -C 18.43173136 22.35593714 18.82931995 -0.95524143 -0.35787619 -1.02690814 -C 17.05097501 23.08736696 16.92555372 -0.27688225 -0.39173566 -0.26387556 -C 14.70777842 17.00762935 14.17463406 -0.44149903 0.11700153 -0.09236570 -C 16.21415550 18.39176024 19.80370015 -0.10491924 0.21743586 -0.08584912 -C 16.47516572 16.44664483 18.41660122 -0.08483990 -0.22678564 -0.09665105 -C 17.12826712 17.77390749 15.32510274 -0.65660454 -0.19116208 -0.01627956 -C 18.66632105 23.68064274 19.14936628 -0.28025786 0.19953641 0.17843958 -C 17.32979092 24.43823719 17.22154848 0.42004749 -0.76719525 0.48154892 -C 18.11259157 24.71928941 18.36141966 0.12207639 -0.28102703 -0.10197185 -C 16.82535889 16.26808755 20.77255727 -0.09910789 -0.45431329 -0.19835808 -C 16.81323325 15.62645013 19.51252603 -0.60009917 -0.36785402 -0.55471959 -C 17.56951142 22.02359665 17.73576552 -0.51098879 2.49788257 0.00008213 -C 14.70972688 17.60148338 15.43554024 1.42077136 -0.80349257 -0.13840251 -C 16.19679678 17.81120469 18.52143197 0.48693935 0.29845109 1.01880086 -C 15.91466313 17.98275682 15.98284170 1.18429247 0.16134622 0.20477636 -C 16.68972377 13.58249752 18.14443766 0.70409203 0.75221598 -0.64694339 -C 15.68692173 18.62228067 17.34052300 0.33916449 0.06484249 -0.08672952 -C 14.74025970 20.86032542 17.54546888 0.18112251 0.31827619 -0.43596313 -C 13.67104394 19.85775286 17.97355513 0.79213034 0.27860861 0.19529178 -N 15.97889359 20.07383103 17.37082556 0.00859976 1.21321293 0.29565887 -N 14.24676658 18.64271136 17.42733143 -2.21655822 -0.76045671 -0.27848948 -O 18.19927778 19.83666462 17.62093296 1.86650541 -1.77863681 -0.21611615 -O 12.49999998 18.07736228 15.99166968 -3.02374700 -0.04580691 0.25753904 -O 16.97905393 14.24554579 19.39370095 0.21067281 0.56308907 0.46349783 -F 19.35844937 23.98444941 20.30407023 -0.32121625 0.02884339 -0.94133827 -F 16.88817579 25.50234706 16.47683442 0.13794093 -0.84744269 0.30073158 -F 18.35542750 25.99835252 18.67304604 0.11700118 0.41486860 0.22114495 -F 17.08773775 15.56519040 21.91242053 0.07143159 -0.17337601 -0.16264568 -45 -Lattice="33.0383059 0.0 0.0 0.0 30.79397607 0.0 0.0 0.0 35.10459711" Properties=species:S:1:pos:R:3:forces:R:3 energy=-272.0924296 stress="-0.00047393669970096725 -0.00012125895951658116 -8.095528814746765e-05 -0.00012125895951658116 -0.0001577149152718432 5.467056432034538e-06 -8.095528814746765e-05 5.467056432034538e-06 -0.0002397657942407045" free_energy=-272.0924296 dataset=SPICE pbc="T T T" -H 17.66007501 15.44652877 17.09994353 0.14634089 -0.20048714 -0.13810970 -H 12.73013072 16.23139085 13.57581408 0.78524056 -0.30354608 -0.03932699 -H 14.55484825 16.12169408 13.53408595 -0.42604456 -0.07221375 0.23982551 -H 14.03279412 13.97928542 12.50000001 0.38597104 0.06915171 -1.00978444 -H 12.50000009 13.89566561 13.32527749 0.00968557 -0.14389436 0.02561773 -H 12.61086970 15.37533617 15.80756076 -0.50853125 -0.22752563 0.05920384 -H 13.99053119 16.43469299 15.92679879 0.13069878 -0.09697061 0.05589456 -H 15.20143333 12.98744132 14.17468763 -0.06170070 -0.04399519 0.27113965 -H 13.63050319 12.50000008 14.81369380 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19.64280154 14.29405590 18.41032547 0.58990540 -0.76823387 -0.04934032 -H 15.73056163 15.38165879 19.79470264 -1.43815831 -0.75238667 -0.36590293 -C 14.14831982 13.61452923 17.02976592 -0.61647657 -1.20513447 1.54940473 -C 16.08471806 14.25188509 17.14853566 2.45435712 0.94375522 0.60892092 -C 13.62436929 15.63671821 13.91356314 -0.44211763 0.55333964 -0.95173328 -C 13.55993403 14.16775933 13.43769610 -1.01273624 0.57806336 0.47322066 -C 13.61470790 15.53126948 15.42460366 0.18659155 0.48952425 0.18565103 -C 14.22561922 13.35512663 14.53745608 0.86114101 -0.04733181 -0.50102915 -C 18.95759203 16.99170798 21.12944612 0.29197788 0.06551510 0.65951022 -C 19.47582297 14.63015952 20.63860065 0.43999042 -0.10073289 -0.17532017 -C 19.35055427 16.36912707 18.77914244 -0.21872613 -0.16043815 -0.24653119 -C 17.18886749 15.23433210 21.31250571 0.19602055 -0.23356865 0.27663520 -C 17.02366870 17.00275778 19.55713860 1.16255287 0.45929656 0.01504736 -C 14.44701783 14.29690557 15.72446642 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23.66962861 -0.12302788 0.28772853 0.32440334 -H 16.30545215 18.37795929 21.62208537 -0.30297243 0.18035698 -0.38031208 -H 17.74969649 18.83067887 24.25519915 0.02194223 0.15116842 0.26757260 -C 15.52553831 19.94194976 25.00524391 -0.72329856 0.18134577 1.13274958 -C 18.32117485 20.10553200 22.66716728 -0.15161966 -0.43487960 0.87758919 -C 18.70763353 13.15633736 14.77536362 -1.40383731 0.33222970 0.43881412 -C 17.34909652 13.39164710 15.23982085 1.54275040 -0.19740155 -0.57347627 -C 19.66307049 13.83411259 15.50406784 0.12324100 -0.00234806 0.06062637 -C 17.30099368 14.22929142 16.32446539 0.31449886 0.07517064 -0.08837000 -C 22.87042572 13.53735226 13.52995279 -0.39902828 -0.11620072 -0.36124219 -C 13.87193352 15.68131064 16.84791345 -0.01762314 0.02926597 -0.44773608 -C 23.46873881 13.89128033 15.82898647 -0.42763498 0.04965533 0.36793248 -C 14.66684826 14.85204397 18.96324637 0.52722878 -0.28177009 0.06662751 -C 21.51845444 13.59285754 13.87320597 0.85531279 0.04582365 0.17723004 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0.06851977 -0.41737123 -S 18.90527481 14.77185965 16.79314287 -0.28500949 -0.58178000 -0.65946692 -N 18.00248106 21.05384497 21.77398456 -1.17961821 0.69307944 -1.14184141 -N 16.08440158 20.01100432 23.79581265 1.02755030 -0.10190427 -1.27660341 -Cl 21.77985191 14.16190209 17.89643222 0.03719909 -0.03150007 -0.43486325 -Cl 17.06756728 13.66971485 19.37909005 -0.33937901 0.16214606 -0.21497281 -O 15.91737211 19.20056609 25.89473693 0.62848099 -0.88577256 0.77613354 -O 19.50192373 19.96283096 22.95626148 1.15309296 -0.44686541 0.44874989 -O 25.16345416 13.61721473 14.15681097 0.21497335 -0.05449935 -0.50102660 -O 12.51222196 15.88138373 18.79833894 -0.44659586 0.25636631 -0.25895317 -29 -Lattice="30.21080397 0.0 0.0 0.0 29.26672435 0.0 0.0 0.0 33.49056829" Properties=species:S:1:pos:R:3:forces:R:3 energy=-169.56658712 stress="0.0001102926342239134 -0.00013440616172046943 -6.085561275467589e-05 -0.00013440616172046943 -0.0002257877036174513 8.402321457716781e-05 -6.085561275467589e-05 8.402321457716781e-05 -7.676646157686838e-05" free_energy=-169.56658712 dataset=SPICE pbc="T T T" -H 17.71080408 15.36554099 16.86458090 1.56354703 -0.53966888 0.29469123 -H 12.49999989 15.43122810 18.44127064 0.72114759 0.37409752 -0.06514155 -H 13.41159852 15.13315266 20.59299176 0.13491759 -0.29788140 0.25810365 -H 17.37262041 14.61546352 13.76859186 -0.66853211 -1.05669592 0.52482326 -H 16.82051253 13.27973842 15.02172487 -0.05972919 0.79909936 -0.84115273 -H 17.40245841 12.83947557 13.42831831 -0.15289151 0.23562731 -0.07237464 -H 15.48362584 16.23662728 14.75945152 -0.72838273 0.26816465 0.45420464 -H 13.81167053 16.76672434 14.16922547 0.10734476 0.42882826 -0.20447954 -H 13.69936730 14.86559890 12.76203384 0.00941968 -0.37152453 -0.30205793 -H 15.32401340 15.49029713 12.49999995 0.02253411 1.01964943 -0.43562662 -H 14.54554443 16.65909508 17.19982182 0.49861673 1.31805603 0.05245983 -H 15.93726674 13.87869247 17.13559528 -0.66498855 1.32591691 0.68238529 -H 17.44281340 15.37539422 19.02600323 1.97874229 0.60636760 0.18756283 -H 15.93525652 15.25131326 20.99056834 0.75529463 0.14369932 1.55900932 -C 13.60887930 15.41344974 18.53708447 -0.04299745 -1.07032526 3.13091658 -C 14.13893843 15.12427987 19.78028652 -1.06809477 0.18999860 -1.12833294 -C 16.81882374 13.63272116 13.94124512 0.44112372 -0.08011219 -0.08850540 -C 14.45514192 15.94410959 14.45828826 0.98114923 -1.67544175 0.18823368 -C 14.68486216 14.99392441 13.22045173 -0.25244383 0.37577022 0.03067593 -C 15.39968663 13.66094716 13.36638555 0.78772402 1.97509217 1.19439910 -C 14.46455077 15.61363940 17.39332061 1.50055734 -1.06700888 -1.80536146 -C 15.92214654 14.97592304 17.53365648 -0.44630782 -0.52859009 -3.36833858 -C 16.50977417 14.94358594 18.85387377 -2.13590890 1.01397963 1.62357107 -C 15.58230551 14.85902794 20.08277769 -1.73636193 2.47483510 -2.30760852 -S 13.52710379 15.09333236 15.89453027 0.67008513 -0.03701901 -0.87963642 -N 14.92415740 12.50000001 12.58284791 -0.77718245 0.25058742 1.39301670 -N 14.51943232 12.64859449 13.78562751 -0.36170077 -2.62586726 -1.07894748 -O 16.84989193 15.67574690 16.64217539 -2.11309928 0.99108419 -0.33179000 -O 16.18254826 13.78567667 19.48919018 1.03641746 -4.44071855 1.33530069 -27 -Lattice="29.66889307 0.0 0.0 0.0 34.62037393 0.0 0.0 0.0 32.2606838" Properties=species:S:1:pos:R:3:forces:R:3 energy=-162.69409301 stress="-8.244999851142504e-05 -4.991893463035608e-05 4.603807036153701e-05 -4.991893463035608e-05 4.7257411584369564e-05 4.2389933243494755e-05 4.603807036153701e-05 4.2389933243494755e-05 -3.900511915396438e-05" free_energy=-162.69409301 dataset=SPICE pbc="T T T" -H 13.43222789 22.12037392 13.31152400 -0.04070706 0.01611067 -0.17087624 -H 15.78151676 21.82144326 12.50000005 0.06738858 0.06811080 -0.05613471 -H 12.50000012 20.51644003 14.98045693 0.26748596 -0.05177000 -0.02424316 -H 17.16889295 19.87837477 13.31253215 -0.07444865 0.17178734 -0.19144049 -H 16.41306484 17.51324481 17.69373787 -0.09720961 -0.21974782 0.13603005 -H 14.48827464 13.61529363 19.76068375 0.03573706 0.27485067 -0.34027516 -H 13.81177017 12.50000001 18.62854925 -1.06239961 -0.80140040 -0.63519006 -H 15.51319041 12.86315908 18.56425887 1.16001376 -0.28958160 -0.44755618 -H 13.06724888 17.79114116 15.90739154 0.66056358 0.73786085 0.52521064 -H 14.06623434 18.82996737 17.08752155 -0.22486350 -0.63085010 0.10891308 -H 16.75136855 17.31608766 14.39494681 0.28006657 -0.17397558 -0.10844826 -H 17.06712509 18.29561610 15.86900875 0.35356098 -0.08221277 -0.26856292 -H 14.86128442 16.39495376 15.37180193 -0.04367748 0.01105621 0.59447401 -C 15.38622950 15.78099812 18.05121721 1.35971828 1.91987481 0.09740537 -C 14.03351162 21.28006924 13.64955887 0.71834049 -0.27288517 0.50869838 -C 15.36951375 21.12041531 13.22324974 -0.26970370 -0.04255109 -0.29599155 -C 13.53130776 20.40057084 14.61517146 0.02356474 -0.21027331 0.24535100 -C 16.14262487 20.03439910 13.65626651 0.29261141 0.74183689 -0.48147625 -C 14.35683758 19.36401261 15.10495994 -0.99312971 0.48983185 -1.02857577 -C 15.61797411 19.15867501 14.57837686 0.41314520 0.03645163 -0.23889467 -C 14.54324576 13.26242235 18.71627411 -0.61540477 1.70681606 0.53386093 -C 14.05064452 18.32363817 16.10306098 -1.05543572 -0.90707301 -0.10360544 -C 16.30125703 17.95615952 15.15018555 0.15443932 0.68467140 0.41177188 -C 15.21108898 17.27180440 15.95272490 -0.71489074 0.08883432 0.88956428 -S 16.22660861 15.63295552 19.47328622 0.22542880 -0.14496498 0.42510153 -S 14.16807489 14.66030892 17.53030911 0.05590912 -1.03419825 0.27795771 -N 15.69409440 16.91475409 17.28979765 -0.87610330 -2.08660942 -0.36306800 -37 -Lattice="30.22822566 0.0 0.0 0.0 33.05560926 0.0 0.0 0.0 32.80563377" Properties=species:S:1:pos:R:3:forces:R:3 energy=-214.78522556 stress="-0.00010912251354204758 -3.32342635067366e-05 6.857368193597848e-05 -3.32342635067366e-05 -0.00012905380550164126 5.396271477037896e-06 6.857368193597848e-05 5.396271477037896e-06 6.582420354339001e-05" free_energy=-214.78522556 dataset=SPICE pbc="T T T" -H 17.33646780 16.20426591 14.03954135 0.67689537 0.35802869 -0.57338496 -H 17.41876293 16.49883238 15.68984975 0.05620819 -0.04487781 -0.66706634 -H 14.07256697 12.75624688 12.49999986 0.04603980 0.08940300 0.34411470 -H 13.49721683 12.76310922 14.13307841 -0.65156081 -0.20043157 0.49584266 -H 15.13833289 12.50000013 13.80755565 1.96505402 -0.20492691 0.71569651 -H 13.07706202 15.90434344 16.59414885 0.47788090 0.26653424 -0.85783442 -H 12.86026156 14.50908799 15.72474576 -1.23790250 -2.22998669 0.17628203 -H 12.50000006 15.92717661 14.87362787 -0.58658296 0.78721616 -0.53112324 -H 16.84743980 15.44997790 17.49055296 1.29957460 -0.29657167 -1.81065470 -H 15.32181581 15.24445266 18.02138485 -1.19008368 -0.60597543 0.79788594 -H 13.48767710 15.14690622 13.00196017 0.01843066 -0.67095945 0.53687609 -H 15.16514080 15.00234710 12.86043798 0.61871966 -0.08774689 -0.03116537 -H 17.72822560 16.80343387 18.95016975 0.80859989 0.81943165 0.16681592 -H 16.96066566 15.65248218 20.12350917 -0.49879023 1.33727167 -1.71049790 -H 15.08987282 14.42786078 15.46571608 0.05204370 0.22857484 0.51457524 -H 13.59300040 19.13416471 19.46629259 -0.37560647 1.34954079 1.64663022 -H 13.41604739 18.95256282 17.75359837 -0.62265046 0.64768045 -1.06857875 -H 13.23537419 17.55410064 18.81621877 0.27082852 -0.00758617 -0.05851462 -H 14.90105583 17.10556610 20.26343996 0.42244448 0.18934393 0.10458381 -H 16.34913656 18.25221561 20.30563391 -0.02308892 0.63246005 1.38465417 -H 15.21147553 16.86452030 13.90337992 0.41150444 1.00645638 0.73314078 -C 16.01357575 19.54729306 18.41088713 1.86197307 2.16050671 -1.22042909 -C 15.22502775 17.46950737 16.04055510 1.41695361 0.47965248 -0.21764513 -C 14.32592061 13.10030024 13.53252273 -2.33251877 1.40900350 -2.14531119 -C 13.18598944 15.47958217 15.55614744 0.85100818 0.65481543 1.43737354 -C 16.08982524 15.98336255 17.98067011 -0.04663808 0.81297075 0.96140568 -C 14.35973874 14.66540103 13.51573675 0.61915159 -0.45246583 0.39832044 -C 16.76716391 16.47013912 19.28324470 -1.68355163 -2.20213617 1.33528665 -C 14.57210926 15.25677183 14.96370689 -0.42865890 -0.80391618 -0.86521134 -C 13.75625670 18.50950163 18.65144493 1.76916509 -1.47293218 -1.12453230 -C 15.77145008 17.54958657 19.75048845 1.49161099 -0.89779212 0.05337275 -C 15.48775184 16.46682364 14.90324020 0.38457135 -1.34332383 0.67772379 -C 15.34802337 18.26742482 18.49531669 -3.10244498 -1.03754233 -0.57626092 -N 16.63696640 20.55560913 18.32465752 -1.33679685 -1.91782109 0.35792604 -N 16.92053678 16.02244783 14.92776996 -0.84582708 -0.01931162 0.84381996 -N 15.57533661 17.24276275 17.39421692 0.39513006 -0.02879270 -0.80811897 -O 14.91628542 18.58328836 15.64195418 -0.95108584 1.29620591 0.58400234 -32 -Lattice="31.39057749 0.0 0.0 0.0 35.49405324 0.0 0.0 0.0 29.93289742" Properties=species:S:1:pos:R:3:forces:R:3 energy=-182.79056793 stress="-8.771752013821421e-05 4.984288184165719e-05 -7.565117879418254e-05 4.984288184165719e-05 7.067286997575942e-05 4.228597466749404e-06 -7.565117879418254e-05 4.228597466749404e-06 -7.782261230209558e-05" free_energy=-182.79056793 dataset=SPICE pbc="T T T" -H 16.55048359 12.50000000 15.44484496 -0.07075011 -0.15678007 0.08184950 -H 17.73283449 13.30617679 16.50359129 -0.53190454 -0.49951058 -0.84777024 -H 18.11339125 16.06512032 13.09492633 -0.29216984 0.31758120 0.58781823 -H 18.89057738 17.05896375 14.39276737 -0.27390069 -0.56600950 0.11454578 -H 15.72138719 17.30795098 12.50000011 -0.34980777 -0.91989311 -1.12902793 -H 16.94136503 18.59891442 12.79775581 -0.16332323 -0.52548050 0.05768763 -H 14.01568787 22.15505510 17.08942689 -0.22592669 -0.14228747 -0.90026748 -H 12.86894864 22.35870649 15.72217744 -0.83655639 0.93822162 -0.14036634 -H 14.46924216 21.77253853 14.04672631 0.14959145 0.39459078 -0.08152588 -H 15.26067333 22.99405324 15.15711049 0.02954699 0.19718440 -0.38015990 -H 12.50000011 20.27295524 17.01004514 -0.20121430 0.09936573 -0.01665839 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13.68123006 16.26124622 -0.17809849 -0.22752839 -0.47808218 -N 13.54299748 14.88267077 15.82476525 1.11393349 0.31138549 2.16965005 -O 14.67064772 25.20906295 13.98145984 -0.80172354 0.37415966 -1.18520062 -O 12.74926859 24.38716807 13.13237572 -0.92400132 -1.47777441 -0.49702023 -40 -Lattice="32.26228458 0.0 0.0 0.0 33.30788249 0.0 0.0 0.0 34.39991867" Properties=species:S:1:pos:R:3:forces:R:3 energy=-258.57491169 stress="-0.00017539286639926485 -5.09524910925476e-05 0.0002628781524659232 -5.09524910925476e-05 0.00022826010893692354 9.331630362035053e-05 0.0002628781524659232 9.331630362035053e-05 -0.00028740750802497294" free_energy=-258.57491169 dataset=SPICE pbc="T T T" -H 18.88625525 13.19602847 16.23401478 0.23087465 -0.38891594 -0.33878924 -H 19.01545215 12.49999997 18.48716060 0.31943360 -0.25705435 1.08681560 -H 12.49999990 20.40420464 14.78284595 -2.21587234 0.63290112 0.96787299 -H 13.70371219 20.80788252 12.76497665 0.62188871 -0.49161179 1.58262370 -H 13.12711645 18.53532433 16.43002276 0.09909249 -0.07705026 0.16407432 -H 15.79590231 19.73320968 12.49999993 0.44904642 -0.11298138 -0.45456900 -H 17.26268643 17.53247995 13.32419205 0.85659255 -0.13748445 -0.72462347 -H 18.35918921 16.86526710 20.25404810 -0.11930748 -0.52666750 0.30832743 -H 18.94881021 16.29675717 21.89991874 -0.17186036 -0.67330752 -1.46164497 -H 17.28123466 16.14597339 21.56555704 0.50507140 -0.25919591 -1.12566475 -H 19.69935419 15.44842173 15.06939796 1.51005068 -0.20441956 0.03769353 -H 18.76398152 15.63366784 13.64497404 -0.26909393 0.86428087 -1.12905240 -H 18.60809242 14.15919650 14.53142796 0.17188255 0.50285780 0.01320234 -H 13.42544160 16.50848872 17.38074364 -2.42023956 -0.15479561 -1.65108583 -H 14.37885470 17.72071378 18.22515466 -0.38956680 -1.38528686 0.16910393 -H 14.10380356 15.94586196 18.82925094 0.22149492 0.41816266 0.02724072 -H 15.82552909 13.73753336 18.72779079 0.04744153 0.37592786 0.52038595 -H 15.92495209 15.27895655 19.58010588 -0.16708925 0.68858242 1.32773470 -C 18.57949513 14.68002353 20.36627061 2.94625106 -0.41198629 -1.77783932 -C 18.37220188 13.72401636 17.00822416 -1.57876210 2.76255462 0.32892291 -C 18.46605513 13.40234382 18.29344262 -0.32145488 -0.58059877 0.70844279 -C 13.37668038 19.85600685 14.76731405 1.50593835 -0.89716804 -0.44607094 -C 14.13151944 20.18726807 13.63435100 -1.85586091 0.60763596 -0.74195986 -C 13.80022449 18.82110863 15.62714483 -1.38268007 1.59688953 0.06094789 -C 15.26661566 19.50552000 13.41249664 2.89748899 -0.87483789 -1.15287190 -C 17.56203075 14.96768873 16.74119858 0.60763827 0.37024467 -1.24271247 -C 15.02732339 18.22875325 15.42062492 0.66156611 -2.53729996 1.60345725 -C 15.75749858 17.05741228 16.05288304 -0.26506969 1.68685009 -1.49440280 -C 15.77842583 18.54328858 14.30361553 -0.76257016 0.53054245 -0.70956153 -C 16.92741580 16.82906843 15.26715484 -1.42967522 -0.51164011 1.61267210 -C 17.79645335 15.80831639 15.61888300 -0.73668673 -1.27741789 -1.20210443 -C 15.49908768 16.25367942 17.11225124 0.15957479 -0.75444878 3.23574626 -C 16.50372586 15.30663007 17.56872509 -1.30529241 1.74907442 -0.97463038 -C 18.27184424 16.04684913 21.00796738 -0.80184831 0.18170054 2.00582211 -C 18.74325300 15.26121178 14.63686130 0.53957031 -1.16915498 0.23434301 -C 14.26257142 16.60934266 17.96198117 2.97942011 0.83448702 1.26367422 -C 16.43770723 14.67446212 18.88323508 0.29886075 -3.06066801 -0.62184179 -N 16.83497629 17.66846104 14.20828716 0.94161504 1.20659853 -1.30550624 -N 17.77561159 14.15602093 19.31123026 0.21300864 0.85435386 0.72281541 -O 19.76228468 14.19511073 20.44429272 -2.59087174 0.88034744 0.57301217 -12 -Lattice="33.13057713 0.0 0.0 0.0 30.95912776 0.0 0.0 0.0 30.44889781" Properties=species:S:1:pos:R:3:forces:R:3 energy=-70.3626661 stress="-3.976424270139993e-05 -8.067257275010164e-05 -6.244309691028042e-05 -8.067257275010164e-05 -6.325548549659626e-05 -9.526816083721499e-05 -6.244309691028042e-05 -9.526816083721499e-05 -0.00010496830862256957" free_energy=-70.3626661 dataset=SPICE pbc="T T T" -H 12.97713972 18.45912761 14.32546925 0.09051342 0.03133986 0.20257645 -H 13.50559959 15.88878875 13.01651985 -0.32331690 0.17973613 -0.00182198 -H 12.50000010 17.25317825 12.49999998 0.23888864 -0.35158786 0.16442158 -H 18.53717778 13.95723948 16.09635857 -0.36825730 -0.62363950 -0.22321814 -H 20.63057703 14.57215928 17.94889783 -0.08192280 0.49763467 -0.01729780 -H 19.67224725 15.68392880 16.95634811 -0.00045873 -0.59643930 0.01865020 -C 13.41466974 17.43199787 14.28990920 0.58464303 0.94097785 2.12072132 -C 19.27852712 13.63599952 16.86764803 -1.95576598 0.36509033 -1.72176033 -N 13.03556980 16.77265854 13.22717994 -0.69424752 -1.10581206 -2.57739869 -N 19.88266717 14.73311919 17.26974796 1.98906681 1.39635854 1.51986369 -O 14.13291912 16.95587806 15.17009884 0.11531293 0.30566238 0.09161152 -O 19.45461713 12.50000015 17.24976800 0.40554440 -1.03932104 0.42365218 -49 -Lattice="33.32601552 0.0 0.0 0.0 33.38048122 0.0 0.0 0.0 33.22004017" Properties=species:S:1:pos:R:3:forces:R:3 energy=-280.86538375 stress="-0.00016078435838826093 -4.502232092488165e-05 -3.4818233692703255e-05 -4.502232092488165e-05 -0.00010613079593877445 3.100606971483278e-05 -3.4818233692703255e-05 3.100606971483278e-05 -0.000191378270047966" free_energy=-280.86538375 dataset=SPICE pbc="T T T" -H 14.83344417 14.61028013 20.72004033 -0.22606728 -0.15698322 -0.78060919 -H 18.15267532 18.84414687 17.13323904 0.13486512 0.10641398 0.32389028 -H 18.74476964 17.26910555 15.62710653 3.03868564 -0.65051628 -0.06388614 -H 20.00989951 15.33352633 15.21816186 0.08546615 0.38709120 1.11901630 -H 20.82601564 14.96490601 13.75112236 -1.17178909 -0.66103131 -0.05100495 -H 19.86987292 16.35784913 13.73192749 -0.14054640 -0.07778139 0.67807693 -H 12.69392330 17.77340818 17.99557016 0.51983376 -0.47184152 -0.59893795 -H 12.49999988 15.97470396 17.90543854 -0.72782563 -0.59125108 -0.74877269 -H 12.90844820 16.78431215 19.33409892 -0.06110460 -0.16722438 1.15183193 -H 17.36020467 19.67870730 19.31131363 -0.99196026 0.15002679 -0.67870762 -H 16.42426318 20.88048107 18.24677246 0.49173394 0.39410148 0.71862550 -H 15.74695458 20.30051557 19.81856172 0.05186113 -0.16032888 -0.36703220 -H 15.07871931 17.97457599 19.68027533 0.34293243 -1.03491802 -0.55849539 -H 16.47087362 17.29344994 18.66220235 -0.32367455 0.20003687 0.63536835 -H 17.28664549 12.52540270 18.36214533 0.01707542 0.09451535 -0.16079380 -H 16.26245271 12.80628209 19.69071373 -0.24483638 0.18820306 1.85357831 -H 15.53396768 12.50000015 18.14239509 -0.16170738 -0.37497464 0.02533707 -H 18.62143506 13.62135366 14.14570402 -0.22878922 0.09936501 -0.26356827 -H 18.48735650 14.64092641 12.68412357 -0.66144414 0.16842511 1.16551842 -H 16.26045382 17.03960406 12.49999984 -0.09771607 -0.35002648 -0.43033864 -H 18.03906893 17.35672464 12.86014926 0.66715221 -0.58591620 -0.78112120 -H 16.89495883 18.37487005 13.51422129 -0.52988950 -0.04027677 -0.78404839 -H 14.73639248 16.38796967 17.04368113 0.59736788 -0.23961683 -2.18043157 -H 14.26427248 14.51125226 18.54763175 -1.49307365 -1.14883338 -0.40588919 -H 14.58071066 19.46773498 17.96073895 -1.43771688 0.79274100 -0.41058072 -H 17.22171708 14.90489826 18.49947731 0.72466739 0.96055147 0.55326114 -H 16.37239957 14.65495356 14.10963437 -0.11215310 0.04119605 -0.07595857 -H 15.88469533 16.69070360 14.92204208 0.34686148 0.48810254 -0.15338726 -C 16.05718745 18.95200154 16.64734546 -1.00649038 2.69993752 -1.28689509 -C 16.26176787 14.39403670 16.66673633 -2.50476980 -1.54364946 1.02378087 -C 17.38171928 18.45618156 16.47826941 1.05167485 -1.28941498 -1.74802249 -C 17.77651725 17.56951587 15.53475083 -2.47681611 -0.77537979 0.52837336 -C 19.83884107 15.33012920 14.16495935 1.53646907 1.50850174 -0.99934130 -C 13.09818520 16.77581314 18.27833515 0.34002289 0.56483250 0.51977340 -C 16.34217088 20.01438843 18.92814007 0.55475613 0.13745057 -0.45559048 -C 15.42018999 17.67803180 18.64397684 1.15700750 -0.41956217 0.98643635 -C 16.34610368 13.00971443 18.66489816 -0.00141085 -0.47792381 -1.65151686 -C 18.53729520 14.68106611 13.82347993 -0.38709121 -1.48068586 -0.73404573 -C 17.02584709 17.31347088 13.21073363 -0.17711772 1.97793096 1.09124786 -C 14.60237757 16.48678491 18.06938808 -0.95642745 2.81572659 2.14712630 -C 15.01866183 15.21819811 18.73872471 1.43883323 -1.93674152 0.58691419 -C 15.55133886 19.05509215 17.99481042 -0.25756889 -1.30225551 2.31329010 -C 16.29677485 14.45720191 18.20877737 0.43598183 0.49116148 -1.11068839 -C 17.22411155 15.18715025 14.54647125 1.68196905 -0.79818348 -0.00664530 -C 16.95013938 16.67843360 14.58157918 -1.14701018 0.44829323 0.85151776 -O 15.41660278 19.53440715 15.74107286 0.37143531 -1.00677719 -0.26042043 -O 15.20287471 13.90728886 16.23007152 0.83094209 0.77268215 -1.03716427 -O 15.19618818 15.30758670 20.14941538 0.23910850 1.35934833 0.91678812 -O 17.33753298 14.72075784 15.97142561 0.86829374 0.89545916 -0.40585846 -13 -Lattice="29.49247833 0.0 0.0 0.0 28.53029861 0.0 0.0 0.0 30.31858801" Properties=species:S:1:pos:R:3:forces:R:3 energy=-64.6015497 stress="-1.419743597846413e-05 -3.718799739460036e-05 2.266411800583428e-05 -3.718799739460036e-05 -5.0348506495945e-05 5.5296962176219025e-06 2.266411800583428e-05 5.5296962176219025e-06 0.00013693837942189502" free_energy=-64.6015497 dataset=SPICE pbc="T T T" -H 13.26216969 15.15214887 12.50000002 -0.30740556 0.28440013 0.39660165 -H 12.50000000 15.09208888 13.85651944 0.17764431 0.29224593 -0.40703174 -H 14.30482937 12.49999999 15.26318914 0.12849491 0.39565627 0.18663294 -H 14.83203898 15.68368859 15.10140915 -0.06825708 -0.41939424 0.33823869 -H 15.98583870 12.51490022 16.81277823 -0.11829011 -0.25057389 -0.08830746 -H 16.53269826 13.38904974 15.35234883 -0.01475671 0.04703047 0.08832703 -H 15.22982881 14.74036907 17.81858799 0.15416752 -0.19459691 -0.17583408 -H 16.99247833 14.56576935 17.57640796 -0.12620538 0.35063321 -0.56419969 -C 15.78589887 13.39332957 16.16948874 1.41740632 -0.61332981 1.22990419 -C 16.01966864 14.62548926 17.05150831 -1.15777411 -0.10520253 -1.07031091 -S 15.89378855 16.03029862 15.85973889 0.86849612 1.10633984 0.46778322 -O 12.73163982 15.70208892 13.11996997 0.17655284 -0.59127607 0.06199143 -O 14.47889929 13.37378974 15.67133888 -1.13007305 -0.30193241 -0.46379524 -18 -Lattice="29.52363026 0.0 0.0 0.0 29.73998399 0.0 0.0 0.0 32.55884194" Properties=species:S:1:pos:R:3:forces:R:3 energy=-120.95955757 stress="3.9775702112155055e-05 -5.924702605671675e-06 -5.498775157261364e-05 -5.924702605671675e-06 -0.00016058997282804443 -4.7946561572994844e-05 -5.498775157261364e-05 -4.7946561572994844e-05 9.85154619976839e-05" free_energy=-120.95955757 dataset=SPICE pbc="T T T" -H 12.50000007 15.03977489 20.05884190 0.23297739 0.04957755 -0.58072884 -H 14.82482653 17.23998411 16.36416154 0.27882053 0.15743880 -0.42047368 -H 13.09116914 12.49999988 17.49831103 0.52669757 -0.15995440 -0.51150399 -H 17.02363019 13.84882117 13.43919012 -0.07960241 -0.07716645 0.07781101 -H 16.31377258 15.16310214 12.50000004 -0.11321925 0.09478678 0.25590104 -H 15.52132705 13.57660009 12.55438763 -0.12912940 -0.09558093 0.14305114 -C 14.51543483 13.70135665 15.13222678 0.42053547 -0.92625610 0.00758091 -C 12.97779456 14.42624586 18.25410529 -1.18289385 0.10523433 4.18664596 -C 14.12295329 15.39205065 16.76148523 -0.52608398 0.63783691 1.09568364 -C 15.31680919 14.73636668 14.36839211 -0.72069688 1.14045464 1.27836673 -C 16.06583373 14.31417251 13.15378484 0.14063874 0.00935675 -0.38681285 -N 12.50570020 14.22403389 19.44106262 -0.69526161 -1.69482511 -0.39174731 -N 13.54253024 15.58462032 17.92350672 1.50562190 2.96212467 -1.87588442 -N 15.39870302 15.99365365 14.77355695 -0.11668206 -0.40125349 0.66209655 -N 14.81809189 16.29401351 15.99864622 -0.21875585 -1.12424314 -0.52605475 -N 13.07178747 13.48440822 17.24800094 0.20666161 0.29577299 -1.09620987 -N 13.95207495 14.10956618 16.33855466 0.65120799 -0.25590311 -1.40752396 -O 14.44851243 12.53106270 14.78147591 -0.18083591 -0.71740069 -0.51019731 -10 -Lattice="27.76731891 0.0 0.0 0.0 30.15764799 0.0 0.0 0.0 27.95122891" Properties=species:S:1:pos:R:3:forces:R:3 energy=-49.83202565 stress="3.977539003669876e-06 4.831723231696279e-05 4.090223833579485e-05 4.831723231696279e-05 -1.9849821540973518e-05 -4.533457114343133e-05 4.090223833579485e-05 -4.533457114343133e-05 1.6093419205633686e-06" free_energy=-49.83202565 dataset=SPICE pbc="T T T" -H 13.37802963 17.65764790 14.22325927 0.09255012 0.12363850 0.29430648 -H 13.61969943 16.59798837 15.45122887 -0.10012566 0.42934955 0.04397657 -H 15.02486905 15.30418878 14.38137937 0.10694259 -0.10483137 -0.38236770 -H 15.26731884 16.52798855 13.09574974 0.03569912 -0.30908661 -0.12656702 -H 13.75216954 15.57366878 13.14973977 -0.15850493 0.01330421 0.07547744 -H 12.50000007 12.50000009 12.50000004 0.30822828 0.25428701 0.40169165 -H 13.85826957 13.17329009 12.85558999 -0.51656670 -0.13849610 0.18378638 -C 14.52140924 16.06870868 13.76603949 1.07570800 -0.40142824 -0.40182598 -N 14.09598948 17.09048809 14.68751912 -1.03068762 0.28627661 0.50096529 -O 12.97342980 12.96018981 13.22962970 0.18675680 -0.15301355 -0.58944310 -40 -Lattice="35.01464102 0.0 0.0 0.0 31.42733181 0.0 0.0 0.0 36.00341265" Properties=species:S:1:pos:R:3:forces:R:3 energy=-252.38020794 stress="0.0001602733285870701 6.322561363391978e-06 -3.0991296062731814e-05 6.322561363391978e-06 -1.2795717858973268e-06 4.358223000728485e-05 -3.0991296062731814e-05 4.358223000728485e-05 -1.7912644353573133e-05" free_energy=-252.38020794 dataset=SPICE pbc="T T T" -H 17.74434862 18.92733183 13.37944060 -0.25175644 -0.31551411 -0.09207784 -H 19.46250865 12.49999998 22.02908659 -0.10960255 -0.85243258 -0.07836173 -H 15.35515050 18.70858849 12.50000000 0.07820511 0.10008343 -0.20792381 -H 21.16697411 13.53962994 23.50341265 0.16631868 -0.22230092 0.06908504 -H 18.26061709 18.22866202 15.66719608 -0.46242729 -0.10395846 0.12395999 -H 18.72573793 13.67779864 19.98301265 -0.05756018 0.22885740 -0.07450916 -H 21.06049108 17.16944528 21.15931254 -0.21381208 -0.75251391 0.12321852 -H 13.55139298 18.00982659 13.93610916 0.76044075 -0.08288861 0.69518125 -H 15.67961087 17.22611348 18.08166522 -0.04194494 -0.24020124 0.23712238 -H 17.29107884 15.11732286 21.82907107 0.71512813 -1.94044464 0.54974234 -H 16.19792000 16.37414208 22.29014481 -0.17481843 0.06513930 -0.68735255 -H 17.88120510 16.76229571 21.91643695 0.51803872 0.00345367 0.36515229 -H 21.34871760 16.70155800 18.90057293 0.65812763 -0.04555525 0.84128194 -H 20.17546662 17.81646208 18.20397278 -0.17662037 0.34521373 -0.09981267 -H 20.39125975 16.16337185 17.60600002 -0.17793908 -0.02120402 -0.54636029 -C 16.81423895 16.24167902 20.12584791 -0.46348654 -0.50551755 1.21720229 -C 17.91865711 16.48663464 19.11362780 0.89804560 0.68140135 -0.58753887 -C 16.93061046 18.50410844 13.98408443 0.16529483 0.15960041 0.60507907 -C 19.89135152 13.43653227 21.74721587 0.60104573 1.24613544 0.84392825 -C 15.61067300 18.43752618 13.51814518 0.17497212 0.16314632 -0.01947351 -C 20.82491888 14.03868969 22.60426595 -0.02495904 0.23669217 0.24809701 -C 17.22209720 18.15461262 15.31405013 0.37632136 0.48857134 -1.31820339 -C 19.42354086 14.16102938 20.67052373 -0.30411341 0.07272417 -0.73229799 -C 20.75076382 16.11138193 21.31277349 0.42374652 -0.02123202 0.31096387 -C 14.58289524 18.04618582 14.37148511 -0.49299594 -0.17417765 -0.29448409 -C 21.26024716 15.35514699 22.37246770 0.08540234 -0.17970911 -0.45951913 -C 16.18411512 17.76246678 16.15494116 1.10378643 -0.18984176 1.18879516 -C 19.83731132 15.49052871 20.44771265 -0.51949482 -0.23788174 0.52045187 -C 14.86401554 17.68115421 15.70170752 -1.04865966 0.62115921 -1.02454290 -C 17.05435746 16.11470129 21.64572945 -0.04064023 2.07309369 -0.97142546 -C 13.75736906 17.10600764 16.54298486 0.17233820 0.66556534 -0.66027192 -C 20.36342766 16.78924214 18.49976277 -1.15943311 -0.20277655 -0.67298147 -N 17.71559565 17.07956531 17.93951763 -0.78102199 -0.15380258 -0.45323448 -N 16.46590210 17.47195912 17.48591279 0.80239429 -0.93642516 1.40182733 -N 19.33045829 16.27114654 19.40873949 -1.11927679 0.73211802 -0.51115027 -Cl 22.51464107 16.04919321 23.34984802 -0.09372423 -0.01724890 0.20859805 -O 15.63989727 16.10533468 19.76370938 0.14804835 0.38803499 -0.84856402 -F 12.49999995 17.25810650 16.01045730 0.39586001 -0.01192650 0.12138253 -F 13.70223220 17.68006400 17.80234139 -0.12560740 -0.57155877 -0.15235719 -F 13.99711605 15.77036175 16.62082640 -0.40362030 -0.49187796 0.82137355 -38 -Lattice="34.73919268 0.0 0.0 0.0 33.65232272 0.0 0.0 0.0 32.41616249" Properties=species:S:1:pos:R:3:forces:R:3 energy=-253.92177454 stress="2.247234763794152e-05 -0.0002036568227022777 -2.026013210939996e-05 -0.0002036568227022777 -0.00010127629993688147 -3.937223223773058e-05 -2.026013210939996e-05 -3.937223223773058e-05 -2.472637503611737e-05" free_energy=-253.92177454 dataset=SPICE pbc="T T T" -H 17.20298370 15.08392912 17.19488628 -1.18557487 -2.20134999 0.56174071 -H 22.23919255 13.58910540 19.89821368 -0.84603177 0.33568717 -0.97493486 -H 18.76276094 20.33918016 14.09224039 -0.05111026 -0.44346987 -0.47046271 -H 20.48914701 21.15232258 15.39823247 0.76180169 0.84412740 0.24136707 -H 21.07196332 12.50000014 17.75580713 -0.04206242 0.19310290 0.13025068 -H 13.78703858 12.80592600 15.50403947 0.25914771 -1.00643862 0.69362574 -H 13.64168251 15.64360360 12.49999998 0.58583458 0.11455166 1.18808045 -H 15.29286864 14.11071640 16.94110858 -0.42505344 1.04392551 -0.70804674 -H 14.81392495 17.32559851 13.92247533 -0.13273059 -0.73311794 0.69309451 -H 21.99200339 16.06908337 19.91616251 0.94298626 0.71560499 1.54523170 -H 18.17985848 17.95538827 14.59081070 -2.04500661 -1.68996109 -1.67780042 -C 16.09137365 16.81140818 16.33603627 -0.93831470 -0.28302114 1.21991083 -C 20.38754668 17.79393957 18.58177063 1.63950892 1.15816288 1.46254067 -C 17.19011178 16.09872838 16.98745364 2.97932716 0.99446565 -0.87609949 -C 18.51722780 16.45540026 16.98344765 0.56008494 1.92011061 -0.11700356 -C 21.53974948 14.12272725 19.19145835 -0.98988010 0.47629895 -1.34370058 -C 19.11851980 19.72736949 14.91290190 -0.00345147 -0.40833111 0.98418052 -C 20.07970081 20.22753724 15.73273712 0.33740076 1.35364360 -0.00179122 -C 20.86500666 13.53838765 18.04950275 0.33457324 -0.31167034 0.18667877 -C 14.19586226 13.72317390 15.14941768 0.48834506 0.13839743 3.08602031 -C 14.03495275 15.36727058 13.52792071 -0.87469340 1.93982794 -1.90680107 -C 14.89433715 14.61404982 16.01295929 0.47904368 -0.94250792 -0.63434336 -C 14.63500838 16.31546953 14.38290704 -0.20262721 1.13032347 -3.35978365 -C 21.35385484 15.50622236 19.30837664 0.21073218 0.53875353 -1.22306028 -C 18.65568225 18.49424205 15.31393424 0.31374371 -1.01881713 1.76392688 -C 20.46898369 19.64937317 16.92955027 1.40425868 2.23303737 0.10011553 -C 19.97271313 14.27498853 17.23744579 -0.57216820 1.29394531 1.08189435 -C 13.75993611 14.09830273 13.94352541 -0.95732963 0.45456294 -1.40818839 -C 15.16861906 15.96440345 15.57514919 0.25349397 -3.11357439 1.64208907 -C 19.91395943 18.50630237 17.41183242 -1.34937025 -1.81441710 -1.11285857 -C 20.57371019 16.34798205 18.44803353 -1.82254509 -3.01338539 0.46806492 -C 18.99117322 17.84174639 16.54123706 0.11202915 0.34724127 -0.54889945 -C 19.64819349 15.64777076 17.60974412 0.09020043 -0.23662122 -1.52864155 -Br 12.50000013 13.02970183 12.98881270 0.28288392 -0.11735391 -0.14537391 -Cl 21.74188190 20.56004069 17.74634745 -0.28311874 -0.41730046 -0.00995692 -Cl 19.18302006 13.64472764 15.77504767 0.62284808 -0.15024772 0.96955822 -O 15.82160610 17.98515610 16.53246298 0.25952657 1.36100700 -0.14100718 -O 20.81819734 18.44943701 19.54703966 -0.19670192 -0.68519226 0.17038297 -41 -Lattice="35.01480503 0.0 0.0 0.0 30.70009913 0.0 0.0 0.0 31.90672158" Properties=species:S:1:pos:R:3:forces:R:3 energy=-241.58048057 stress="-0.00019089510234351315 3.795287561344997e-05 -0.00010104297360122858 3.795287561344997e-05 -4.863651671629735e-05 5.652374327792963e-05 -0.00010104297360122858 5.652374327792963e-05 -0.000227987829342816" free_energy=-241.58048057 dataset=SPICE pbc="T T T" -H 21.65509385 16.32013340 14.16733451 0.52542039 -0.03827676 0.44971801 -H 21.49253272 17.50571167 19.40672162 -0.49654128 -0.35087928 -1.67446899 -H 22.51480500 15.22165960 18.98557077 0.79516374 0.75867440 0.86594336 -H 19.81968185 18.20009910 17.67583399 -0.26247802 0.34165472 -0.92844512 -H 22.31921440 13.91134867 17.18647486 -0.65804281 0.57919331 -0.10447603 -H 18.87705984 17.95652513 12.49999996 -0.99568571 -0.23211844 -0.31851567 -H 19.73188678 12.50000003 15.54904456 0.12640616 -0.31460435 0.06858437 -H 18.64086782 13.65408307 14.99853300 -0.51345249 0.64045602 -0.53870216 -H 19.09168308 13.60393046 16.66043767 0.18752394 1.00751558 1.55257126 -H 12.62150210 15.68260102 15.23612832 0.46453512 1.46433890 -0.17956884 -H 12.50000003 17.52897467 14.87967632 -0.05795556 -0.32887158 1.07858515 -H 14.65959205 16.37644537 18.25912140 0.03582093 0.42100674 0.58578016 -H 14.10251315 15.07669588 17.27435362 -0.70220743 -2.04121559 0.10825519 -H 14.74690357 17.73188943 14.58048093 0.78468597 2.55940369 -0.18330202 -H 14.06601722 16.49549697 13.52720431 0.26998169 0.20031650 -0.14415345 -H 16.31928365 15.28803629 16.88619496 0.82047941 -1.25220814 -0.05894770 -H 16.36955476 16.96477531 16.56624807 -0.32890876 0.20998382 0.02028325 -H 17.07547284 18.05160487 14.54621662 -0.55492103 -0.78451377 -0.46190098 -H 16.58127003 17.66455429 12.77886247 -0.13648313 0.06128117 0.95313020 -H 17.49831967 15.35211169 14.57166829 -1.00111561 0.20661451 -0.67677620 -H 16.26495958 15.31860683 13.20502396 0.29254529 -0.48444158 -1.30190732 -C 19.52470803 16.99270657 13.99857922 2.21149437 -0.34814498 0.36031451 -C 21.33413589 16.99360762 18.38987036 1.12684230 -0.92325767 1.25360281 -C 22.02479977 15.78016594 18.20375144 -0.19828473 -0.60417210 1.31049257 -C 20.45434235 17.36637405 17.39033296 0.12117431 -0.07487873 0.53507399 -C 21.76622209 14.88227246 17.18962150 1.07864022 -0.36926948 -0.07379229 -C 20.30229931 16.55447094 16.23217161 -0.08871102 -0.97058559 -0.50292364 -C 20.90963320 15.23455518 16.18891216 0.10969743 1.21568916 -0.37639492 -C 19.47587708 13.56006187 15.67614849 0.27943262 -2.45515842 -2.21440109 -C 13.13510521 16.73252599 15.34340797 -0.85714400 -2.53898415 0.63205764 -C 14.44035735 16.06881686 17.25033935 1.00997101 0.88781131 -1.63740089 -C 14.37453197 16.76602410 14.55306157 0.90595291 -2.58343796 -1.20310491 -C 15.75095380 16.05373452 16.41262710 -0.69157041 1.33429920 -0.72394237 -C 17.10249831 17.30111639 13.70395766 1.24240843 1.04704707 -1.34363260 -C 16.62854807 15.86013662 14.04570513 0.47634787 0.90441653 2.33318664 -S 20.99599652 16.75233799 13.10097454 1.06434848 -0.07911707 -1.39050450 -N 19.45390984 16.94931996 15.23999063 -1.47614021 0.04890485 3.08736274 -N 18.52550909 17.32070735 13.22161354 -2.39686534 0.36238354 -1.75736890 -N 15.46877649 15.83204174 14.95482526 -0.77201165 -0.13422165 1.64860351 -O 20.64240056 14.26706673 15.22323864 -1.01180464 0.91896193 0.83359053 -O 13.40181928 16.87824616 16.74128292 -0.72854876 1.73840433 0.11749468 -38 -Lattice="31.21860945 0.0 0.0 0.0 36.52585595 0.0 0.0 0.0 32.97137503" Properties=species:S:1:pos:R:3:forces:R:3 energy=-226.24368217 stress="-0.00038504370990756633 -2.966167361515403e-05 -0.00022812328881537504 -2.966167361515403e-05 0.0001676663899051697 -3.056564386487395e-05 -0.00022812328881537504 -3.056564386487395e-05 -0.00014056814153707068" free_energy=-226.24368217 dataset=SPICE pbc="T T T" -H 14.49426684 21.39146323 12.49999988 -0.70179645 0.30803986 -1.08341635 -H 16.64934208 21.67596605 13.39462572 -0.38449778 0.01399594 0.39330929 -H 12.49999990 20.82988843 14.04439459 -0.81896873 0.18535194 -0.44241024 -H 17.10114186 21.04280787 15.67918658 2.44538156 -0.14026452 0.97514860 -H 12.88323175 20.40458793 16.37318523 -0.58132839 -0.27107646 0.45333612 -H 15.59063194 12.50000005 18.61906638 -0.50209441 0.46425408 -0.20118658 -H 14.58174076 13.63596038 17.67824500 0.36551009 -0.64050036 0.28439022 -H 17.26196109 24.02585590 19.26725822 -0.37026869 0.85407746 -0.26047090 -H 17.34797617 22.65875885 20.47137515 -0.08325335 0.57207626 -1.06760183 -H 18.71860955 22.91472877 19.38381566 -1.08495801 0.79120414 0.01913871 -H 17.77893440 16.78267383 17.78121098 0.39553334 -0.55613585 -0.33057936 -H 16.92699821 16.78200614 19.31191432 -0.12562806 0.20793860 0.06351874 -H 14.05728623 17.00015133 18.53643450 -0.31248509 0.00906246 -1.02849846 -H 15.13621948 17.69969234 19.50644543 0.55241876 0.17993731 1.05547293 -H 17.28688135 22.22824174 17.38298865 0.25742495 0.36900514 -0.62142977 -H 17.76415114 21.09371724 18.60447193 0.33226283 -0.94616558 -0.01200369 -H 15.63594981 21.20984170 19.66231233 -0.57901600 0.53720086 -0.21779048 -H 15.00648555 22.39214677 18.32548002 0.19445974 -0.67916753 0.44622207 -H 15.71479646 17.57059608 16.64029623 -0.23751487 -0.09582427 -1.65059604 -C 16.25709368 14.38407968 18.58549954 -3.36993396 -0.46303378 -0.51553928 -C 14.55399179 21.28804941 13.55290217 -1.10130597 0.51548552 0.96865769 -C 15.80696004 21.44914158 14.08299253 2.11849089 -1.38558960 0.46202446 -C 13.48033885 21.02907196 14.41609640 1.09095446 -1.18938597 0.05917192 -C 16.12769473 20.97928977 15.36975220 -4.73726029 0.83806445 0.73023397 -C 13.71919587 20.64886446 15.75383773 0.90897625 1.11705356 -0.07794688 -C 15.00358035 20.67479709 16.32968708 1.75432815 -0.07216168 -2.70734256 -C 17.57857679 23.01768091 19.40995471 1.89459770 -2.57129176 0.90000603 -C 16.78632435 16.75152422 18.22549531 1.45189316 -0.89814276 0.21622417 -C 14.75259022 17.84676917 18.51597181 -1.98450406 -0.47254608 1.79954353 -C 15.34135883 20.28481637 17.76000313 -1.26190558 -0.88852717 -0.46591648 -C 17.11085116 21.91584888 18.39882451 0.68833183 2.10674628 0.93052944 -C 15.69355126 21.55298495 18.60710700 -0.12519469 -1.59863327 0.06038540 -C 15.93693529 17.82724209 17.63978093 -1.49820051 2.35581747 0.88418850 -S 13.90585693 19.41936397 18.60585936 -0.46201916 0.33634783 -0.50899287 -N 15.26030752 13.45282011 18.43083939 -1.12183740 -0.07345473 -1.82906832 -O 17.00461735 14.17138670 19.45981830 4.94668726 0.15930638 3.36409401 -O 16.04360303 15.50926525 17.90342466 0.24984727 1.66506499 -1.40049823 -O 16.36557367 19.26339601 17.72744027 1.79687320 -0.64412914 0.35569251 -24 -Lattice="30.22154041 0.0 0.0 0.0 31.90417077 0.0 0.0 0.0 31.60089157" Properties=species:S:1:pos:R:3:forces:R:3 energy=-133.40996457 stress="-0.00017812099258913367 -5.4922253175846614e-05 6.296348897516006e-05 -5.4922253175846614e-05 -1.795511782317477e-05 2.67852429269451e-05 6.296348897516006e-05 2.67852429269451e-05 -0.0001886568347558801" free_energy=-133.40996457 dataset=SPICE pbc="T T T" -Si 14.91074743 14.93334565 14.93147941 0.39843210 -0.48083357 -2.68179216 -H 17.72154048 16.58091340 17.61056887 -0.25520382 1.14838906 0.93924600 -H 17.27573679 17.75906105 19.10089157 0.76522792 0.38412567 0.34920915 -H 15.69510641 19.40290494 18.83336569 -0.27920042 -0.56907113 -0.26581094 -H 14.46149033 18.13374267 18.85614298 -0.76958264 -0.02853545 0.14344832 -H 14.54402294 19.40417090 17.51930423 -0.15302565 -0.66821499 0.19486969 -H 12.76846180 15.22483141 13.59150365 0.12413544 -0.08458682 -0.26283318 -H 13.22989970 16.50007876 14.83149293 -0.37301225 -0.23704478 -0.74529302 -H 12.49999993 15.07309709 15.32876740 -1.84088359 -1.07480601 1.43770753 -H 15.53941652 12.66210751 14.07666297 -0.37273514 -0.10014272 -1.79895226 -H 14.63814007 12.49999987 15.50336201 -0.22203406 0.03591292 0.15042380 -H 16.35533404 12.78309611 15.46721723 -0.87725847 1.15813810 0.10257704 -H 15.24894702 15.69365905 12.50000000 -0.55368062 0.31460581 -0.21181874 -H 16.51395602 16.27900136 13.56646436 0.43046198 0.56674974 0.07610019 -H 16.34793762 14.59675761 13.16840057 0.96058017 -0.66780107 -0.44721057 -C 15.42746324 17.05908131 16.19927084 2.76453083 0.39664824 3.38820783 -C 17.13779601 17.43676160 18.08614838 0.88949185 -2.56944323 -1.28582134 -C 16.00560584 17.75754209 17.48680556 -1.29104871 -0.44449171 -0.90687164 -C 15.09341488 18.70644359 18.18938186 0.45275061 1.71290107 -0.11703949 -C 13.13972255 15.41902508 14.59167882 1.35950766 1.07450181 0.63862243 -C 15.37182448 13.14745258 15.00281274 0.83539397 -1.67160062 2.30210095 -C 15.80319012 15.48673370 13.40673229 0.05127577 -0.06668331 -0.36965521 -O 14.75781314 17.69625864 15.43687626 -0.88183138 0.31537093 -1.27071163 -O 15.78978052 15.71402540 16.13786336 -1.16229157 1.55591209 0.64129725 -27 -Lattice="34.3648956 0.0 0.0 0.0 29.88833926 0.0 0.0 0.0 32.23829949" Properties=species:S:1:pos:R:3:forces:R:3 energy=-164.74431209 stress="-0.00026823723079007997 -7.962408035657188e-05 -9.818921207416485e-05 -7.962408035657188e-05 4.568513798650482e-05 2.6243117927289132e-05 -9.818921207416485e-05 2.6243117927289132e-05 5.458641005280109e-05" free_energy=-164.74431209 dataset=SPICE pbc="T T T" -H 12.49999984 14.16470506 13.55816793 -2.03527505 -0.04211404 -0.08410531 -H 16.57704040 12.52639756 12.51646529 0.94247169 -0.75070525 -0.22639389 -H 14.23522775 15.45816837 14.72305761 0.26284906 0.70710361 0.32553304 -H 15.92015371 14.72093213 18.87873948 -0.47369919 -0.22695437 0.13922075 -H 15.26442510 14.15502512 16.43961230 -3.36509569 -0.88392277 -0.96662177 -H 21.86489576 15.76202099 19.35776901 0.57138665 0.00302828 0.10074834 -H 21.37971292 17.38833938 19.42881255 -0.33028179 -1.78080184 0.00401697 -H 17.44698842 15.40674100 13.85126694 0.92498908 0.38315975 0.03564553 -H 17.96877297 13.64406214 14.00699888 -0.61292852 0.88875418 0.25093811 -H 18.41417398 16.75545021 19.11480217 -1.88378803 4.09792389 1.60475838 -H 18.76368627 15.21490448 19.73829958 -0.30531711 -0.40725054 0.52776298 -H 20.08145012 16.92422877 17.68446361 0.05022987 -0.18571117 -0.42239577 -H 20.45107447 15.15939556 17.80640724 -0.13219090 0.76654960 0.26031603 -C 17.17725733 14.64911762 15.80975201 -1.45792143 -0.73035533 0.60374651 -C 13.49981211 13.92972951 13.41601024 4.48139934 -0.44832441 0.25483580 -C 15.75174304 12.99796472 12.98067553 -0.14165868 0.76301660 0.04014033 -C 14.54683935 14.67209309 14.06540082 -0.88451499 -2.47248924 -1.94996165 -C 16.49486569 14.80603559 17.97699749 0.43555254 -0.78334664 -0.80031480 -C 15.87060193 14.13296125 13.76690801 -1.61338683 -1.50550934 -0.14631540 -C 17.76489051 15.26494324 17.81069106 0.65449944 0.92198030 0.36098199 -C 17.22206503 14.44347270 14.30126492 -0.55882155 0.11046826 0.86036446 -C 18.67879329 15.83534426 18.85813211 1.82394022 -3.26107229 -1.51395771 -C 20.11589233 16.07312692 18.37636715 0.34843249 -0.74465792 -1.12606330 -S 14.21421087 12.49999988 12.49999991 -1.63870498 2.25398525 1.13910784 -N 18.10809891 15.22235953 16.47812095 2.46458564 0.74112899 0.60005020 -N 16.15769520 14.28608429 16.73294472 2.59065531 0.96426638 -0.33358512 -N 21.06936973 16.37031027 19.44340619 -0.11740659 1.62185007 0.46154745 -44 -Lattice="37.42583927 0.0 0.0 0.0 32.70890309 0.0 0.0 0.0 33.92013324" Properties=species:S:1:pos:R:3:forces:R:3 energy=-258.00866488 stress="-0.0001327637710090845 5.88586793589043e-07 3.133414215901658e-05 5.88586793589043e-07 -0.00010081070208061796 -2.0234598095565973e-05 3.133414215901658e-05 -2.0234598095565973e-05 -4.5007172782233126e-05" free_energy=-258.00866488 dataset=SPICE pbc="T T T" -H 12.65505764 13.99388206 17.60156316 -0.50504468 -0.02750345 0.24874885 -H 17.73718721 14.40998347 12.49999988 0.41037621 0.14323434 -0.22359751 -H 15.61935141 12.50000006 13.92681026 -0.13817254 0.23243306 0.02372896 -H 21.96064302 16.68684858 18.64070475 0.22546414 -0.06482761 -0.31417242 -H 21.65525828 20.20890303 17.63176327 -0.07980634 0.30195443 0.12638251 -H 19.31207663 13.44002286 16.29453766 -0.08353500 -0.13822172 0.17448686 -H 18.79394620 14.66846983 15.11814979 -0.12059211 -0.05014811 -0.30108897 -H 20.35900460 14.83065234 15.95480446 0.29090942 -0.02907990 -0.10452636 -H 24.08771440 20.17794700 18.10851482 0.11211591 0.35810791 0.17878309 -H 23.91018006 20.15545766 16.33435040 0.10000287 0.33801555 -0.22763020 -H 24.92583912 18.94084002 17.14830131 0.07034399 -0.07407169 -0.04554620 -H 22.24278145 15.39556421 20.55933230 0.17119430 -0.00471165 -0.12451091 -H 20.48056523 15.16841593 20.44430709 -0.20215207 -0.22852403 0.12048214 -H 21.14110172 16.49700741 21.42013336 -0.08139057 0.05029042 0.21374031 -H 18.06184813 17.04929168 15.71078506 -0.23022354 -0.01921234 -0.28599043 -H 17.85731442 17.73346250 17.31560796 -0.31667341 -0.13699481 0.30244641 -H 15.05723327 15.91180458 15.37011736 -0.05370895 0.26572662 0.04329687 -H 15.65338534 14.33972867 15.91316546 0.30637537 -0.02294805 0.02222627 -H 13.91276907 14.72176964 13.41371296 -0.03013933 -0.09591591 -0.06770954 -H 19.79695533 18.53171314 15.75783330 0.06270180 0.26513973 -0.23180889 -H 20.61501606 17.05990964 16.26381688 0.33448170 -0.09116451 -0.11905434 -H 19.62831562 19.34052646 17.99329660 -0.02479524 0.22678393 0.26700278 -C 22.83143714 18.62066500 17.35461543 0.92933466 0.53165534 -0.23972718 -C 13.53514609 14.61386199 16.09174547 -0.03035199 0.58274016 -1.08330853 -C 16.04108373 14.79840627 13.15208527 -1.03739853 0.95522279 0.30997750 -C 20.28081604 17.68904283 19.11198328 0.23861437 0.23404443 0.29021456 -C 19.32427446 14.50378541 16.05542108 -0.02318032 0.50595469 0.12317008 -C 24.02096841 19.54289023 17.22707811 -0.15293655 -0.02327845 0.03756107 -C 21.28112713 15.90735159 20.51212463 -0.35546442 0.46700500 -0.31022511 -C 18.50933280 17.10877217 16.70352899 0.44632431 0.03722572 -0.25289989 -C 14.85046112 14.83854042 15.36509209 0.27209021 -0.31923593 0.70040693 -C 14.79721276 14.32062798 13.92198038 1.07486917 -1.26110487 0.20663824 -C 19.87528087 17.80019978 16.56338694 -0.15104979 -0.40622907 0.29724995 -C 20.35243225 18.54197523 17.82919304 0.26659260 -0.31812645 -0.69849067 -S 18.51349642 15.42507974 17.38990967 -0.21412729 -0.11366269 0.35349310 -N 21.23562630 16.78236250 19.34422663 0.92577371 -0.51129600 -0.12839542 -N 21.65030347 19.20343920 17.57530762 -1.06045195 0.42755343 0.41749538 -O 22.98788201 17.41117513 17.25147584 0.02217104 -1.79481298 -0.05703467 -O 12.50000015 14.97292103 15.55862070 -0.67652367 -0.07801334 0.15771676 -O 16.06772457 15.93629504 12.71699139 0.40056488 0.14609000 -0.27432794 -O 19.36910426 17.89600906 19.90803148 -1.08646881 0.25713821 0.54226095 -O 13.58039019 14.05378057 17.31878560 0.81622671 -0.08562284 -0.13136455 -O 17.08171892 13.93615052 13.03735823 -0.48719029 -0.46503993 0.27380007 -O 14.71963760 12.88085337 13.94593986 -0.33514997 0.03343057 -0.20989990 -42 -Lattice="34.05582967 0.0 0.0 0.0 30.92970859 0.0 0.0 0.0 36.69833343" Properties=species:S:1:pos:R:3:forces:R:3 energy=-239.76786174 stress="-2.071329063797559e-05 -5.062559829358859e-05 -9.845337770640875e-05 -5.062559829358859e-05 3.344764822073229e-05 7.672198458283732e-05 -9.845337770640875e-05 7.672198458283732e-05 2.4869386734718734e-05" free_energy=-239.76786174 dataset=SPICE pbc="T T T" -H 13.29049731 16.79115051 19.95644546 -0.29966103 0.03579751 0.12236713 -H 12.49999986 18.41540838 20.16578450 0.60946938 0.03923814 0.32722756 -H 13.10424598 17.95026856 18.55712223 0.24273228 -0.19611394 1.35298069 -H 20.48923119 14.22255018 12.73701793 -0.93054188 0.61772068 1.05218938 -H 19.12699392 15.13009247 13.77679254 0.15594661 0.46234291 -0.84076933 -H 18.86158083 13.80412133 12.49999991 -1.17427440 -0.03651594 -0.33396294 -H 20.48557666 17.01500056 24.19833352 1.42341602 0.24041337 0.98829089 -H 19.28690885 17.79409889 23.18380186 0.35102520 -0.13654998 -0.56621150 -H 18.96493550 16.26880959 23.92355035 0.02205207 -0.37959650 -0.27519208 -H 16.67891546 17.69946357 18.38302937 1.48484395 1.15634242 -0.61674827 -H 15.16346067 17.04429100 18.09258334 -0.54506953 -0.78035806 -0.49321872 -H 21.55582981 14.32198331 15.35564402 -0.15870711 0.84080522 -0.60114670 -H 21.14217918 13.01175508 16.21692932 0.80404242 -2.20192999 1.77582362 -H 21.23330782 13.76839318 22.49725971 -0.56737838 -0.28727527 -0.76428901 -H 19.41397728 13.77317368 22.46088249 0.64880449 0.63277567 0.15280478 -H 19.26393956 16.32018446 18.76724404 0.57202007 0.00557209 0.54408611 -H 18.03486807 16.19949611 17.59230175 -0.97265938 0.72210582 -0.85968132 -H 17.04200203 13.33878386 20.26137742 0.22690712 0.95375501 0.67226120 -H 18.03412123 14.49730218 21.33315408 -0.31343759 0.20733846 1.10368322 -H 19.97799120 12.49999986 18.20838897 0.50185811 1.09975473 0.32406850 -H 18.33277382 12.53295763 18.20824475 -1.02961525 0.00392621 -0.18263273 -C 16.34943995 16.05723399 19.75106470 0.46616176 -1.35362180 0.94809365 -C 19.84707276 14.77954598 16.67186021 1.88247231 1.53729361 -2.32611258 -C 20.24559851 13.64243720 20.54102716 -0.49764622 -0.20199772 0.63271782 -C 13.32251728 17.85488876 19.68863864 -0.52924120 -0.33640813 -1.99508911 -C 19.47410319 14.22581759 13.27054747 1.76829575 -0.66300504 0.27745056 -C 19.77267133 16.84190956 23.44831170 -1.27362062 -1.05369226 -1.10660890 -C 15.86760002 17.25779847 18.87350223 -0.46403277 -0.76254256 2.05656967 -C 20.69534286 13.83582088 15.79137912 -2.22716871 0.28935630 0.09509658 -C 20.34245329 14.15083779 21.94530136 -1.18153965 0.15168569 2.07322831 -C 18.49500047 15.66658899 18.37718296 -1.25705602 -2.25547691 1.61941787 -C 17.83906953 14.14321795 20.35026151 -1.33810912 -1.11836314 -1.73889200 -C 19.15481208 13.19803884 18.45483957 -1.19092029 -0.76681368 0.27678448 -S 15.00083965 18.42970873 19.99133603 0.25944407 0.63731060 -0.31038359 -S 19.50463663 13.01783277 14.63747525 0.61931986 -0.06488007 -0.37690245 -S 20.55902487 15.97043162 21.94449877 -0.65390827 1.29584782 0.30238468 -N 17.45558897 15.24413711 19.46322756 1.04224873 2.08325388 -2.92205123 -N 19.06225446 14.44400937 17.72262121 0.69516472 0.66248388 -0.10544829 -N 19.02486389 13.50789823 19.86462770 2.08046441 0.26788066 0.59537865 -O 15.79008249 15.78286026 20.82244833 -0.52391360 0.11644457 -0.25231880 -O 19.90714418 15.96683109 16.23165820 -0.68188244 -0.63872209 0.94902803 -O 21.26447605 13.18504280 20.08807027 1.95369410 -0.82558216 -1.57427381 -21 -Lattice="29.44250172 0.0 0.0 0.0 33.72673067 0.0 0.0 0.0 30.09294836" Properties=species:S:1:pos:R:3:forces:R:3 energy=-142.89825474 stress="0.00015248333849610996 -0.00015296734880429483 6.0919956472254627e-05 -0.00015296734880429483 -0.0002551542162660423 -1.723393640971546e-05 6.0919956472254627e-05 -1.723393640971546e-05 -8.523075934775244e-05" free_energy=-142.89825474 dataset=SPICE pbc="T T T" -H 13.24315601 16.44508979 14.25967238 -0.41405521 0.41812442 -0.31285787 -H 16.93595824 18.80129755 17.59294850 0.46358103 1.08166242 0.47654842 -H 16.94250183 16.38962484 17.00029978 -0.46265816 0.85601775 0.20624125 -H 15.12680483 17.45421314 13.14122612 0.47632089 0.22171453 0.55217961 -H 12.78054453 12.49999991 14.98681521 0.54147269 1.10044395 -0.35144443 -H 16.67825744 14.91827834 15.47872538 -0.71980197 0.40861577 -0.33142332 -C 15.51237706 20.09572171 13.46123875 0.31987328 -2.53833953 2.09123659 -C 13.40330291 15.40769704 14.47074853 2.99011282 1.80358890 -1.03120887 -C 14.72508192 14.84203097 14.76423091 -0.28111627 1.05970491 0.38260442 -C 16.65143032 18.60381944 16.57984863 0.58962551 -1.18807811 0.30128501 -C 16.53992479 17.21341406 16.37594423 -0.49940497 1.09453841 -2.48864318 -C 15.61628201 17.77609296 14.08330874 -0.19330556 -2.90060679 1.34289228 -C 16.41439168 19.55817260 15.57145710 -0.22784264 -1.21661710 2.28308417 -C 15.82436365 19.07831846 14.39366304 -0.17886038 2.71027702 0.30551310 -C 16.00147296 16.82565177 15.10757701 1.05561802 0.98132501 0.29921281 -N 15.67016679 20.67457865 12.49999986 -0.12859327 2.99666248 -3.82450580 -N 12.49999989 14.47604535 14.35010349 0.56077286 -1.48477764 2.09438972 -N 14.52036408 13.56037203 15.04579588 0.59794202 0.28482787 0.16411196 -N 13.22656516 13.43895647 14.87134586 -2.71715847 -3.11800427 -0.89563119 -N 16.00924431 15.46740111 14.90769573 -1.61809338 -2.25007330 -0.76818865 -Cl 16.63171061 21.22673076 16.00128491 -0.15442884 -0.32100670 -0.49539603 -43 -Lattice="43.89264074 0.0 0.0 0.0 29.2683408 0.0 0.0 0.0 31.81905691" Properties=species:S:1:pos:R:3:forces:R:3 energy=-283.43747861 stress="0.0002786038406783872 6.416994148164766e-05 -0.00022844747904088254 6.416994148164766e-05 -1.876265051539067e-05 -2.7306995640814185e-05 -0.00022844747904088254 -2.7306995640814185e-05 8.096264064521795e-05" free_energy=-283.43747861 dataset=SPICE pbc="T T T" -H 22.36813786 15.75353283 14.87357792 0.40640450 -0.25706031 -0.33444152 -H 31.39264081 15.78936957 13.67433739 -1.45863939 -0.42372958 1.14391197 -H 29.51035319 16.76834084 12.50000005 -0.46595660 -0.94056900 0.64766037 -H 30.82043308 14.64978330 15.90814783 0.95070061 -0.70280510 1.36943126 -H 18.05288644 16.62996510 15.12856884 -0.37004437 -0.66595690 0.19122690 -H 17.57319255 12.81737122 17.08638205 0.41498852 -0.25945788 0.09319756 -H 20.22478692 16.48721550 15.25395565 0.59495176 -0.33721116 0.46707376 -H 20.05385581 12.71216412 17.35006275 0.01918153 0.24440550 0.15600280 -H 27.04326505 16.38259786 13.27936107 -0.07424541 0.35704776 -0.82473962 -H 28.55503557 14.27831099 16.59708005 -0.27377827 -0.31479950 0.80233200 -H 23.15096136 12.49999996 19.31905686 0.48786044 0.23400626 0.06818654 -H 24.88910466 12.73634065 19.24716234 1.31076503 -0.27418578 0.49066109 -H 13.77922944 16.11348717 14.72007770 -0.68411244 0.53621557 -0.90841948 -H 13.66503966 14.45311176 15.36659671 -0.06155000 -0.66019210 -0.26605237 -H 15.68331019 16.68148908 16.08315741 -0.13974480 0.85460675 -0.50307594 -H 15.21603265 15.56488432 17.29863839 -0.66661439 0.06864218 1.27081308 -C 25.02366326 15.21574492 14.80432279 -0.38527127 2.69451179 -3.92285431 -C 23.71081857 13.64611541 17.78037382 -1.41653375 -0.08151390 1.06268716 -C 24.65514635 14.16392153 16.76555813 0.43240902 -0.10318978 0.42341656 -C 21.86440705 14.58559930 16.61570088 1.42322635 -0.67036990 0.91337674 -C 22.74163483 15.10132151 15.65868197 -1.37898795 -0.57276401 0.35360627 -C 30.34376515 15.61456440 14.12777232 0.90661207 0.44376400 -1.09300400 -C 29.27251609 16.08122849 13.36774932 -1.75291027 1.47163013 -0.70473416 -C 30.02799227 15.01244497 15.33271800 -1.27763740 0.50735278 -1.61320401 -C 18.40901377 15.72049355 15.65714001 -3.40160658 0.62216107 -0.66379947 -C 18.23941699 13.62197108 16.76009798 -3.25232030 0.37187878 -0.50340592 -C 19.73239181 15.64980466 15.76803611 2.40333330 0.58584869 0.34485745 -C 19.60313018 13.61260462 16.91834529 -0.48252836 -2.33237485 1.27574527 -C 27.90239283 15.95102798 13.75824393 -0.05385135 -1.54364736 2.06095841 -C 28.67311248 14.82914614 15.68647750 0.94931827 -1.37587850 1.78080968 -C 17.54309317 14.69374318 16.13434950 0.65242128 0.75303386 -0.31307228 -C 20.37577628 14.62493156 16.50141414 2.41297755 2.33303395 -1.62676493 -C 27.53827660 15.16832991 15.00281038 1.49770106 2.44567001 -3.15786187 -C 13.78485077 15.49610079 15.58648325 2.04752544 0.37264139 1.82295911 -C 15.21308043 15.72692176 16.24684737 0.64712231 -1.52036216 -0.27985117 -N 22.38226252 13.88826820 17.77595097 0.45215833 0.91163005 -3.13313224 -N 25.96992188 14.25162060 16.64523596 1.05969102 -0.40822566 0.78850902 -N 23.99234685 12.86483100 18.86981760 -0.24378506 0.14122051 -0.98024394 -N 24.10191034 14.77744303 15.68809327 -3.88594842 0.44388909 0.89168490 -N 26.20903318 14.97302462 15.46944735 0.68917134 -0.98104650 0.21657301 -Cl 12.49999993 15.93803167 16.77124897 0.29494218 0.09126249 -0.47393763 -O 24.71570152 15.80180539 13.69198170 1.41979017 -1.45699833 2.75427188 -O 16.17396012 14.67365603 15.80202745 0.25281430 -0.60211434 -0.08735794 -22 -Lattice="29.21202891 0.0 0.0 0.0 37.57076523 0.0 0.0 0.0 28.85394815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-126.07240077 stress="5.4101588348429865e-06 -7.80849054816017e-05 -5.126685718269096e-05 -7.80849054816017e-05 0.00010977032601573213 -3.94310022876599e-05 -5.126685718269096e-05 -3.94310022876599e-05 0.00016330638370528393" free_energy=-126.07240077 dataset=SPICE pbc="T T T" -H 15.46973849 12.49999986 12.50000008 -0.14018496 0.86533692 0.35359632 -H 15.43830927 16.14382832 15.81743833 0.04971544 -0.02268163 -0.23222558 -H 14.97234936 17.39842814 14.62657819 0.00187160 -0.21076006 0.03331447 -H 16.47043831 16.44628876 14.38478037 -0.02598016 0.24115241 0.30072833 -H 13.84720922 15.02922921 14.49644890 -0.03376462 -0.39012829 -0.58943338 -H 14.30997975 15.87740914 12.99229027 -0.07259980 -0.40852853 0.04364151 -H 12.50000011 25.07076537 15.93755905 -0.26140385 -0.54604704 0.39887273 -H 14.54774931 20.38414717 14.50942885 -0.11700336 0.11964467 -0.04677261 -H 14.23843920 21.67426638 13.30558962 -0.13297482 -0.27865790 0.00267320 -H 12.86608934 20.79264696 14.04632933 0.08675348 0.24587562 0.21129785 -H 13.69644974 21.97063622 16.35394807 0.01270190 0.17492939 -0.33972145 -H 15.03693891 22.57793608 15.33890945 -0.09327579 0.11861093 0.33949510 -C 15.54583904 14.17046972 13.44680026 2.15186778 -0.22170157 1.57732973 -C 15.42887846 16.40134812 14.74496998 0.74578738 -0.09527121 -0.27312679 -C 14.70916885 15.35650889 13.88377946 -0.45809696 0.64177227 0.26233544 -C 13.24538943 23.61981548 15.01667924 -1.05033051 -0.56525802 -0.97019034 -C 13.86951991 21.20971664 14.23547994 0.13009139 0.71289757 0.27781272 -C 13.95859936 22.32765618 15.33942911 0.40886347 -0.86438594 -0.74667881 -O 16.71202880 13.92425947 13.79548897 -0.79010923 0.84513262 -0.09561634 -O 14.90333916 13.29461027 12.69954042 -1.43095771 -1.23865130 -1.38133901 -O 13.03206975 24.09289566 13.88482916 0.58435808 -0.36618561 2.07946409 -O 12.73307938 24.13863544 16.19986770 0.43467126 1.24290469 -1.20545717 -46 -Lattice="36.21197201 0.0 0.0 0.0 29.59819566 0.0 0.0 0.0 37.06693894" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.75941915 stress="6.772881253617155e-05 -2.5920269626243694e-05 -0.00011219599491486976 -2.5920269626243694e-05 6.369356453912376e-05 5.5897145693763955e-05 -0.00011219599491486976 5.5897145693763955e-05 -0.00019263034798616381" free_energy=-295.75941915 dataset=SPICE pbc="T T T" -H 19.40910061 14.50237503 19.82088210 -0.24236469 0.16144815 0.41012684 -H 19.95022154 12.87297305 14.03045022 -0.36822962 -0.24729779 -0.70214047 -H 18.40692053 14.20493655 13.44663777 0.23302499 -0.11238401 -0.25382957 -H 16.20584679 14.97148453 12.75881513 -0.04143761 0.13912355 -0.48443094 -H 17.22410644 14.47305299 17.54839296 0.17157367 -0.09680057 0.75882643 -H 23.71197189 12.49999997 16.01594303 -0.44989448 0.10713311 0.36343087 -H 23.52634896 12.92362444 17.74640492 0.12559652 -0.27475184 -0.53786996 -H 14.00228202 17.09819569 13.21283732 0.38343464 0.57003748 -0.50979394 -H 12.50000012 16.31366029 13.52117716 0.16436850 -0.43426925 -0.01636987 -H 13.74155727 15.45951438 12.50000005 -0.09253767 0.31171989 0.59836301 -H 22.53637195 13.99255588 23.62831022 -0.34853371 0.02632011 -0.06090062 -H 21.08461118 12.93056463 23.63155135 0.22137976 0.77464287 -0.00733592 -H 21.10283485 14.44794069 24.56693889 -0.23947528 0.34235906 0.52038350 -H 22.52560649 16.24934045 22.37007854 0.34049367 -0.21689212 -0.00216921 -H 21.18411588 16.76797750 23.39974584 -0.08381392 -0.11968703 -0.01617588 -H 21.03995059 16.78491655 21.64534204 -0.45960277 0.71620715 -0.86499446 -H 14.30828441 14.67454477 17.60373130 0.04877131 0.40203714 0.11731695 -H 14.83685427 16.39095953 17.48585325 0.29150173 0.17405504 0.48404394 -H 12.64395357 15.09717741 16.04067965 0.17344276 0.38855296 -0.07109604 -H 13.13816841 16.83052026 15.99640134 -0.10111555 0.05210447 0.05695358 -H 19.76678980 14.84925848 22.57909456 0.15586852 -0.18950183 -0.49229049 -C 21.28868918 13.69098667 19.02041229 -0.36193906 0.32945432 -0.68061069 -C 20.43077686 14.20338797 19.97496529 1.64900130 -0.64771755 1.23620852 -C 20.21688542 13.07071238 15.04548868 0.67027536 0.59940920 1.24016005 -C 20.89854139 13.52056647 17.60944443 0.75937800 0.20321310 0.46318670 -C 19.30920808 13.72113569 15.95016997 0.39630988 -0.28424148 0.49791687 -C 21.82128726 13.03786933 16.63914465 1.25589844 -1.18965072 -0.83777400 -C 17.65822714 14.38566964 14.20275737 0.23720392 -0.04425442 0.53504211 -C 16.42975591 14.86601550 13.80734728 -0.24711685 -0.20578643 -0.75538921 -C 17.00001046 14.54924525 16.50652656 -1.28607342 0.52034882 -0.52776322 -C 17.97210455 14.19471955 15.56791271 0.35925710 -0.02779372 -0.85455057 -C 15.46176572 15.13614758 14.75914991 -1.75455699 0.89717663 -0.87330149 -C 15.73907845 15.03870618 16.08642210 2.93500922 -1.03818995 1.74398127 -C 13.58121609 16.11363213 13.39651845 -0.27766263 -0.14608281 -0.03463567 -C 21.42797056 14.00444962 23.64029915 0.31840261 -1.41456700 -0.70185054 -C 21.44280588 16.24334623 22.46824402 -0.32181297 -0.90694384 0.63253832 -C 14.61889876 15.48966162 16.92098497 -0.97568217 -0.41310911 0.74774571 -C 13.50712676 15.79713212 15.91748212 -0.47737033 -0.39189794 -0.56234616 -C 20.86267090 14.78491941 22.45122696 1.00048321 0.80499629 0.55325990 -N 22.53109949 13.44008040 19.60035309 -0.88843988 -0.39884981 -1.90117587 -N 22.47051468 13.70669798 20.83655885 -0.39377778 0.75120252 2.50565572 -N 19.66334161 13.90778872 17.26303387 0.34669185 -0.57241529 -1.09247350 -N 21.49629422 12.74221414 15.37541557 -2.95648233 0.87198672 -0.79387994 -N 23.12087736 12.67607549 16.83118550 0.81375248 0.61842311 2.15238135 -N 14.14131644 15.58257243 14.61295346 0.19273997 -0.54389702 -0.58994714 -N 21.19280567 14.16082280 21.15189620 -0.87593973 0.15502982 -1.39242627 -15 -Lattice="28.67012861 0.0 0.0 0.0 31.09518768 0.0 0.0 0.0 29.58520829" Properties=species:S:1:pos:R:3:forces:R:3 energy=-77.48061767 stress="2.3088603041485603e-05 -5.272235838631956e-05 4.443671133114565e-05 -5.272235838631956e-05 -5.167452135124803e-05 5.636359239526859e-05 4.443671133114565e-05 5.636359239526859e-05 0.00011336280759689888" free_energy=-77.48061767 dataset=SPICE pbc="T T T" -H 14.66523925 16.14080886 12.67093022 0.37351548 0.25538201 0.35398299 -H 13.42691963 13.60413963 15.49497888 -0.05610990 0.07615979 0.12719448 -H 12.84641977 15.27689904 15.22256894 0.15834646 -0.05849660 0.06898868 -H 14.48507932 14.99485915 15.88932870 0.08031882 -0.03855954 -0.44834779 -H 15.80427881 13.67162956 12.49999991 0.07177614 -0.14568996 0.09037702 -H 14.97941914 12.49999989 13.57527963 0.05601624 0.04577525 -0.03306245 -H 16.17012857 13.65385960 14.25361934 -0.19723558 0.11241164 -0.08313262 -H 13.43507972 14.41677940 12.94643981 0.01035641 -0.00844092 0.31276187 -H 12.59706993 18.59518779 16.96042833 0.08497334 -0.50011314 -0.24225560 -H 12.50000004 17.04610825 17.08520838 0.16479818 0.43910204 -0.32015737 -C 13.72931953 14.61711917 15.18027895 -0.70913538 -0.94115173 -0.90196446 -C 15.37063881 13.52882958 13.50407957 -0.51591439 -0.04500517 -0.27592785 -C 14.24398934 14.57502934 13.68839985 0.58108748 -0.85164839 2.45080848 -O 14.81067909 15.85330867 13.59644962 0.17019395 1.56728700 -1.69173825 -O 12.77895007 17.76168781 16.47007835 -0.27298724 0.09298772 0.59247287 -43 -Lattice="33.47793155 0.0 0.0 0.0 32.47293678 0.0 0.0 0.0 38.81511512" Properties=species:S:1:pos:R:3:forces:R:3 energy=-286.191318 stress="-0.0002457532989112008 5.697115961810945e-05 6.910300560041727e-05 5.697115961810945e-05 1.5287016226569572e-05 -9.153179374616924e-06 6.910300560041727e-05 -9.153179374616924e-06 9.280935576612804e-05" free_energy=-286.191318 dataset=SPICE pbc="T T T" -H 13.55943471 12.50000012 13.38164524 0.45793206 0.26599114 -0.40868856 -H 20.65227652 18.17759404 26.31511524 -0.36597656 -0.00620484 -0.01651294 -H 20.97793142 17.61925859 23.72113836 -0.60806690 0.21695829 -0.27157845 -H 12.63636545 13.69597383 14.87156110 -0.64131431 -0.37722123 0.17380838 -H 15.89741728 15.15179079 12.49999988 -0.11216573 -0.15309316 0.13273656 -H 12.50000013 15.87385869 16.00134101 -0.57063895 0.06841784 0.54755554 -H 15.81617070 17.24209939 13.72195560 0.51478156 0.79906614 -0.28191519 -H 20.58680641 16.25561963 19.29578944 0.52888121 0.23061865 -1.15524477 -H 20.15498260 16.42513128 17.56749869 0.25907101 -0.52182387 -0.21618728 -H 16.37612693 17.11103245 16.34117123 0.06850051 0.07338370 0.17345635 -H 15.37851236 19.36283350 21.43975319 0.50946636 -0.32285714 0.18888606 -H 16.30203926 19.97293666 22.84315094 -0.01116667 -0.47187050 -0.01977091 -H 15.54061384 18.32629476 22.88486865 -0.06799186 0.04555702 0.27991494 -H 14.62651867 18.88503028 15.26893550 -0.04462228 -0.38416984 0.12072335 -H 12.98897511 18.42824939 15.75993506 0.60166209 -0.30510877 0.32401049 -H 14.41882393 18.81129918 17.75645650 0.13415297 -0.22547002 0.18726016 -H 14.13261808 17.05287861 17.73024504 -0.76138782 -0.49066996 0.33712463 -C 18.52168337 18.16637756 22.28959150 -0.49760996 -0.08969284 -1.14371176 -C 19.89427488 18.27792957 25.53381899 0.16995703 -0.10065650 1.02144183 -C 20.07666969 18.00051067 24.21025694 -0.00523535 0.56940435 0.04887770 -C 16.91208987 17.71962821 18.18157089 -1.17409387 0.18424373 0.37613466 -C 18.97482525 17.23888229 18.89771753 0.79907038 -0.01110925 -0.38791613 -C 17.38419499 18.11471474 20.34819452 0.19132415 0.18077225 0.67684568 -C 13.26643050 14.51410967 14.57912337 0.40455078 0.03101577 -0.08171002 -C 15.14604026 15.28943708 13.28347560 -0.21757903 -0.00475114 -0.31470250 -C 13.22550138 15.72308620 15.22798594 0.25621178 0.72806607 0.31142903 -C 15.06253358 16.52154278 13.94434253 -0.09643867 -0.65501624 0.42826635 -C 18.66456551 17.64649169 20.20729915 1.15551709 -0.53801959 0.41993161 -C 14.21836310 14.28988079 13.59501620 0.32246874 -0.62209552 -0.57408692 -C 14.12798540 16.76778279 14.95702578 -0.25919470 0.09665170 -0.27496487 -C 16.06287761 19.05847830 22.26582501 -0.21300562 0.54517772 -0.21679494 -C 14.05183550 18.06617615 15.75404176 -0.03800456 -0.25842039 0.18372155 -C 14.61015734 17.86919758 17.21619046 0.03191164 1.15442544 -1.00523194 -N 18.60141442 18.72419800 25.78066371 1.09233471 -0.24938857 -0.52551743 -N 17.99751873 18.77157958 24.63359710 -0.77200339 0.36127844 -0.57507512 -N 19.37173325 17.65087911 21.40734101 -0.11225477 0.28432680 0.25944895 -N 18.12079586 17.28527021 17.90250380 0.23372460 -0.16200996 -0.69591042 -N 16.50988901 18.17553103 19.36913331 -2.13251881 0.70371870 0.36453430 -N 18.87793610 18.39831584 23.64397158 0.24657702 -1.11035524 -0.54971840 -N 20.18106024 16.79018457 18.50397933 1.54118272 -0.59136296 2.14558423 -N 17.26840353 18.45766922 21.69772776 -0.13557268 0.50627490 0.34035130 -N 16.03104043 17.60209664 17.16290391 -0.53272651 0.35703915 -0.76336999 -O 14.24268180 13.05966014 12.93967460 -0.14970940 0.24897970 0.43656490 -47 -Lattice="33.28473866 0.0 0.0 0.0 31.55843455 0.0 0.0 0.0 37.30561049" Properties=species:S:1:pos:R:3:forces:R:3 energy=-289.60786921 stress="-0.00030538215553020263 0.00015827557755360302 1.1411756832945544e-05 0.00015827557755360302 8.233519219256356e-05 -0.00016043898448078018 1.1411756832945544e-05 -0.00016043898448078018 -0.00016358751375933198" free_energy=-289.60786921 dataset=SPICE pbc="T T T" -H 12.50000006 15.13465077 16.09716686 0.44234647 0.52857608 0.24069474 -H 13.91764501 13.05226210 14.68929341 -1.06279128 0.95545108 -0.17013331 -H 15.75249352 12.49999991 16.25133081 1.81499934 -1.87424860 -0.39336451 -H 15.29463165 17.00931803 23.05809496 0.83800704 -0.79291799 0.25918438 -H 16.92724642 12.94679697 23.63516836 -0.01543912 1.88868264 -1.02588849 -H 16.21507583 17.19729837 21.01470887 0.62625960 -0.25985477 -0.61895103 -H 18.16845995 13.41171330 21.56589815 2.86131272 -3.39264213 -1.66594184 -H 17.74940343 17.12996246 17.57573780 0.78712624 -0.19665577 0.46674783 -H 16.47326289 16.46455034 16.75727584 0.03559507 -0.76524616 0.21840791 -H 15.79508700 13.85346574 19.41310217 0.15542520 0.22259102 0.70481194 -H 16.89373568 13.24321619 18.23097131 0.07435676 -0.68455507 -0.64692541 -H 18.72131181 14.72921924 19.63829264 1.04940584 0.08529460 -0.42556242 -H 18.44369146 16.57114937 19.65934344 -0.45109863 -1.13174747 -0.26748594 -H 20.78473860 17.47846793 15.09477481 0.12284934 0.44675711 -0.38546601 -H 19.66506862 17.98319901 16.31946988 0.13478159 0.58085655 -0.60042377 -H 19.81789649 19.05843464 14.82262777 0.24138214 -0.62439146 0.24884910 -H 17.23251174 18.18497418 15.73132492 0.06052121 0.65308155 0.27478309 -H 17.50906298 18.77482846 14.02803729 -0.23459136 0.27819576 0.41387151 -H 16.58150819 17.36415634 14.41925340 -0.91872276 -0.99559601 -0.72610716 -H 20.06571435 16.79086992 12.71079857 -0.25998855 0.22905998 0.64128335 -H 18.37792747 16.63105043 12.49999986 -0.86565726 -0.59489859 -0.59193190 -H 19.03490264 18.21308706 12.57709787 -0.08141514 0.99334399 0.19494166 -C 18.26834013 15.33328302 16.27463525 -1.92673870 0.58110557 2.39013963 -C 13.49161400 14.70950595 16.28488870 -3.05895466 0.97813566 -1.90672642 -C 14.02436287 13.68587183 15.57421010 1.27699883 -1.74045236 1.20386774 -C 15.04377023 13.20497841 16.45971846 -1.39807172 3.28191140 0.53203937 -C 15.10326437 14.10747295 17.50760172 0.98490391 -2.09523245 -1.65634401 -C 16.00511870 16.17965499 22.77887665 -1.41022506 0.81498854 1.29666297 -C 16.85138118 13.94298187 23.02062372 0.17180730 -1.23910718 2.19787119 -C 16.56547160 16.27896118 21.49984409 -2.12399095 1.23335891 1.65582627 -C 17.51516674 14.09780061 21.84204547 -2.60684666 4.40194091 -1.10534157 -C 16.18945723 15.05064032 23.58550452 0.73073996 -0.51432556 -2.84614615 -C 17.31206227 15.28187023 20.99700848 1.43888010 -1.50920481 0.51205299 -C 17.37956372 16.13335688 17.32404991 -0.68501418 -2.14130514 -0.39163505 -C 16.20379763 14.05152774 18.42009583 1.62809791 2.30942068 2.46905352 -C 17.98468293 15.53250732 19.67335618 -0.78327956 -1.24558224 -0.47330591 -C 19.82742958 18.01127119 15.20228921 0.55847918 -0.15968672 2.27167400 -C 17.44396469 17.91146543 14.70123158 -0.50154068 0.93937248 0.45230732 -C 19.09145508 17.23628535 13.01406259 0.50197782 -1.87591046 0.82327017 -C 18.73650163 17.20077075 14.58441802 1.00746316 0.23069712 -2.71104694 -N 19.13862421 13.75849442 15.07978094 0.15876589 -0.24986317 1.43573765 -N 19.30540239 14.85254582 14.44968881 0.16476445 -0.00250123 -2.13705866 -N 18.51255059 14.03101412 16.27515678 -0.20546370 -0.70560941 0.45093010 -N 17.01427203 15.34265840 18.53555595 0.08502161 1.80080224 -0.41095199 -N 18.67858785 15.82402457 15.12682816 1.36885095 1.70923210 -1.74341743 -O 14.10890245 15.03781718 17.45165449 0.40292442 -0.77881899 -0.33019885 -F 15.74119335 14.87814728 24.80561063 -1.13421407 0.42749777 1.87534633 -12 -Lattice="29.03873852 0.0 0.0 0.0 32.31634731 0.0 0.0 0.0 33.9788863" Properties=species:S:1:pos:R:3:forces:R:3 energy=-70.37141752 stress="-3.747910762174068e-05 3.000422636050988e-05 -1.417921077181655e-06 3.000422636050988e-05 -0.00011606699759926993 6.085286024915138e-05 -1.417921077181655e-06 6.085286024915138e-05 -2.863118797545245e-05" free_energy=-70.37141752 dataset=SPICE pbc="T T T" -H 13.42297974 13.56443001 14.92368894 -0.06344407 0.06465778 0.01354420 -H 14.77773911 12.56822011 12.50000013 -0.01794078 -0.23560910 0.34652342 -H 15.26881903 12.49999998 14.20110924 -0.13837827 0.08953926 -0.46905450 -H 16.53873853 18.67929762 20.29699653 0.06818483 0.35343870 -0.34944144 -H 13.77826958 18.04566777 21.12413641 0.37460194 -0.10240410 0.07192259 -H 15.27137908 17.16001823 21.47888617 -0.25301446 0.27854311 -0.20866470 -C 13.43275970 13.31620976 13.83465952 -0.27191871 -0.25247723 0.91670984 -C 15.44252876 18.89130740 20.32959656 0.71820596 -1.84988978 1.45601082 -N 14.54162920 12.63014987 13.49344966 1.00578511 -0.11591441 -0.20680464 -N 14.79349902 17.95135800 21.04078688 -0.25555275 -1.51936207 0.83206883 -O 12.49999999 13.55809956 13.09435983 -0.51491448 0.44890895 -0.60208159 -O 14.82477897 19.81634733 19.90193693 -0.65161431 2.84056889 -1.80073283 -42 -Lattice="34.84664088 0.0 0.0 0.0 31.47176331 0.0 0.0 0.0 33.51778576" Properties=species:S:1:pos:R:3:forces:R:3 energy=-272.293094 stress="2.2792430950444187e-06 1.9395296121899323e-05 -3.465510561018917e-06 1.9395296121899323e-05 2.1072146205168246e-05 7.237354389936183e-05 -3.465510561018917e-06 7.237354389936183e-05 0.00013490022085834696" free_energy=-272.293094 dataset=SPICE pbc="T T T" -H 20.61414894 17.26886841 17.77991066 1.13998900 -0.29514948 0.12520395 -H 12.94247557 15.61934423 14.67812919 0.24275812 -0.05377487 -0.08101295 -H 16.35369269 13.98317887 12.50000001 0.06446842 0.27318896 0.32919646 -H 18.38197836 13.62846315 15.80043370 -0.05062935 -0.37906895 0.24559994 -H 15.29151969 17.98753683 21.01778575 -0.08925839 -0.04657742 0.25652906 -H 17.72404834 17.47396801 20.78583061 -0.38079060 0.02211278 -0.78511663 -H 13.74889862 17.67568187 19.08804515 -0.46963211 0.26475653 0.22704426 -H 21.26151590 16.20302491 15.04297766 0.07966371 0.51643306 -0.10244635 -H 22.34664099 14.82480243 14.78947393 0.90424802 -0.05696724 0.35414640 -H 21.17038426 15.10997972 13.60964385 -0.33706131 0.36631361 -0.42920284 -H 20.24237536 13.21667086 17.32557172 -0.14389859 -0.05436541 0.20995494 -H 21.81863563 13.95618586 16.99506858 0.49735864 0.21844088 0.50275864 -H 21.35872548 12.49999996 16.18624453 0.37461432 -0.84039278 -0.41271782 -H 18.97421967 15.92412969 13.99857686 -0.34695288 0.35704986 -0.26264212 -H 18.54625588 14.41244837 13.16623337 -0.11908375 0.12947408 -0.43288658 -H 13.69842953 18.97176335 16.53684526 -0.31137775 -0.78695791 -0.04538974 -H 12.49999989 17.72125896 17.10241767 -0.23467209 0.18538542 0.40113799 -H 12.80575163 17.85494723 15.40640866 0.63925453 -0.19177903 0.14119207 -C 14.59129665 14.71161361 13.56445148 1.18178006 0.55574121 -0.18314778 -C 18.98659790 16.93859271 18.56929306 1.51957410 -0.98416926 0.28958143 -C 16.35041467 15.98173876 15.41768405 -0.10270327 -0.48185112 -0.01635000 -C 14.03408318 15.54791560 14.59800190 0.37909460 0.55038504 0.71600061 -C 16.04362484 14.60694733 13.35144562 0.24606227 0.98971007 1.91420067 -C 14.87414962 16.15483219 15.50660740 -0.33469943 0.03405839 0.39231095 -C 20.40416273 14.28744725 15.45846145 -2.78482090 -0.45913113 -0.45323997 -C 19.03415172 14.22876028 15.18047298 2.94020549 0.16774654 0.90296518 -C 16.88572458 15.19173550 14.27252778 0.70675323 0.06191708 -1.00533668 -C 15.68639102 17.68162216 20.05708590 -0.34212604 0.07875212 -0.55626526 -C 17.04590971 17.43398911 19.90100229 0.42422660 0.14700453 0.27138631 -C 14.81248675 17.57009190 18.96818488 0.37307097 -0.50100306 -0.58516809 -C 16.68009874 16.95538542 17.52259027 -0.03299535 -0.64753133 -0.63741022 -C 17.55922826 17.13826595 18.62407822 -1.41938009 0.46728506 0.15961681 -C 15.28195324 17.13294218 17.70682212 -0.76637763 0.62388125 -0.37657460 -C 21.33990098 15.18187571 14.67980675 -0.53174159 -0.90183272 0.14230471 -C 20.98128722 13.43404318 16.55495928 -0.48493685 0.80327475 -0.10935088 -C 18.39877653 14.99490322 14.08137350 -0.60229534 0.14420880 0.44645990 -C 13.30064119 17.92647846 16.39508212 0.07020931 0.08524078 0.06016445 -N 17.18624794 16.42634602 16.33622019 -0.20536680 0.06388298 -0.09709466 -N 14.38936629 16.93944906 16.58863459 1.51469126 0.25447838 0.06670962 -O 13.90881892 14.06599996 12.78613632 -2.07520867 -1.25825647 -1.32879475 -O 19.52675010 16.24772236 19.43300082 0.31016539 0.13935027 -0.06552770 -O 19.71434943 17.53249195 17.58700408 -1.44217925 0.43873575 -0.18878873 -34 -Lattice="29.86739248 0.0 0.0 0.0 32.07827278 0.0 0.0 0.0 32.40007411" Properties=species:S:1:pos:R:3:forces:R:3 energy=-193.13594504 stress="-9.773810076058253e-05 -7.275585505784956e-05 -9.896749705461687e-05 -7.275585505784956e-05 -1.251116745792425e-05 -9.629793494487622e-06 -9.896749705461687e-05 -9.629793494487622e-06 -0.00015196092418227354" free_energy=-193.13594504 dataset=SPICE pbc="T T T" -B 14.92095421 16.18457062 15.91582911 0.82258678 0.45310028 0.01726502 -H 12.96632781 16.89087837 15.06144175 -0.20237405 0.58928971 -0.66341303 -H 14.41153746 16.81765843 13.06031435 0.41399335 -0.35922631 -0.15806053 -H 15.65232751 14.79708235 18.42968315 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18.73293405 16.38330840 -0.51683818 0.03334579 0.41636348 -H 17.36739233 17.31668664 14.95103007 0.47711671 -0.08065628 0.08383863 -H 16.50561740 18.40008123 13.85922566 0.01967549 0.42107870 -0.25175878 -C 13.69202092 16.47700321 17.97946241 -0.58188438 0.16189480 0.83569699 -C 15.76461427 13.78536827 16.19196587 -1.07627925 -0.55472874 0.26942229 -C 13.35734275 18.70356478 14.34549634 -0.07875520 -0.05662351 0.65328457 -C 16.31516469 16.34220517 13.30224797 0.48969989 0.92518594 -0.05648181 -C 13.71356278 15.21860336 18.83708654 0.30837672 -0.09283055 0.19736498 -C 14.61122368 13.55983427 17.16704319 -0.79379920 0.16387430 0.15153385 -C 14.51426218 18.69026225 15.36591076 0.51036108 -0.78982785 -0.02376706 -C 16.45709125 17.44224774 14.36344987 0.08950484 -0.92548943 0.13132040 -N 14.75277570 14.29299924 18.45459751 1.31527692 -0.41608770 -0.49244959 -N 15.30951854 17.42897888 15.26589885 -0.40790981 -0.03481753 0.76836227 -O 13.67563747 16.14513551 16.62403933 0.33322077 -0.36741669 -2.32200219 -O 15.86297775 15.13260953 15.84160508 -0.40194515 2.07648181 -0.02392846 -O 12.94503654 17.36414356 14.17787812 -0.87174443 -0.98906066 -0.24260627 -O 15.20773823 16.60548888 12.50000011 -1.35409374 0.43976865 -0.91919048 -30 -Lattice="30.8587167 0.0 0.0 0.0 30.47465667 0.0 0.0 0.0 30.82106509" Properties=species:S:1:pos:R:3:forces:R:3 energy=-171.89909744 stress="-0.00010830930107652711 3.243619294235554e-05 -8.46197717779106e-05 3.243619294235554e-05 9.172239071034635e-05 -0.00012123386240838598 -8.46197717779106e-05 -0.00012123386240838598 5.255642162469882e-05" free_energy=-171.89909744 dataset=SPICE pbc="T T T" -H 18.35871677 14.66891291 16.07671723 0.39152059 0.20697446 -0.14594787 -H 17.24423539 15.83638847 12.50000012 0.27467255 0.06587890 -0.73510187 -H 16.91720520 13.76440315 13.59242196 0.07999815 -0.36874795 -0.00265365 -H 15.60140835 16.75501408 18.30364706 0.02300563 0.13707808 -0.13493399 -H 15.66720376 14.98239138 18.32106497 -0.03974137 0.01370084 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13.54712732 -0.86685805 -3.14854080 1.53831907 -C 16.80512017 14.65849088 14.19372984 0.16493612 3.06453436 -0.91282001 -C 16.08289814 15.88226410 17.84809076 1.01942132 -0.53769730 -0.37794492 -C 16.83398881 17.21025791 14.18688202 1.32261408 -1.21536378 1.56851141 -C 14.01558599 13.66053486 15.59496333 0.40591419 1.67234108 -0.85138244 -C 13.54330444 14.87949248 16.38264466 0.58295632 0.43096053 0.19684633 -C 15.47833823 13.32730637 15.86846299 -0.61181119 0.43691865 0.24594907 -C 16.77433583 17.04151943 15.72715673 0.07128907 -0.45932511 -0.21194732 -C 14.40923737 16.13960216 16.04618003 0.08852802 -1.45460492 -1.21408188 -C 16.45756925 14.49487549 15.67058405 -0.43445343 0.33660468 -0.33630237 -C 15.93287046 15.86016784 16.29606828 -0.79590337 0.73119240 0.30776720 -O 17.65437767 14.06468366 16.34121621 0.15536289 -0.37101153 0.36407152 -43 -Lattice="35.71456401 0.0 0.0 0.0 33.71775171 0.0 0.0 0.0 34.31303597" Properties=species:S:1:pos:R:3:forces:R:3 energy=-259.1215607 stress="1.1705476010900483e-05 4.2570493860997426e-05 -0.0001139339056819172 4.2570493860997426e-05 3.092464922828563e-05 -1.6465151006153043e-05 -0.0001139339056819172 -1.6465151006153043e-05 -0.00015740788919643185" free_energy=-259.1215607 dataset=SPICE pbc="T T T" -H 19.81413332 12.50000002 20.77895583 -0.18204538 -0.29890390 0.29086121 -H 16.73314396 18.55023752 19.93291303 -0.01545316 0.03128537 -0.62187562 -H 15.65937774 19.24410805 17.72472333 -0.48492761 0.37222818 0.17315918 -H 18.40661736 16.61373600 15.66788398 0.09003752 -0.21708368 -1.09656023 -H 21.54281465 13.66100235 18.19539284 -0.11032689 0.19826004 -0.01884651 -H 21.53767354 15.16992198 17.53426780 -0.03810722 -0.28322341 0.34835236 -H 18.63088946 16.15778905 21.81303613 -0.01324952 -0.16443703 0.08040735 -H 19.96813202 17.29738432 21.69733566 1.24233438 0.25127414 0.52648232 -H 18.31349592 17.90528436 21.58778855 0.53289738 -0.63490468 -0.56870574 -H 23.21456411 15.65624525 20.24231539 0.22372213 -0.43632880 0.10735989 -H 22.41315679 17.00292955 19.50336872 -0.24234836 0.03348457 -0.04285728 -H 21.97132799 16.48876992 21.15568620 -0.17381953 0.39794453 0.67810799 -H 14.60058020 17.01273940 16.83297145 -0.41188090 0.31378278 -0.15260622 -H 14.68305834 16.32038684 15.27444041 0.23619396 -0.41022377 -0.63291935 -H 15.84183166 20.07799323 13.17018490 -0.29092096 0.29431240 0.43926271 -H 17.44352628 20.03566599 12.49999984 -0.00991964 0.10531936 0.64521171 -H 14.52765070 18.55563000 14.17710506 -0.07610133 0.06060127 -0.68619301 -H 14.43028959 19.35199879 15.71432873 -0.51534558 0.61718040 0.50767268 -H 18.22058948 18.50765672 14.33602211 -0.19053909 -0.07784264 0.28682305 -H 16.89335235 17.74303218 13.40427049 0.21353337 0.45240283 -0.15942900 -C 20.69904629 14.10761521 20.55490337 0.12284646 0.60808016 -1.45126973 -C 20.01359524 16.05644967 19.10738118 -0.75200850 -0.21495263 0.45047979 -C 17.08560456 18.18197594 18.94785782 -0.45541969 0.45220521 0.76850974 -C 16.46597188 18.53784490 17.73955514 0.71037504 -0.43515916 0.68359445 -C 17.99562987 17.11086277 16.51231475 -0.69323610 0.84266558 0.19042032 -C 18.62772337 16.82381411 17.70531142 0.31864466 -0.00410502 -1.58831446 -C 18.20053539 17.34995333 18.90820293 -0.15306466 -0.01114480 0.51584942 -C 16.92586689 18.03118746 16.50724432 0.11292022 -0.39736172 -0.38151535 -C 19.00939098 17.05836424 21.32357680 -1.42824411 0.13106518 -1.20924097 -C 22.25187339 16.15071136 20.17457905 -0.20760417 -0.35843169 -0.08918831 -C 14.25420679 17.16275102 15.79180379 0.70619014 0.16518373 0.58548205 -C 16.88386728 19.94713329 13.46616160 0.97291470 -0.41538352 -0.90159142 -C 14.81139684 18.48114546 15.21430785 1.35672888 -1.06568777 0.39380008 -C 17.15134436 18.58079322 14.09963824 -1.55776248 -0.24463340 0.21527645 -C 21.18031790 15.20141604 19.56786247 1.15085160 0.32610025 -0.74998870 -N 19.75405786 16.04190687 17.82225985 -0.66868957 0.34363312 0.21265193 -N 19.09270449 16.84951884 19.84057184 0.70156619 -0.34869211 1.22052918 -N 16.30515312 18.44955361 15.31334865 0.33526317 -0.21941938 -0.21614378 -N 21.85244599 14.62479562 18.35354506 -0.22536937 -0.35495172 0.49047469 -Cl 12.49999990 16.95718299 15.71827713 -0.35135185 0.25592983 -0.00168988 -Cl 17.45402993 21.21775169 14.61027695 -0.32658257 -0.00039596 -0.47146875 -O 20.88901491 14.16041047 21.73235554 0.54082046 0.31655220 2.40871515 -O 19.99216114 13.08605264 20.02579121 0.00647798 0.02377566 -1.17907939 -38 -Lattice="37.11915385 0.0 0.0 0.0 32.7896231 0.0 0.0 0.0 34.82215465" Properties=species:S:1:pos:R:3:forces:R:3 energy=-241.44484819 stress="4.8509676767841155e-05 -4.979098369327547e-05 3.978100739491206e-05 -4.979098369327547e-05 0.00012116825790596383 -6.580394984627652e-05 3.978100739491206e-05 -6.580394984627652e-05 2.1729345908578123e-05" free_energy=-241.44484819 dataset=SPICE pbc="T T T" -H 22.90667045 20.28962299 14.30965988 -0.15431484 -0.17625710 -0.10089554 -H 22.51827975 20.13792868 12.49999986 -0.08744732 -0.06090090 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18.11530770 -1.84184113 0.18408664 1.48692849 -C 22.80509759 19.65292458 13.42120186 1.12891330 -2.04988268 1.13054279 -C 23.15734092 18.32099566 13.48702165 -0.59283178 1.86260199 0.32128126 -C 15.02379675 15.73935059 21.23067316 0.39726890 0.21589153 0.15525047 -C 13.48959122 14.42546580 19.88946339 -0.52622248 0.32612073 1.12677248 -C 16.01448804 15.55829023 20.23558064 -0.67530638 0.56637623 0.94573935 -C 14.45891561 14.25678811 18.92304762 0.44063486 -0.41247820 -0.73552511 -C 20.68781883 14.83867932 15.69011038 0.37156107 -1.53904931 -0.96285730 -C 20.21381837 16.73603775 17.09621923 0.28181019 0.95657552 0.34983145 -C 21.77602956 15.50392798 15.15710994 0.24201345 -0.56161342 -0.20058947 -C 21.32247507 17.39935772 16.59778849 0.03215661 0.44497162 0.29844272 -C 13.75991406 15.15458308 21.07536913 0.21293644 0.05990574 -0.46442433 -C 15.74908831 14.82742133 19.07703084 0.39881291 -0.10622098 -0.28090472 -C 19.88269993 15.46365970 16.62280194 -1.78151136 -0.35087509 1.33094011 -C 22.07650799 16.77728611 15.61694590 1.52930355 0.20864993 -0.61205294 -C 16.84647007 13.47593767 17.18855331 -1.64513034 -1.03967306 -0.33276669 -C 18.16966026 13.58271150 16.52350518 0.96469266 -0.54404004 -0.89701374 -S 23.64566900 17.45712517 15.02696005 2.13385978 0.25489313 -0.24939167 -N 17.89281262 15.35811843 18.05568625 1.26071614 0.34421561 -0.42965153 -N 18.75814176 14.79204526 17.13050547 0.38736187 0.30493040 -0.31223450 -Cl 12.53969537 15.37450242 22.32215479 0.40057946 -0.16855461 -0.54610125 -O 24.61915370 16.35719202 14.76352209 -1.98595952 1.01568081 -0.32656843 -O 24.19148314 18.50849755 15.88261317 -1.04960065 -0.12813254 0.23727326 -22 -Lattice="31.19934245 0.0 0.0 0.0 30.56242985 0.0 0.0 0.0 29.05233161" Properties=species:S:1:pos:R:3:forces:R:3 energy=-135.81458037 stress="-0.0004814445673379283 -9.205179259597395e-05 -0.00010288763914036514 -9.205179259597395e-05 2.524578094255512e-05 -2.716570035722244e-05 -0.00010288763914036514 -2.716570035722244e-05 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3.85200884 -0.92385106 1.95375190 -C 15.43257316 13.59380572 14.57199063 1.92285235 -2.20836203 -0.07475786 -C 15.62436270 17.23642620 13.44977837 1.90624322 -0.62881121 1.52153851 -C 16.33836807 14.27142277 15.58115765 1.50865052 -2.28689251 1.44098909 -C 15.84424786 15.67510108 15.66645965 -0.21880780 1.71403413 -0.85049992 -C 15.75192589 14.56711611 13.47717036 -3.84358447 0.84665425 -0.81531182 -C 15.31422064 15.89403626 14.21444358 0.05723375 1.88218237 -1.34988532 -O 12.50000002 16.30101139 16.08231792 -1.36444070 0.80903507 0.94035585 -O 14.72811042 16.04566167 16.55096021 0.80288402 -0.36953631 -1.11389205 -O 13.94637189 16.06557707 14.47461215 -1.02769488 -0.84963816 -3.50372998 -41 -Lattice="32.41384559 0.0 0.0 0.0 34.62491892 0.0 0.0 0.0 34.73554953" Properties=species:S:1:pos:R:3:forces:R:3 energy=-241.71068055 stress="-0.0001225258984880077 6.112963372982955e-05 0.00013731476114671316 6.112963372982955e-05 -0.0002914981369324947 -0.00016366674347617597 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18.52688109 18.35746589 19.48760542 -0.17390809 -1.72416497 1.87961808 -C 13.43424286 15.37763756 21.89883025 2.76771172 -3.04551870 0.51985155 -C 16.11960876 18.49864632 19.41388333 -0.25902670 -0.91006846 2.17705466 -C 15.83277470 15.17019434 21.89974872 0.67566318 -0.71442905 0.44184661 -C 17.19656857 16.82742251 20.81861376 -0.83705462 0.66146341 0.25100209 -C 17.36852586 18.86721910 19.00073817 -1.49316152 2.51997107 -2.37164311 -C 14.68156517 15.81104421 21.46870966 -0.90205883 2.40866038 -0.50869339 -C 16.05546663 17.53218568 20.41341386 -0.83560511 -1.14804974 -1.13572923 -C 18.51087018 20.20941071 13.09693032 -2.04282322 0.06722671 1.42689134 -N 14.81921927 17.03654496 20.75041007 -0.07928937 -0.76543054 0.90129041 -N 18.73924254 19.64825773 14.44397908 -0.30242721 0.35463234 -0.79265761 -O 17.50289732 21.36889016 15.47371071 0.67799067 -0.04905894 -0.46503502 -O 17.07444217 15.74865940 21.67212977 0.77853147 -0.32049486 0.30962573 -O 19.46080378 18.34506208 14.32802080 0.63280587 2.56567923 1.31459104 -15 -Lattice="29.42809839 0.0 0.0 0.0 28.75992864 0.0 0.0 0.0 34.62435641" Properties=species:S:1:pos:R:3:forces:R:3 energy=-77.61062387 stress="-8.331022826519079e-06 -5.80770926201247e-05 4.0420905635024976e-05 -5.80770926201247e-05 3.904612586892143e-05 -2.6582025631315467e-05 4.0420905635024976e-05 -2.6582025631315467e-05 8.755642054616606e-05" free_energy=-77.61062387 dataset=SPICE pbc="T T T" -H 14.24834954 12.49999997 15.23419884 -0.29139764 -0.17602964 -0.33378837 -H 14.02151952 14.91283921 12.49999998 0.00468336 -0.07753961 0.20215027 -H 13.77677956 16.25992867 13.65530949 -0.01093094 -0.15523887 -0.00839954 -H 12.50000002 15.02197911 13.43933972 0.17766289 0.02003287 0.03678986 -H 16.21391844 13.77193974 15.41989896 -0.20840748 0.03809761 0.01990656 -H 15.92265884 15.44631891 14.85340917 0.59802434 -0.07409152 0.00178445 -H 16.14221865 14.12404956 13.66484954 -0.10016475 -0.02426340 0.11039413 -H 13.87730948 14.74538912 15.62827872 -0.23795836 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18.29210276 22.44224886 0.07471809 -0.15878481 0.63705211 -H 17.01428152 13.76795984 16.08199601 0.48768634 0.11380056 -0.46236673 -H 15.97683823 15.21003191 15.84838031 0.51465906 -0.02670812 0.29484296 -H 15.21224132 12.55084410 14.69298756 -0.15087847 0.11576399 -0.05003454 -H 16.01388889 13.78373494 13.83698328 1.74890832 0.34245617 -1.68239955 -H 13.50886968 14.31797115 15.22480626 -0.59697732 0.45360312 0.14180513 -H 13.59910894 16.21457746 21.22043516 -0.43361012 -0.33982802 -1.14228372 -H 16.48035240 15.49130053 22.11514813 0.38659126 0.24502701 0.49972847 -H 16.00017503 15.97125487 20.41152875 0.07110718 -0.77970823 1.60339685 -H 14.87693260 13.54777568 21.69845213 0.13173768 -0.65540365 0.43225890 -C 15.68509154 14.03113964 18.36040588 0.75693328 1.41910543 -1.32763215 -C 14.99339720 13.54654553 19.67171995 2.69861383 1.46155023 -2.55630308 -C 13.43867005 13.45013207 13.26339243 -0.79025372 1.27760254 -0.59631364 -C 14.22557855 15.77985086 13.72525085 -0.19003066 -0.18300026 0.33369866 -C 13.88618464 15.58802345 23.20719758 0.20098466 1.74063536 -0.41136075 -C 14.86766850 17.68238895 22.03749156 -0.82392720 -0.29130642 -0.96020659 -C 15.99155075 14.10030486 15.91063665 0.74759966 1.52338373 0.15157626 -C 15.35583847 13.65023147 14.62768556 0.65904523 -1.81164203 2.01811127 -C 14.10276163 14.32629980 14.30918777 -1.29862877 0.68568525 -1.33489613 -C 14.44478694 16.18810980 21.87815850 0.37074650 -0.02120984 1.46925667 -C 15.69190049 15.39143127 21.38402406 -0.64634631 3.35317684 -2.91971126 -C 15.63119221 13.96563159 21.01821210 -0.99048962 -1.87092703 0.86862376 -N 15.28891791 13.68202401 17.07441131 -1.69200678 -1.09373291 1.68745256 -N 16.96660503 13.37285898 21.32353011 -2.61594593 -1.13419372 0.31498558 -O 16.61462389 14.83249702 18.40398659 1.56501569 0.64676366 0.87744149 -O 14.10246194 12.80165409 19.39103074 -2.69391110 -1.86860507 1.44729685 -60 -Lattice="36.55711221 0.0 0.0 0.0 36.78998267 0.0 0.0 0.0 34.02500716" Properties=species:S:1:pos:R:3:forces:R:3 energy=-345.57975615 stress="-0.0002162297998250756 -1.2154121928378097e-05 1.3285738740446361e-05 -1.2154121928378097e-05 -0.00015309641072999984 -5.590980971578038e-05 1.3285738740446361e-05 -5.590980971578038e-05 -0.00012800256060258697" free_energy=-345.57975615 dataset=SPICE pbc="T T T" -H 23.80791438 16.62705755 16.43828327 -0.36308020 1.03832655 -0.18558295 -H 13.87299088 21.47350792 16.47854234 -0.19038963 -0.22933624 0.04570816 -H 18.46778266 20.66853427 16.18523929 0.31670170 0.07309295 0.13274183 -H 15.77049583 19.59568650 13.88489906 -0.47227475 -0.13716593 0.07654674 -H 16.82879170 19.93452813 12.49999995 0.10482405 -0.06347833 -0.06910296 -H 16.10646959 21.28341813 13.39625675 -0.33594662 0.25418099 -0.01348335 -H 12.50000006 23.23967800 15.86792105 -0.08753761 -0.16270059 0.06034547 -H 13.78637063 23.76445178 14.75677150 0.04199275 0.10368537 -0.16112853 -H 13.81500399 24.28998270 16.44855508 -0.00241615 0.24922207 0.07082674 -H 18.50479930 22.92805397 20.10532637 0.13331290 0.16415013 0.17604093 -H 16.81790426 22.40587682 20.28177019 -0.20614191 0.07436299 0.22811691 -H 18.14216554 21.21935131 20.38998231 0.04584075 -0.15593881 0.32596860 -H 19.06250948 13.87248338 19.41463574 -0.18399046 -0.11227595 0.01501986 -H 20.18020700 12.49999997 19.54693143 -0.18693099 -0.11796855 0.00352039 -H 21.45619023 13.53658974 21.20469307 0.09223799 -0.07995774 0.16374385 -H 19.95083232 14.42404763 21.52500721 0.01851911 -0.04531902 0.19817208 -H 19.82252271 18.68144881 19.71342056 -0.13596519 0.17600492 0.05007980 -H 20.22852673 19.78142073 18.36392617 -0.09600207 0.11377740 0.05405109 -H 21.38670832 13.35675552 17.75190373 0.04000123 0.03493819 -0.21068740 -H 20.24576194 14.70347380 17.65304169 0.02321569 0.11520699 -0.18716923 -H 20.65415534 16.27716016 20.19148382 -0.16108966 0.27184733 0.01116186 -H 22.18082494 15.81697450 20.97577418 0.05775086 0.20219724 0.08825839 -H 22.15801769 18.06176754 19.94114619 0.06997727 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20.31241791 14.39130924 -0.54243636 -0.35974152 -1.37012707 -C 15.69237767 22.22268956 16.01972566 0.96322446 0.06166356 -0.16187804 -C 16.51536162 20.27863550 13.48485446 0.24178919 0.09876616 0.31246085 -C 13.56469159 23.46156132 15.78258089 0.45244770 -0.15204083 0.09641112 -C 17.79757601 22.12580645 19.89315732 0.08758092 -0.24965998 -0.51061982 -C 20.11655778 13.59209478 19.50964479 -0.27565366 -0.30278645 -0.04433662 -C 20.71484234 14.21516478 20.76958434 0.01633562 -0.00810081 0.20313661 -C 20.41594371 18.79614563 18.80065993 -0.54940777 0.51672611 0.46936437 -C 20.91023352 14.15689165 18.32703728 -0.11415405 -0.41901740 -0.34491724 -C 21.39863142 15.48556960 20.28596446 0.07234749 0.37392341 0.20744367 -C 21.89627608 18.48355476 18.96774313 0.69910354 0.55523360 0.55302544 -C 20.28123514 17.64571882 17.80592524 -0.90709954 -0.29026633 -0.39616099 -C 21.96989296 15.07814152 18.93180592 0.11458750 0.36276064 -0.24293020 -C 21.79675409 17.47032184 17.83139976 0.54095377 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1.486836700195095e-05 -0.00012174725774153551 7.335452188867691e-06 -0.00012174725774153551 -0.00020184067461833733" free_energy=-132.6469679 dataset=SPICE pbc="T T T" -H 16.55562789 14.08122301 18.69259939 -0.15747934 0.21163077 -0.27635906 -H 17.47175079 12.72538266 15.11354494 0.38952850 0.36332191 0.52261591 -H 18.46968414 12.49999996 16.53149532 -0.05892607 0.26003020 -0.05996210 -H 15.20708489 14.81783295 16.96130001 -0.27132215 0.36196611 0.53898976 -H 14.71594999 17.32334834 15.42060551 0.79617494 0.27317817 0.17544548 -H 13.00776658 17.82569623 15.50174807 0.25277689 -0.79657652 0.40177242 -H 13.16360076 14.04516302 14.44615183 0.03220233 -0.02240997 -0.11037627 -H 14.08484543 17.81111776 13.08150212 -0.47944894 -0.42914248 0.33750968 -H 12.50000002 16.93636152 13.36004361 0.12605767 0.12745909 -0.08821660 -H 13.85004691 15.16294332 12.50000001 -0.16453223 -0.51891736 -0.95089182 -H 15.32255815 15.77993992 13.22108026 0.20767368 -0.03749543 -0.02315549 -C 15.21510945 13.99347985 15.09792119 -0.06471218 0.75341092 -0.34539100 -C 16.93044624 13.69750409 16.79609371 0.55953806 -0.57760463 2.14883660 -C 13.71634428 17.04589278 15.12422123 -1.14573054 1.02209799 -0.00417645 -C 13.94925272 14.79688366 14.61748217 0.35744808 -0.13599774 0.73196317 -C 13.57081464 16.97155904 13.61763864 0.32812774 0.54815573 -0.04822756 -C 14.24687665 15.65488009 13.35897183 0.33691835 -0.73879802 0.15459369 -N 17.24716483 13.72494915 18.03206397 0.44355296 0.16416799 1.80019129 -N 17.85866961 13.11405831 15.99581108 -0.39381152 -0.64118219 -2.23363251 -N 15.71270463 14.18680798 16.37105930 -0.86752759 0.08476174 -2.26132550 -O 15.79576346 13.26507755 14.29316616 -0.30930886 -0.33833225 -0.54267635 -O 13.42007868 15.72011794 15.60470704 0.08280022 0.06627597 0.13247272 -16 -Lattice="32.62691751 0.0 0.0 0.0 30.11697799 0.0 0.0 0.0 27.49514887" Properties=species:S:1:pos:R:3:forces:R:3 energy=-78.86525015 stress="4.857564327779261e-05 2.081238083685811e-05 7.219678436091683e-06 2.081238083685811e-05 2.8048711619297648e-05 5.746713489928863e-06 7.219678436091683e-06 5.746713489928863e-06 2.410827838738115e-05" free_energy=-78.86525015 dataset=SPICE pbc="T T T" -H 20.12691767 14.75639914 13.33743975 -0.14091304 -0.02287075 0.17378752 -H 18.51500765 15.31043890 12.78598989 0.12305780 -0.08858409 0.08718605 -H 18.92276712 13.56633971 12.75168997 0.09303470 0.08325786 0.11123542 -H 14.51973915 12.49999991 12.69773981 0.08314026 0.16272851 0.11969785 -H 13.72347956 14.10474935 12.70691989 -0.09974426 -0.21889791 0.00446782 -H 13.74921958 13.10905978 14.19595927 -0.10353195 -0.06589121 -0.18831476 -H 16.11519835 14.41056920 12.79328986 -0.01114453 0.11151200 0.22831276 -H 15.30024876 15.09076897 14.23177913 0.07367677 -0.19236185 -0.02229105 -H 12.49999984 16.56883858 13.20263956 0.08748337 0.41953663 -0.36995456 -H 13.50736962 17.61697808 12.64472999 -0.51881825 -0.22493713 -0.04055058 -C 19.05300790 14.50576926 13.31482966 -0.03741467 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14.04484950 -0.68708271 -0.06225537 -0.21803942 -Cl 15.57771647 16.74794713 15.39358688 -0.35234874 -0.20568944 0.91823886 -50 -Lattice="31.22590409 0.0 0.0 0.0 33.82473436 0.0 0.0 0.0 35.83348976" Properties=species:S:1:pos:R:3:forces:R:3 energy=-324.88726674 stress="-0.000188641954998124 -0.00014014104130909562 -5.00397015904328e-05 -0.00014014104130909562 -9.116306411153944e-05 -2.3320275377220135e-06 -5.00397015904328e-05 -2.3320275377220135e-06 -0.00015494830393670417" free_energy=-324.88726674 dataset=SPICE pbc="T T T" -H 18.69941221 18.97972108 17.56484890 0.83223173 0.34662539 0.88814554 -H 14.64504488 20.02428705 16.74305726 0.28896563 -0.19959549 -0.22810957 -H 18.72590395 17.49159681 15.67836724 0.64741733 -0.18940000 0.06376161 -H 15.12175140 14.61494657 22.85787567 0.15590074 -0.11512890 0.24932340 -H 14.34845000 17.35738737 18.80188117 -0.13853059 -0.20903139 0.24662673 -H 13.56432821 19.11910976 14.92617678 0.60829468 -0.53069604 -0.03483648 -H 18.12536300 14.53365728 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33.03396152 0.0 0.0 0.0 33.13988134" Properties=species:S:1:pos:R:3:forces:R:3 energy=-305.79740075 stress="-0.00011068352745744923 -9.797768108837954e-05 0.00016595106715964884 -9.797768108837954e-05 -0.00016367281646455543 0.00012908950069233217 0.00016595106715964884 0.00012908950069233217 -0.00011362634907823017" free_energy=-305.79740075 dataset=SPICE pbc="T T T" -H 15.37897337 14.60405078 20.63988131 -0.60591893 -0.86063016 0.16945092 -H 17.34979984 13.35443415 14.35565111 0.51294956 0.68403012 -0.74531490 -H 14.43490388 17.31194536 18.19009744 0.84265432 -0.61946813 -0.15030018 -H 17.12540777 13.97802186 18.31596403 0.19114893 -0.06375360 0.20480571 -H 15.63141796 12.49999984 15.63985399 0.46160486 0.74072567 -0.00568991 -H 13.38831581 16.07494473 15.30704077 0.10002409 0.00563575 0.10172520 -H 14.46664112 17.88367107 14.59103872 -0.47119178 1.47029326 0.49585508 -H 15.50806671 17.74036677 13.15911151 -0.48962986 0.44175226 0.78385113 -H 15.98030341 20.19457407 16.36132479 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-Lattice="32.58575005 0.0 0.0 0.0 34.21950182 0.0 0.0 0.0 33.0474963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-262.31128898 stress="0.00011896613489767883 5.031707425598705e-05 -8.449636465947364e-06 5.031707425598705e-05 -0.0001674489045196783 3.90261530397186e-05 -8.449636465947364e-06 3.90261530397186e-05 7.036371554573618e-05" free_energy=-262.31128898 dataset=SPICE pbc="T T T" -H 20.08575010 17.15057375 17.68623646 -0.38929596 0.05428650 -0.12595539 -H 19.56084972 15.73628995 15.61771964 -0.28843561 0.19301626 0.22320833 -H 13.68148039 20.43444413 18.84522637 -0.28715298 0.74879105 -0.61651121 -H 12.62748876 19.30251948 12.50000001 -0.27443743 0.31517848 -1.04106489 -H 13.34108997 17.11813879 13.09904536 -0.15163840 0.08747472 0.48515392 -H 13.78883479 16.63947948 15.58112152 0.56896854 -1.78738967 0.49332567 -H 12.87670034 21.71950175 16.60262988 0.00254956 -0.22948939 0.34407988 -H 17.84616995 14.73584141 14.22011062 -0.64839607 0.18343476 0.53474782 -H 16.31090472 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0.57239184 0.68299992 -C 13.52042955 20.07509043 17.82231184 0.28304598 -0.03763546 1.08130210 -C 13.77429112 18.78879134 17.50214638 0.32377221 -1.92458266 -0.39295341 -C 12.82021946 19.13221757 13.53194542 -0.22257238 -0.37484951 -0.05923181 -C 12.97937967 19.88355327 15.62654795 0.07383093 -0.00967482 -0.22377380 -C 13.20992841 17.85379238 13.91353891 0.30787849 -1.03581846 -0.67676240 -C 13.48006852 17.57076049 15.23953698 -0.16762076 1.32504517 -0.90874868 -C 13.44427242 18.65181888 16.10400727 0.20101224 -1.06454464 1.00579093 -C 15.77783639 12.99987582 14.24486022 -0.60753589 0.97552641 -0.59377636 -C 15.69868300 14.52084952 14.53517355 1.65091038 -0.99236461 -1.57211098 -C 13.59917628 17.86018664 19.84890197 0.14832239 -0.81477737 0.21636919 -C 14.28292340 17.68825931 18.45727487 -0.40191467 0.94238316 0.50460090 -N 17.86823963 18.12937674 19.25029482 -0.33690439 0.45596013 0.81611139 -N 16.37048646 16.27578298 16.64931575 -1.76763797 0.95132243 1.14243353 -N 16.52418008 18.32128929 19.53834605 0.29715182 0.35064481 0.00214897 -N 12.61831881 20.14514939 14.34692477 0.33206333 1.25117030 1.59994643 -N 16.65983098 17.09706814 17.74105367 -0.51270800 -1.13260648 -1.75592080 -N 13.03396862 20.71822304 16.72047428 -0.76003491 2.21851795 -0.92167218 -N 17.07699766 14.97390512 14.86340030 -0.32685073 0.67263719 0.71107114 -15 -Lattice="28.08807862 0.0 0.0 0.0 33.64703664 0.0 0.0 0.0 28.7999384" Properties=species:S:1:pos:R:3:forces:R:3 energy=-77.46198183 stress="-4.416921273302854e-05 -2.7984118241353883e-06 -2.489032699783607e-05 -2.7984118241353883e-06 7.020602381767073e-05 1.6340520551927404e-06 -2.489032699783607e-05 1.6340520551927404e-06 -3.3113814863625306e-05" free_energy=-77.46198183 dataset=SPICE pbc="T T T" -H 13.12914964 14.58066910 16.29993829 -0.82791106 -0.09391945 0.29526530 -H 15.58807863 14.97310896 14.09063943 -0.01982971 0.18449484 0.10658852 -H 14.87190874 15.52875882 15.63584886 0.24333218 0.22501351 -0.09684250 -H 14.14819917 16.03889836 14.07850947 -0.13517102 -0.22858550 0.05949633 -H 13.94346910 13.41668958 12.50000011 0.19240290 0.09714808 0.43401678 -H 12.49999999 14.24427915 13.16390983 -0.22258873 -0.26475193 -0.58938790 -H 12.75743959 12.49999995 13.48098937 0.05006689 0.17656894 -0.00625173 -H 14.37249905 13.04140937 14.99306908 0.54737447 0.51985923 0.86033033 -H 14.24779922 21.14703669 13.98805923 0.32782104 -0.26792654 0.38939898 -H 14.36036894 19.99350692 15.02793890 0.25330546 0.45129245 -0.25605525 -C 14.64140898 15.20563892 14.60673922 0.58833190 -0.08165672 0.19271863 -C 13.26280957 13.47365939 13.36605976 -1.03008737 0.69923637 -0.32299630 -C 13.81267921 13.95397925 14.70375901 0.08412355 -1.60666905 -1.61569050 -O 12.67944967 14.13965908 15.54914866 0.53201312 0.37464026 0.68322400 -O 14.86717899 20.74001690 14.63533900 -0.58318364 -0.18474450 -0.13381467 -10 -Lattice="29.29807841 0.0 0.0 0.0 27.83705886 0.0 0.0 0.0 31.80459694" Properties=species:S:1:pos:R:3:forces:R:3 energy=-49.7680965 stress="9.148860250301812e-06 1.6964228317367795e-05 -4.032081055317319e-05 1.6964228317367795e-05 1.9744215206563574e-05 2.7662449585533238e-05 -4.032081055317319e-05 2.7662449585533238e-05 9.329839048915924e-06" free_energy=-49.7680965 dataset=SPICE pbc="T T T" -H 16.47706849 15.17361890 15.00309919 0.06333657 -0.28671519 0.02449989 -H 15.63171873 13.77157927 14.90894931 0.22311690 0.13678797 -0.04687819 -H 15.16804910 15.33705890 13.20690977 -0.18271003 0.12595961 -0.87878273 -H 15.65525886 13.73052935 12.58161994 0.13595827 0.14073020 0.02933864 -H 16.79807845 15.10769880 12.50000012 0.10193060 -0.16755434 0.32870296 -H 13.43763984 12.49999996 19.30459682 -0.51212092 0.14771715 -0.20574958 -H 12.49999996 12.54781985 18.06233789 0.06191436 0.11437044 0.56524039 -C 16.01059884 14.63205894 13.10847995 -0.98705477 0.33275584 -0.07658238 -N 16.39415844 14.30030912 14.47099906 0.64454737 -0.27926581 0.61931880 -O 12.54179015 12.78699975 19.01591794 0.45108165 -0.26478586 -0.35910781 -31 -Lattice="33.83246957 0.0 0.0 0.0 35.18861887 0.0 0.0 0.0 29.03159868" Properties=species:S:1:pos:R:3:forces:R:3 energy=-194.44175127 stress="0.0001294708007263415 -0.00015483194972357945 5.1732142963498176e-05 -0.00015483194972357945 -0.00019257713287935653 -2.4902079759520108e-05 5.1732142963498176e-05 -2.4902079759520108e-05 0.00013299172964688913" free_energy=-194.44175127 dataset=SPICE pbc="T T T" -H 12.49999998 19.82003814 13.43561455 0.44505054 -0.72447791 -0.23897711 -H 12.50730712 21.53038201 13.82066355 0.20249131 0.69892641 -0.06389111 -H 13.97482533 17.87809087 14.09887771 -0.30477631 -0.62549907 0.04287359 -H 19.34519566 18.37185405 13.79248664 1.64214563 0.80691616 0.10858186 -H 15.38224321 15.41467571 14.06522922 0.35014948 -0.03557541 0.26158256 -H 21.33246959 15.52136901 16.09573146 -0.77178339 0.07278078 -0.59767117 -H 19.78798961 16.38815900 16.53159881 -0.64009793 -0.33985250 0.57798581 -H 21.02730207 17.28244960 15.64804882 -0.65234127 -1.74178971 -0.04931486 -H 19.23206970 13.92770496 12.49999987 -0.80758362 -0.74447124 1.72696164 -H 19.44403079 12.74120280 13.92409471 0.37294892 0.32095693 0.07427418 -H 18.16990980 12.49999995 12.85146714 -0.50377885 -0.27001584 -0.33560629 -H 16.09980722 21.78000726 14.94947626 -0.53238374 0.57908179 0.17904047 -H 15.56306152 22.39194227 13.37113769 -0.40548975 -0.23734564 0.70450259 -H 14.40754837 22.68861892 14.79357513 1.41380665 -0.48153961 -0.31672825 -C 17.71983409 13.99236476 14.22980529 -2.33898411 0.08666728 -1.07188168 -C 13.13536361 20.66506150 13.65984533 2.50759564 -0.13913861 1.96836667 -C 15.38787124 19.48608935 14.09562443 -2.20905520 -1.93810377 -1.05452466 -C 15.01361037 18.13158933 14.00734776 -1.64458979 3.33563742 0.73459343 -C 14.48429936 20.68120604 14.13288910 -1.36034667 -1.14367337 -2.30542390 -C 18.56952811 17.68095402 13.89859742 -2.75923933 2.26673305 0.05302436 -C 16.28471655 16.03886727 14.12145152 0.73682432 -2.85930219 -0.49896620 -C 18.68667878 16.36233548 14.17818972 -0.49804375 -1.73273974 0.39603642 -C 17.23159705 18.21357107 13.87549030 1.76316158 0.97295985 0.19549424 -C 17.56259092 15.45074686 14.18727545 0.32673248 1.87182448 0.38872257 -C 16.16549432 17.38422564 13.97137877 -1.20199658 -0.99442614 0.01088685 -C 20.52321958 16.21764234 15.76469604 1.13800735 2.27603688 -1.07575021 -C 18.70410555 13.30507438 13.33970605 1.59909862 0.17135526 -1.07525160 -C 15.18410166 21.97203156 14.34985879 -0.31185296 1.08930667 0.09081871 -O 16.72165140 13.37588866 14.64696149 0.84074051 -0.55784619 0.48679983 -O 16.75070401 19.52820238 13.93735316 1.84158771 0.68349805 0.01282917 -O 19.88380384 15.80776636 14.50686603 1.76200250 -0.66688407 0.67061206 -26 -Lattice="31.65858029 0.0 0.0 0.0 30.32351428 0.0 0.0 0.0 30.45538486" Properties=species:S:1:pos:R:3:forces:R:3 energy=-138.03282315 stress="6.554994539088959e-05 3.266652959513713e-05 2.8390790009959934e-05 3.266652959513713e-05 -7.837410580694951e-05 9.605897876799178e-05 2.8390790009959934e-05 9.605897876799178e-05 -0.00010014771649824839" free_energy=-138.03282315 dataset=SPICE pbc="T T T" -H 13.19447979 17.03432481 14.61341950 -0.46326745 0.50074962 0.17181947 -H 15.03583463 12.97759929 14.05150699 0.71364669 -0.09234376 -0.37488306 -H 15.12672546 12.49999999 15.67070894 -0.46857226 -0.42398141 0.80433939 -H 18.00454613 14.94193167 15.99666897 0.35840126 0.01278036 -0.29155111 -H 17.88971096 16.73162549 15.90399476 0.04324136 -1.04050630 -0.58183740 -H 17.17760090 14.72690339 12.85706811 0.04695720 1.01691529 0.34066292 -H 15.49216109 15.23770754 12.72656801 0.26472787 0.13673836 0.44698261 -H 14.40865758 16.62314342 17.28693937 -2.00421104 1.04607205 0.63673741 -H 16.53335924 14.83932054 17.40047461 -0.29782879 -0.46483618 -0.86130932 -H 15.76740617 17.82351429 15.14291530 -0.42436785 -0.30752862 -0.35489181 -C 13.99702575 16.39160732 14.91086841 0.85116568 -0.49328629 -0.83041477 -C 13.96040627 15.05549839 15.02057754 0.44957660 0.40386025 -0.03523266 -C 15.62277489 13.13970819 14.96957056 -0.68072436 0.20070844 0.06050163 -C 17.84843324 15.77325840 15.29651520 -1.41289732 1.24429549 1.38684266 -C 16.45731628 15.50502963 13.21310009 -1.48817910 0.72314833 -1.40116898 -C 15.31642083 16.46804289 16.81768463 2.91853862 0.87034071 -1.31774997 -C 15.56026471 14.96333735 16.86216563 1.45599026 0.86106270 1.04842038 -C 15.41069470 16.78603072 15.27676824 -0.06875520 1.36328517 0.35680195 -C 15.44120597 14.59717576 15.37658911 -0.47253031 -2.13071850 -0.03833878 -C 16.35058033 15.66595925 14.70500036 0.36878492 0.16874891 0.62880337 -Cl 12.50000008 14.13145176 15.07326810 0.58351987 -0.16824739 -0.28938469 -Cl 17.27808967 12.52013420 14.91319764 0.23237459 0.00254126 -0.30448908 -Cl 19.15858021 15.89748171 14.14922461 0.57521376 -0.33543859 -0.18582812 -Cl 16.72530965 17.23172331 12.50000005 0.12407316 -1.22326412 -0.02450624 -Cl 16.49442457 17.57152558 17.72359223 -0.35346012 -0.57583446 0.18900784 -Cl 14.38509536 14.31606010 17.95538481 -0.85141803 -1.29526130 0.82066636 -49 -Lattice="33.33893058 0.0 0.0 0.0 39.28769069 0.0 0.0 0.0 32.38919737" Properties=species:S:1:pos:R:3:forces:R:3 energy=-298.39834504 stress="0.00022591275225278834 8.904751707633955e-05 2.0653983818261446e-05 8.904751707633955e-05 -5.428159971312946e-05 8.912436253669742e-05 2.0653983818261446e-05 8.912436253669742e-05 5.2437695638106275e-05" free_energy=-298.39834504 dataset=SPICE pbc="T T T" -P 13.56238665 21.86278072 14.99187248 -2.53132853 0.10451706 0.36933598 -H 18.14939142 12.49999993 19.66368578 1.89299794 -0.68616736 0.15731645 -H 13.82764718 20.60078741 16.61626328 -0.87157917 -0.12108244 0.39306887 -H 13.55232496 20.99396055 13.15838447 0.53073020 0.01212683 0.51355392 -H 20.53055319 23.71299483 15.22638711 -0.19540050 0.26050322 0.43445068 -H 19.23031090 14.27255603 19.88919751 -0.78394850 0.82413099 -0.59848187 -H 15.13996850 13.90092276 18.39345595 1.49890972 1.21763359 0.69378181 -H 19.10882217 16.85100835 19.10996751 1.16204980 0.22298775 0.47921094 -H 15.02500887 16.41817468 18.13408876 -0.07847934 -0.00010325 0.23249113 -H 18.36031550 20.68133779 17.54187852 -1.45671502 0.19742290 -0.39954941 -H 16.91814004 23.71019480 15.55965479 1.23365003 -1.81893859 1.30635607 -H 17.07349446 25.45875987 15.58210989 0.10320560 0.12699595 0.94830760 -H 16.85452136 24.89847693 13.97656540 -0.02850178 -0.19553406 -0.31475134 -H 17.43071343 26.44987162 14.25421369 -0.12218254 2.55089875 -0.87920657 -H 19.80578151 26.78769076 13.73208428 -0.41117691 -0.79133150 -0.85025366 -H 20.83893063 25.49502005 13.86024186 2.12136757 -0.84602906 -0.08465143 -H 19.64338391 25.35525409 12.49999986 0.27251072 0.50537943 0.11762489 -H 17.60900836 18.74518028 19.71225856 -0.27085858 -0.55913491 -1.45273909 -H 16.03900178 18.78609409 18.93892048 -0.42376391 -0.46274064 0.01274568 -H 18.56606738 18.46095859 17.18721746 -0.91918722 0.28260162 0.18833991 -H 16.81677736 18.39042147 16.58739187 0.75739350 0.10364010 1.09209706 -H 15.06754468 24.24089175 16.98228226 -0.09614046 -0.16670989 0.81739878 -H 14.09908275 22.72691348 17.61825160 1.51671618 0.68997987 -0.57540555 -H 16.80345245 22.71025471 18.24962816 -0.61950497 0.16179210 -0.51086711 -C 18.74021061 23.24544892 16.49011805 0.04360691 2.34655637 -3.94164203 -C 16.26314574 20.92477493 17.29965850 0.68112819 -0.20019746 -0.38795688 -C 19.51052327 24.08907350 15.40201948 -2.26316909 0.11080531 -1.26401758 -C 18.97876900 25.00008001 14.49139914 -0.67086908 -1.37473617 3.16339978 -C 18.32696490 14.80379279 19.45134835 1.25010033 1.14049601 -0.91236335 -C 16.02623497 14.59539320 18.69881547 -1.64891618 -1.23182642 -1.01708796 -C 18.29528025 16.16607657 19.09399218 -1.95528663 -0.16252594 0.70618032 -C 15.94297865 15.98040294 18.53407818 0.05847994 0.27217999 0.06000835 -C 17.20177599 14.02941551 19.17767129 0.35298269 1.60041630 0.95829442 -C 17.03355575 16.81344735 18.83533529 0.83535721 -1.21485486 0.10130357 -C 17.52936032 25.48990479 14.61156662 0.73190248 -2.26949027 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15.59954403 -0.82235854 -1.64354480 -1.57492220 -48 -Lattice="32.14635048 0.0 0.0 0.0 37.99035224 0.0 0.0 0.0 33.42699546" Properties=species:S:1:pos:R:3:forces:R:3 energy=-274.59620724 stress="-5.66281262765509e-05 -7.404386536408509e-05 -2.2747055179099016e-05 -7.404386536408509e-05 -0.00021211562170362188 0.0001020490424572297 -2.2747055179099016e-05 0.0001020490424572297 -4.604920521381759e-05" free_energy=-274.59620724 dataset=SPICE pbc="T T T" -H 18.51799585 19.11820864 14.40379898 -0.91724390 1.40628469 -1.21912545 -H 18.95087057 18.58782989 15.92450264 0.35858565 0.42600477 2.20656468 -H 19.03075521 17.50624684 14.59278518 0.23081473 0.10953557 0.03867299 -H 13.51426691 18.49517636 20.60245054 0.14458940 -0.11010784 0.11340830 -H 14.00891792 20.21934228 20.92699558 0.16075571 -0.15574540 0.20134844 -H 12.76418101 19.83961199 19.82761512 -2.66116121 0.91672310 -1.12753715 -H 18.11216778 12.50000017 16.98373861 -1.32436674 -0.88092416 -0.44412887 -H 19.33544668 12.69277841 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19.54317818 -0.22585280 -0.58775015 0.08210469 -C 16.29346324 17.99013156 20.19525696 0.35530871 -0.02696096 -0.42637909 -Br 14.49524238 20.67795066 17.47986746 0.01183553 -0.15238549 -0.14049002 -Br 16.73886089 18.66992520 12.60526787 -0.21977760 -0.12495514 0.20376060 -Br 12.50000006 15.79356975 15.23365681 0.21452347 0.36346952 -0.20399040 -N 16.09407513 16.84821617 22.39324295 0.67729830 -0.54049253 0.58441729 -N 17.11550910 19.21295171 20.26211756 -1.48849013 -1.18555412 -0.38498445 -O 18.63897712 20.66961105 20.89964335 0.73967665 1.65999791 -0.24871073 -O 14.34568137 17.99652130 21.58690294 -0.92215803 0.40095912 0.11587251 -O 14.70750063 16.41611418 13.14976272 -0.72087313 -0.25634826 0.62781367 -45 -Lattice="33.90697593 0.0 0.0 0.0 32.66580466 0.0 0.0 0.0 32.53117509" Properties=species:S:1:pos:R:3:forces:R:3 energy=-275.21436789 stress="-0.0001483572827827897 -5.887943237674786e-05 0.00011576708060275299 -5.887943237674786e-05 -0.00011873898765606056 0.00016275103918929934 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13.80622265 17.29543298 17.62677986 -1.63213713 -3.45476318 -2.43875381 -C 15.54744455 18.88019628 17.92990253 -3.13807469 -1.63680623 1.20111239 -C 18.50571327 16.15998999 14.71692882 0.13396351 -1.90233135 0.55315840 -C 20.59531300 15.50562026 13.71609259 -0.23419971 1.78204983 3.29011697 -C 14.87700217 17.99343655 17.08618047 0.06105338 0.81148591 0.45007618 -C 22.01116036 15.66798833 13.51274168 2.88435880 1.23314140 -2.11810203 -C 16.39590921 13.27571060 14.02497105 -1.68639462 -0.19751581 -1.62272435 -C 15.22957822 17.70160550 15.64934491 -0.07490087 -0.00664312 1.62406881 -C 25.28647659 16.82194684 16.12997200 0.57576377 -1.46724432 1.10287030 -C 24.03168195 17.05264918 13.97018308 0.54809758 -2.14203182 -2.32893619 -C 24.99178904 17.66662378 14.93008690 -1.63556335 0.68297956 0.99025017 -N 18.72900894 14.11693923 13.51886414 -0.37973741 -1.48906671 -0.94670605 -N 16.77749644 14.58376148 14.51786965 -0.64985681 -1.05558199 -0.06079109 -N 16.26646760 16.65059297 15.64613059 0.63130241 -1.12037428 -1.62068992 -O 18.02897994 18.17940243 15.48364028 -1.14452701 0.93706970 0.95757741 -O 14.75122846 14.97744073 15.30288931 -4.46503424 -0.98719312 0.85598622 -O 22.86151875 16.36126224 14.44391080 -1.10729867 0.96844790 1.39534433 -32 -Lattice="30.65053484 0.0 0.0 0.0 30.27787109 0.0 0.0 0.0 34.63497381" Properties=species:S:1:pos:R:3:forces:R:3 energy=-184.99152444 stress="-4.051011552496123e-05 3.490714399020146e-05 -9.331374460160892e-05 3.490714399020146e-05 4.3501302599958656e-05 -6.511654123869738e-05 -9.331374460160892e-05 -6.511654123869738e-05 -0.00011922116920207153" free_energy=-184.99152444 dataset=SPICE pbc="T T T" -Si 15.82155996 15.65096432 19.98874424 0.62969180 -0.47228468 2.09018304 -H 14.17756856 14.53145699 12.49999999 0.09260980 0.12665578 0.30584955 -H 12.50000012 15.54875743 14.26405965 0.20746106 0.19484926 0.20903847 -H 17.17642731 14.54439412 15.42405350 0.30997350 0.11331660 0.17693198 -H 16.61335707 15.75211451 14.21197211 -0.35158225 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20.82340070 0.02847654 0.84626804 0.08071304 -C 15.87773044 15.25221717 17.48662819 -0.16802358 -0.36423102 -1.78150504 -C 14.27522699 14.53679801 13.59469237 1.02289311 -1.03470581 -0.79413018 -C 13.45148621 15.05674081 14.48593268 -0.94031026 0.49273642 0.44497950 -C 16.29345345 14.99354847 14.97544989 -0.38152755 0.21136461 -0.17640126 -C 14.62794875 13.31115463 15.60092842 0.62964249 1.25750030 0.00658961 -C 15.42108957 13.85149231 14.37884930 -0.39260264 -0.11896598 -1.01216322 -C 15.34621185 15.55685616 16.09176072 0.25661092 -0.46057087 -0.14849602 -C 14.00782743 14.76171687 15.85762761 -0.68394564 -1.28839447 1.20058642 -C 15.59226208 13.87381164 20.68339090 0.23488133 0.64458678 -0.66650678 -C 17.57278471 16.31564716 19.84382147 -0.14959836 -0.48298544 -0.79234342 -C 14.97293431 16.77806413 21.22023645 -0.74179291 -0.62756479 -1.00472166 -O 16.85614210 14.53083902 17.63958316 -0.02526390 0.00225052 0.83845482 -O 15.13178561 15.78363771 18.47041280 -0.35692186 0.12875825 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14.68940101 0.27227731 0.04945774 -0.33333820 -C 15.06891857 15.47508504 17.47703218 -0.13050834 -0.04658007 -0.03207483 -C 19.32784238 16.75212529 22.38950090 -0.33859057 0.15021339 -0.49281751 -C 18.31265058 17.68085776 23.07518180 0.00408662 -0.22647512 -0.50899460 -C 16.95496958 17.21808166 22.52395553 -0.87059891 1.58758467 0.64959207 -C 17.08439556 15.76484972 22.14590951 0.46310993 -0.18661473 -1.18201469 -I 13.87400847 15.60289529 12.49999987 0.64891776 0.01223591 1.72549498 -N 14.40315256 14.99696719 19.78472618 -1.94878490 -0.43960795 -0.03989483 -N 20.33811830 14.05705360 21.81047491 3.39783622 0.30461814 0.62602648 -N 16.51433210 15.66378083 19.61627267 0.53758670 0.55483175 -0.17183959 -N 18.42188594 13.25729713 21.35145775 -2.84135514 -0.70964863 0.75024878 -N 18.54218999 15.55348596 22.03633541 -1.10269601 -0.02866696 -0.01932292 -O 14.95674820 15.05847703 21.04368442 0.19485040 0.09572581 0.70651657 -39 -Lattice="35.1632505 0.0 0.0 0.0 33.73886704 0.0 0.0 0.0 30.9559229" Properties=species:S:1:pos:R:3:forces:R:3 energy=-232.6214484 stress="-0.0005117624045659773 -6.152757986867762e-05 -9.386854610629955e-05 -6.152757986867762e-05 -0.000210540071313466 -2.7703225364652635e-05 -9.386854610629955e-05 -2.7703225364652635e-05 -0.00022674208653638094" free_energy=-232.6214484 dataset=SPICE pbc="T T T" -H 18.59360848 13.51993968 13.25975876 0.21458726 -0.34410663 0.17495216 -H 18.76096234 17.74739543 13.58148460 -1.16598086 0.68026607 0.07281933 -H 15.33984144 14.77396715 13.96989599 -1.07731631 0.16961093 -0.39176638 -H 16.65030370 21.23886714 14.18907507 0.38217136 0.74412309 -0.08162684 -H 12.88452493 20.42539438 12.58556662 -0.80682565 0.88928424 -0.57414507 -H 12.50000002 18.70396653 12.50000012 0.20504611 0.87862477 0.13034028 -H 13.57641779 16.54191549 12.60590807 1.14634260 -0.46312478 1.39002413 -H 17.80751151 15.54467050 13.56292312 0.44386561 0.31765643 -1.32294714 -H 21.02681962 12.49999990 17.27303660 1.04189117 0.85110858 -0.17033386 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2.52522357 -1.30340104 0.87477454 -C 14.24457757 19.31800885 13.29486928 -0.26213707 -0.20428832 -1.11772100 -C 14.59520617 18.03363193 13.62200807 2.83112166 -0.84102221 0.83466970 -C 21.64505285 13.37664464 17.65600626 0.23314017 -0.60441891 -0.06959438 -C 17.17789698 15.99656618 15.35408668 1.37917690 2.01755791 -1.58783552 -C 20.10205391 14.59199555 13.56628772 3.37294330 1.87062536 0.12172806 -C 20.10144875 16.88864139 14.60938128 -1.35261487 -1.43610220 -0.14949629 -C 19.91953378 14.94230823 16.18949170 1.39706979 3.04451182 -1.30941590 -C 19.54932664 15.43342164 14.72842507 0.50959069 -0.78404869 0.34929421 -S 21.76688121 14.85826168 16.58361446 -1.04393530 -0.76707892 -0.70048632 -N 16.54870090 19.20096602 14.37365564 1.40195299 -0.37331180 1.08360011 -N 14.87518335 20.47065676 13.33509836 2.69130963 1.06656585 2.18014631 -N 13.17006178 19.47671783 12.62860619 -5.90487870 -1.19096619 -2.84204616 -N 14.28923701 16.71862483 13.37014975 -3.25855748 -0.73569199 -1.73603181 -N 18.07803330 15.29006216 14.48291272 2.07196825 -1.02680279 1.67299916 -O 19.56635901 13.39077414 13.31284105 -2.30722928 -2.88235450 -0.30735212 -O 19.65458818 17.47834922 13.40965942 1.78722276 0.10182537 -1.02126223 -63 -Lattice="33.61404736 0.0 0.0 0.0 41.3625662 0.0 0.0 0.0 38.53054703" Properties=species:S:1:pos:R:3:forces:R:3 energy=-385.43825075 stress="-6.470483881373586e-05 5.642419120737179e-05 4.40091804390409e-05 5.642419120737179e-05 -8.493996743757753e-05 3.813724355151944e-05 4.40091804390409e-05 3.813724355151944e-05 -5.5658819909301234e-05" free_energy=-385.43825075 dataset=SPICE pbc="T T T" -H 12.79071343 19.53614887 15.95341425 -0.16227348 0.47537485 0.06211692 -H 14.29250235 17.33714734 22.12978041 0.09435138 -0.22778965 0.18868222 -H 13.62689143 19.67609663 22.61878430 0.03782333 0.15804742 0.20560750 -H 18.36828357 25.32776559 24.82710057 0.21450286 0.02242041 0.01247587 -H 14.62874097 27.44984227 25.01957837 -0.13897099 0.13902913 -0.02199246 -H 14.22892944 16.47627652 19.79941440 0.15218179 -0.51930804 -0.01701270 -H 12.88366098 21.17299053 20.77092322 -0.06394475 0.34133166 0.15352918 -H 17.17829823 23.24834116 24.31363942 -0.03970872 -0.09928566 0.01893002 -H 13.41516025 25.34843322 24.51688805 -0.04665252 -0.00136108 0.01368714 -H 12.49999999 21.17690302 17.91550992 -0.02383674 0.07739892 0.01744621 -H 15.48105069 14.78399620 17.89675248 0.00227908 0.02528942 0.32676804 -H 16.18813428 18.60822809 15.89596906 0.21821767 0.24521138 0.15185665 -H 12.61909456 21.75858355 24.94087858 -0.47803982 -0.36473213 -0.04891938 -H 13.79820408 22.18865455 26.03054711 0.03933871 -0.26223462 0.64550866 -H 13.91888826 16.61916143 13.80606718 -0.24929936 -0.45383734 0.07073549 -H 14.13819437 17.79718676 12.49999992 -0.02004299 0.26148437 -0.11934369 -H 15.34370369 16.52253807 12.76284222 0.08037071 -0.25271980 -0.07237486 -H 15.87027312 12.49999996 17.71771991 -0.05330728 0.06636725 0.18422143 -H 15.40272156 12.61505242 16.00469648 -0.06157305 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19.32611886 17.00252977 -0.14287855 0.39924625 -0.03967988 -C 13.39864298 18.14181470 17.49098845 0.52093515 -0.68990856 0.98664767 -C 13.96878596 17.98043203 21.32302088 -0.15188591 0.05209850 -0.88855294 -C 13.58745140 19.30481590 21.60407772 -0.18349143 0.04937946 -0.89004560 -C 17.28818793 25.35493293 24.75588726 -0.25734753 -0.28332311 -0.13347098 -C 15.18492102 26.53033546 24.86692613 -0.40093982 -0.24697040 -0.04728429 -C 13.93819012 17.49449385 20.00146512 -0.09883885 0.44044158 0.26706578 -C 13.16893634 20.15174422 20.56403538 0.04602900 -0.17311034 0.09413723 -C 16.61274793 24.16532113 24.47138733 0.04667775 -0.02843952 -0.02543747 -C 14.50141668 25.34503322 24.58708454 -0.06406843 0.18613867 0.05332207 -C 16.58020012 26.55243424 24.94422765 0.74520500 0.12782641 -0.01535391 -C 13.52850144 18.32379924 18.93335135 0.23565216 -0.52179446 0.37543896 -C 13.14429825 19.65955616 19.25324274 0.18027010 -0.68015368 -0.37019839 -C 15.21583720 24.15902988 24.38672685 -0.04219933 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19.17132401 13.68810283 0.77382884 1.51376244 -0.64165801 -O 15.83942316 15.01204333 14.80352710 0.28591935 -0.29688013 -0.93144981 -O 13.52116517 22.70638235 22.77948866 0.50927056 0.83310590 0.57137799 -O 15.16281810 21.43078976 24.10342060 0.94373626 1.04391132 -0.17687677 -40 -Lattice="33.20791667 0.0 0.0 0.0 31.37515527 0.0 0.0 0.0 36.3696432" Properties=species:S:1:pos:R:3:forces:R:3 energy=-257.78038913 stress="-0.00012968080254239096 3.8415777137771104e-05 -4.419127646778854e-05 3.8415777137771104e-05 -0.00014037181486751602 -0.00013973832041576625 -4.419127646778854e-05 -0.00013973832041576625 -0.0002006062414264384" free_energy=-257.78038913 dataset=SPICE pbc="T T T" -H 18.52524519 13.12676633 17.44714813 -0.47951927 -0.74610561 -0.15471768 -H 17.46940015 13.58086052 21.51916248 -0.07614729 -0.40920857 -0.11967632 -H 20.52980389 16.01675761 19.78773688 -0.13620610 -0.27437414 0.01153040 -H 14.06550434 13.31261235 12.50000015 -0.35539397 -0.04671511 -0.22163210 -H 20.32388758 13.84380095 14.89273206 -0.25888955 0.32053027 0.09064590 -H 17.18541169 16.58771421 16.13428657 0.00675367 0.06708137 0.12840837 -H 16.45802150 12.49999991 12.51467748 -0.00031210 0.01841838 -0.01602552 -H 18.68343476 12.73203267 13.48201834 0.22811481 -0.37387582 -0.36524935 -H 12.50000013 14.77559192 13.72726939 -0.31237817 0.05047606 -0.00856833 -H 13.13001275 16.10546678 14.64131417 -0.41566300 0.44499692 0.50290305 -H 17.67951527 16.88259894 21.58910349 -0.04996799 0.03680437 0.06860722 -H 20.70791654 16.40117448 16.09364313 0.02021777 -0.03313997 0.00900706 -H 19.35993747 16.72994783 17.18937683 -0.14872693 0.32098179 0.65097913 -H 19.85878015 17.94934293 23.31295293 0.07652033 -0.26773039 0.18128881 -H 18.53468056 18.87515536 22.71896064 -0.45370890 0.55463191 -0.25946406 -H 18.17095391 17.54437627 23.86964305 0.23493398 0.42094827 0.49984802 -H 20.20097843 15.57870585 22.41798293 0.65698894 0.33793057 0.12705029 -H 18.61701859 15.00801813 22.87050167 -0.06670939 -0.22878887 0.29768547 -C 18.64737561 13.54479258 18.43523641 0.68731964 0.41702067 0.41434641 -C 18.09731669 13.80331727 20.65074306 0.45463321 0.61251482 0.06168869 -C 14.51002750 14.91628188 13.91251235 -0.07955647 -0.16286640 0.03783948 -C 19.80528950 15.18886923 19.70762765 0.65576956 1.01370549 0.29544579 -C 14.80323415 13.81598217 13.10492260 2.62028957 -1.62847901 -0.66570838 -C 19.30311341 14.25423253 14.83964329 -0.01772902 -0.91452289 -0.33100662 -C 19.64285929 14.55573020 18.49404758 -1.01319014 -0.70461848 1.08017734 -C 18.87841105 15.32058997 15.65025353 0.13917951 0.68834457 0.25803644 -C 19.02668839 14.85074514 20.79954836 -0.25363625 -0.80630391 0.08792439 -C 17.56184767 15.75274634 15.54682009 1.11605868 0.54891913 0.74083104 -C 16.14742187 13.36000139 13.10851556 -3.03144353 0.16344489 -0.37751989 -C 18.37968261 13.60632522 14.03381129 0.76064402 -0.02384611 0.25782017 -C 16.67043627 15.12582964 14.69522707 -2.35026796 0.30626887 -0.16785376 -C 17.03582995 14.01011563 13.94373459 2.18458166 -0.38546679 -0.12682456 -C 19.86419669 15.94856841 16.63561664 -0.13629065 -0.50552528 -1.46734412 -C 18.80306229 17.87888845 23.02872453 -0.21339196 -1.26918148 -0.10331260 -C 19.16859511 15.56942602 22.09846907 -1.14914546 0.39324657 0.11092782 -N 17.91990837 13.13386621 19.50853695 0.11003015 0.32160403 -1.08469778 -N 15.36696676 15.54424589 14.66661689 1.28756018 0.93885697 0.89778567 -N 13.25766166 15.40112247 13.94530322 -1.27436884 0.18760999 -0.53653773 -N 18.63680187 16.92459521 21.92826860 0.85978017 0.51517217 -0.43521098 -O 20.45185793 14.92609383 17.46000080 0.17326710 0.10124075 -0.36942720 -49 -Lattice="35.60070912 0.0 0.0 0.0 32.89943766 0.0 0.0 0.0 34.11850094" Properties=species:S:1:pos:R:3:forces:R:3 energy=-299.82326243 stress="0.00010929488529957708 -1.9666221308526536e-05 6.031523537757517e-05 -1.9666221308526536e-05 -0.0001444536057981155 -0.0001686630715314455 6.031523537757517e-05 -0.0001686630715314455 -8.105646925190733e-05" free_energy=-299.82326243 dataset=SPICE pbc="T T T" -H 20.21084582 16.84445451 16.73748332 -0.34156911 0.24640762 -0.32923322 -H 16.02335869 16.40399157 15.15885065 -0.08188518 -0.09958786 0.66794131 -H 16.25666011 14.01527000 18.81754844 -0.21147039 -0.03864337 0.21713376 -H 23.10070918 18.09379519 12.59840386 1.04836999 -0.85504621 -1.15129010 -H 23.03862688 19.99154069 13.71523990 -2.26206593 -0.14811788 0.68448193 -H 21.14914523 16.39996073 12.49999997 0.66172968 -0.30888527 -0.49598077 -H 20.78053620 20.39943779 15.29309672 0.21828467 -0.76381374 -0.58142445 -H 20.05559149 12.76914392 20.95313835 -1.16457328 -1.35002444 0.59335908 -H 21.64228198 13.26115369 20.46210113 -1.30582532 0.72334937 0.40424579 -H 20.65989572 14.28784447 21.61229448 0.06712575 -0.01460269 0.09827132 -H 17.78575079 16.97474714 20.45146707 1.71294921 -0.47499477 0.53120670 -H 19.61895947 16.96701511 20.15302470 0.26579367 0.38496571 -0.51254569 -H 19.04231485 16.18868943 21.61850097 -0.38645974 0.18927993 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18.12785420 1.15416912 2.30417010 -0.62022903 -C 22.17830655 18.19289159 13.08546969 -1.73803113 0.33929356 0.60895462 -C 22.04400038 19.38576598 13.79671931 1.30879827 0.60428796 0.91373011 -C 18.46970022 16.19044330 17.46608152 2.48460161 0.82761621 -1.64105653 -C 17.82115107 16.49822181 16.28276934 -3.88979876 -0.99818747 1.49857492 -C 17.89755589 15.38649356 18.40139212 -1.69345682 -2.60209737 2.52283354 -C 15.85731699 15.23486136 17.02975707 -0.10741399 -0.75476794 1.27405782 -C 21.13510218 17.30598098 13.09521325 0.13839180 -3.20744543 -2.34329027 -C 20.92874302 19.49939109 14.63290236 2.04405500 3.61112928 0.55771832 -C 19.98670340 17.35298802 13.86869024 0.66931665 2.62772447 1.22963712 -C 19.99897105 18.50538788 14.71485602 -0.50542958 -0.21011568 -1.32692257 -C 20.57926190 13.64815340 20.72506572 2.38192753 0.85538375 -0.85733544 -C 18.79453142 16.39658657 20.54723907 -2.23921998 -0.33825497 0.66812794 -C 13.70503909 15.75344270 15.84272529 1.06386328 0.29433246 2.04475788 -C 14.56211014 13.34666986 16.18004911 1.12156382 -0.76767689 1.18773371 -C 13.53478333 14.43906739 18.16606453 0.33150081 -0.28166860 -1.02904665 -C 19.98309100 14.37487697 19.51500293 -0.75543673 -2.19609782 -1.14127081 -C 18.56168213 15.05971232 19.78249164 1.91077125 0.78547837 -1.49654633 -C 14.43476427 14.71100000 16.84924188 -1.54132902 -0.44013932 -0.69505686 -N 18.93390072 16.62903985 14.21395617 -0.25660883 -2.60623174 0.24049054 -N 18.95683897 18.47118036 15.49415158 -1.65589334 -0.18510251 3.65223922 -N 18.42039823 17.24360529 15.32705759 2.25108701 2.16826211 -4.00759897 -O 19.81078748 16.54048608 17.56193950 -0.16335161 -0.22708103 1.36934519 -38 -Lattice="33.91978907 0.0 0.0 0.0 35.90201485 0.0 0.0 0.0 31.33317113" Properties=species:S:1:pos:R:3:forces:R:3 energy=-226.53542928 stress="-0.00024807869796623114 -2.249614651223851e-05 -0.00012755516298693453 -2.249614651223851e-05 -0.00032384868388662485 0.00012121232296039256 -0.00012755516298693453 0.00012121232296039256 2.398572635569443e-05" free_energy=-226.53542928 dataset=SPICE pbc="T T T" -B 17.72497709 16.18797400 15.70221232 -2.23239586 0.12178043 -1.78949800 -H 14.18894660 19.18655372 15.77989822 0.19535456 0.12379784 -0.45874155 -H 17.13882549 19.55319264 12.50000014 0.24976668 0.69649136 -0.95069505 -H 15.21353759 17.16875889 16.39559660 0.45722099 -0.25117130 0.35346615 -H 18.36654446 17.60148121 13.49296651 -0.03932192 -0.07316696 -0.58743624 -H 13.17289933 23.40201501 13.98027722 -0.64440276 0.25266411 0.50434497 -H 14.11204603 23.03916340 12.63646519 0.07587481 -0.02336966 -1.07462536 -H 21.11240972 13.74228064 15.59768706 0.65955389 -0.59235358 0.41086516 -H 20.91161068 15.22261119 14.62502709 0.89504645 0.83555446 0.20281804 -H 19.79863524 14.08657666 14.53565831 -1.50617106 -1.50482225 -1.51523540 -H 20.04909930 16.31762085 17.96845442 -0.33681436 0.74652751 0.96387804 -H 20.73087146 14.70839166 18.13836105 0.18879522 0.03829228 -0.20627832 -H 21.41978916 15.93896445 17.07745027 1.84307059 0.55498882 -0.82727016 -H 18.46051618 12.65514681 15.57711620 0.23461786 0.35087132 -0.03395927 -H 19.37326039 12.50037251 17.07135064 -0.11502390 -0.14007165 0.33369522 -H 17.58178843 12.49999984 16.97396244 -1.94008778 -1.42787635 1.37390411 -H 17.23842790 14.13820734 18.58534284 -2.81167472 -1.45872352 0.88208168 -H 18.92732880 14.15219980 18.83317099 -0.05253417 0.37189543 1.02422163 -H 17.97246231 15.71953133 18.63973785 0.14206931 0.35438896 0.18471234 -C 15.04641072 18.84428976 15.19734344 -0.25161867 1.50674671 -2.59698913 -C 16.74846096 18.99970779 13.31365617 -3.15347387 1.41630423 0.44913980 -C 15.67859180 17.71175604 15.57808628 1.14842225 -1.29253856 -0.78782577 -C 17.34692340 17.87376855 13.75779823 0.90507098 -0.57167588 1.62141970 -C 15.50900201 19.44873106 13.93831114 1.97305036 -2.46560747 2.22941348 -C 16.82397387 17.23089450 14.87005468 0.21778426 -1.47542156 2.69998748 -C 20.43557527 14.48783445 15.24872733 -0.81613580 0.87683389 0.22725830 -C 20.53079287 15.53015395 17.43552825 -0.82429312 -0.55732146 1.19814760 -C 18.46027671 12.92576543 16.64631461 1.21872546 0.52137276 -1.61119435 -C 18.07796914 14.67400076 18.38749893 3.11889945 -0.04424118 -1.62972446 -C 19.58681735 15.16074161 16.33372643 2.00391423 -0.60944990 0.51014699 -C 18.36174820 14.40951708 16.88204721 -0.09464801 -0.07694594 0.94171008 -S 13.51933706 21.12044412 13.85797508 -1.15890416 2.54874455 2.17597523 -N 13.81772809 22.77644214 13.54857443 1.12795444 -1.78727037 0.99228917 -O 12.49999991 20.71218543 12.90962151 0.51866622 -0.61961938 1.02901791 -O 13.42396174 21.05074287 15.36692420 -0.36469362 0.10019030 -3.74117349 -O 19.06033473 16.36295683 15.81404260 0.00560489 0.94331054 -0.55987709 -O 17.23295867 14.98737365 16.22105673 -0.04885481 0.87792048 -1.10224387 -O 14.92096279 20.49869123 13.33992246 -0.78841429 1.73297100 -0.83572557 -45 -Lattice="32.15111426 0.0 0.0 0.0 34.58062923 0.0 0.0 0.0 31.54849069" Properties=species:S:1:pos:R:3:forces:R:3 energy=-276.15090994 stress="-6.130716097389705e-05 -0.0001758228626874743 -0.00016002404271258232 -0.0001758228626874743 -0.00022860938378760796 -0.0001696250129179266 -0.00016002404271258232 -0.0001696250129179266 0.00024124128075655416" free_energy=-276.15090994 dataset=SPICE pbc="T T T" -H 12.49999988 13.56681044 13.75625276 -0.89519719 -0.30535979 -0.03298117 -H 13.27370455 20.41005484 16.51282706 -0.46214405 0.47239875 -0.36777226 -H 18.25949680 20.81109677 13.00388404 0.24506443 -0.68523578 0.45554535 -H 18.21988856 19.01489555 12.80431965 -0.34075206 -2.19843833 -1.22663340 -H 18.83863450 18.75042636 15.39248211 -0.02185749 0.68504341 -0.81569084 -H 18.08276405 12.66885904 12.50000007 -0.62621535 -0.70471770 -0.45749510 -H 19.21477424 14.54009712 12.79302119 1.49609937 0.44317424 -0.12519968 -H 15.48273495 12.50000010 12.84711675 0.67959250 0.88617881 0.37246874 -H 18.18316266 16.55456366 13.93597442 -0.41422084 0.01966924 0.31114021 -H 18.37430136 22.08062913 17.15980332 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15.60595667 16.86200966 14.64246753 0.06572646 3.43669335 2.10082031 -C 18.40393922 19.79331589 13.44684189 1.35923335 2.62354183 4.16483486 -C 18.78932884 19.70531234 14.80095075 -1.62663250 0.19801888 -2.03830196 -C 17.46083354 13.50385329 12.80695773 -1.28587199 -2.90415044 0.13354272 -C 18.19827722 14.57944953 13.05266116 -1.24950365 3.23520169 1.66544412 -C 16.08051451 13.41536353 13.12215996 -0.09935684 -0.46891298 -1.18364593 -C 17.55528516 15.68671505 13.71261331 2.37607871 -0.32814539 -1.29456964 -C 15.42245322 14.57804866 13.54709290 0.69723449 -0.95308075 -0.25761879 -C 16.20635654 15.68638550 13.91249256 -1.88430350 0.52143993 0.90946134 -C 13.89642405 20.53767465 18.19468057 2.09696067 1.60453022 -0.27500799 -C 17.30194370 20.18285457 17.39624727 0.40280071 0.83924231 -0.16213445 -C 13.84363449 18.10977870 16.00851087 -0.32847729 -1.84848367 -0.56094519 -C 15.97827718 20.48296222 16.67459731 -0.22362076 -3.62000523 0.18304497 -C 14.60481920 18.35133927 17.32795141 -0.36459703 0.69602765 -1.20993247 -N 18.34384139 21.09916897 16.84980059 -0.10747301 -0.51284836 -0.30724400 -N 14.46221004 16.90097304 15.46652010 0.26568140 -2.91421679 -2.74094107 -N 14.80037256 19.76718815 17.33534417 2.08689781 1.83881166 2.25234739 -O 13.25884849 15.56372662 13.21802195 -0.27951760 0.19929597 -0.22644235 -O 19.65111438 21.89661557 15.14723171 -0.78933666 0.13146582 0.18748274 -O 16.25988654 17.93910497 14.71348287 0.20972146 -0.87021029 -0.92430002 -O 13.45481339 13.43275379 13.82473886 -0.89178472 -2.13195221 0.54555776 -O 13.01367373 21.03829462 17.21434466 -1.68202450 0.98966741 0.32607902 -49 -Lattice="34.17534486 0.0 0.0 0.0 33.57613912 0.0 0.0 0.0 39.07825575" Properties=species:S:1:pos:R:3:forces:R:3 energy=-317.19162267 stress="0.0004148832852573354 4.984065362289926e-05 7.790355843394916e-05 4.984065362289926e-05 -2.103976525582316e-05 3.5562708418220355e-05 7.790355843394916e-05 3.5562708418220355e-05 9.853445490995397e-06" free_energy=-317.19162267 dataset=SPICE pbc="T T T" -H 16.35481839 12.50000006 19.51140693 -0.01136377 -0.20361990 0.58146005 -H 17.89853853 16.41622356 19.67591115 -0.04482381 0.62037574 -0.63069721 -H 15.09595076 15.36700312 21.98568656 -0.12773667 0.32855244 -0.37444623 -H 19.37423779 15.96007055 22.35151452 -0.36144836 -0.04940228 0.01800804 -H 15.90006655 12.77001937 17.16151301 0.52434559 0.44496131 0.75758941 -H 17.64974168 16.65320495 17.17381093 -0.15704680 -0.11581211 -0.08456065 -H 14.62094798 17.31336792 23.33168588 1.08128538 -0.07949324 0.19023123 -H 19.83622864 20.28628523 25.37327464 -0.82893486 0.39297069 0.14832335 -H 18.22902916 21.07613906 25.70869816 1.39879547 -1.19845294 -0.21741392 -H 16.19599257 13.69716905 15.25366489 0.27248443 0.66854228 0.72020856 -H 14.34733573 13.82035218 12.63488482 -0.06199645 0.16283565 0.27069283 -H 14.35591819 14.08199727 14.32161410 -0.76052686 -0.03566819 0.02561606 -H 15.11834005 16.14164528 13.05860292 0.68598429 -0.22188542 0.71594249 -H 16.52190233 15.16790904 12.49999996 -1.47249945 -0.27629910 1.15487531 -H 15.85539459 18.67369781 26.57825579 0.63920952 -0.55917690 1.45590211 -H 16.11084572 20.33181582 25.82584110 -0.72616905 -1.24171938 0.17237929 -H 14.47163351 20.70092571 23.73390821 -1.09234184 -0.70352659 0.23549002 -H 12.86508848 19.79307290 23.60394956 -1.17417653 -0.73708316 -1.01002159 -H 12.50000011 19.92209224 25.95277509 0.11952696 -0.02411947 0.54673093 -H 14.10749316 20.91747535 26.20273485 -1.11653627 -0.60205952 -0.45553590 -H 14.04132252 18.04381817 25.34817077 -0.76885555 -2.06284577 0.01848987 -C 20.50326063 18.27516046 23.89224822 0.24853019 0.09939288 0.26110834 -C 16.64399136 15.53314222 14.56659842 0.31861923 0.31957940 0.74708046 -C 19.08743692 18.39491949 23.97876240 -2.10152390 -2.12218217 -0.36693327 -C 18.23914574 19.18377913 24.81251340 2.04360483 -0.28259276 -0.87030633 -C 16.61910282 13.45698651 19.08536680 -0.19331461 0.29040034 2.13186470 -C 17.40510841 15.65859006 19.05807533 0.77012778 1.67065933 1.05634720 -C 15.91540786 16.02015203 22.28645001 1.26138403 -1.38153735 -0.15384711 -C 18.34008604 16.24191672 22.60600228 0.01549180 -0.38340251 -1.26308095 -C 16.38259986 13.59366758 17.75882454 -0.54919533 -1.26333221 -1.62557161 -C 17.25652290 15.76384085 17.67140023 1.57291361 2.65034516 1.57607178 -C 15.69741017 17.04902466 23.16615586 -0.64105489 1.70788331 1.33322497 -C 17.10632294 14.58254599 19.84621731 -0.64227832 -1.65541923 -2.59998109 -C 17.24104010 15.57786094 22.00968647 0.11203428 1.22722016 0.37095178 -C 18.12067759 17.37732912 23.37875760 0.75865332 1.33134317 0.98062052 -C 16.76969306 14.71431152 17.02511817 -1.03486380 -2.19923949 -2.51335591 -C 16.80036475 17.76054334 23.77033657 -0.13326745 -1.49732602 -0.72603992 -C 15.72233665 15.23636306 13.36687291 1.10176799 0.27538984 -1.95744147 -C 15.85984593 19.22355611 25.67492595 -0.50693823 1.40090697 -2.58579861 -C 13.69630976 20.01140678 24.19517074 3.98054884 0.69175298 0.29866775 -C 13.52552155 20.12197838 25.64646409 0.01837673 1.24430172 1.45403885 -C 14.40008743 18.99607642 25.17414748 0.69640703 3.15929568 -0.28266939 -N 21.67534475 18.09185723 23.83983295 -1.34492623 0.35123874 -0.00722880 -N 18.82159170 20.21332126 25.54389383 -1.93887901 0.57618624 0.49020726 -N 16.63011070 14.57435610 15.62136040 -0.92029749 0.41849002 -1.94105054 -N 14.88708814 14.04864408 13.46715084 1.14246187 -0.31034067 0.08960533 -N 16.91056452 18.76175896 24.74705849 0.41745617 0.70994706 -0.05614023 -O 17.35671920 16.54600239 14.52180028 -0.60302287 -0.57094135 0.52530374 -O 17.46956961 14.52070478 21.14148095 0.13400900 -0.96509337 1.39508853 -16 -Lattice="30.22376787 0.0 0.0 0.0 31.84151692 0.0 0.0 0.0 32.03518721" Properties=species:S:1:pos:R:3:forces:R:3 energy=-83.16764948 stress="-5.136512974387799e-05 2.6484782919134207e-06 -6.303187719065237e-06 2.6484782919134207e-06 -4.0491796695676765e-05 6.410657768100171e-05 -6.303187719065237e-06 6.410657768100171e-05 2.75929191738709e-05" free_energy=-83.16764948 dataset=SPICE pbc="T T T" -H 15.53317878 16.95792805 14.98586901 0.08285489 -0.07795386 0.03106553 -H 13.85634933 17.13458797 15.59111877 -0.08673096 -0.07054961 0.00820605 -H 14.31779917 17.84279744 14.01161938 0.00087661 -0.19108099 0.11715901 -H 12.71845983 14.14516913 12.87032002 0.01157563 -0.09783601 -0.10459020 -H 12.50000002 12.82211939 14.05822961 -0.34145873 -0.11725945 -0.14014589 -H 13.32308963 12.50000010 12.49999999 0.33740766 0.13734639 0.23836432 -H 15.16834888 14.83448893 15.35413911 0.09621078 -0.45815747 0.09866031 -H 13.40398959 14.57724896 15.48413886 -0.37607110 0.08504214 -0.03670106 -H 17.03138818 18.92896730 18.15362781 0.09290026 0.20872692 0.53497544 -H 17.72376785 18.73775708 19.53518722 -0.34430414 0.32521048 -0.32279564 -C 14.47153931 16.98511784 14.68789916 -0.13839060 0.45847041 -0.47810903 -C 13.18417968 13.24363930 13.30268965 -1.03686710 -0.15201032 -0.05195594 -C 14.23694938 14.71437891 14.76803934 1.10227916 -1.93906483 0.58217073 -O 14.11626950 15.80387844 13.96531956 -0.44717975 1.94308699 -0.67240660 -O 14.38821934 13.55417943 13.95855950 0.79298891 0.48157746 0.40825796 -O 17.12314844 19.34151682 19.04224738 0.25390847 -0.53554825 -0.21215499 -22 -Lattice="31.59964719 0.0 0.0 0.0 30.62670732 0.0 0.0 0.0 29.70099806" Properties=species:S:1:pos:R:3:forces:R:3 energy=-121.50137618 stress="-1.861154982096216e-05 -2.370157541122947e-05 -1.901244819362677e-06 -2.370157541122947e-05 -2.5519015487558912e-05 -6.514762395414428e-07 -1.901244819362677e-06 -6.514762395414428e-07 -4.144885098051233e-05" free_energy=-121.50137618 dataset=SPICE pbc="T T T" -H 15.16154896 14.64298894 12.50000006 -0.03045853 0.10541937 0.51771258 -H 15.79751872 15.48299867 13.92460932 0.07100867 0.03201659 -0.10858673 -H 12.50000010 12.93799984 14.34132918 0.17752743 0.10428672 -0.16907068 -H 13.75655944 12.49999995 13.14194971 -0.06698401 0.10599050 -0.01215573 -H 12.65441999 13.87575929 12.82274982 0.08927049 -0.08441816 0.03667845 -H 18.34241747 17.21711836 13.55161944 -0.05176825 -0.01973506 0.17122151 -H 19.09964709 16.47940827 14.99789914 -0.08536384 0.01209302 0.03323985 -H 18.40212785 18.12670737 15.09382891 -0.05549299 0.01608520 0.04908832 -H 16.33378843 13.96272934 16.78097866 -0.00174338 0.05627437 -0.05114030 -H 17.60995756 14.08372934 15.52955889 0.00491263 0.02744749 0.01206837 -H 18.03734785 13.60108949 17.20099800 -0.04342205 0.18429940 -0.08323600 -H 16.93979825 17.47417812 16.83121820 0.24109836 -0.02993645 -0.12683060 -H 15.71887889 16.22163828 16.46163858 0.12838296 -0.16724017 -0.17454659 -C 14.17723922 14.27490921 14.31225933 0.20958686 -0.05104653 -1.07385850 -C 13.21709974 13.34213976 13.60712942 -0.40173138 -0.30463485 0.10372437 -C 18.27650756 17.12530838 14.64881915 0.51948979 0.12542035 -0.54552400 -C 17.38242778 14.25033924 16.59589808 0.01974527 -0.75093293 0.15299396 -C 16.78386821 16.49640854 16.33613850 -0.87708946 0.31663706 0.96297029 -N 15.12050892 14.84268916 13.50247973 -0.00772364 -0.08802868 -0.36608666 -O 14.12511940 14.51133912 15.51121882 -0.14224238 0.14337734 0.99894702 -O 17.00156797 16.58070825 14.95575907 -0.00247544 0.11277580 -0.44932000 -O 17.62703780 15.59171888 16.99231819 0.30547289 0.15384962 0.12171108 -50 -Lattice="35.38793129 0.0 0.0 0.0 33.98124156 0.0 0.0 0.0 35.54971601" Properties=species:S:1:pos:R:3:forces:R:3 energy=-329.82879904 stress="-4.450961839924509e-05 0.0001628214371707302 -8.13673900290132e-05 0.0001628214371707302 -1.8353219999750979e-06 9.220431635448315e-06 -8.13673900290132e-05 9.220431635448315e-06 -0.00017118345533156842" free_energy=-329.82879904 dataset=SPICE pbc="T T T" -H 18.56098836 17.57590213 21.25273862 -0.29148170 -1.43238811 -0.76343707 -H 22.88793124 21.02065433 15.41369137 0.07087597 0.87621164 -0.80784737 -H 21.82189812 21.48124151 13.08583447 -0.63076959 0.25677471 0.45427009 -H 22.24129748 19.15317170 16.66812140 -0.42788565 0.40771011 -0.27267095 -H 19.57449022 20.22569105 12.50000003 0.01519450 0.43938007 -1.05194639 -H 14.78348311 18.78548243 18.18600007 -0.57836712 -0.23924740 -0.05875391 -H 13.73149688 15.48465031 21.00916406 -0.21014791 0.99055959 -0.59996788 -H 15.40028095 16.97652332 16.54757338 0.95183211 0.24352583 -1.23156916 -H 14.75700126 13.92832916 19.52671886 0.36726127 0.67246569 -0.22355730 -H 20.17286263 16.22559973 17.11545877 0.61782268 0.92978595 0.12764369 -H 12.50000005 18.58790292 20.09855026 0.88552467 0.15389666 1.16075090 -H 13.08381422 17.66431283 21.58314337 0.08501007 0.12255239 -0.75129938 -H 14.06632581 19.00421051 21.02839432 -0.02156019 0.19761544 -0.44579873 -H 16.13644936 14.65837196 16.19672684 -0.37647401 0.53742695 -0.66228119 -H 15.50267593 13.60249391 17.37889389 0.90792731 -1.61309216 0.28039661 -H 17.62723498 13.98105037 21.88037810 0.97125525 0.33690249 0.11787195 -H 19.23557894 14.03805119 22.77286403 -0.32391633 -0.14528901 0.64597677 -H 19.35396325 12.50000005 20.76681951 0.10488604 0.42355082 0.33224468 -H 20.57915713 13.89782080 20.93447624 -0.66915444 -0.57489074 -0.45782956 -C 19.96564824 15.00052500 18.72275990 -1.40500161 -1.52929096 1.80004782 -C 17.91029348 13.76763153 18.78354778 -0.48634754 -1.57604117 0.51828270 -C 18.71274137 15.92249657 21.95359417 0.16203512 -4.09575296 2.97909576 -C 18.74250828 17.25159026 15.62861180 1.87773093 0.70784521 1.65702455 -C 18.30945732 15.52700215 17.17495761 0.95459954 -0.28662747 -1.90295978 -C 21.95549110 20.60805545 15.03323333 0.24016200 -1.48239521 0.86494872 -C 21.27472214 20.87480582 13.83578559 0.14231749 -0.52328580 -1.87826993 -C 21.60871096 19.51871437 15.83581759 -0.93858402 -0.40616580 -0.07522265 -C 20.17816551 20.07671185 13.36195693 0.53009123 -0.29242864 3.37853723 -C 14.63897013 17.71606490 18.40012632 -0.47769641 -1.02635302 1.36042516 -C 14.08903212 15.91822988 20.04112432 0.06511201 -0.40721315 0.27832781 -C 15.20175926 16.73122463 17.54919765 -1.54579848 1.89303039 2.32530502 -C 14.75305798 15.00566670 19.25163018 -0.08432874 -0.19915244 -0.31330875 -C 20.42396230 18.81227800 15.50237831 -0.32600803 -0.69556676 0.03272270 -C 19.70703678 19.10280844 14.31076143 0.23925526 1.10389394 -1.07404697 -C 14.03548416 17.27014945 19.64349292 1.25047038 0.32086726 0.31339941 -C 15.31481556 15.47072514 18.05825501 0.23673753 -1.54899366 -0.86794785 -C 13.42326800 18.19430228 20.65633384 -1.58215481 0.40532475 -0.46996109 -C 16.09938440 14.48364721 17.25967721 -0.80669256 0.49760093 -0.77033611 -C 18.70984310 14.31910188 21.86721795 -0.78521735 0.84563116 -0.50392695 -C 19.50590240 13.59773008 20.77961883 0.37613156 0.92211095 -1.30608766 -S 18.27267935 18.10423024 14.18756638 0.24126970 0.12301473 -0.36752104 -N 19.87195126 17.76389655 16.20857769 -0.65566432 -0.74696827 -0.47257486 -N 18.00303605 16.25229437 16.15476822 -1.87093516 0.77898862 -1.27158967 -N 19.60140133 15.53753362 17.59701131 -3.16003150 -0.60029444 -2.33682150 -N 17.48986611 14.52869784 17.63339360 1.35833906 -1.08390420 2.29092496 -N 19.16919685 14.05804337 19.38126009 -1.63674886 0.06294624 -1.20548076 -O 20.94925650 15.42727129 19.18827668 5.89433927 1.26057964 3.41235449 -O 17.18969116 12.84248849 19.19913391 0.65730376 1.08761458 -0.13705055 -O 18.80082228 16.43488408 23.04971598 0.42369442 0.46089532 1.31541535 -O 18.48665035 16.60599152 20.91659580 -0.33621284 3.44663928 -3.36590137 -20 -Lattice="29.6768955 0.0 0.0 0.0 32.33417426 0.0 0.0 0.0 27.92027008" Properties=species:S:1:pos:R:3:forces:R:3 energy=-117.94133507 stress="-0.0001322684136373088 7.814954255010935e-05 -2.1897504647447668e-05 7.814954255010935e-05 -1.5041244321719664e-05 -2.398744277070405e-05 -2.1897504647447668e-05 -2.398744277070405e-05 -5.5375655123278154e-05" free_energy=-117.94133507 dataset=SPICE pbc="T T T" -H 12.50000009 16.87932266 13.52642575 0.99151426 -0.18110805 0.22804220 -H 17.17689541 18.85044205 13.19643580 0.52851962 0.22484757 -0.78164264 -H 17.09029764 18.72899942 14.95003286 0.57542031 0.17735777 0.36229616 -H 15.96897128 19.83417438 14.14853767 0.26970251 0.64383859 -0.26035147 -H 16.36668560 14.26293957 12.76534432 -0.06106133 -0.67661174 0.09480747 -H 15.14690080 12.98761184 12.50000012 -0.44963606 0.24899961 0.09863773 -H 16.59353549 12.49999988 13.20999416 0.62779513 0.19014280 0.10802314 -H 13.59589275 14.48481377 15.42026996 0.13638177 0.28234247 -0.56039299 -H 13.44493737 14.07262838 13.74149224 -1.09474701 -0.43313435 -1.40325596 -H 16.13705231 14.34257800 15.14024612 -0.87191186 -1.25996374 -0.59665006 -H 15.10985720 12.81581487 15.21713156 0.39359095 -0.08904830 -0.30660647 -C 15.44795747 17.90934718 14.00398103 0.06298867 -0.48879124 -0.31096470 -C 13.59890852 16.93740550 13.73050310 -2.62762882 0.67698839 -0.17179963 -C 14.44793512 15.97596500 14.10187062 -0.88705633 -1.97006358 -0.35865965 -C 16.52587039 18.91149964 14.04287927 -0.62895389 -0.80072532 1.11646063 -C 15.90253599 13.34854335 13.21079687 0.81961966 -0.34813066 -0.97721653 -C 14.10901281 14.51875139 14.41866684 1.83994091 1.41070575 2.61077636 -C 15.38155274 13.67036765 14.57138346 -0.01030264 1.25023318 1.11855465 -N 14.20848323 18.16323899 13.73203258 0.23745228 0.45415137 -0.38037086 -O 15.69289899 16.53809559 14.22455591 0.14837188 0.68796949 0.37031262 -46 -Lattice="30.74078363 0.0 0.0 0.0 37.81684321 0.0 0.0 0.0 39.6525743" Properties=species:S:1:pos:R:3:forces:R:3 energy=-298.85341469 stress="3.535601460200761e-05 2.5209767434898774e-06 -6.453269175053488e-05 2.5209767434898774e-06 8.219679296920622e-05 0.00013284496680130312 -6.453269175053488e-05 0.00013284496680130312 2.2618885789199005e-05" free_energy=-298.85341469 dataset=SPICE pbc="T T T" -H 12.93967993 20.84956849 25.80209941 0.32537212 0.08635217 -0.20128885 -H 13.02808367 23.58206231 25.59861311 0.25279040 -0.32921468 -0.48059278 -H 14.79443526 16.78580644 21.72759280 -0.05397937 -0.23740469 0.34698343 -H 15.34974415 17.88801048 19.91096245 0.01720716 -0.74298672 0.14249114 -H 14.72167060 20.70331411 21.06928195 0.02270497 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19.33895578 12.49999980 0.26126960 0.19467125 0.43410274 -C 15.55980361 19.59713136 18.64133301 -1.41092794 1.08551753 2.11732375 -C 17.48320311 18.33994899 15.74889858 -0.56936296 -0.35920995 -0.19346007 -C 13.99646200 19.49450402 23.51936297 1.18469286 0.09890483 -2.48087827 -C 13.34035377 21.43449635 24.97043822 -0.34794142 0.96244680 0.17174024 -C 13.36859840 22.85785426 24.83565475 -0.65660810 0.24414621 0.47604628 -C 13.80102347 20.95628421 23.77799569 -0.11301013 -2.13265842 1.15785178 -C 14.51127821 18.89280022 22.27442678 -0.26409778 1.22773859 0.24876502 -C 14.53928460 17.53050479 22.47200168 -0.87339165 0.29935166 0.77946072 -C 13.78934505 23.16859639 23.55597974 -0.34821607 0.50515097 2.54654852 -C 15.22519233 18.95338016 19.90605941 -0.25969235 0.19769063 1.25449720 -C 14.81760182 19.61154525 21.06847541 0.73123513 -0.88967146 -1.93684587 -C 13.13359464 13.49924481 25.37187771 0.64123115 -0.82430593 -0.27755497 -C 12.93922528 14.63674974 26.14815021 -0.38603508 0.51471246 -0.57660394 -C 13.68733391 13.57876342 24.07761491 -0.17883340 0.55235179 0.22802761 -C 13.17019585 15.89877797 25.57358559 0.31257642 0.36830289 0.31143375 -C 14.01546903 14.85137545 23.57223690 0.23264974 -0.03265115 -0.61072452 -C 13.77554551 16.03391003 24.29441734 -1.08847335 -0.59989890 1.54678445 -C 13.96088631 24.56494702 23.01784395 0.92650784 -1.51985817 0.27121534 -C 16.77221981 19.40274863 16.63378424 -0.05851248 0.49579502 -0.90371566 -C 17.57674393 19.64795304 13.55815730 -0.70874263 -0.39455347 0.22869319 -N 13.77344315 18.50056014 24.37140916 -1.11442557 -0.16952206 1.51118016 -N 13.99974635 17.31083432 23.74305345 1.36733381 0.52250021 -1.80091132 -N 17.76890180 18.49123564 14.43420004 -0.19838577 1.79854262 -1.50179271 -O 15.37734046 20.79529640 18.55365404 0.47272654 1.83449487 -1.00197593 -O 17.78092329 17.23597625 16.14969769 0.20070575 -1.94962988 2.34510713 -O 14.10428100 22.00028511 22.92998772 0.31248330 -0.49881944 -1.23410360 -O 15.95113225 18.80850194 17.65689283 1.41426876 -1.87892501 -1.23501686 -36 -Lattice="31.06082168 0.0 0.0 0.0 32.40420325 0.0 0.0 0.0 32.02200593" Properties=species:S:1:pos:R:3:forces:R:3 energy=-216.04762727 stress="-8.716705024085694e-05 -2.9054218739477442e-05 1.1717372327294418e-06 -2.9054218739477442e-05 -3.5943777516392034e-05 -3.3290462054906053e-06 1.1717372327294418e-06 -3.3290462054906053e-06 -0.0001079983740579121" free_energy=-216.04762727 dataset=SPICE pbc="T T T" -H 18.56082170 14.36899617 13.61766127 0.46408299 -0.29676218 -0.14536095 -H 17.39417196 16.13523620 12.55175725 -0.22158432 0.31930520 0.07680360 -H 17.93766645 13.59845792 16.00209412 0.10221218 0.13330501 -0.33356984 -H 13.55685127 16.80311308 14.02861889 0.27220956 1.16548665 -0.09665918 -H 16.91351972 19.02493611 13.00812079 0.38408874 -0.04917261 -0.02585190 -H 15.44990057 19.90420310 13.40411580 0.31112995 -0.48682900 0.29404698 -H 16.47573204 19.20457789 14.69869217 0.28557079 0.16511683 0.87749771 -H 17.45453867 13.65765230 18.32997675 0.33392849 -0.13869236 -0.06944972 -H 17.49372717 15.38906461 18.62274915 0.51962909 0.71770904 0.31022830 -H 16.37671480 14.29586799 19.52200585 -0.11792805 0.28676854 0.15107080 -H 14.33858537 13.44726930 16.46796307 -0.36962138 -0.02723215 -0.49320110 -H 15.64697247 12.50000015 17.20423449 0.01027923 0.29054857 -0.08324157 -H 14.40533632 13.24884962 18.20464006 -0.30846137 -0.10000948 0.49302479 -H 13.82914317 18.31291078 17.34369417 -0.21930618 -0.14424099 0.72316365 -H 15.30042192 18.69184909 16.47759657 0.34543373 0.18820879 0.05375492 -H 13.53491674 19.50954454 15.14934554 0.03493542 1.13441238 -0.23188485 -H 12.49999998 18.16015056 15.45922858 -0.51304668 -0.17728026 0.00123053 -H 15.27011525 16.51856626 18.51698303 -0.02860546 0.35693393 -0.03938302 -H 13.86312091 15.57202036 17.97998455 -0.18020363 -0.06150510 0.26021461 -H 15.34379432 17.51863158 12.50000008 -0.34973924 -0.15696205 -0.35924281 -C 17.79745200 14.86573446 14.18895627 -0.25471910 -0.10311629 0.33573180 -C 17.10446240 15.90989834 13.58334489 -0.17093972 -0.04302432 0.23039027 -C 17.44512755 14.43172585 15.48293511 0.30758976 -0.23225867 -0.43729977 -C 15.71229928 16.14817066 15.53063797 0.57952453 0.14162940 0.21190385 -C 16.06045879 16.60550382 14.24140576 0.15533683 -0.59294346 0.09859312 -C 16.40299940 15.05954465 16.11430916 -0.06636995 0.45614595 -0.13085999 -C 16.08763173 19.03189459 13.71802528 -0.99891926 1.05122900 -1.16364565 -C 16.84912722 14.53595591 18.56266178 -0.45311037 -0.75497906 -0.37061433 -C 15.00730219 13.39557488 17.31513182 0.46755350 0.05915429 0.10891311 -C 14.39834981 18.07188280 16.45886434 0.14727310 -0.53788926 -0.82967932 -C 13.52369539 18.44524144 15.24766943 0.80542798 -0.96676702 -0.04273035 -C 14.86137596 15.91455742 17.69164048 0.05253877 -0.16702426 0.05942438 -C 15.31587778 17.72955605 13.57084125 -0.09367317 0.07281992 0.43611565 -C 15.81931562 14.71481415 17.44322433 -0.64601973 -0.61030089 0.42445348 -N 14.75847146 16.64887555 16.42551630 -0.22680783 0.18038842 0.05867545 -N 13.89175402 17.79996812 13.98526365 -0.35968918 -1.07217251 -0.35256267 -9 -Lattice="28.61393607 0.0 0.0 0.0 28.14889701 0.0 0.0 0.0 26.77165359" Properties=species:S:1:pos:R:3:forces:R:3 energy=-45.87169557 stress="4.019911984974585e-05 7.893992981675644e-05 2.7425784042497995e-05 7.893992981675644e-05 -5.1727374450526e-05 3.835493490681199e-05 2.7425784042497995e-05 3.835493490681199e-05 -0.00011519382919708624" free_energy=-45.87169557 dataset=SPICE pbc="T T T" -H 14.67791710 15.64889710 13.83786697 -0.22287741 -0.45124513 -0.97958428 -H 16.11393609 14.65560669 13.96478790 -1.20488888 -0.53447864 -0.04315919 -H 15.19543848 14.32716142 12.49999990 -0.57867788 0.63541546 0.10504001 -H 12.50788798 13.90647784 13.15587355 -0.74914059 1.45967987 -0.36146930 -H 13.29500557 12.49999991 12.81354094 1.03771829 -1.65009343 -1.86835969 -H 12.49999998 12.63369028 14.25178913 -1.30238526 -1.20296956 2.06989080 -C 15.04089661 14.62560081 13.55937993 0.99444297 -0.39103597 1.12263693 -C 13.10609465 13.14986449 13.59987313 1.07484388 1.69731843 -0.11348246 -O 14.25334266 13.62783726 14.27165369 0.95096487 0.43740896 0.06848718 -40 -Lattice="33.64625416 0.0 0.0 0.0 33.2283068 0.0 0.0 0.0 36.47917365" Properties=species:S:1:pos:R:3:forces:R:3 energy=-254.62376825 stress="-6.69640716305227e-05 -3.435918317951279e-05 1.2151912434147536e-05 -3.435918317951279e-05 -8.344010782859129e-05 -1.8334308227099554e-06 1.2151912434147536e-05 -1.8334308227099554e-06 -1.9746200006465607e-05" free_energy=-254.62376825 dataset=SPICE pbc="T T T" -H 19.32905904 14.55684771 21.76348704 0.05383341 0.09928760 0.13913856 -H 18.11704594 15.04802688 19.51161269 0.10666706 0.15726966 -0.00780020 -H 17.27840632 12.49999990 13.09514164 0.14393001 -0.23164570 -0.14851519 -H 15.64577365 12.91981131 14.75466826 -0.35722072 0.15131883 0.07036469 -H 19.84729884 15.46653906 14.82387144 0.40808014 0.20416608 0.14179121 -H 19.81109849 20.08532787 15.35842266 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18.70243087 17.14194485 19.69102310 0.57983485 -0.33739324 0.89399376 -C 17.48813520 13.26765287 13.82982964 0.91890901 -0.25594879 -0.86761794 -C 16.52144299 13.55789648 14.75665637 -0.75308131 -0.08783302 0.22550455 -C 18.92073315 14.91968354 14.81254465 -0.07962534 0.36432465 -0.26450711 -C 18.69528676 13.97292900 13.82723634 0.30271660 -0.26130381 -0.14983861 -C 16.66832336 14.62242909 15.63777871 -0.39263872 0.60081663 1.01649623 -C 17.90087885 15.30059989 15.70687318 -0.02556500 0.60579804 0.33556790 -C 20.45008494 19.83703865 16.17013571 0.55764855 -0.60768888 0.77268212 -C 18.16096977 17.74063852 18.43047833 -0.70200336 0.55768161 0.58783368 -C 13.43937410 15.39601464 17.22772970 -0.06366739 -0.89386762 0.35531086 -C 14.34762984 14.63145755 16.28503051 -0.43632507 0.12112843 0.35996915 -S 19.57896289 18.10542851 20.86315550 0.00139307 -0.67348018 0.28101681 -Br 20.09703244 13.62286280 12.49999997 -0.75090403 0.09520557 0.64014299 -N 19.19296398 17.22834708 16.44633449 0.11439229 -0.99572983 -1.08817839 -N 19.17604563 18.10009404 17.47798777 0.83872664 1.76195596 -0.19006726 -N 20.43159127 16.77272818 23.18495385 -0.22003622 0.18376811 -0.95685288 -O 19.33891369 20.21621151 18.27647457 -0.23737105 -0.05257721 0.14707438 -O 20.21209253 15.86980510 23.97917368 -0.09872185 -1.09018794 1.01908007 -O 21.12086003 17.76744413 23.37662783 0.93100927 1.29225730 0.61166681 -O 17.37914354 16.81904313 17.66106872 -0.92875445 -0.67336329 0.94403603 -O 15.68364352 15.09046108 16.48555069 0.49072458 -0.23827257 -0.64267420 -47 -Lattice="36.73457577 0.0 0.0 0.0 39.75228148 0.0 0.0 0.0 30.47638211" Properties=species:S:1:pos:R:3:forces:R:3 energy=-305.79638271 stress="-4.369013945856225e-05 0.0002838796510292956 3.51958949268922e-05 0.0002838796510292956 0.0003996508447865625 7.578994626657831e-05 3.51958949268922e-05 7.578994626657831e-05 -6.785700065059893e-05" free_energy=-305.79638271 dataset=SPICE pbc="T T T" -H 20.45079110 16.90813125 17.97638214 0.70056015 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22.32069179 15.29168991 -0.42047627 0.35882924 -0.55236634 -H 21.31253723 19.38320927 17.77928345 -0.26164649 -0.02469454 -0.04179890 -H 20.09096565 20.59314310 17.52095680 -0.65701590 0.29777878 0.11137365 -H 20.47889048 20.28461928 15.05703365 -2.13891593 1.19413907 -2.04498669 -H 21.64663342 19.15288614 15.28262440 0.56913572 -0.16661483 0.23647827 -C 13.96127968 14.32908711 15.66824450 -3.98435913 -1.02475599 -3.93869465 -C 19.58042594 17.23191239 17.47794548 0.35235244 2.00545759 -1.01140643 -C 16.21464321 13.60305064 15.44117595 -0.75988546 0.38043986 0.12645963 -C 18.29047221 18.69264337 16.44337806 0.03118994 0.07216773 -0.90300999 -C 19.58022170 18.57773383 16.85615993 -1.14122539 -1.36402991 2.12524522 -C 14.22899833 18.09674554 16.22814776 -0.39593102 -0.77379516 -1.52500984 -C 16.37238222 17.24617114 16.25605681 -1.53552076 -1.25695082 -0.08727174 -C 23.39065590 25.86228495 15.84038821 0.81055625 -0.73906579 0.42846921 -C 23.02089484 25.14205073 13.55364439 0.62550222 1.50421062 -0.20336607 -C 13.62139339 16.81919268 15.94596206 -0.77856345 1.62585955 0.95632767 -C 22.85630484 24.63050526 16.29573889 -0.21087596 0.26828712 -1.33845372 -C 22.32964931 24.00509056 13.98505647 0.67417666 -1.32042299 -0.16409008 -C 23.56899308 26.10533716 14.47082471 -1.56495208 -2.33406777 1.46926499 -C 15.85226618 15.91045036 15.94468784 -0.35524919 -1.06041376 0.19292989 -C 14.43584559 15.70967192 15.82607193 1.14381048 0.28185830 1.08990988 -C 22.37730581 23.68690893 15.35376054 -1.91032562 -0.11231319 0.77838120 -C 23.51176024 20.89934737 16.38257250 -2.52752935 0.35957730 2.27101485 -C 21.55350062 22.46129879 15.84643625 2.01374936 0.20792171 -1.18952419 -C 20.50154359 19.69171560 17.08540724 2.56169480 -0.16059136 -0.79469365 -C 21.22494400 20.06487742 15.71821754 2.73361128 0.18581654 2.39251004 -N 18.44597959 16.57194184 17.35041523 0.56591521 0.05737305 -0.90275434 -N 16.63949181 14.77210919 15.76736132 1.50578548 1.28033642 0.11527732 -N 15.57246736 18.35202753 16.29640327 -0.94923806 -1.58421044 0.32475757 -N 14.82762865 13.33928591 15.35695904 3.94689551 -1.26261210 0.04048513 -N 17.70728805 17.42879511 16.58068849 -0.93343632 1.81215705 0.01949821 -N 22.23327835 21.19916623 15.78138502 -1.50159321 -2.22531028 -2.12301436 -O 12.79094953 13.98069493 15.26728625 0.43308144 1.73193998 1.83972817 -F 24.23457584 27.25228151 14.24274099 0.17720646 0.25481881 -1.43591808 -28 -Lattice="33.79228835 0.0 0.0 0.0 31.00246906 0.0 0.0 0.0 30.9487008" Properties=species:S:1:pos:R:3:forces:R:3 energy=-185.74025805 stress="0.0001519963884371268 5.7938799502422504e-05 -0.0001382392784444755 5.7938799502422504e-05 -0.00016724239794873932 0.0001261221998727595 -0.0001382392784444755 0.0001261221998727595 -7.814874987845035e-05" free_energy=-185.74025805 dataset=SPICE pbc="T T T" -H 18.24837909 16.05405723 12.83945074 -0.27218232 0.36528190 -0.97499445 -H 12.49999995 16.90618582 13.36025084 0.21475291 -0.50791650 -0.16707395 -H 20.95500081 15.46280635 16.00406651 0.38617529 -0.23954755 0.87675705 -H 16.36602529 17.57762738 13.79624561 -0.45268447 -0.39900841 -0.82048227 -H 17.70354839 13.17799011 18.44870067 0.23314901 0.30759310 0.41307497 -H 15.21452366 14.77577675 16.64367990 0.12823337 -0.30821130 -0.41238711 -H 14.90903968 13.44417265 15.45986208 1.37581720 1.39970464 0.28322324 -H 16.11159977 12.49999990 17.20575783 -0.99058967 -0.65427231 0.36006930 -H 17.24116513 12.60862480 15.92026299 0.11223813 0.10269890 0.09882745 -C 13.91601984 15.47644248 14.04893556 1.19930885 -0.40211647 0.21757217 -C 14.49500812 17.37555917 13.00584396 -0.71421974 3.91564370 -1.46197409 -C 18.68432056 14.32541381 17.18721429 1.47772507 2.38005759 1.71076962 -C 18.67515035 15.77089804 13.76345082 -0.06763084 -0.01273423 2.76362509 -C 17.87335025 15.22309867 14.92711764 0.47978919 1.03051841 -3.00851872 -C 20.00477383 15.97501209 14.18414332 -2.72027751 -1.49711445 0.79640691 -C 18.84250699 14.96711345 15.89738200 -0.01739392 -0.29350436 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Properties=species:S:1:pos:R:3:forces:R:3 energy=-262.14947842 stress="-0.00046775619508528034 2.9282832735740297e-05 -0.0002165960390975642 2.9282832735740297e-05 -0.00025706476717551164 0.00013226823887505326 -0.0002165960390975642 0.00013226823887505326 -0.00013385330132511695" free_energy=-262.14947842 dataset=SPICE pbc="T T T" -H 14.10321330 13.54486887 18.28553979 -0.46535905 -0.78366451 0.94482377 -H 16.20365291 15.35215546 18.70972363 -0.30096900 -0.06154124 0.04385945 -H 14.14379217 13.17109591 15.73377038 -1.02916863 -0.84835026 -1.26643262 -H 15.11582976 21.38469845 13.27728114 -0.27938988 0.13366128 0.38744771 -H 16.64249195 21.61812338 17.21621976 0.43032624 0.16585476 0.62795648 -H 16.25728116 19.32240204 12.80680048 0.16866908 0.48575007 0.75463142 -H 17.87978361 19.57993597 16.79089428 1.38435107 -0.91482839 1.80475755 -H 14.71829153 12.49999991 12.49999985 0.26871407 -1.39117145 -0.56856157 -H 15.21596429 23.46104304 16.47446263 -0.29895531 -0.39678288 -0.62663675 -H 14.44015495 23.14935573 14.90953313 -0.08191136 0.62108921 0.59302993 -H 18.29062090 17.93116494 13.51894395 -0.19348261 0.35138377 0.10521267 -H 18.98528322 17.95965005 15.10057316 -0.47194117 0.45056864 0.25394937 -H 13.40370949 15.60277336 14.72946208 -0.23227937 -0.21991495 -0.77041887 -H 13.80877994 16.11557891 13.06205857 0.08270613 1.43700460 -0.59728084 -C 17.16443703 16.48641530 16.23317777 0.29594182 -0.25275935 1.57444032 -C 13.66561635 14.15943231 13.10088035 -4.50670305 -2.49994247 -0.89547120 -C 15.78133167 14.02411630 13.41762190 1.28921306 -3.15269676 -0.66798047 -C 16.45509532 16.28520068 13.85033442 0.42311309 1.45000770 0.79237499 -C 14.69010874 14.06109504 17.58552068 2.20575741 1.63051828 -0.52544066 -C 15.73013471 15.02393183 17.78451543 0.16347008 0.30961839 1.57553414 -C 14.62866553 13.95175944 16.22785214 -0.44658818 0.34075940 -0.04972577 -C 16.15749768 15.53218831 16.57418394 -0.97825490 -0.61051455 -0.74518012 -C 15.65495447 20.96906539 14.14350576 0.23494790 1.14445626 -1.58821587 -C 16.59644535 21.15869228 16.24278599 1.73900207 -1.33363886 2.16639428 -C 16.40157223 19.82567180 13.79482324 -0.47082953 -0.04320582 1.42264347 -C 17.30778165 19.95296922 16.02127654 -1.78618855 1.34956394 -1.45658074 -C 15.82837446 21.76672987 15.33519506 -1.72333072 0.77019024 -2.30925859 -C 17.22534090 19.25643798 14.81941225 -0.46969975 2.54452944 -0.60002950 -C 18.00475751 18.06058226 14.58390804 3.09208807 0.10541296 -1.68141159 -C 13.99699739 15.38919353 13.81653397 -0.79613506 1.08507156 0.51925935 -C 15.41085253 15.18770201 14.21823058 1.35789933 2.19792645 0.82538982 -N 14.78975053 13.46219300 12.69701466 -2.82317076 3.35407201 0.28649987 -N 15.25998135 23.09471401 15.51419656 0.68508369 -2.17683714 -0.85021397 -N 17.24703930 16.95432780 14.89400380 -3.06878857 -4.53167693 0.27332645 -N 15.41124924 14.89319114 15.61806533 0.20960743 -1.31851019 0.15386259 -O 17.88712157 16.79934686 17.19563945 0.59591203 1.12197448 -1.29849078 -O 12.50000000 13.74939802 12.92860298 1.25711351 0.46890027 0.03033760 -O 16.75510158 13.35282863 13.51224354 4.46964591 -0.89726023 0.97654539 -O 16.54341815 16.61405902 12.67235461 0.06958343 -0.08501773 0.38505329 -24 -Lattice="33.36498606 0.0 0.0 0.0 28.53099177 0.0 0.0 0.0 32.21565957" Properties=species:S:1:pos:R:3:forces:R:3 energy=-169.79718223 stress="0.00011362868964415239 -3.57011825396872e-06 -6.442707293310668e-05 -3.57011825396872e-06 -7.830460036132367e-06 -4.368098316467457e-05 -6.442707293310668e-05 -4.368098316467457e-05 -0.00020464928506838442" free_energy=-169.79718223 dataset=SPICE pbc="T T T" -H 17.49537219 12.64707994 12.65340775 -0.26349372 -0.00237356 -0.69795692 -H 20.86498621 12.61675977 15.30050600 0.30878992 -0.00301748 0.28877751 -H 15.94265683 13.20431903 14.57779922 -0.07318406 -0.02993188 -0.04136494 -H 20.42401321 13.04880800 17.78061277 0.43050968 -0.17289243 0.12722848 -H 14.15726172 15.69725152 19.53817126 -0.17740624 -0.01850592 0.11053423 -H 13.31106629 14.14251618 19.25779483 -0.15692744 0.15689886 -0.03766231 -C 13.14102964 15.58475953 17.68163950 1.15292953 -1.41083490 2.44936240 -C 18.64564544 13.55388074 18.59579202 0.34316867 -0.14446261 2.12781802 -C 17.21556842 13.89105486 18.35351705 1.36804542 -0.78602210 -2.14365270 -C 15.17897033 14.41137656 18.27207103 0.78125221 -0.20489012 1.62809577 -C 17.87857039 12.76520452 13.64204739 0.06702019 0.08744053 1.78462916 -C 19.79667740 12.72465485 15.18628055 -0.66538704 0.00475416 -0.71788395 -C 17.00797548 13.05243058 14.72780017 1.11177897 -0.08181310 -0.67005208 -C 19.26441745 12.62701096 13.88991113 -0.70892064 0.37760231 -0.04256168 -C 18.94107570 13.01176080 16.26162380 -0.01222234 0.31863560 0.04946155 -C 17.54045963 13.22903029 16.01060776 -0.16672771 -0.46296664 -0.21737573 -C 13.89452080 14.94662795 18.78139932 -0.32990924 0.46296650 -0.68671593 -N 12.49999985 16.03099166 16.84671366 -1.34535219 1.11226029 -1.90410881 -N 16.27453801 14.39595299 19.08021599 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14.24009926 14.61310895 14.15175926 0.20188064 1.48647425 0.90654311 -N 14.86223915 14.16435944 15.39618889 -0.17532281 -0.75756378 -0.32348743 -O 12.99043996 13.18543956 21.30454644 0.14639989 -0.24774446 0.55235881 -13 -Lattice="31.93484694 0.0 0.0 0.0 27.78766899 0.0 0.0 0.0 28.94534846" Properties=species:S:1:pos:R:3:forces:R:3 energy=-64.60454463 stress="-4.720294193422798e-05 0.00011613687129393419 -1.5974886705824037e-05 0.00011613687129393419 -2.290693767686764e-05 1.0170988509283833e-05 -1.5974886705824037e-05 1.0170988509283833e-05 8.812034713719874e-05" free_energy=-64.60454463 dataset=SPICE pbc="T T T" -H 18.08054782 14.91929896 15.67056879 0.44809473 0.06627179 -0.09432107 -H 19.43484688 14.71095897 14.93089907 -0.33472485 0.30827069 0.39445191 -H 15.43895860 12.74911008 16.26209854 0.70306760 -0.11181216 -0.26967018 -H 13.83014935 13.61744945 12.50000010 -0.03052427 0.05111266 0.09021652 -H 14.34812905 14.50389915 16.44534836 -0.78609992 0.48123638 -0.17657915 -H 14.80108909 15.02427883 14.79607916 -0.09427082 -0.24559263 -0.01059794 -H 13.01792995 12.59497994 15.59413889 0.10004649 -0.02632312 -0.35363625 -H 12.50000006 14.04014935 14.67800906 0.16142677 -0.14318669 0.24736474 -C 14.56671893 14.14199922 15.42225881 -1.94839637 1.28401299 -0.03725432 -C 13.34896945 13.35303977 14.85846912 0.14759764 0.63678219 -0.37403067 -S 13.68313920 12.50000002 13.24310969 -0.06420027 -0.03449144 0.53111330 -O 18.98962721 15.28766897 15.59229883 -0.18904325 -0.44120222 -0.30245810 -O 15.69376866 13.39487967 15.57039878 1.88702652 -1.82507845 0.35540121 -55 -Lattice="35.00292982 0.0 0.0 0.0 36.91498202 0.0 0.0 0.0 37.76778245" Properties=species:S:1:pos:R:3:forces:R:3 energy=-360.39995477 stress="-6.03394773990201e-05 1.8564245423297093e-05 2.6351776359661633e-05 1.8564245423297093e-05 -0.00014567867672632564 3.096063152839635e-06 2.6351776359661633e-05 3.096063152839635e-06 -0.0001214492069562472" free_energy=-360.39995477 dataset=SPICE pbc="T T T" -H 17.90336505 18.78087807 21.17053557 -0.58315874 0.11748364 -0.31722761 -H 17.71111741 24.20653987 14.80745395 -0.10518235 0.11942901 -0.11059759 -H 22.50292994 19.96223317 18.85711085 0.10995850 0.01003362 0.00803730 -H 21.41414666 18.91411346 20.83806012 0.02685727 -0.10011592 0.16824120 -H 21.11555102 20.95768626 17.07851418 -0.15591964 0.07649003 -0.13531168 -H 15.75823465 24.37580503 13.88088675 0.15482526 0.23390298 -0.12168135 -H 12.76594934 21.55215923 15.04641260 -0.16488742 -0.09764464 0.02772997 -H 14.86223525 14.29424075 19.18287874 -0.26910853 0.09105482 -0.02779643 -H 17.21808154 16.23692010 23.09267247 -0.09955014 0.28861497 0.02467056 -H 17.74834372 14.77155590 25.26778251 0.21232445 0.17826524 0.31443907 -H 16.54476133 13.45953616 25.23090983 0.00299901 -0.12699270 0.03736194 -H 16.03089067 15.14056064 24.96217846 -0.17739672 0.28070271 0.24529785 -H 13.73608319 24.05409281 12.49999994 -0.00799426 0.13512046 -0.10029514 -H 12.49999988 22.87669794 12.97821862 -0.13868382 -0.01236163 -0.02310499 -H 12.64492041 24.41498216 13.85596643 -0.16528880 0.16901000 -0.00054636 -H 14.35796869 19.29428167 16.54861557 0.11806086 -0.38058249 -0.15338927 -H 13.08155255 20.38184650 17.12467849 -0.04893894 -0.00108556 0.08019105 -H 17.57886269 13.57511770 18.70258925 0.23573125 -0.06430595 -0.21482180 -H 16.17197523 12.49999986 18.53591172 -0.10331458 0.00737182 -0.11292610 -H 16.98400120 12.64744420 20.10439715 0.10546067 -0.16918094 0.11874931 -H 18.05404251 14.56780181 20.84163144 0.26971985 -0.24038261 0.06730986 -H 17.84270392 16.31340019 20.84275994 0.05103848 0.28874857 0.03759002 -C 18.39509181 21.06116892 16.94206711 0.37665873 -0.60421745 -0.19442292 -C 17.13956332 19.85665041 19.24287400 1.22075842 0.09015428 -0.61707660 -C 17.05836142 14.24200531 23.31877081 -0.26389528 -0.71790423 1.01217788 -C 14.88888613 20.45186463 18.28475106 -1.58300474 0.82609435 -0.10309991 -C 16.02300556 15.25003940 20.47267155 0.02638371 0.37216484 0.54436324 -C 16.33726711 20.50927333 18.21435078 1.38506835 0.06467562 -1.18448659 -C 16.91761464 21.14540670 17.11725788 -1.25908162 0.47607774 0.30351223 -C 21.41985144 19.94392813 18.94158302 -0.51739720 -0.10579477 0.22108711 -C 20.81277007 19.35437040 20.04925128 0.58463440 0.05849444 -0.10480686 -C 20.62901799 20.50673395 17.94048563 -0.20676562 0.18195011 -0.37248142 -C 15.46723849 23.50938936 14.46472719 -0.52620072 -0.47776146 0.05160743 -C 13.78260068 21.92656168 15.11917223 0.31301385 -0.16070604 0.29272021 -C 19.42548145 19.32146365 20.16184912 -0.70022148 -0.36850660 0.60605510 -C 16.36555578 22.95044670 15.37609777 0.02713233 0.64803038 -0.57088359 -C 19.22377987 20.49092658 18.03105957 0.46763042 -0.04166200 0.81943105 -C 18.61271272 19.89071666 19.15948273 -0.14535770 0.61444829 -0.66391804 -C 16.00028691 21.81994051 16.14193851 1.09144878 -0.36648661 0.62857908 -C 14.17833121 22.99434673 14.31623447 0.05901673 0.22138619 -0.28194133 -C 14.66721538 21.35530455 16.03672351 -0.40307279 0.20638189 -0.34223261 -C 16.83023088 14.41888972 24.80203815 -0.02076114 0.10336237 -0.18326925 -C 13.20767441 23.62167735 13.35492090 0.21723633 -0.17834907 0.00124502 -C 14.15883387 20.28519644 16.96366009 0.49525491 -0.01762688 0.14198154 -C 16.68758799 13.19248210 19.20359324 -0.09445028 0.24660951 0.30993970 -C 17.39314624 15.37311395 21.15634395 -0.17683332 -0.59642981 0.18844010 -N 15.79530030 14.29414883 19.56615262 0.61791701 -1.23208459 -0.87735181 -N 17.26725646 15.35219903 22.61449722 0.37194812 1.32377196 -1.10332539 -O 18.92873108 21.24872066 15.85016237 -0.13853709 0.31200201 -0.58168423 -O 16.60204783 19.21054631 20.13792059 -0.90872367 -0.78122197 1.54835480 -O 17.04947768 13.12264671 22.82139895 0.02685026 -1.11679411 -0.87645512 -O 14.26755297 20.78037548 19.28712273 0.03683242 -0.26746099 0.55107722 -O 15.12539358 16.03253883 20.75937396 -0.71495607 0.99903110 0.49828149 -O 18.88452237 18.72155864 21.26248124 0.79113652 0.07575653 -0.11785637 -O 17.55423043 23.60042687 15.54689350 0.28278579 -0.59096045 0.64451904 -22 -Lattice="31.55331375 0.0 0.0 0.0 30.6554235 0.0 0.0 0.0 31.37451914" Properties=species:S:1:pos:R:3:forces:R:3 energy=-131.45685268 stress="-0.0003181475708623697 7.892669157590046e-06 -0.000149536004264231 7.892669157590046e-06 8.857191408094726e-05 6.692356423629572e-05 -0.000149536004264231 6.692356423629572e-05 -0.00048453122453651526" free_energy=-131.45685268 dataset=SPICE pbc="T T T" -H 12.49999985 18.15542350 17.44019129 -0.12646006 0.33324972 0.44899743 -H 13.93387961 18.11695615 18.87451916 0.88387931 -0.84836301 0.34915804 -H 15.45182151 17.31855527 18.60451068 2.08412970 -0.20178565 1.44552109 -H 14.62669099 16.68173054 15.35550415 -0.64976089 0.15334916 -0.71580920 -H 16.99061256 14.39505207 12.49999998 0.62116544 0.14610367 -1.16254782 -H 16.45224961 12.89582712 13.25766261 -1.03223247 -0.51611128 -0.19224698 -H 15.88174550 13.84095712 15.92542480 -0.40490466 0.63742340 0.71952453 -H 18.29925848 12.50000000 14.29383748 0.02681087 0.83407372 0.09547571 -H 19.05331390 14.08096027 13.89453617 -0.41302137 -0.36647422 -0.31386408 -H 18.09617410 13.65058143 16.49778984 -0.17421411 -0.66542079 0.14459466 -H 18.56601051 15.04069636 15.67494758 0.21634511 0.73065003 0.26402604 -C 16.10570240 16.00235424 16.52938523 -0.03409742 -2.02269700 -1.78724853 -C 14.27649654 17.43170352 17.17023144 -5.02345855 1.09471644 -2.31836610 -C 16.91334796 13.85493017 13.41382301 -0.91898135 1.17268003 1.07073421 -C 16.46487693 14.72245873 15.55725799 -1.88258115 -0.28151919 0.67256738 -C 18.11325328 13.61334766 14.26012399 2.38795625 -1.77254168 -0.60547035 -C 17.86546006 14.21822055 15.60501378 1.11515270 1.42264908 0.83043767 -N 13.15132020 17.89241407 16.71411997 -0.05002426 0.17800174 -1.66445624 -N 14.48685901 17.34851696 18.44751635 -0.25430998 0.86734758 3.39388153 -N 15.02417376 16.80703979 16.26259546 2.95795077 -1.95016773 -1.70134599 -O 16.72738946 16.03906043 17.56577439 0.99568656 0.37278856 1.56900171 -O 16.08929373 14.79098188 14.19097299 -0.32503045 0.68204743 -0.54256470 -15 -Lattice="29.2944982 0.0 0.0 0.0 30.09359799 0.0 0.0 0.0 34.25170686" Properties=species:S:1:pos:R:3:forces:R:3 energy=-77.33570924 stress="0.00011753567462866327 -3.6384634030480545e-05 6.161626547184729e-05 -3.6384634030480545e-05 7.486494213110416e-05 5.031367263351345e-05 6.161626547184729e-05 5.031367263351345e-05 -5.686664554779653e-05" free_energy=-77.33570924 dataset=SPICE pbc="T T T" -H 13.81860940 15.80367886 12.70960002 0.26173259 -0.30788455 -0.24391807 -H 15.47006886 12.78121992 12.62782989 0.20006619 -0.15396038 0.11103351 -H 15.59328885 12.50000007 14.39277924 -0.03307787 0.24209988 -0.08421534 -H 16.79449832 13.54018949 13.56547961 -0.24262167 0.17282106 -0.00796689 -H 12.49999988 14.55578914 14.14518941 0.15682049 -0.02012491 -0.00872712 -H 13.41130953 13.28558953 15.02007904 -0.53205039 -0.14257056 0.09197478 -H 12.96028968 13.04290964 13.30338966 0.37981796 0.23678557 -0.04098622 -H 14.99292887 15.21017894 14.45886928 0.01424270 -0.47488165 0.22457453 -H 15.38849863 17.59359792 20.24589724 -0.05713878 -0.39451591 0.41840766 -H 15.10855894 17.31285806 21.75170674 0.11534891 -0.22261811 -0.51858823 -C 15.73157851 13.24681965 13.59293955 -0.61916917 0.91237689 -0.43308548 -C 13.28709969 13.78937953 14.04673938 1.03433289 -0.04797384 1.55668880 -C 14.69728908 14.42513899 13.73347944 -1.56429324 -1.57369423 0.24780289 -O 14.41370926 15.05379907 12.50000012 0.94393469 1.15662715 -1.41335133 -O 15.30193895 16.86230814 20.89855632 -0.05794529 0.61751359 0.10035651 -13 -Lattice="31.87258697 0.0 0.0 0.0 28.58061867 0.0 0.0 0.0 27.92601909" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.37391163 stress="8.885804358380513e-05 2.221009814899928e-06 -2.6876512514892893e-05 2.221009814899928e-06 7.828161912472216e-05 -9.527969514607962e-06 -2.6876512514892893e-05 -9.527969514607962e-06 4.3157339273540353e-05" free_energy=-72.37391163 dataset=SPICE pbc="T T T" -H 19.37258705 16.08061872 14.39250921 -0.39123319 -0.60316638 -0.37936010 -H 18.65142738 13.61568955 12.50000003 -0.20758659 -0.27422558 -0.54196725 -H 17.02414791 13.42381957 12.56594007 0.05595340 -0.09364934 0.12065959 -H 17.37520788 12.49999995 14.89677911 -0.01064323 0.61937336 -0.24013352 -H 19.10937717 12.78293978 14.56716914 -0.19236525 -0.45711314 -0.17236214 -H 12.49999992 14.84242887 13.58593959 0.36584389 -0.33417154 0.30617309 -H 12.81797966 14.14463935 14.94116891 0.19388349 0.11132201 -0.53522924 -C 18.15791766 14.60959886 14.67115921 -2.23287002 -0.32158933 1.73781823 -C 18.08482744 13.11207962 14.30750938 0.68175543 0.65565745 0.16954903 -N 17.91230750 12.99764968 12.85270984 0.22605629 -0.05901372 -0.00449208 -O 17.36521773 15.20524896 15.42601906 1.57575031 -0.47567076 -1.17114582 -O 19.20749725 15.17334899 14.01616951 0.47964137 1.01604809 0.50064569 -O 13.16411977 14.26652940 14.02815927 -0.54418589 0.21619889 0.20984451 -51 -Lattice="32.64144157 0.0 0.0 0.0 39.42707444 0.0 0.0 0.0 32.16897526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-302.56987724 stress="-0.0001377394459106565 1.2845362822560544e-05 3.988598957840941e-06 1.2845362822560544e-05 -2.9198322702175837e-05 -3.3691248080406396e-05 3.988598957840941e-06 -3.3691248080406396e-05 -5.083253552865725e-06" free_energy=-302.56987724 dataset=SPICE pbc="T T T" -H 16.69532670 17.31598195 13.34214554 -0.23493205 0.38852224 0.09231509 -H 17.54357690 22.96517282 15.94586058 0.21467197 -0.17577344 0.03801558 -H 15.59375018 26.92707454 13.85889155 -0.13474299 0.17706602 -0.03778591 -H 14.36515505 25.87034655 15.75615402 -0.14508151 0.07524963 0.03599675 -H 17.90227958 18.94706385 16.38682742 -0.22442266 0.22003402 0.09199301 -H 15.20910768 19.92037323 18.44385260 -0.04764454 0.19759768 -0.10199653 -H 15.94541112 14.32313857 16.28160399 -0.39545986 0.01974128 -0.11450747 -H 15.82109260 13.84628230 18.77871137 -0.40822970 -0.06960767 0.13375369 -H 16.68976949 12.49999990 17.99220759 -0.20426148 -0.37862732 -0.03732894 -H 17.40845407 13.32941188 19.39363259 0.07634162 -0.00958148 0.07201552 -H 19.64423646 17.49042941 14.66155027 0.13310437 -0.00602540 -0.22107661 -H 19.94110417 16.97526303 16.34120892 0.17298812 -0.14867746 0.12014230 -H 20.14144167 18.67715399 15.88497500 -0.01830297 0.15912677 0.02533498 -H 16.12422029 21.55195822 19.66897521 0.12275645 0.00407496 0.07252417 -H 14.49797993 22.21288019 19.54515329 -0.34021631 0.19394221 0.33682577 -H 16.97575585 22.88302217 17.94146328 0.13601320 0.08360794 -0.26751634 -H 16.07677595 23.96151825 18.99764183 0.06055563 0.23242720 0.34369574 -H 13.51707099 19.91642540 16.90465335 0.11752532 -0.19311253 0.03522779 -H 12.93187620 20.95081796 18.20961646 -0.50962882 0.11001314 0.27783331 -H 13.22922864 24.12504796 16.38738620 0.12817661 0.27965670 -0.06731455 -H 13.26910016 23.46196657 18.00549916 -0.01049565 0.07515324 0.24055460 -H 12.49999990 21.95428313 16.01851292 -0.31778804 -0.08008959 -0.11873455 -H 14.20673503 21.85525533 15.58085305 0.09649809 0.03874990 -0.15763205 -H 15.58892349 15.64052093 14.24033582 -0.44367134 -0.11573187 0.17320077 -H 16.88395180 14.52705658 13.75858837 0.12279704 -0.17820149 -0.21194847 -H 18.41891852 15.54083982 15.33650684 0.33134400 -0.15214398 0.05353985 -C 17.48191624 14.43847538 17.57854545 0.26452535 -0.62842941 1.24129622 -C 17.13806836 17.15605075 15.99686063 -0.24790890 -0.24893635 -0.08445796 -C 17.09343543 23.85393359 15.51789901 -0.15914637 0.52719834 -0.30328232 -C 17.21745952 25.52497326 13.93071973 -0.11761071 -0.86168196 0.94430181 -C 15.99057284 26.04709852 14.35262227 -0.14733470 0.13971312 -0.08977093 -C 15.30084384 25.44609348 15.40879503 0.47622718 0.18959000 -0.65642172 -C 15.85259845 24.31601575 16.02395656 -0.34863579 -0.59986085 0.83296336 -C 16.79806727 13.45645775 18.50013737 0.01273625 0.09667380 -0.15200272 -C 19.54965331 17.77743525 15.71097945 -0.25639010 -0.19216592 0.08030657 -C 15.37749280 21.92480154 18.96057545 -0.46185521 -0.29667817 -0.87984959 -C 15.96897628 23.16278881 18.25748068 -0.49665013 -0.21589524 -0.52003999 -C 13.68915373 20.86537160 17.42304802 0.63014252 0.19517152 0.00027168 -C 13.73773921 23.39248187 17.01893685 0.86638509 -0.07358294 -0.30055979 -C 13.51682650 22.00347669 16.41701994 -0.17683164 -0.22959126 0.37299217 -C 16.66891749 15.53093653 14.12692667 -0.18212369 0.29751744 0.37720771 -C 17.35547113 15.72139572 15.48224517 0.20654300 -0.31557039 0.38527230 -Br 18.15670003 26.36690571 12.50000005 0.07575238 -0.03317564 -0.05424069 -N 17.76009118 24.44339753 14.50792797 -0.20629047 0.32950353 -0.15527992 -N 18.14797530 18.03063513 16.04324186 1.40230783 0.09594548 -0.26823073 -N 15.03110280 20.83528401 18.02459821 0.47027514 -0.09475140 -0.04997696 -N 15.18572498 23.69250929 17.10509695 0.28175956 -0.01048598 0.19878267 -N 16.85123397 14.73021602 16.44249262 -0.40121391 0.63665149 -1.54426047 -O 18.56498963 14.91881346 17.88522323 1.18057218 0.75485911 0.05003122 -O 16.01106122 17.51978168 16.31914004 -1.48322105 0.05224506 0.34653662 -O 17.13782551 16.47494844 13.18598672 0.54009170 -0.26165405 -0.57871601 -49 -Lattice="32.22821433 0.0 0.0 0.0 33.57770433 0.0 0.0 0.0 39.32509375" Properties=species:S:1:pos:R:3:forces:R:3 energy=-299.92031984 stress="-1.7229579836345595e-05 6.339339788224178e-05 -0.00011850680351657769 6.339339788224178e-05 5.5088433356323264e-05 9.416013068813343e-05 -0.00011850680351657769 9.416013068813343e-05 -0.00014996082009986598" free_energy=-299.92031984 dataset=SPICE pbc="T T T" -H 13.78694713 19.54837703 12.71607580 -0.84632644 -0.09416449 -0.55443728 -H 12.50000008 17.35688854 19.05836636 0.80160254 -0.15003129 -0.47930406 -H 12.86253204 18.57842158 17.02955528 -0.30164114 0.54928272 -0.44986039 -H 17.00555182 17.29254123 16.97351230 -0.18502778 -0.14515685 0.25308562 -H 17.54640604 20.38724412 14.13246854 0.73962783 0.76037655 -0.10328974 -H 16.24413480 16.07869916 21.18319831 1.36098493 -1.13101457 -1.55617162 -H 17.60902481 18.15600936 25.27223925 0.58814104 0.86577599 -1.38067741 -H 16.79904567 18.19493868 26.82509361 0.27785249 -0.63269063 -0.72320729 -H 17.76023508 16.75223736 26.27211791 0.24711912 0.27277512 0.34420079 -H 18.68748399 14.24093029 24.97469812 0.55337172 0.78517783 0.51016815 -H 19.67332219 12.86570404 24.51037062 0.24380233 -1.36901336 0.70213236 -H 19.72821425 14.11856475 23.41543692 -0.29065835 0.57898110 0.78972411 -H 17.98581067 13.72039496 20.80481737 0.19603383 0.13061650 -0.65386891 -H 18.81323462 15.10109068 21.53497582 1.31402859 0.69518200 -0.14150182 -H 15.11444500 16.55570000 26.26296027 0.98144400 0.34365728 -0.81062213 -H 15.28465864 17.52392990 24.82924168 -0.78561072 0.41387043 -1.11994959 -H 16.57969271 14.80200803 25.35113365 0.62299590 -1.05836367 0.75139531 -H 15.12050390 15.06015577 24.30528121 0.85682858 0.02007501 0.62021413 -H 18.08935798 12.49999986 22.59833579 -0.07991961 -0.11756905 0.38032200 -H 16.99394644 12.78957130 24.02046882 1.36259162 0.27013786 -0.51836120 -H 17.92102551 16.15611122 23.61077449 -0.05276769 -0.15969745 0.07555693 -H 16.43155862 16.54340318 22.81007036 -0.02502142 -0.64386894 0.11541118 -H 16.15192569 13.92463000 22.30357888 0.71194914 0.55788580 0.39378126 -C 15.64270604 20.51516241 13.54745587 -0.07740090 -0.59834625 -3.55139262 -C 16.42749078 19.59093913 15.57302970 2.03256576 2.20598868 0.24922352 -C 17.02189829 15.82780286 19.24971794 -1.30053256 1.25328664 -1.02144929 -C 14.42051225 19.61081478 13.56219058 2.62474040 -0.10294165 5.15342058 -C 13.52817551 17.34047441 18.60939412 -2.36368772 2.26785898 -0.90922989 -C 13.73961903 18.12742634 17.44680396 0.62261596 -0.86278972 0.52526785 -C 16.01119055 17.34040088 17.43394151 0.04494579 0.05902080 0.55201698 -C 14.51673280 16.69119040 19.25915124 1.71484951 -1.09508172 -1.23857397 -C 15.79121655 16.61059451 18.64556299 1.05988736 0.63029903 -0.09638967 -C 15.01334960 18.15783767 16.83397271 -0.80836061 -1.77830666 1.69192145 -C 17.07208600 17.54464062 25.93752428 -0.95725651 -1.18725453 2.16157180 -C 19.03917277 13.63745165 24.15560125 0.72667055 0.86308609 -1.18651517 -C 17.86512342 14.68392632 21.30699960 -1.56369184 -0.51954770 -0.06580921 -C 15.83188953 16.80617020 25.39502910 -0.37780761 -0.83263361 1.85246782 -C 16.12223995 15.46120686 24.66401926 -1.86622193 2.58483054 -1.68411959 -C 17.84091680 13.24936658 23.38047416 -1.91534823 -1.85072788 0.16285159 -C 16.92883062 15.72176313 23.37963221 0.39063187 -1.23165026 0.78131803 -C 17.16025144 14.35331554 22.62116126 -1.59031672 1.69392423 -1.00814908 -N 14.28606484 18.84107075 14.67013696 -0.41787178 0.58393674 -2.35212143 -N 16.61490687 20.44919935 14.49913729 -2.51581948 -1.58420476 0.30061193 -N 15.25666070 18.85945085 15.63662389 -0.33102470 0.42362332 -0.28793969 -N 16.96968150 15.58265708 20.56168762 -0.68931976 0.51563159 1.96219528 -Cl 14.05774695 15.60484221 20.46472649 -0.74097005 -0.62789834 1.35815167 -O 15.97001740 21.07770447 12.50000014 -0.68852981 0.72538066 -0.78543468 -O 17.34912102 19.69708933 16.37179354 -0.06869936 -1.69002649 1.59926173 -O 17.94875499 15.52284747 18.51465407 0.76455187 -0.58768164 -0.60789636 -36 -Lattice="32.72562659 0.0 0.0 0.0 34.80323789 0.0 0.0 0.0 32.98206025" Properties=species:S:1:pos:R:3:forces:R:3 energy=-210.27524183 stress="-6.59791552489492e-05 5.159668349093913e-06 -0.0001050341503023385 5.159668349093913e-06 0.00011024730838464125 -3.3038342535275126e-05 -0.0001050341503023385 -3.3038342535275126e-05 0.00011568077301456027" free_energy=-210.27524183 dataset=SPICE pbc="T T T" -P 17.38832480 15.38816358 15.02112557 -0.28620622 -0.89329329 1.66011657 -H 12.89923246 22.30323806 15.05236156 0.31434358 -0.98977514 1.15301283 -H 13.69446355 21.70532922 17.48092235 0.30705831 -0.53545398 0.01256571 -H 13.43046756 20.71262498 13.35351138 -0.23836912 -0.08166641 0.73121604 -H 14.95685296 19.68172802 17.87821402 0.05583939 -0.83396421 -0.18486180 -H 14.54538875 18.73997607 13.60939544 -0.10640836 -0.86973117 -0.09394443 -H 18.66112816 15.14506366 17.62970277 0.00812809 0.05328150 -1.07175137 -H 18.99664601 16.75546447 17.08715712 -0.42594195 1.38738752 -0.27006997 -H 20.22562648 15.57067733 17.04634380 2.20978342 -0.40178259 -0.07114094 -H 16.00220307 12.61778025 12.49999997 -0.66991004 0.14686717 -0.53182353 -H 15.89351570 12.79332465 14.28602768 0.46022695 0.61799861 -0.45124513 -H 17.45655642 12.49999983 13.34081559 -0.25868822 0.12445605 0.55856822 -H 14.77470572 16.64636014 15.37905085 -0.72907648 -0.25878295 -1.16086535 -H 12.87076215 15.70537143 20.28086641 -0.63271412 1.56280217 0.56112470 -H 12.50000011 14.46868257 19.03201059 0.63329420 0.48050537 0.81607007 -H 13.44782425 14.15225014 20.48206028 0.55429400 -1.74283992 1.44311339 -H 15.27769075 15.69306257 19.69636098 0.09033791 -0.23450038 -0.29105872 -H 15.00432508 14.36827001 18.49238913 0.24449651 -0.43542534 -0.22782190 -C 15.28889666 16.71292899 17.38570677 0.94317613 3.65410740 0.05240325 -C 13.33212869 21.31850620 15.41768405 -0.09812354 0.87580992 -0.46294555 -C 13.82938378 20.97051175 16.66860191 0.44676348 -0.42909816 0.41244333 -C 13.59700664 20.42233326 14.41993320 0.48942391 -1.08419795 -2.69447339 -C 14.54250333 19.72957829 16.86679243 -0.79683545 0.95089653 -0.38499675 -C 14.23749493 19.16786065 14.55077600 -0.06346303 1.55636425 0.42378482 -C 14.70849196 18.76543637 15.80692843 -0.42684028 0.39370980 1.36664695 -C 19.21953403 15.74591824 16.86021218 -1.67031423 -1.43679232 0.05807491 -C 16.48612444 13.03540971 13.37179201 0.93381330 -0.55058006 0.03057596 -C 15.30579879 17.35628216 15.97393738 -0.48172091 -0.31176734 -0.35981516 -C 13.26706392 14.88152136 19.76632780 0.12153041 -0.38880871 -3.52573544 -C 14.57014045 15.22230353 18.99041890 -1.32547439 0.61968310 1.87475975 -S 16.85162453 14.79697942 12.99395316 0.27370272 -0.06357195 1.37718845 -S 17.02223533 17.43972988 15.18693068 -0.72739681 0.06540539 0.27534562 -O 16.21101809 17.10313037 18.06001477 2.26999343 -0.36264608 1.44085477 -O 16.66710533 14.54671004 16.05158111 -0.24612455 0.52415932 -1.04037156 -O 14.21300045 16.20944204 17.98617519 -1.08251537 -1.35116852 -1.52788521 -O 18.97495383 15.37308682 15.43079080 -0.09008268 0.24241238 0.10294085 -39 -Lattice="31.29383673 0.0 0.0 0.0 35.97169109 0.0 0.0 0.0 30.79029657" Properties=species:S:1:pos:R:3:forces:R:3 energy=-229.90226754 stress="3.328221077984164e-05 2.453503533235429e-05 -4.975217398953074e-05 2.453503533235429e-05 -0.0001504408545667377 6.511008751826121e-05 -4.975217398953074e-05 6.511008751826121e-05 -7.141635230132552e-05" free_energy=-229.90226754 dataset=SPICE pbc="T T T" -H 14.72111274 15.80639201 17.72954695 0.11290423 -0.09116913 0.28633016 -H 17.30183127 17.16613596 14.08560926 -0.08850556 -0.04366880 0.17317749 -H 18.63620829 16.41213802 14.99251805 -0.13153734 0.16826097 0.19646334 -H 17.11012742 15.52710744 14.81189786 -0.24842694 0.30163983 0.22913383 -H 14.11387524 12.50000006 16.19584902 -0.09089195 -0.03674363 -0.02582861 -H 13.94749968 13.29066431 17.77504115 -0.21342989 0.14059190 -0.33697867 -H 12.50000013 13.03144511 16.73000987 0.02280431 -0.14914390 0.09913797 -H 14.12036589 16.48487601 12.50000013 0.18525515 -0.13255684 -0.32988589 -H 13.76045078 18.00257994 13.35592634 -0.26426315 -0.74702327 0.30890426 -H 12.50653115 16.69900650 13.11870681 -0.39187057 0.33769866 -0.31506239 -H 17.54313742 23.47169103 16.13057483 -0.11684988 -0.18199051 0.02861803 -H 16.01195847 22.71210884 15.75974388 -0.52134497 -0.00111967 -0.32192981 -H 17.78354669 22.17213851 14.05234927 -0.26331294 -0.15553848 -0.08747303 -H 18.79383660 21.44588985 15.24955668 -0.15910521 -0.05765900 0.31761517 -H 18.02671107 21.75066360 17.81246245 0.47382879 -0.14856490 0.22295730 -H 16.43998086 22.43261887 18.14013617 -0.01353993 0.23552705 0.24065489 -H 15.92300636 20.47648443 14.54451492 0.28669998 0.03438508 -0.06076471 -H 17.48049905 19.67050236 14.12424185 -0.35852420 0.02192968 0.37554651 -H 16.52531665 19.97296061 18.29029644 -0.08444824 -0.80544156 1.07652934 -H 15.24472810 20.59836227 17.24596995 0.23961653 -0.08476341 0.00768368 -H 17.92233642 19.41568142 16.52615409 0.51822643 -0.68921549 0.12784516 -C 14.84324257 18.09433904 15.87922748 2.61500519 -0.47803916 0.05588224 -C 14.39016258 15.71804194 16.70933510 -0.65216905 -0.75361511 -0.56155553 -C 14.39922245 16.74847117 15.72905242 -0.07106063 -2.08889745 -0.02045260 -C 13.79038271 14.61963124 16.11994725 1.14511546 0.79553805 1.01791480 -C 13.85878071 16.22009595 14.58676691 0.39090410 0.33022888 0.88863633 -C 17.53766350 16.53824362 14.96041455 0.23584537 0.03813708 -0.52619267 -C 13.56953366 13.29373125 16.73405140 -0.15990692 -0.41952999 -0.28658138 -C 13.55591239 16.90403291 13.33610355 -0.12846921 0.03475961 -0.85168877 -C 17.03138211 22.48864694 16.05468260 0.99017209 0.75738009 0.68195349 -C 17.72823921 21.62859043 15.00996906 -0.32586927 -0.08049197 -0.16889298 -C 17.00757908 21.81554646 17.44142182 -0.21334315 0.56981387 -0.94733739 -C 16.96181748 20.29644575 14.88924555 0.23216516 0.37096258 -0.93342624 -C 16.33731235 20.46634293 17.36650133 -0.78177013 -0.16077727 -0.80949265 -C 16.89266404 19.57900476 16.23222961 0.01209126 0.57325701 -0.10233046 -N 16.23217601 18.28696205 16.07935424 -0.44762604 -0.66177114 0.05517797 -O 14.05570031 18.99770475 15.73978715 -1.09652385 2.59171304 -0.08259041 -O 13.50768264 14.89221536 14.79561010 -0.18181982 0.38221205 0.13922803 -O 17.11121957 17.14860012 16.20038505 -0.45602523 0.28368521 0.23907419 -65 -Lattice="34.62971473 0.0 0.0 0.0 41.53942215 0.0 0.0 0.0 30.51470038" Properties=species:S:1:pos:R:3:forces:R:3 energy=-410.30998016 stress="4.163198934128399e-06 -4.272718694760273e-06 -1.7747107048536455e-06 -4.272718694760273e-06 -0.0002280063479003925 -2.948719846904909e-06 -1.7747107048536455e-06 -2.948719846904909e-06 -5.638872695251852e-05" free_energy=-410.30998016 dataset=SPICE pbc="T T T" -H 12.91724651 24.66292363 13.38432523 -0.49612799 -0.23513511 -0.07553203 -H 19.70970749 29.03942202 17.18440906 0.15783940 0.50788008 0.26783542 -H 21.99339312 23.66382409 15.13790924 0.02282382 0.02103388 0.17848789 -H 18.92527589 23.77223036 18.01470032 -0.10833165 -0.12423865 0.03364863 -H 17.30291704 24.65099434 16.33815402 -0.20837973 0.03250297 -0.07420722 -H 14.83516132 19.61818221 13.22984120 -0.19333750 0.47964297 -0.05433268 -H 21.33186168 24.12060197 17.73094992 0.21073544 -0.12843702 0.04845372 -H 21.50564536 19.58055581 14.02916127 0.28103758 -0.14158754 0.03832409 -H 21.07604055 22.01940922 13.88129222 0.16266750 0.28569165 -0.00647362 -H 19.62502156 17.96355861 13.86321592 0.16274547 -0.37233204 0.04546430 -H 18.75626556 22.86579572 13.61265422 -0.02685234 0.43340503 -0.01652253 -H 16.00675244 21.87340438 13.29170091 -0.12241086 0.13826196 -0.06557841 -H 13.59074529 17.32048474 16.41396871 -0.09424332 0.15490853 0.21244891 -H 15.65739541 14.77383113 14.95739435 -0.20994607 -0.22076787 0.04789113 -H 17.16179437 12.65888177 15.57758031 -0.16681987 -0.27531900 0.27061959 -H 16.57869162 12.73247010 13.89124794 -0.33447046 -0.30676761 -0.11884608 -H 18.31028228 12.50000013 14.22926203 0.09354743 -0.03762380 -0.02676772 -H 12.50000001 16.05088880 14.80345531 -0.13282882 0.03151275 0.00996489 -H 13.70903867 14.85309541 15.29160904 -0.14379642 -0.46029740 0.00078647 -H 13.99387257 15.89752484 13.87431106 0.04564146 -0.03174117 -0.20213367 -H 16.59786436 24.96709813 12.50000006 0.01060246 -0.05791383 -0.22047409 -H 16.76306541 24.03257245 13.99228425 -0.07927344 -0.24199394 -0.07586656 -H 15.75173472 26.92546172 13.79389354 0.16220017 0.12065024 -0.02756037 -H 15.87611288 26.02598950 15.29938938 -0.16496578 -0.18934377 0.19835886 -H 22.12971472 25.80931697 16.12925618 0.03783973 0.35818125 -0.02759006 -H 20.48293950 26.59927133 14.27949014 0.06503357 0.23053814 -0.11772706 -H 17.30926224 16.84935915 12.88145426 0.16502417 -0.41233925 -0.03090203 -H 15.58291729 17.14417523 13.02288684 -0.34102944 -0.13160445 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18.80822160 18.55782457 12.66341408 -0.84375574 0.72838242 -0.32403297 -F 20.76653020 19.19431254 18.64939860 0.90869291 -2.63195836 -0.52720929 -64 -Lattice="31.57483911 0.0 0.0 0.0 41.06544059 0.0 0.0 0.0 38.40802759" Properties=species:S:1:pos:R:3:forces:R:3 energy=-402.36061637 stress="-0.00018869835951609463 -9.313612373490452e-05 0.00011517398119806593 -9.313612373490452e-05 -0.0001445872926820828 -7.845031463337653e-05 0.00011517398119806593 -7.845031463337653e-05 -0.00018631580072048947" free_energy=-402.36061637 dataset=SPICE pbc="T T T" -H 15.40001459 23.84717894 13.07820340 0.10757691 0.33039858 -0.40293511 -H 14.41407540 22.33025606 16.04747271 0.03676001 0.07806104 -0.01616688 -H 14.00857869 20.53862304 17.72080715 -0.04070521 0.05847480 0.07047790 -H 16.10280862 19.39423023 13.34250210 0.01426684 0.14196420 -0.08132747 -H 15.46580551 14.11834734 20.10568564 0.24934622 -0.10488248 0.22239999 -H 16.07030612 22.40082374 24.31269589 -0.00569097 -0.25297305 -0.04464747 -H 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0.51678344 1.16782788 0.04606834 -C 13.74797607 14.73847861 16.70134211 -0.13825564 -0.16548027 0.08659224 -C 15.19889171 15.26156322 16.84609006 -0.78285557 -0.62404750 -0.09855312 -C 15.28435690 24.94478671 20.60031997 -0.01227215 -0.57780928 -0.09133718 -C 15.97374426 24.85451666 21.98121185 0.19777433 0.12389394 -0.40481645 -S 15.21431002 24.41422697 17.82431295 -0.08708773 -0.11873502 -0.03948027 -N 15.17637380 14.12557650 19.13684161 -1.05948158 0.51828144 -1.71097317 -N 16.11959507 23.34602288 23.96084840 0.29098006 0.82395746 1.53076674 -N 15.21484395 16.68574103 16.42727587 0.59218201 -0.20023357 0.44310344 -N 17.37488153 25.28897013 21.87795994 -1.38129146 -1.45027069 0.37878285 -O 16.04341509 21.76432173 12.50000012 0.27314129 0.37788616 -0.76164427 -O 14.07256889 17.60205638 18.22462061 0.00123553 -0.47610484 0.69978015 -O 16.06452855 16.67072668 14.24513645 0.35330408 -0.81679695 -0.31035213 -O 19.07483898 26.70121515 21.93694430 1.74050116 0.20970992 -0.24972326 -O 13.75669704 12.49999981 19.56825671 -0.87664280 -1.00785579 0.90430966 -O 16.63812276 15.71458402 18.76142196 0.55570423 0.98950007 -0.28864536 -O 15.69000297 22.45050101 21.99555264 -0.46102477 -1.06062769 -1.21840791 -O 15.14938141 23.32960697 13.85798161 -0.29568159 -0.19043792 0.76958175 -49 -Lattice="30.96573063 0.0 0.0 0.0 30.35006457 0.0 0.0 0.0 36.55352809" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.93424691 stress="-0.00010590436022919652 7.68974084383294e-05 -7.941558274422176e-05 7.68974084383294e-05 -9.048783892977401e-05 -0.0003497127924137539 -7.941558274422176e-05 -0.0003497127924137539 7.35773562474892e-05" free_energy=-295.93424691 dataset=SPICE pbc="T T T" -H 16.51728700 14.08447586 24.05352827 0.07391046 0.77464527 -0.30145263 -H 16.25974936 15.90666339 12.49999982 1.41868504 -0.55955993 -1.45412785 -H 14.88470277 17.03935390 12.56818202 -0.34875319 -0.08038684 -0.45496601 -H 12.85781889 15.33446300 16.37491651 -0.34383689 -0.20185307 2.80013367 -H 12.49999996 15.28433531 14.80971710 0.46658101 0.64454574 -0.37245544 -H 13.55967513 16.69163017 15.39595491 -0.95398538 0.62704252 0.23565241 -H 15.33525384 12.92363991 15.45343606 0.77820640 -0.63662063 -0.54170695 -H 13.66319233 13.16207943 15.50444322 -1.76668675 -1.31007096 -0.14486900 -H 15.46175876 17.59581171 14.89051831 -0.67271811 1.05733859 -0.09225512 -H 17.06544887 17.24779844 14.32333366 0.28425351 -0.20842236 0.21391810 -H 16.80277153 17.85006452 19.06646902 0.25251526 -0.47696252 -0.15165042 -H 18.46573067 17.13127878 19.09722224 -0.65114286 -0.28885424 0.62582637 -H 13.71197884 13.82770824 17.81128301 0.78882572 -0.64250080 -0.17280917 -H 15.00439864 12.50000005 17.67522164 -0.55816750 0.27009408 -0.02146577 -H 18.14749090 15.68132083 17.45029097 -0.17197525 -0.19374857 -0.71853647 -H 17.60144244 17.30988952 16.90259191 0.11196298 -0.30765905 -0.55372326 -H 13.42631843 15.32011986 19.57468954 0.85582322 0.82019031 -0.09008114 -H 14.40023803 16.13558269 20.77110260 0.22433094 0.08175979 1.22219714 -H 14.46553516 16.78467406 19.19455770 -0.17528614 0.28686963 -0.44567176 -H 14.37136899 13.21164472 20.16416270 0.61439441 0.20012535 -0.13652400 -H 16.22016401 12.88739040 20.08100415 -1.61379425 1.23330281 0.35571074 -H 16.68473977 14.87576092 15.12949212 -0.06052075 0.11245876 0.36504321 -H 16.74502075 13.99244414 18.08562492 -0.11020329 -0.12179437 -0.77782836 -H 17.22916933 16.85666988 21.58765030 0.80075879 0.87980790 0.85075497 -H 15.07756478 16.37791794 17.22936291 0.18619728 0.85670651 0.24982124 -C 14.63521900 13.47085552 22.88838456 0.32294909 -1.36080566 -1.34511211 -C 14.69362687 15.10363072 13.58286738 -1.56628650 -0.98016308 -1.03813792 -C 15.50515290 13.97234663 21.83475909 -0.68271251 0.69027417 1.28661705 -C 16.38930533 14.90481534 22.33258232 -0.31242035 -0.01949537 -2.05479888 -C 15.47230910 16.28126088 13.06944457 0.10625603 1.20920347 4.23486374 -C 13.29948280 15.64423123 15.49745894 0.88765300 -0.00965411 -2.84674223 -C 14.56657913 13.55199612 15.85733500 1.29209366 0.49916404 -1.35206096 -C 16.06051709 16.83704704 14.43075571 -0.15561852 -1.28025311 0.70838025 -C 17.38948295 16.90750806 18.91222483 -1.62470057 -0.33146364 0.53289396 -C 14.71163159 13.52386252 17.36346245 -0.67626309 1.14252809 1.16190543 -C 17.32608123 16.41342813 17.47950638 -0.34155326 1.04898338 -0.41461433 -C 14.42422254 15.85377202 19.74725180 -2.14054195 -0.93102913 -1.40060822 -C 15.36950504 13.68464654 20.33013655 1.27767035 -1.75584626 0.50722599 -C 14.62574814 14.90839179 15.12326340 -0.81277932 0.16274641 0.08646658 -C 15.88754159 15.58814492 15.46138024 2.48447136 0.69445234 0.67129816 -C 16.79705743 15.74875655 19.78840852 0.43045590 0.52503331 2.16277123 -C 15.76722548 14.51027543 17.97134945 0.15842355 -0.51455284 -2.49067857 -C 17.01689337 15.85120380 21.30839633 -1.71884180 -0.03034798 0.97398421 -C 15.98106212 15.80306192 17.01302195 0.83462667 -0.71179108 0.46353312 -C 15.55538055 14.89674708 19.40497005 0.52418817 1.63748842 1.22314866 -N 13.92300596 12.92438470 23.65396056 0.33159244 0.59960404 -0.13963835 -O 14.06331200 14.47225438 12.76014908 -0.71956092 -1.30738597 -0.34112174 -O 16.82314636 14.92177739 23.60292599 -0.11755403 0.08939782 0.52790218 -O 17.87410189 15.15256201 20.52398211 2.78907795 -1.88254118 -1.60641175 -48 -Lattice="36.14487561 0.0 0.0 0.0 36.04677023 0.0 0.0 0.0 32.01187988" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.84119929 stress="-0.00017821975822954162 -0.00013802852140582178 -2.240742346001408e-05 -0.00013802852140582178 -9.296692266401095e-05 -8.076175143249226e-05 -2.240742346001408e-05 -8.076175143249226e-05 6.130721714747918e-05" free_energy=-295.84119929 dataset=SPICE pbc="T T T" -H 21.00898268 17.16223282 16.11395667 0.07445856 -0.60616568 0.30967030 -H 23.14417109 16.55503543 17.28887429 -0.20193944 0.02952499 -0.07301505 -H 19.51867199 13.20090112 17.16285984 -0.06322501 0.18641863 -0.10645074 -H 18.34587668 14.70231327 15.61134902 -0.22101946 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20.01046657 16.02121377 -0.13702476 -0.39464915 -0.09898893 -H 17.47326203 18.40231886 19.51187974 -0.02807978 -0.07898120 0.09460658 -H 16.58209531 17.41142595 18.34611336 -0.04001976 -0.18743492 -0.06460440 -H 17.28177986 20.41073495 18.05499828 -0.11008060 -0.03912701 -0.02081898 -H 15.69396728 19.64752750 18.27643854 -0.74983875 0.29708859 0.22107858 -H 15.98374147 18.47742879 16.01471504 -0.01337990 -0.39299260 0.14394308 -C 18.32956269 16.70747974 15.62943862 -0.94969924 -0.02257612 0.01263981 -C 15.92987910 20.57940860 15.60069803 -1.02497659 -1.10719672 -0.66197254 -C 21.12041697 16.16710694 16.59119969 2.62549936 0.85199952 0.77840951 -C 20.11106445 15.22115786 16.53798411 -0.96103858 -2.25076889 0.67410535 -C 22.31869514 15.83486962 17.25147321 0.21694843 1.59708339 -0.82805369 -C 20.30365736 13.96360933 17.16156144 -2.13488371 0.88898006 -1.32210909 -C 22.55771650 14.56875025 17.82039762 -0.28144680 0.30079868 -0.28570155 -C 21.49005110 13.64027701 17.77255202 -0.15221574 0.71454272 -0.37692761 -C 13.49800669 22.61685893 14.58207553 -0.02205959 0.39746847 -0.56438444 -C 14.34050759 18.48859175 13.44511344 0.62506373 -0.07057626 1.11196722 -C 14.51126466 21.70117977 13.87706606 -0.21307816 0.17876434 1.77473521 -C 13.90400906 19.38717105 14.60667538 0.52080179 0.31721662 -0.18174052 -C 18.64879821 17.86733072 17.79098767 -1.14598674 -0.14496382 -0.21555585 -C 17.99156979 19.14582387 15.71635631 -0.18395704 -0.10005681 0.71891189 -C 17.29622660 18.23645145 18.43963703 0.15582271 0.87117385 -0.22629135 -C 16.66432996 19.52503192 17.83048520 0.83883136 -0.89634126 -0.79526254 -C 16.56762290 19.36418547 16.27229767 -0.90797378 -0.06318528 0.34507405 -S 23.30391409 12.50840914 18.92641863 -1.47206383 2.37388073 -1.67228665 -N 23.64487557 14.08999832 18.38738595 1.68173165 -0.94220532 1.29560744 -N 21.73282285 12.50000015 18.32926391 1.14609669 -3.35643991 1.83386068 -N 18.92454277 15.48678975 15.86413692 1.93245967 0.12579615 1.88078137 -N 14.79734954 20.55019991 14.78592046 0.01030973 -0.67931529 -0.65022612 -N 18.54618761 17.90246226 16.31143635 0.84388432 -1.00229049 -0.09114153 -O 17.47211226 16.57060583 14.77497240 -1.98561701 1.20696499 -2.12244108 -O 16.51870478 21.62382808 15.74136976 1.47231997 2.74113316 0.26184668 -42 -Lattice="33.76375549 0.0 0.0 0.0 33.595635 0.0 0.0 0.0 32.9972516" Properties=species:S:1:pos:R:3:forces:R:3 energy=-282.8603856 stress="0.0001221431753899177 -1.1770612400138202e-05 9.633127084511756e-05 -1.1770612400138202e-05 5.365199996307424e-05 -4.840735970874055e-05 9.633127084511756e-05 -4.840735970874055e-05 0.0002440251186568806" free_energy=-282.8603856 dataset=SPICE pbc="T T T" -H 20.31330307 14.99151660 20.03570085 0.07933050 -0.49706669 0.16658023 -H 16.59580285 19.20026252 16.17150227 -0.61041783 0.04198793 -0.36064329 -H 17.88506307 21.09563485 17.26174532 -0.23674170 -0.18301238 -0.24787757 -H 18.44810948 15.23526973 18.39046581 -0.12894161 -0.24675592 -0.08559998 -H 14.99690265 17.27570331 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1.5791423786577826e-05 -0.00014165269112882066 7.717042453051379e-05 0.00017615203363726428 7.717042453051379e-05 -0.00013112442615415302" free_energy=-584.77394882 dataset=SPICE pbc="T T T" -H 22.94941942 19.31740823 18.88003945 0.32336553 -0.22803099 0.46045640 -H 16.44793822 15.41722752 19.53710178 0.25039861 -0.21197914 0.54583792 -H 19.00474038 23.68197320 25.04158708 0.78296537 -0.61745323 0.60113062 -H 19.98587065 18.95628536 25.90043259 -0.10807550 1.60264869 0.09991392 -H 21.73321312 20.64595232 26.45369526 1.62270667 -0.51309566 0.38754292 -H 15.44428372 15.41980254 23.59972757 0.03750175 0.48431025 0.50553843 -H 15.58388456 17.04079419 24.19005504 -0.54743901 -0.15306419 0.91299816 -H 17.05016890 17.22763804 15.41007788 -0.18943430 -2.12276838 -0.64805875 -H 16.99945504 18.77685998 14.96354355 -0.84171978 -1.06927456 -1.63427800 -H 18.69058841 17.09184808 17.88743300 0.19865095 0.52602393 0.14709614 -H 19.84765442 17.22878241 16.60001468 0.11371733 0.35826185 -0.19736152 -H 21.51797403 19.11876270 20.68043245 0.38389276 -0.31430117 0.44224460 -H 21.21705178 17.61357733 18.34684860 0.80363907 -0.28472518 -0.07957541 -H 19.92410340 20.42635236 20.56412153 -0.72629350 0.57775376 -0.15753026 -H 20.02314476 19.85526361 17.24168366 -0.07847261 0.68431128 -0.96802450 -H 15.03081704 21.31349570 14.22122470 0.67111966 0.68988445 1.59434449 -H 15.99764693 21.41358845 15.54050631 -1.33686478 0.40674184 -1.16956642 -H 13.33714461 14.32748728 24.36448594 -0.02421641 0.25071956 -1.74090940 -H 13.27660890 13.90587627 22.78212622 0.10060581 1.20812603 1.35033573 -H 23.17665818 21.37271867 21.31689085 -0.43899707 0.48443648 -1.96115511 -H 22.28510830 21.90864990 20.05071581 1.47414803 -0.47247295 0.64672537 -H 16.27788873 16.01060975 12.49999987 0.80333929 -0.75083922 1.37193442 -H 16.25862082 14.85608499 13.66274732 0.77094109 1.31984526 -0.84978985 -H 20.83876368 16.79425196 26.74395694 -0.80642936 -0.14516483 1.66735875 -H 20.53647172 16.16144759 28.22499114 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17.34715147 12.91404828 19.01255220 -0.33593903 0.71507394 -1.53372388 -H 22.27993297 18.05976170 23.46565397 -1.73167771 0.39518182 -0.33144411 -H 20.73399770 17.74320142 23.02388845 1.32250316 0.96815977 0.48819103 -H 14.13145222 16.93406643 13.80947821 0.11674584 1.48780453 1.11188534 -H 15.05858810 17.89418701 14.76019909 -0.11449806 -0.37459771 -0.22354225 -H 18.57358219 14.61023721 25.43542320 -0.90118369 1.58202817 -0.02211662 -H 17.45636734 15.66562631 24.86685753 0.74793071 -0.35152444 0.66656549 -H 16.55405492 22.72009764 25.33375324 -0.29919901 1.18940401 0.56407904 -H 16.43662415 23.91290201 26.45121082 -0.52973291 -0.90014491 -1.54238544 -H 14.04493636 17.98342817 17.24149391 -1.70197633 0.13791996 0.30174227 -H 12.49999988 18.38361488 16.86959943 1.45786787 -0.50407404 1.08588156 -H 22.18031252 21.21690477 17.96397608 0.39932940 0.87595487 -0.50649447 -H 23.14752114 22.44307105 17.46768419 -1.66554608 -0.71657259 0.52618976 -H 22.12931339 21.39114130 22.85087527 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19.14037435 17.83232696 17.19057602 0.38522845 0.50716668 0.23039535 -C 20.73326480 18.63701780 20.10370564 0.38177922 0.18023571 -0.93832563 -C 21.04821558 18.65326990 18.63053807 1.30731535 0.53695842 -0.66508580 -C 19.49590137 19.47254245 20.23390101 -1.28229048 -0.10502044 -0.20706407 -C 19.76445856 19.04832207 17.89531983 0.40678276 -1.07551373 1.03876481 -S 17.37513592 19.27585913 24.87310347 -0.77217366 -0.51064395 0.25990879 -S 16.62805273 18.55333561 16.95391012 1.11886924 0.73391933 1.03392377 -N 18.52431996 19.60426394 22.49077019 0.77721649 0.22833415 -1.39517187 -N 18.31953504 21.77544789 25.10969842 0.42695254 0.48004170 0.43923159 -N 16.35251255 15.78336930 21.64622410 -0.72373094 -2.60305876 -2.19869600 -N 17.46433720 17.10787448 20.09885062 0.83365774 -0.09481107 -1.96582888 -N 16.05647180 16.23870349 23.77980136 -1.00240735 -0.54684884 2.15948200 -N 18.54617572 19.00488206 21.26252164 1.22198425 0.86783864 -3.43251798 -N 16.45640859 18.01984569 15.41535694 -1.74479890 -0.41959159 -8.82830959 -N 21.59992791 23.26157490 25.77341588 3.03962427 0.97842935 0.33538822 -O 22.81316317 22.92842786 25.86472200 -0.49833622 -0.76555697 -0.02092318 -O 15.80602992 17.41895706 17.19704223 -2.70296957 -4.52597143 4.84891725 -O 15.89384659 19.57598965 16.19491301 -3.06402473 6.78917058 1.54231739 -O 21.27643674 24.43909462 25.73547454 -0.96269507 1.33129588 -0.07062282 -O 22.18225313 19.53143888 18.31478113 -1.66234768 -0.54514160 -0.68474816 -O 18.84241310 19.52166147 18.88534821 0.29597451 0.53002581 1.80141014 -O 18.11479817 18.27426888 16.26466277 7.71423186 0.06873025 3.65378923 -O 15.31254512 21.91170180 14.98708277 0.49956968 -0.84120615 -0.59234946 -O 13.38429269 14.68469276 23.41900164 -0.20966028 -1.37278760 0.47200423 -O 23.19429309 21.55732734 20.32221947 -0.59578836 0.17356090 1.11037349 -O 16.79841243 15.61848168 13.27398442 -1.88662933 -0.66229083 -0.59581190 -O 20.36707543 16.95765167 27.62405482 0.97729812 -1.08671096 -0.28241697 -O 17.70690008 20.08691089 13.24846195 0.93109389 1.07386215 0.13810054 -O 15.92274417 12.95245755 22.37452692 -1.50415826 -0.14058315 -0.29182102 -O 19.26162190 15.78276387 14.21496391 0.22451847 1.34340781 -0.85378505 -O 24.30080276 18.76485182 19.92886389 0.45575463 -0.60859659 1.56993966 -O 13.76726714 17.93720370 23.98473268 -1.13030501 -0.85633065 0.24649074 -O 19.55111315 14.38508641 16.56782841 -1.20162922 0.62808761 0.07733913 -O 17.31686519 13.32634990 18.08905243 -1.36159264 -0.15457556 0.92006149 -O 21.37052771 18.47545618 23.31093106 0.47180962 -1.59866233 -0.01117838 -O 14.13125596 17.77393105 14.37373624 -0.83383737 -1.29029086 -1.35293000 -O 18.19795381 15.54341294 25.54425896 0.24436207 -1.30228733 -0.59191798 -O 16.04910598 23.55990316 25.58577371 0.82647785 -0.18726367 0.96993556 -O 13.11673987 18.11034315 17.62373120 -0.08152255 0.26133447 -1.26862043 -O 22.19237289 22.18930907 17.68461281 1.14353707 -0.06285851 -0.14235341 -O 21.25213614 21.24126905 22.36936047 0.47469147 -0.20089483 1.34922291 -O 23.91541810 20.13302824 28.21397763 0.55584564 0.51088270 1.24676225 -F 20.59227117 17.29772259 20.41601951 -0.34377214 -0.96529244 1.14423823 -12 -Lattice="35.28915572 0.0 0.0 0.0 31.68398728 0.0 0.0 0.0 29.24093813" Properties=species:S:1:pos:R:3:forces:R:3 energy=-70.392069 stress="1.2794244862819558e-05 -8.14070048874352e-06 1.0059215563857517e-05 -8.14070048874352e-06 5.728699246289739e-05 -7.06345970417995e-06 1.0059215563857517e-05 -7.06345970417995e-06 8.0891643478911e-06" free_energy=-70.392069 dataset=SPICE pbc="T T T" -H 13.65388922 19.18398735 16.17150843 0.26463855 0.22687374 -0.30410746 -H 13.83216933 16.28190838 16.74093827 -0.02277382 0.33942709 -0.37911603 -H 12.50000017 17.42606817 16.50463845 0.39106657 -0.39824366 0.27018389 -H 22.78915555 13.11032984 12.70644995 -0.01918950 0.02551870 -0.45883301 -H 20.29151686 14.17654956 13.83024938 0.02447050 -0.28591085 -0.31573776 -H 20.81082643 12.49999993 13.58716946 0.02773728 0.50437298 0.08230169 -C 14.29489909 18.27034789 16.12607854 0.09928048 -0.03704019 -0.06405814 -C 22.04426570 13.93694923 12.80406000 1.42499234 0.77842718 -0.09918846 -N 13.49796973 17.20620823 16.45716842 -0.20645642 0.04858208 0.11217173 -N 20.94001614 13.50074944 13.41881973 -1.13383409 -0.32254800 0.63191359 -O 15.48918857 18.27323779 15.83604878 -0.52840596 -0.18476130 0.36725200 -O 22.30464603 15.10757909 12.49999986 -0.32152593 -0.69469777 0.15721795 -76 -Lattice="10.02125239 0.0 -0.65681634 -2.96311915 13.68034298 -0.45887849 0.0 0.0 32.02674199" Properties=species:S:1:pos:R:3:forces:R:3 energy=-537.2574515 stress="0.010928833789408893 -0.0003711801197692274 -0.0004369642153749745 -0.0003711801197692274 0.010625296149621608 -0.00016999666357882736 -0.0004369642153749745 -0.00016999666357882736 0.008490020677750237" free_energy=-537.2574515 dataset=OC2020-S2EF pbc="T T T" -Hf 2.52156311 0.10857418 16.09709916 0.00161371 -0.01044459 0.02493809 -Hf 0.02044392 5.93458340 18.89794250 0.03976369 0.09095396 0.06519029 -Hf 3.77887247 3.00063754 17.33551473 0.06618960 -0.03195811 0.07034135 -Hf 0.74750253 4.99441100 11.40488067 0.00405948 -0.90078552 2.10015698 -Hf -0.23385232 4.01724352 14.56601587 -0.00751392 -0.13266989 -0.41046028 -Hf 3.50291799 1.08574152 12.93596365 0.12720956 0.25565343 0.56349128 -Hf 1.04000353 6.94874567 15.86765992 0.11448938 0.06777456 -0.05590417 -Hf -1.41816860 12.77400548 18.67236012 -0.07038987 0.05589140 0.00641640 -Hf 2.30002203 9.84392979 17.18614118 0.01532308 -0.01406332 -0.01933904 -Hf -0.73405704 11.83458249 11.17544143 -0.00483331 -0.85886969 2.09995279 -Hf -1.71541190 10.85741501 14.33657663 0.00158623 -0.14047184 -0.32395980 -Hf 2.02135842 7.92591301 12.70652441 0.13496763 0.28580072 0.61080692 -Hf 7.53218930 0.10857418 15.76869099 0.06216034 0.07416224 -0.02893064 -Hf 5.01861511 5.91829928 18.56621515 -0.05607616 0.02710493 0.07877626 -Hf 8.78981050 3.00488911 17.08290119 -0.05456676 -0.00458143 -0.04090735 -Hf 5.75812873 4.99441100 11.07647250 -0.01217867 -0.89816282 2.11377149 -Hf 4.77677387 4.01724352 14.23760770 0.05752552 -0.11589696 -0.49346378 -Hf 8.51354419 1.08574152 12.60755548 0.14311186 0.28184245 0.60122049 -Hf 6.05062973 6.94874567 15.53925175 0.12416924 0.09175738 -0.04786926 -Hf 3.57418117 12.75825654 18.34410369 -0.01910978 0.07972690 0.04019163 -Hf 7.27856052 9.88651820 16.85151325 0.03827228 -0.07474755 -0.02219902 -Hf 4.27656915 11.83458249 10.84703326 0.02879603 -0.86793115 2.09108864 -Hf 3.29521430 10.85741501 14.00816846 -0.00699154 -0.11645821 -0.34765437 -Hf 7.03198461 7.92591301 12.37811624 0.12796628 0.30274192 0.66125980 -H 6.20280861 2.97313321 22.39903173 0.19482589 0.18696817 0.04646922 -H 7.68121554 4.10621965 22.60687458 0.28721339 0.05313601 0.20703352 -Pd 0.08848214 3.51741044 19.99982919 -0.00297569 0.00502485 -0.15338723 -Pd 3.91535663 0.40698719 18.50652806 0.02667456 -0.02260129 -0.10384253 -Pd 1.16598829 4.36347577 16.99154062 -0.27506603 0.03626310 -0.23230977 -Pd 1.43831860 1.71203692 18.22146722 -0.02561986 0.06296729 -0.05404419 -Pd 3.66943430 5.62534623 16.27486218 0.14367714 -0.08381170 -0.11039804 -Pd 2.65409914 4.42904716 19.31675889 -0.06251366 -0.00358027 -0.07345543 -Pd -0.10786756 1.43197362 15.68989657 -0.06740776 0.10097305 -0.08404018 -Pd 2.14734318 5.34064310 13.83040543 -0.27459336 0.07384439 -0.77164166 -Pd 0.87348732 2.40914096 12.52876138 -0.03833124 0.44559392 0.05993021 -Pd -0.35983701 6.60251356 13.44213516 0.05623608 -0.22321681 -0.70979521 -Pd 3.37693333 3.67101142 11.81208294 0.08724058 0.62672119 0.14943611 -Pd 2.39557845 2.69384408 14.97321814 0.10203705 -0.21972398 -0.33311941 -Pd -1.27739093 10.33505752 19.72348146 0.05839473 -0.04727174 -0.14546717 -Pd 2.40249967 7.15488272 18.31534882 0.08197322 0.05885618 -0.13375755 -Pd -0.31557128 11.20364726 16.76210137 -0.19820126 -0.02394357 -0.11732160 -Pd -0.03400141 8.52088453 17.92030930 -0.08946204 0.03701421 -0.01800243 -Pd 2.18787473 12.46551772 16.04542294 0.11112593 -0.15012924 -0.02939717 -Pd 1.24427532 11.43770712 19.09837765 -0.05633194 -0.03463833 -0.14044042 -Pd -1.58942714 8.27214511 15.46045733 -0.14527730 0.09314638 -0.11531995 -Pd 0.66578360 12.18081459 13.60096618 -0.25112207 0.10232299 -0.78218802 -Pd -0.60807225 9.24931245 12.29932213 -0.06342690 0.45525277 0.06007611 -Pd -1.84139659 13.44268505 13.21269592 0.08298248 -0.19074407 -0.75020994 -Pd 1.89537376 10.51118291 11.58264370 0.10222628 0.61691116 0.14049023 -Pd 0.91401887 9.53401557 14.74377889 0.16550765 -0.19469862 -0.21863346 -Pd 5.14904075 3.47039534 19.72898315 0.10774452 0.05045126 -0.01707039 -Pd 8.92092235 0.41698520 18.13812116 -0.00704796 -0.01928084 -0.08309993 -Pd 6.17661449 4.36347577 16.66313245 -0.26294597 -0.02905561 -0.26204375 -Pd 6.42005867 1.65840286 17.79641810 -0.04154377 0.12043564 -0.01088094 -Pd 8.68006050 5.62534623 15.94645401 0.00054759 -0.19611690 0.13521942 -Pd 7.63998969 4.74139825 19.00497323 -0.02020516 -0.06037096 -0.07883130 -Pd 4.90275863 1.43197362 15.36148840 -0.12458614 0.00454443 -0.30211251 -Pd 7.15796937 5.34064310 13.50199726 -0.24314223 0.08940123 -0.80760703 -Pd 5.88411352 2.40914096 12.20035321 -0.06762006 0.44306576 0.05874574 -Pd 4.65078918 6.60251356 13.11372699 0.08073278 -0.23965922 -0.79785929 -Pd 8.38755953 3.67101142 11.48367477 0.10134815 0.64856607 0.13820016 -Pd 7.40620464 2.69384408 14.64480997 0.15078142 -0.21358483 -0.22010283 -Pd 3.78210465 10.34017862 19.40735926 0.00713739 -0.05725014 -0.15983734 -Pd 7.42814829 7.30342676 17.89855890 0.06224521 -0.08943517 -0.07562706 -Pd 4.69505491 11.20364726 16.43369320 -0.18648086 -0.08861864 -0.09525905 -Pd 4.89440483 8.47496140 17.58021730 -0.00827356 0.10667469 0.00572156 -Pd 7.19850092 12.46551772 15.71701477 0.18740941 -0.09420247 -0.08681480 -Pd 6.25098350 11.52126460 18.77328448 -0.05385757 -0.09008092 -0.16642952 -Pd 3.42119906 8.27214511 15.13204916 -0.18087794 0.07381765 -0.21569423 -Pd 5.67640980 12.18081459 13.27255801 -0.23577083 0.06845728 -0.77964046 -Pd 4.40255394 9.24931245 11.97091396 -0.07036568 0.46607879 0.06483178 -Pd 3.16922961 13.44268505 12.88428775 0.07227614 -0.22207440 -0.79456912 -Pd 6.90599995 10.51118291 11.25423553 0.10489382 0.63079239 0.12515987 -Pd 5.92464507 9.53401557 14.41537072 0.14555410 -0.20560585 -0.23894952 -C 6.96246905 3.83047538 20.61690998 0.01290919 -0.08850543 0.46720478 -C 6.97013339 3.62401752 21.94539243 -0.33619180 -0.21544864 -0.72623297 -63 -Lattice="8.53522267 0.0 0.0 -4.26761134 12.31953277 3.48449006 0.0 0.0 31.36041058" Properties=species:S:1:pos:R:3:forces:R:3 energy=-353.48288397 stress="0.006250956611137688 7.936340372792938e-05 -6.482503779648212e-05 7.936340372792938e-05 0.008017085709056428 0.0005177691455675996 -6.482503779648212e-05 0.0005177691455675996 0.00604292789216064" free_energy=-353.48288397 dataset=OC2020-S2EF pbc="T T T" -Ru 2.13380567 5.30342728 17.99190398 -0.01466823 -0.06622464 -0.34494471 -Ru 2.13380567 0.37561418 14.50741381 0.21393127 -0.06244702 0.23315653 -Ru 2.11277859 10.20611237 21.54085289 0.11233399 0.06505106 0.12979951 -Ru -2.13380567 7.76733384 14.50741402 -0.09906249 -0.10148055 -0.69573327 -Ru 6.32447914 2.93128794 21.28613434 0.01973195 0.04211302 -0.13526953 -Ru -0.00000000 8.99928712 17.99190408 0.04199514 0.21425381 0.12260093 -Ru -0.00000000 4.07147401 14.50741392 0.17184850 0.01210253 -0.05979089 -Ru 4.26761133 1.60756745 17.99190388 -0.16914656 0.03071705 0.17045921 -Ru 4.26761133 11.46319367 14.50741381 0.88050263 0.02818639 2.25413967 -Ru 4.10572078 6.49836086 21.43791343 -0.01067279 0.02085760 0.01321162 -Ru 6.40141700 5.30342728 17.99190398 -0.15516469 0.06916530 0.09550121 -Ru 6.40141700 0.37561418 14.50741381 0.08941205 -0.11722714 0.19943554 -Ru -2.23161454 10.23218752 21.38029243 0.01237419 -0.01601193 -0.00169565 -Ru 2.13380566 7.76733384 14.50741402 0.75441861 -0.00402052 1.19362755 -Ru 2.13560865 3.16152178 21.39950449 0.01699645 0.05977637 -0.08948759 -Ru 0.32202546 6.37123646 21.53457851 0.00646090 -0.03186988 -0.06639415 -Ru 0.03082107 1.59259121 17.99955073 -0.01918919 0.00448677 0.02429108 -Ru -0.00000000 11.46319367 14.50741381 -0.95132725 -1.57652939 1.03754573 -Ru 4.26761133 8.99928712 17.99190408 -0.00616019 0.08847073 -0.02532902 -Ru 4.26761133 4.07147401 14.50741392 0.14014778 -0.08842274 0.55850976 -C 2.74997636 5.63696632 22.88403998 -0.02737536 -0.05301561 0.07535252 -C 1.60346022 4.95613793 22.10169087 0.08465392 0.06334425 -0.00980291 -Se -1.10316289 3.43456266 16.67041708 -0.07105491 -0.16905537 0.01413651 -Se 3.16444844 10.82628233 16.67041698 0.25753048 0.31529144 -0.38464430 -Se -1.13111182 8.35882454 20.16634129 -0.02174032 0.00320139 0.01888157 -Se 3.16444844 5.89846922 13.18592712 -0.51635881 -0.25088989 -0.21431415 -Se 3.12226097 1.04385631 20.22098782 -0.02795952 0.04118914 -0.08365676 -Se 3.23696847 7.13042250 16.67041719 -0.11558973 0.18726110 -0.59482027 -Se 3.23696847 2.20260939 13.18592702 0.28803481 0.22978604 -0.15044386 -Se 3.23696847 12.05823560 20.15490704 -0.15491196 0.04636582 0.09107980 -Se -1.03064286 9.59432905 13.18592691 0.54345322 0.57723479 0.52160973 -Se -1.05505714 4.66766080 20.16506025 0.02401678 -0.01215841 -0.03914396 -Se -2.13380567 9.04115653 16.67041698 0.00731516 -0.22620031 -0.04218216 -Se 6.40141700 4.11334342 13.18592712 -0.27713258 0.74051404 -0.38507149 -Se 2.13380567 1.64943686 16.67041708 0.11282596 0.08634894 0.02395578 -Se 2.26886882 11.42087632 23.65934487 -0.01653848 0.00446773 -0.18224298 -Se 2.19790967 6.57913104 20.06068915 0.01141214 0.03701038 -0.00523351 -Se -0.00000000 6.53538056 14.98738444 0.17926612 0.13612139 -0.29895866 -Se -0.00000000 1.60756745 11.50289427 -0.25106492 -0.98252322 -0.46099305 -Se -0.00000000 11.46319367 18.47187461 0.06443448 0.07788513 0.23209567 -Se 4.27311250 8.91497433 22.04573310 -0.03687228 0.02750616 -0.14298621 -Se 4.26761133 4.07147401 18.47187440 0.11895853 -0.17199361 -0.44558368 -Se -0.00000000 6.53538056 17.51193356 -0.14080109 0.04194609 -0.19098257 -Se -0.00000000 1.60756745 14.02744339 -0.04036639 0.14156925 -0.61107622 -Se -0.04611475 11.45906527 21.02937648 -0.03615291 0.03222061 -0.05182968 -Se 4.26761133 8.99928712 14.02744328 -0.48541186 0.52549320 -0.29731438 -Se 4.29590722 4.09694390 21.01559431 -0.03556017 0.01451817 -0.09419564 -Se 2.13380567 4.02960460 15.82890071 0.01188497 -0.19025707 -0.22340360 -Se -2.13380567 11.42132426 15.82890092 0.00926155 0.43665026 -0.75124271 -Se 2.13380566 8.95741771 19.31339088 0.01382546 0.39416121 -0.00539877 -Se -2.13380567 6.49351115 12.34441075 0.11617984 -0.30747959 0.79590087 -Se 6.40779098 1.48209363 19.34896791 -0.01149665 0.05030531 -0.03486933 -Se 5.29825419 5.94033863 15.82890081 0.04142788 -0.16885137 -0.15747114 -Se 5.29825420 1.01252552 12.34441065 -0.18595303 -0.22991128 -0.34766224 -Se -3.23696848 10.86815174 19.31339067 -0.09640723 -0.16543140 0.09710681 -Se 0.87310719 8.38495538 22.65252209 0.06021968 -0.03552623 -0.08587843 -Se 1.03990656 3.47364958 19.27965809 0.01123990 0.00726521 0.00828487 -Se 1.10316289 9.63619846 15.82890060 -0.29027793 0.13615255 -0.64888557 -Se 1.10316289 4.70838535 12.34441075 -0.14640771 0.04328919 0.77550370 -Se 5.37077423 2.24447880 15.82890071 -0.01479212 -0.04203724 0.04884319 -Se -3.14811865 12.09729012 22.84296704 0.02927535 0.02997532 -0.09399514 -Se 5.38658726 7.15924552 19.33112122 0.00332009 0.02693094 -0.02634019 -O 2.94503663 5.64174642 24.08206763 -0.02307241 -0.01962128 -0.25576099 -46 -Lattice="11.25554622 0.0 -0.0 -2.81388656 8.1229908 2.29752875 0.0 0.0 41.35551753" Properties=species:S:1:pos:R:3:forces:R:3 energy=-159.0457593 stress="0.00446709297656979 -4.0063404475312644e-05 -4.188919569085251e-05 -4.0063404475312644e-05 0.003516122608996193 -0.00022608528628955513 -4.188919569085251e-05 -0.00022608528628955513 0.003393588596546322" free_energy=-159.0457593 dataset=OC2020-S2EF pbc="T T T" -K 0.03336712 3.76284893 27.76307657 0.00251635 0.09581496 -0.03668270 -K 8.38111537 8.02001735 27.87518947 0.01917593 -0.02737840 -0.02510119 -K -0.00000000 6.49839264 22.89414257 0.00098915 -0.12398882 0.49359733 -K 2.81388655 4.87379448 25.19167146 -0.01213503 0.00914775 0.32145869 -K 2.81388655 1.62459816 22.89414243 0.00527620 -0.22873611 0.46169952 -K -0.00000000 3.24919632 20.59661395 0.00142083 -0.18051883 0.57379969 -K 0.00000000 0.00000000 18.29908493 0.00271403 -0.16105457 0.55172368 -K -0.00000000 6.49839264 16.00155617 0.00019298 -0.01418832 0.58808876 -K 2.81388655 4.87379448 18.29908506 -0.00090169 -0.12364517 0.78813620 -K 2.81388655 1.62459816 16.00155645 0.00002196 -0.24260089 0.50828101 -K 5.69320334 3.96557246 28.07510712 -0.01124202 0.02029086 -0.00190980 -K 5.80283115 0.00336170 25.99794724 0.00228459 -0.04861804 0.04001941 -K 5.62777311 6.49839264 22.89414257 -0.00053925 -0.11271551 0.48726840 -K 8.44165966 4.87379448 25.19167146 0.02664945 -0.05566001 0.25718726 -K 8.44165966 1.62459816 22.89414243 -0.00621007 -0.17171242 0.43604877 -K 5.62777311 3.24919632 20.59661395 -0.00156555 -0.18855579 0.56394721 -K 5.62777311 0.00000000 18.29908493 -0.00258837 -0.16162797 0.55744661 -K 5.62777311 6.49839264 16.00155617 0.00002698 -0.01409943 0.58723514 -K 8.44165966 4.87379448 18.29908506 0.00068540 -0.12286420 0.78752349 -K 8.44165966 1.62459816 16.00155645 -0.00019156 -0.24192381 0.50708376 -H 3.68674212 0.09492657 29.98149718 0.07178413 0.09307275 -0.02682051 -H 3.51642390 1.87088943 30.22185543 0.11404803 -0.09497511 -0.05597191 -H 5.08645326 1.06112188 30.54711361 -0.05795536 -0.00941119 -0.08217988 -H 3.86448270 1.39958620 27.95263462 0.02174637 -0.00083516 0.05831904 -C 4.20414458 1.06858147 29.88882592 -0.08192916 0.01455744 -0.05745390 -Cl -0.00000000 3.24919632 24.04290694 -0.02052194 0.13683136 -0.47744915 -Cl 0.00000000 0.00000000 21.74537833 -0.02162471 0.20651187 -0.60747061 -Cl -0.03607653 6.55926999 26.04936378 -0.01972527 -0.02637253 -0.14692890 -Cl 2.80566165 5.00614927 28.69699920 0.02698768 0.03057175 -0.14450675 -Cl 2.51031589 1.68369852 26.37504399 -0.01018946 0.05626824 -0.05524833 -Cl -0.00000000 3.24919632 17.15032055 -0.00054518 0.42872693 -0.49766796 -Cl 0.00000000 0.00000000 14.85279194 -0.00071390 -0.27010929 -0.44290137 -Cl -0.00000000 6.49839264 19.44784958 -0.00057778 0.13262691 -0.61164082 -Cl 2.81388655 4.87379448 21.74537805 0.00981472 0.13080996 -0.57150591 -Cl 2.81388655 1.62459816 19.44784944 -0.00199289 0.20595326 -0.61289952 -Cl 5.62777311 3.24919632 24.04290694 -0.01890518 0.10407649 -0.35044654 -Cl 5.62777311 0.00000000 21.74537833 0.02604390 0.18675224 -0.62363168 -Cl 5.67250614 6.59932860 26.10249208 0.01685384 -0.01413737 -0.08705854 -Cl 8.53452059 4.97092831 28.75923980 -0.01511071 0.03888576 -0.15573958 -Cl 8.57528393 1.73732610 26.44006996 0.00628770 0.04232388 -0.14625179 -Cl 5.62777311 3.24919632 17.15032055 0.00065563 0.42966663 -0.49717031 -Cl 5.62777311 0.00000000 14.85279194 0.00050029 -0.27004333 -0.44340287 -Cl 5.62777311 6.49839264 19.44784958 0.00076683 0.13273491 -0.60625456 -Cl 8.44165966 4.87379448 21.74537805 -0.01111399 0.13191820 -0.57268630 -Cl 8.44165966 1.62459816 19.44784944 0.00204036 0.20159810 -0.60966643 -O 4.66353064 1.29770488 28.54523120 -0.06320428 0.07663204 -0.02221614 -10 -Lattice="11.04614568 0.0 -3.01605231 4.28781326 8.73740678 4.83590199 0.0 0.0 43.47202647" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.70668124 stress="0.0005188799157391875 0.00013321026984742282 -4.2788853057766455e-06 0.00013321026984742282 0.00041315716470102673 0.0001964658552081651 -4.2788853057766455e-06 0.0001964658552081651 0.0002628954664122384" free_energy=-17.70668124 dataset=OC2020-S2EF pbc="T T T" -Cs 7.79120288 8.37334814 23.10090063 0.00155646 -0.01596271 0.02531546 -Cs 5.47232191 3.75295632 26.04455343 -0.05986459 -0.06421925 -0.05334177 -Cs 2.22176271 0.49383011 23.90545847 0.07990602 0.08047457 0.06565150 -Cs 4.16358985 4.73276203 20.68294936 0.01459548 -0.01501000 0.00388387 -Cs 13.31427572 8.37334814 21.59287448 -0.00136106 -0.01056583 0.02583945 -Cs 11.21818812 3.98380752 24.56761086 0.00170881 0.00538775 -0.03912568 -Cs 7.49833206 0.36664597 22.25008904 -0.01366400 0.01883281 -0.00015709 -Cs 9.68666269 4.73276203 19.17492320 0.00653479 -0.01918274 0.02977478 -H 4.25847173 0.75546249 26.42207147 0.03867078 -0.12400166 0.13229400 -O 4.06954622 1.42892748 25.74907602 -0.06808269 0.14424706 -0.19013451 -131 -Lattice="13.26561544 0.0 0.0 0.0 11.88703654 1.24762963 0.0 0.0 40.2457761" Properties=species:S:1:pos:R:3:forces:R:3 energy=-436.41550185 stress="0.0038225218309214763 0.00023752837549831263 -0.00024268806881344305 0.00023752837549831263 0.0031629640978468585 -0.00018144221818368954 -0.00024268806881344305 -0.00018144221818368954 0.002573551103211804" free_energy=-436.41550185 dataset=OC2020-S2EF pbc="T T T" -Na 0.62393708 5.45046159 28.32780031 -0.10918316 0.10956401 0.03333027 -Na 0.62393708 11.39397986 18.89017110 -0.01927172 0.02431386 -0.07361531 -Na 0.62393708 9.40833409 27.31199836 -0.00849574 -0.00943378 -0.03033830 -Na 0.62393708 3.46481582 16.62673952 0.00536222 0.02172963 -0.08028343 -Na 6.00887064 6.43657495 11.90792491 0.09526723 -0.04854150 -0.10447486 -Na 6.00887064 0.49305668 21.34555412 0.00434893 0.00539694 -0.07125674 -Na 6.00887064 2.47870245 12.92372687 0.03527816 -0.02507269 -0.14174948 -Na 6.00887064 8.42222072 23.60898571 0.03062753 0.02669742 -0.08449940 -Na 5.56403900 10.15858594 30.54981393 -0.06558806 0.00757645 -0.14879839 -Na 5.56403900 4.21506767 19.86455509 0.00122862 0.00522754 -0.09354502 -Na 2.24763514 7.67196887 30.43261416 -0.26533109 -0.25215612 -0.03068614 -Na 2.24763514 1.72845060 19.74735532 0.03726480 -0.00365715 -0.09396711 -Na 1.06876872 1.72845060 29.80879934 -0.14643669 -0.09016065 -0.22186936 -Na 1.06876872 7.67196887 20.37117013 -0.03587228 -0.00588990 -0.09334642 -Na 4.38517258 4.21506767 29.92599912 0.17685197 0.03031631 -0.23171605 -Na 4.38517258 10.15858594 20.48836991 0.00275935 0.00764767 -0.09495317 -Na 3.94034094 8.42222072 13.54754168 -0.03985170 -0.02564922 -0.14235783 -Na 3.94034094 2.47870245 22.98517089 -0.02597575 0.02671873 -0.08140257 -Na 3.94034094 6.43657495 21.96936894 0.00126901 0.00541446 -0.06849452 -Na 3.94034094 0.49305668 11.28411010 -0.09995329 -0.04759333 -0.10393838 -Na 2.69246678 3.46481582 26.68818354 -0.02310871 0.00316483 -0.09900436 -Na 2.69246678 9.40833409 17.25055433 -0.00417910 0.02318272 -0.08023534 -Na 2.69246678 5.45046159 18.26635629 0.02022956 0.02254259 -0.07207113 -Na 2.69246678 11.39397986 28.95161513 0.00657066 0.03873536 -0.11415494 -Na 2.24763514 7.18682681 25.20718451 -0.01816615 0.01075320 -0.09459043 -Na 2.24763514 1.24330854 14.52192567 0.00012847 -0.03877659 -0.05854268 -Na 5.56403900 4.70020973 25.08998474 0.05226921 -0.00211578 -0.11059718 -Na 5.56403900 10.64372800 15.65235553 0.02248672 0.00625309 -0.04872207 -Na 4.38517258 4.70020973 15.02854071 -0.02609750 0.00552016 -0.05020555 -Na 4.38517258 10.64372800 25.71379955 -0.05463192 -0.00826513 -0.11431131 -Na 1.06876872 7.18682681 15.14574049 0.00059316 -0.03879572 -0.05996856 -Na 1.06876872 1.24330854 24.58336970 -0.00162860 0.00980460 -0.09272011 -Na 7.25674480 5.45046159 28.32780031 -0.00716197 0.06012488 -0.15992825 -Na 7.25674480 11.39397986 18.89017110 -0.01868160 0.02360997 -0.06517071 -Na 7.25674480 9.40833409 27.31199836 0.06825153 -0.02101342 -0.05338656 -Na 7.25674480 3.46481582 16.62673952 0.00339271 0.02163840 -0.07737395 -Na 12.64167836 6.43657495 11.90792491 0.09979421 -0.04768950 -0.10410464 -Na 12.64167836 0.49305668 21.34555412 -0.00085805 0.00731421 -0.06704244 -Na 12.64167836 2.47870245 12.92372687 0.03977840 -0.02559083 -0.14221146 -Na 12.64167836 8.42222072 23.60898571 0.01348981 0.01931091 -0.05632608 -Na 12.19684672 10.15858594 30.54981393 -0.01127474 -0.03207235 -0.15476602 -Na 12.19684672 4.21506767 19.86455509 -0.00080538 0.00575770 -0.09451336 -Na 8.88044286 7.67196887 30.43261416 0.11218609 0.00442768 -0.20086703 -Na 8.88044286 1.72845060 19.74735532 0.03282025 -0.00840556 -0.09219604 -Na 7.70157644 1.72845060 29.80879934 -0.06671589 0.01370488 -0.15385578 -Na 7.70157644 7.67196887 20.37117013 -0.03608204 -0.00420201 -0.09208012 -Na 11.01798030 4.21506767 29.92599912 0.32517441 0.16360500 -0.02303009 -Na 11.01798030 10.15858594 20.48836991 -0.00342803 0.00620553 -0.09395991 -Na 10.57314866 8.42222072 13.54754168 -0.03548756 -0.02505735 -0.14262931 -Na 10.57314866 2.47870245 22.98517089 -0.02664971 0.03124779 -0.07255536 -Na 10.57314866 6.43657495 21.96936894 -0.00061127 0.00818155 -0.06217747 -Na 10.57314866 0.49305668 11.28411010 -0.09517361 -0.04836411 -0.10446189 -Na 9.32527450 3.46481582 26.68818354 -0.00701893 0.03040344 -0.04626403 -Na 9.32527450 9.40833409 17.25055433 -0.00457543 0.02261440 -0.07744733 -Na 9.32527450 5.45046159 18.26635629 0.01893054 0.02288733 -0.07031312 -Na 9.32527450 11.39397986 28.95161513 0.05824809 0.02809490 -0.15609088 -Na 8.88044286 7.18682681 25.20718451 0.02805420 0.02530603 -0.05695555 -Na 8.88044286 1.24330854 14.52192567 0.00015877 -0.03979656 -0.05621459 -Na 12.19684672 4.70020973 25.08998474 0.03649288 0.00547657 -0.09159098 -Na 12.19684672 10.64372800 15.65235553 0.02611038 0.00659032 -0.05080563 -Na 11.01798030 4.70020973 15.02854071 -0.02259229 0.00558211 -0.04941928 -Na 11.01798030 10.64372800 25.71379955 -0.05632089 -0.04319352 -0.08515491 -Na 7.70157644 7.18682681 15.14574049 -0.00063466 -0.03993715 -0.05638121 -Na 7.70157644 1.24330854 24.58336970 0.01045464 0.02169278 -0.11150546 -Si 3.56793293 8.65242412 27.85113676 0.00462122 -0.14806477 0.03566896 -Si 3.56793293 2.70890585 17.16587792 0.06707821 -0.17332626 0.05380847 -Si 3.56793293 6.20637155 27.78866192 -0.04262140 0.11143395 0.04663139 -Si 3.56793293 0.26285328 17.10340308 0.09725468 0.16689342 0.05524067 -Si 3.06487479 3.23461242 12.38458847 -0.24262167 0.15006528 -0.27097120 -Si 3.06487479 9.17813069 23.06984731 -0.09855449 0.16280651 0.04953331 -Si 3.06487479 5.68066499 12.44706331 -0.22853451 0.01282642 0.12647852 -Si 3.06487479 11.62418326 23.13232215 -0.09408130 -0.16385011 0.04546610 -Si 5.25709972 7.42181664 29.07072876 0.11111951 -0.00606366 0.16995245 -Si 5.25709972 1.47829837 18.38546992 -0.05404990 -0.01139302 -0.04234812 -Si 5.25709972 7.43697903 26.56906991 -0.18976965 -0.08847918 0.33837690 -Si 5.25709972 1.49346076 15.88381107 -0.14866746 -0.01360648 0.27098797 -Si 1.37570800 4.46521990 11.16499647 0.47822094 -0.29340845 0.03848070 -Si 1.37570800 10.40873817 21.85025531 0.16140204 -0.00443311 0.26929138 -Si 1.37570800 4.45005751 13.66665531 0.17575638 0.20412962 0.48476920 -Si 1.37570800 10.39357578 24.35191415 0.05898886 -0.02481056 -0.04305336 -Si 0.25152907 5.68066499 22.50850734 0.09973936 -0.16982827 0.04324475 -Si 0.25152907 11.62418326 13.07087813 0.22956630 0.01366371 0.12469016 -Si 0.25152907 9.17813069 13.00840329 0.24295910 0.14851736 -0.26923103 -Si 0.25152907 3.23461242 22.44603250 0.10320283 0.16589459 0.04492282 -Si 6.38127865 6.20637155 17.72721789 -0.09906437 0.16686900 0.05289400 -Si 6.38127865 0.26285328 27.16484710 -0.00892322 0.15075329 0.13966302 -Si 6.38127865 2.70890585 27.22732194 -0.02511745 -0.13064563 -0.00651749 -Si 6.38127865 8.65242412 17.78969273 -0.06683243 -0.17318646 0.05355058 -Si 1.94069586 4.45005751 23.72809934 -0.05487356 -0.02748839 -0.04328164 -Si 1.94069586 10.39357578 14.29047013 -0.17638083 0.20218267 0.48579233 -Si 1.94069586 10.40873817 11.78881128 -0.47960022 -0.29203645 0.03877575 -Si 1.94069586 4.46521990 21.22644049 -0.15181187 -0.00680284 0.26270279 -Si 4.69211186 7.43697903 16.50762589 0.14950789 -0.01471855 0.26911034 -Si 4.69211186 1.49346076 25.94525510 0.15373509 0.00998284 0.30280541 -Si 4.69211186 1.47829837 28.44691394 -0.09862070 0.01800240 0.12973553 -Si 4.69211186 7.42181664 19.00928473 0.05372754 -0.01182894 -0.04346992 -Si 10.20074065 8.65242412 27.85113676 -0.06687684 -0.03671077 -0.11260535 -Si 10.20074065 2.70890585 17.16587792 0.06620514 -0.17458934 0.05425467 -Si 10.20074065 6.20637155 27.78866192 -0.05381833 0.09953276 0.12567375 -Si 10.20074065 0.26285328 17.10340308 0.09908509 0.16809115 0.05150150 -Si 9.69768251 3.23461242 12.38458847 -0.23886612 0.15267069 -0.27599690 -Si 9.69768251 9.17813069 23.06984731 -0.12519257 0.17267711 0.06045574 -Si 9.69768251 5.68066499 12.44706331 -0.22457725 0.01158305 0.13267525 -Si 9.69768251 11.62418326 23.13232215 -0.09909876 -0.16522997 0.03888089 -Si 11.88990744 7.42181664 29.07072876 -0.05976066 0.17515684 0.04423671 -Si 11.88990744 1.47829837 18.38546992 -0.05186751 -0.01254430 -0.04311951 -Si 11.88990744 7.43697903 26.56906991 -0.21930559 0.04106321 0.27017611 -Si 11.88990744 1.49346076 15.88381107 -0.14691890 -0.01427004 0.27018100 -Si 8.00851572 4.46521990 11.16499647 0.46951337 -0.30004525 0.04351477 -Si 8.00851572 10.40873817 21.85025531 0.14429697 0.02933106 0.24684736 -Si 8.00851572 4.45005751 13.66665531 0.17007434 0.21037109 0.47776394 -Si 8.00851572 10.39357578 24.35191415 0.05303949 -0.04658742 -0.06619199 -Si 6.88433679 5.68066499 22.50850734 0.09167728 -0.16526669 0.04702581 -Si 6.88433679 11.62418326 13.07087813 0.22464904 0.01120320 0.13336979 -Si 6.88433679 9.17813069 13.00840329 0.23900275 0.15319672 -0.27662694 -Si 6.88433679 3.23461242 22.44603250 0.09939348 0.16354399 0.04236328 -Si 13.01408637 6.20637155 17.72721789 -0.09712194 0.16695520 0.05358907 -Si 13.01408637 0.26285328 27.16484710 0.00522801 0.10189611 0.06424503 -Si 13.01408637 2.70890585 27.22732194 0.00460260 -0.13382200 0.01254430 -Si 13.01408637 8.65242412 17.78969273 -0.06890424 -0.17368277 0.05651311 -Si 8.57350358 4.45005751 23.72809934 -0.06235293 -0.02880203 -0.04594644 -Si 8.57350358 10.39357578 14.29047013 -0.17030907 0.21018017 0.47735932 -Si 8.57350358 10.40873817 11.78881128 -0.46898242 -0.30069042 0.04313653 -Si 8.57350358 4.46521990 21.22644049 -0.16330121 -0.00771616 0.26156870 -Si 11.32491958 7.43697903 16.50762589 0.14896774 -0.01498341 0.27218306 -Si 11.32491958 1.49346076 25.94525510 0.21683686 0.04618122 0.31391961 -Si 11.32491958 1.47829837 28.44691394 -0.07040440 -0.06824323 0.14722910 -Si 11.32491958 7.42181664 19.00928473 0.05117251 -0.01096125 -0.03996760 -H 0.18056267 5.55341723 33.01575503 0.02505372 -0.01631818 -0.76630126 -N 0.27657999 5.53112107 32.00052891 0.32007635 0.01187711 -1.76580176 -O 0.40554459 5.50117430 30.63694132 0.00400009 -0.17800343 2.31151390 -101 -Lattice="10.52415026 0.0 -0.29310481 -0.86813906 15.60142286 1.3321445 0.0 0.0 32.50333509" Properties=species:S:1:pos:R:3:forces:R:3 energy=-630.39558136 stress="0.01146574927602389 -0.001255242988751019 -0.0005105402296980016 -0.001255242988751019 0.009867609753352857 0.00010167054486081789 -0.0005105402296980016 0.00010167054486081789 0.005636687311971043" free_energy=-630.46480812 dataset=OC2020-S2EF pbc="T T T" -Ti 2.70423107 5.43340176 21.40622089 0.00955049 0.16689001 -0.04145798 -Ti 4.68476297 1.13951607 19.46960148 -0.01547525 -0.05453469 0.01651132 -Ti 1.05184611 4.60261929 17.98158619 0.10066675 0.16683169 0.01290762 -Ti 1.14576872 3.27940738 20.50068507 0.03258775 -0.07442139 -0.02970422 -Ti 2.68529621 6.76948359 19.02062595 -0.14475425 0.04137761 -0.09113215 -Ti 4.68047103 2.43575498 16.79599403 -0.07304066 -0.02667652 0.16680777 -Ti 0.14054986 6.03409773 20.40730761 -0.06665105 0.07681178 -0.04362397 -Ti 2.08560593 1.78569564 18.16806994 -0.03586282 0.01237997 0.23939839 -Ti 3.77106616 2.74426111 21.66501910 0.06407648 -0.04303923 -0.07795435 -Ti 3.04702082 0.26889068 15.75695459 0.05673732 0.02499650 -0.06194280 -Ti 4.60812611 3.73587350 14.19839492 -0.03018320 0.17684040 -0.28779718 -Ti 0.90715627 7.20285633 12.78638764 -0.09658724 -0.33401969 0.53864410 -Ti 0.97950119 5.90273781 15.38398708 -0.01162907 0.02031109 -0.26202856 -Ti 2.97467590 1.56900920 13.15935516 0.07587619 0.16188049 0.35540086 -Ti 4.53578118 5.03599218 11.60079582 0.06844248 -0.39003251 1.05407341 -Ti 0.37981079 0.91895002 14.53143108 0.08195863 -0.17803653 -0.11266522 -Ti 1.94091608 4.38593284 12.97287141 -0.16701187 0.24860449 0.02876806 -Ti 3.64671122 5.25267847 16.60951026 0.04575018 -0.09125797 0.04027481 -Ti 2.26449852 13.22993872 22.07380862 0.01324740 0.17048490 -0.05692064 -Ti 4.23969822 8.93679113 20.14241746 0.01913338 -0.04103846 0.01366759 -Ti 0.61777658 12.40333072 18.64765844 0.10117625 0.17698151 -0.01132649 -Ti 0.70918622 11.07619646 21.15559685 0.04277346 -0.06703858 -0.00986361 -Ti 2.25122668 14.57019502 19.68669820 -0.13976388 0.03249763 -0.09709939 -Ti 4.24640150 10.23646641 17.46206628 -0.07830265 -0.03334213 0.17633947 -Ti -0.29910362 13.83689039 21.06665469 -0.03673652 0.06380215 -0.02540827 -Ti 1.65153640 9.58640707 18.83414219 -0.03610093 0.00347321 0.23969921 -Ti 3.33235167 10.55741202 22.33446797 0.06510076 -0.07148855 -0.07569720 -Ti 2.61295129 8.06960211 16.42302684 0.05610419 0.02535047 -0.06230241 -Ti 4.17405658 11.53658493 14.86446717 -0.02958346 0.17666394 -0.28874133 -Ti 0.47308674 15.00356776 13.45245989 -0.09615006 -0.33357876 0.53835435 -Ti 0.54543166 13.70344924 16.05005933 -0.01481424 0.01999063 -0.26245490 -Ti 2.54060637 9.36972063 13.82542741 0.07494595 0.16260533 0.35620830 -Ti 4.10171165 12.83670361 12.26686807 0.06828823 -0.39032611 1.05441917 -Ti -0.05425874 8.71966145 15.19750333 0.08294107 -0.17754845 -0.11469492 -Ti 1.50684655 12.18664427 13.63894366 -0.16638824 0.24829108 0.02803775 -Ti 3.21264169 13.05338990 17.27558251 0.04656704 -0.09207383 0.04384952 -Ti 7.96883902 5.43641892 21.26086142 0.00355953 0.16036893 -0.04962499 -Ti 9.94717296 1.13570745 19.32762943 -0.01867484 -0.03846249 0.00729542 -Ti 6.31392124 4.60261929 17.83503379 0.09596867 0.17617129 0.00576464 -Ti 6.40584849 3.28357359 20.35143409 0.04384646 -0.07568449 -0.01846419 -Ti 7.94737134 6.76948359 18.87407355 -0.14325263 0.02465506 -0.10436515 -Ti 9.94254616 2.43575498 16.64944162 -0.07431358 -0.02883262 0.17268376 -Ti 5.40057420 6.03829748 20.26221655 -0.06476519 0.06540877 -0.05105331 -Ti 7.34768106 1.78569564 18.02151754 -0.03740127 0.01879625 0.23378738 -Ti 9.02850419 2.75215636 21.52182356 0.06932517 -0.05517614 -0.08373905 -Ti 8.30909595 0.26889068 15.61040219 0.05638779 0.02631912 -0.06411159 -Ti 9.87020124 3.73587350 14.05184251 -0.02997287 0.17663291 -0.28818523 -Ti 6.16923140 7.20285633 12.63983524 -0.09691746 -0.33393531 0.53826107 -Ti 6.24157632 5.90273781 15.23743467 -0.01329264 0.01886239 -0.26219181 -Ti 8.23675103 1.56900920 13.01280275 0.07588389 0.16225914 0.35533284 -Ti 9.79785631 5.03599218 11.45424341 0.06850675 -0.39016036 1.05359144 -Ti 5.64188592 0.91895002 14.38487868 0.08291651 -0.17878755 -0.11333100 -Ti 7.20299121 4.38593284 12.82631900 -0.16688903 0.24873422 0.02877425 -Ti 8.90878635 5.25267847 16.46295786 0.04633441 -0.09395970 0.04140500 -Ti 7.54217339 13.23968446 21.92604971 -0.00718476 0.14900861 -0.04848411 -Ti 9.51029303 8.93084948 19.98628451 -0.00469947 -0.01737799 0.03137837 -Ti 5.87985171 12.40333072 18.50110604 0.09986582 0.16603147 0.00766071 -Ti 5.97699918 11.08051696 21.01672392 0.02323997 -0.06705757 -0.01783254 -Ti 7.51330181 14.57019502 19.54014580 -0.13790098 0.03722620 -0.09677154 -Ti 9.50847663 10.23646641 17.31551387 -0.07357299 -0.02868572 0.16575629 -Ti 4.96739871 13.83356541 20.92332045 -0.05837899 0.08154553 -0.02311900 -Ti 6.91361153 9.58640707 18.68758979 -0.04270634 0.01640613 0.23650028 -Ti 8.61775189 10.54139653 22.18037007 0.03950450 -0.04085952 -0.06845080 -Ti 7.87502642 8.06960211 16.27647444 0.05562828 0.02690519 -0.05889186 -Ti 9.43613171 11.53658493 14.71791476 -0.02900797 0.17653789 -0.28749912 -Ti 5.73516187 15.00356776 13.30590749 -0.09656575 -0.33404659 0.53880880 -Ti 5.80750679 13.70344924 15.90350692 -0.01276839 0.02107674 -0.26238062 -Ti 7.80268150 9.36972063 13.67887500 0.07554663 0.16169280 0.35654077 -Ti 9.36378678 12.83670361 12.12031566 0.06814838 -0.38985523 1.05412245 -Ti 5.20781639 8.71966145 15.05095093 0.08242342 -0.17746625 -0.11213096 -Ti 6.76892168 12.18664427 13.49239125 -0.16691763 0.24853464 0.02808434 -Ti 8.47471682 13.05338990 17.12903011 0.04880561 -0.09218024 0.04031035 -In 0.01808619 7.41954277 17.79510243 -0.02255532 -0.03458865 0.28865762 -In 2.09921231 0.46202459 20.94713358 -0.05877590 -0.05658829 -0.15328170 -In 3.71905614 3.95255995 19.20710970 0.12808473 -0.07137238 -0.58269142 -In 0.30746587 2.21906854 11.93383197 0.07035531 0.11180249 -0.22819011 -In 2.01326100 3.08581432 15.57047084 0.00467063 0.02107266 -0.13261170 -In 3.57436629 6.55279714 14.01191117 -0.02950260 0.13978285 -0.62239288 -In -0.41598334 15.22025420 18.46117468 -0.02616504 -0.02194760 0.28307886 -In 1.65531561 8.26554334 21.63165705 -0.04702467 -0.05993569 -0.18997733 -In 3.28498661 11.75327138 19.87318195 0.13270165 -0.07780469 -0.59363237 -In -0.12660366 10.01977997 12.59990422 0.07083959 0.11156802 -0.22808753 -In 1.57919147 10.88652575 16.23654309 0.00528544 0.02047882 -0.13384626 -In 3.14029676 14.35350857 14.67798342 -0.02964532 0.14037938 -0.62275670 -In 5.28016132 7.41954277 17.64855003 -0.02819487 -0.02519552 0.30045053 -In 7.35806855 0.46838826 20.80021006 -0.05682785 -0.07132068 -0.14916233 -In 8.98113127 3.95255995 19.06055730 0.13259468 -0.08162740 -0.58137103 -In 5.56954100 2.21906854 11.78727957 0.07013656 0.11183916 -0.22822633 -In 7.27533613 3.08581432 15.42391844 0.00529727 0.02077086 -0.13259129 -In 8.83644142 6.55279714 13.86535876 -0.02987763 0.14023816 -0.62273207 -In 4.84609179 15.22025420 18.31462228 -0.02609895 -0.02717071 0.29052521 -In 6.92643771 8.26930531 21.46899376 -0.06284358 -0.07222461 -0.15837135 -In 8.54706174 11.75327138 19.72662955 0.12332340 -0.09140760 -0.60174048 -In 5.13547147 10.01977997 12.45335182 0.07053203 0.11133068 -0.22816691 -In 6.84126660 10.88652575 16.08999069 0.00518577 0.02021846 -0.13259368 -In 8.40237189 14.35350857 14.53143101 -0.02998901 0.14013972 -0.62253373 -H 5.97703180 13.13075221 26.26110274 -0.02285897 -0.09564241 0.00684306 -H 4.71817630 11.97516948 26.81351500 0.08076096 0.00937836 -0.05827989 -H 6.23328046 11.36073459 26.06496945 -0.03779857 0.05084985 0.02238472 -H 5.02510993 12.21894858 25.05548063 0.05445685 -0.00814457 0.09902703 -C 5.48898598 12.16794518 26.05367824 -0.07366425 0.04586437 -0.06370738 -76 -Lattice="7.3749492 0.0 4.2579289 0.0 14.40010624 -2.83861927 0.0 0.0 34.06343124" Properties=species:S:1:pos:R:3:forces:R:3 energy=-800.73382847 stress="0.01916298892482254 0.0008043326642455524 0.005690560735711867 0.0008043326642455524 0.022160345319651293 -0.0013503792789834224 0.005690560735711867 -0.0013503792789834224 0.012311895095654612" free_energy=-800.73382847 dataset=OC2020-S2EF pbc="T T T" -Re 1.63650123 12.87528446 16.90151196 -0.09295159 0.17663120 0.12433730 -Re 1.59680446 5.50809953 17.11885730 0.03942540 0.20149243 -0.08233079 -Re 1.69277821 8.44001848 16.91068466 0.02828283 -0.17803121 0.00669848 -Re 1.64394580 1.18711553 19.77016305 -0.10050798 -0.26999821 0.21813816 -Re 0.82455642 10.69376470 15.63034820 -0.03757579 -0.11043650 0.01849558 -Re 0.87126669 3.29101684 18.39065229 -0.02442040 0.17634436 -0.04564699 -Re 1.63887758 12.79501640 14.22653858 0.29349296 0.41610481 -0.39648568 -Re 1.63887758 5.59496328 14.22653880 0.15836832 -0.58203965 -0.27188692 -Re 1.63887758 8.45290340 14.22653869 0.33384729 0.00336867 -0.55456295 -Re 1.63887758 1.25285028 17.06515807 0.16487846 -0.03634431 -0.29052037 -Re 0.81943879 10.62395990 12.80722893 0.51781192 -0.17710004 -0.38230631 -Re 0.81943879 3.42390678 15.64584831 0.73629768 -0.06533813 -0.75879986 -Re 1.63887758 12.79501640 11.38791942 0.66957406 0.50549324 -1.18494676 -Re 1.63887758 5.59496328 11.38791931 -0.63950875 1.84778441 1.04559624 -Re 1.63887758 8.45290340 11.38791953 0.67335880 -0.11860356 -1.39094467 -Re 1.63887758 1.25285028 14.22653858 0.59272407 -1.23546284 -1.03521770 -Re 0.81943879 10.62395990 9.96860977 -0.94242070 -0.09182276 1.69704935 -Re 0.81943879 3.42390678 12.80722916 -0.42827057 0.89625961 0.46775781 -Re 4.16635845 12.85425066 18.34966981 -0.05073129 0.14846161 0.05851149 -Re 4.10561541 5.49938776 18.51005748 0.05515078 0.32019618 -0.05901054 -Re 3.97954670 8.28281064 18.70020653 -0.14593793 0.01563943 0.28204505 -Re 4.16532853 1.38957713 21.19463242 -0.02766936 -0.21307941 0.02216212 -Re 3.23733019 10.56635602 17.13734423 0.08243521 0.08728659 0.04476689 -Re 3.28204879 3.38400207 19.77255937 -0.07762558 0.03423484 0.14241088 -Re 4.09719403 12.79501640 15.64584824 -0.16085636 -0.05049146 -0.30521179 -Re 4.09719403 5.59496328 15.64584847 0.20905429 -0.58159856 -0.26591114 -Re 4.09719403 8.45290340 15.64584835 0.31206051 0.31086382 -0.28682218 -Re 4.09719403 1.25285028 18.48446774 -0.08143104 0.25085751 -0.42516940 -Re 3.27775517 10.62395990 14.22653855 0.05817506 -0.11187575 -0.60879704 -Re 3.27775517 3.42390678 17.06515793 0.10777985 -0.33035610 -1.16682661 -Re 4.09719403 12.79501640 12.80722908 0.66715389 0.51010483 -1.15872941 -Re 4.09719403 5.59496328 12.80722897 -0.61436295 1.76672567 1.08068075 -Re 4.09719403 8.45290340 12.80722920 0.90930918 -0.20300113 -1.25075839 -Re 4.09719403 1.25285028 15.64584824 0.58283904 -1.23207070 -0.97149303 -Re 3.27775517 10.62395990 11.38791939 -1.04759517 -0.18290680 1.76138025 -Re 3.27775517 3.42390678 14.22653877 -0.26111614 0.93826982 0.60828648 -Re 6.69441942 12.86900270 19.81932484 -0.12376517 0.18040650 0.13161479 -Re 6.53538933 5.51685725 19.92875976 0.03551389 0.23323238 -0.12279554 -Re 6.66961134 8.44304552 19.78785297 -0.00169701 -0.17672527 -0.01638877 -Re 6.66772299 1.18546225 22.66638892 -0.07094841 -0.23695118 0.21445461 -Re 5.68027533 10.58134811 18.54925049 -0.06302556 0.10181595 0.02612770 -Re 5.83967527 3.38168193 21.25633643 0.04766774 0.09375263 0.07973325 -Re 6.55551041 12.79501640 17.06515786 0.25959561 -0.02420480 0.01471353 -Re 6.55551041 5.59496328 17.06515808 0.23944325 -0.57834775 -0.50765031 -Re 6.55551041 8.45290340 17.06515797 -0.03371845 0.29858555 -0.37849239 -Re 6.55551041 1.25285028 19.90377735 0.31182522 0.25547770 -0.05959267 -Re 5.73607162 10.62395990 15.64584821 0.03157864 -0.39183447 -0.07762200 -Re 5.73607162 3.42390678 18.48446759 0.53875745 -0.39635012 -0.48279686 -Re 6.55551041 12.79501640 14.22653870 0.54633540 0.49766359 -1.00549656 -Re 6.55551041 5.59496328 14.22653859 -0.64476393 1.77491883 1.12185156 -Re 6.55551041 8.45290340 14.22653881 0.76638528 -0.24226980 -1.32273018 -Re 6.55551041 1.25285028 17.06515786 0.59567717 -1.28998853 -1.00466596 -Re 5.73607162 10.62395990 12.80722905 -0.94165520 -0.11061915 1.68189006 -Re 5.73607162 3.42390678 15.64584844 -0.20076853 1.08320873 0.39788865 -H 3.18844284 10.82594803 19.97777752 0.21962533 0.10823292 -0.27381167 -H 2.76854354 8.31081712 21.19435781 0.08422932 -0.03951303 -0.25672320 -N 0.06845273 14.22960869 16.94501324 0.13208125 0.03736417 -0.17052887 -N 0.75892593 6.93434913 15.75692171 -0.02239735 -0.01538044 0.00095969 -N 0.81943879 14.22398646 12.80722916 -0.30691747 -0.14383768 0.58487862 -N 0.81943879 7.02393334 12.80722904 -0.05071355 -0.93337533 0.26311898 -N 0.81943879 14.22398646 9.96860966 -0.58180220 0.00892570 0.87879213 -N 0.81943879 7.02393334 9.96860989 -0.49862086 -0.31771930 0.90527781 -N 3.24570202 14.26815072 17.14297155 0.07360494 -0.05521519 0.00154277 -N 3.20571629 6.95008038 17.20110941 -0.00221016 -0.03925699 -0.03141709 -N 3.27775517 14.22398646 14.22653877 -0.36446662 -0.14121143 0.49723943 -N 3.27775517 7.02393334 14.22653866 -0.24701859 -0.94597847 0.14619425 -N 3.27775517 14.22398646 11.38791928 -0.48509490 -0.11897906 0.84025255 -N 3.27775517 7.02393334 11.38791950 -0.49500270 -0.35909138 0.88491050 -N 5.66758304 14.26275414 18.56531955 0.00659625 -0.01231206 -0.10110604 -N 5.67635710 7.00660324 18.58744980 0.01865359 -0.01603575 0.06194143 -N 5.73607162 14.22398646 15.64584844 -0.28468451 0.07437347 0.52011740 -N 5.73607162 7.02393334 15.64584832 -0.06310051 -0.65092296 0.16347469 -N 5.73607162 14.22398646 12.80722894 -0.44588143 0.00227181 0.93190362 -N 5.73607162 7.02393334 12.80722917 -0.54523622 -0.29571943 0.85994209 -N 3.70464673 11.10838898 19.13231105 -0.00487482 -0.02258339 0.06253142 -N 3.16605168 8.43568620 20.25678727 0.11175582 -0.03136891 -0.14547170 -59 -Lattice="11.41723485 0.0 -0.0 -0.0 13.66409322 -0.0 0.0 0.0 31.5558716" Properties=species:S:1:pos:R:3:forces:R:3 energy=-306.57949991 stress="0.006124652402617309 -1.7344529709916984e-07 -7.428020010713666e-08 -1.7344529709916984e-07 0.00841768359050568 -2.4776063690268525e-05 -7.428020010713666e-08 -2.4776063690268525e-05 0.005063496236731507" free_energy=-306.57949991 dataset=OC2020-S2EF pbc="T T T" -Y 1.90287251 4.55469769 12.23720449 0.00000368 0.00023925 0.74662827 -Y 1.90286578 11.37077385 16.12352182 0.00002519 0.02428769 -0.12560222 -Y 1.90282022 0.27473805 18.98878329 0.00025967 -0.02579471 -0.17110103 -Y 1.90287251 7.34917283 15.28599964 0.00000004 -0.36030791 -0.15876190 -Y 1.90286372 8.77781212 18.97099998 0.00011682 0.00372543 -0.19674834 -Y 1.90287251 1.76022270 15.28599964 0.00001749 0.44589508 -0.18272814 -Y 5.70861742 4.55469769 12.23720449 -0.03731853 0.00259073 0.72393519 -Y 5.70221144 11.39295709 16.08295738 -0.00363481 -0.01411137 -0.04298549 -Y 5.71141876 0.38730736 18.97191794 -0.03290347 -0.07892573 -0.20294774 -Y 5.70861742 7.34917283 15.28599964 -0.11556865 -0.27984121 -0.21141373 -Y 5.77719927 8.65418569 19.05190734 0.11394465 -0.03434567 -0.12309981 -Y 5.70861742 1.76022270 15.28599964 -0.00933155 0.46277135 -0.15829815 -Y 9.51436234 4.55469769 12.23720449 0.03729692 0.00258056 0.72394851 -Y 9.52075462 11.39294876 16.08294034 0.00367064 -0.01416508 -0.04298474 -Y 9.51163613 0.38717181 18.97202365 0.03257135 -0.07872921 -0.20320405 -Y 9.51436234 7.34917283 15.28599964 0.11554417 -0.27999772 -0.21123055 -Y 9.44570285 8.65407733 19.05184612 -0.11374104 -0.03423768 -0.12296005 -Y 9.51436234 1.76022270 15.28599964 0.00935470 0.46267585 -0.15839966 -In 0.00000000 4.55469769 14.84364344 -0.00205001 -0.01916849 -0.21678013 -In 11.33988628 11.35753307 19.02051019 -0.01202903 0.00404582 -0.09323515 -In 0.06466779 2.82982291 18.13907928 -0.01677994 -0.03716648 -0.06872407 -In 0.00000000 9.60641517 13.98278001 0.03311357 0.12508823 -0.67792909 -In 0.03978301 6.24826585 18.11970429 0.00390712 0.07157983 -0.05748183 -In 0.00000000 13.16707344 13.98278001 0.03146031 -0.12425955 -0.69031076 -In 3.80574491 4.55469769 14.84364344 0.00218573 -0.01923500 -0.21647217 -In 3.88304850 11.35761669 19.02051776 0.01209914 0.00399803 -0.09325905 -In 3.74099617 2.82994985 18.13912914 0.01718277 -0.03721268 -0.06890227 -In 3.80574491 9.60641517 13.98278001 -0.03309818 0.12506309 -0.67791168 -In 3.76608521 6.24823730 18.11963992 -0.00434092 0.07187737 -0.05731610 -In 3.80574491 13.16707344 13.98278001 -0.03146104 -0.12425668 -0.69032290 -In 7.61148994 4.55469769 14.84364344 0.00019806 -0.16285507 -0.09854019 -In 7.61151494 11.39904540 18.93014901 -0.00009420 -0.02547325 -0.05154113 -In 7.61162009 2.84444800 18.09465303 -0.00020573 0.02407781 -0.08547475 -In 7.61148994 9.60641517 13.98278001 -0.00001016 0.11393464 -0.67708602 -In 7.61139586 6.24035612 17.74993953 0.00106242 -0.01417824 -0.03703461 -In 7.61148994 13.16707344 13.98278001 -0.00003087 -0.08965960 -0.74696811 -H 7.61143514 6.23886906 20.63592784 0.00002690 0.53578943 0.00877894 -H 7.61150604 7.57596166 22.64068877 -0.00003629 0.11027228 -0.11180848 -H 7.61145340 9.16080422 21.66323681 0.00003156 -0.18998897 0.01408972 -Pd 0.00000000 2.27734892 12.95490650 0.00027022 0.36884292 0.56651188 -Pd 0.00000000 9.10939553 16.89939045 -0.07729819 0.05824565 -0.08513814 -Pd 0.00000000 6.83204661 12.95490650 -0.03062845 -0.37503972 0.52904868 -Pd 0.00000000 0.00000000 16.89939045 0.00950482 -0.15375471 -0.12832926 -Pd 1.90286566 4.53783265 16.86613751 -0.00005494 0.01959515 0.00146118 -Pd 1.90287251 11.38674430 12.95490650 -0.00000306 -0.01578333 1.10574561 -Pd 3.80574491 2.27734892 12.95490650 -0.00025713 0.36884578 0.56651850 -Pd 3.80574491 9.10939553 16.89939045 0.07726313 0.05832073 -0.08505130 -Pd 3.80574491 6.83204661 12.95490650 0.03063816 -0.37504594 0.52905009 -Pd 3.80574491 0.00000000 16.89939045 -0.00964224 -0.15361142 -0.12825966 -Pd 5.65241552 4.51814242 16.94015780 -0.04621652 -0.02492734 -0.08341298 -Pd 5.70861742 11.38674430 12.95490650 0.00671326 -0.00187053 1.04190025 -Pd 7.61148994 2.27734892 12.95490650 -0.00000975 0.39873261 0.62511810 -Pd 7.61148994 9.10939553 16.89939045 -0.00007942 -0.06237333 -0.28601646 -Pd 7.61148994 6.83204661 12.95490650 -0.00000106 -0.35746876 0.53751405 -Pd 7.61148994 0.00000000 16.89939045 0.00015429 -0.06373747 -0.17651124 -Pd 9.57077558 4.51787884 16.94014581 0.04496490 -0.02329114 -0.08317905 -Pd 9.51436234 11.38674430 12.95490650 -0.00671880 -0.00188977 1.04187289 -C 7.61143342 7.34722310 20.48271808 -0.00006122 -0.25621531 -0.02843617 -C 7.61146482 8.05225847 21.64469426 0.00002353 0.04584379 0.05177649 -100 -Lattice="12.24691621 0.0 0.0 -6.04140059 17.21771906 -3.51161233 0.0 0.0 35.11612328" Properties=species:S:1:pos:R:3:forces:R:3 energy=-372.86085009 stress="0.00708313847716333 0.0005147471441620477 -0.00013143878600278724 0.0005147471441620477 0.005402292848136909 -0.0004032151834030807 -0.00013143878600278724 -0.0004032151834030807 0.0033748615101499304" free_energy=-372.89321838 dataset=OC2020-S2EF pbc="T T T" -Sr 3.87220425 9.95315292 9.51061674 0.23130308 -0.21063566 0.41871625 -Sr 5.88600443 4.21391329 13.02222918 -0.02243226 0.02617437 0.21409473 -Sr 1.85840407 15.69239255 13.02222897 -0.01002875 0.03652460 0.10542783 -Sr 2.33331137 7.26456614 13.02222914 0.04522639 0.20737627 0.28473882 -Sr 4.34711155 1.52532651 16.53384123 0.01321064 0.02021952 0.11309685 -Sr 0.31951119 13.00380577 9.51061671 -0.16092049 0.17310011 0.35317729 -Sr -1.35804392 8.11794913 9.51061671 -0.04331278 -0.03249177 0.34103485 -Sr 0.65575632 2.37870933 13.02222918 0.06772642 0.13859284 0.01123509 -Sr -3.37184409 13.85718876 13.02222893 0.01174125 0.01547133 0.26333557 -Sr 7.56355954 9.09976993 13.02222918 -0.02487376 0.04164386 0.28522286 -Sr 9.57735971 3.36053030 16.53384126 0.01677294 -0.00702550 0.12138889 -Sr 5.54975930 14.83900973 9.51061671 0.02707305 -0.08784908 0.17088552 -Sr 3.87220425 9.95315292 16.53384140 0.02210920 -0.00626743 -0.03901351 -Sr 5.90383247 4.24773457 20.08530491 -0.02944565 0.00453948 0.01521293 -Sr 1.92905539 15.61865870 19.91471924 0.01451426 -0.04931507 -0.09147237 -Sr 2.29179335 7.29271970 20.04492196 0.02546571 0.03345305 0.01454664 -Sr 4.18249493 1.58142339 23.36458988 -0.04281744 0.01257219 -0.13632823 -Sr 0.31951119 13.00380577 16.53384136 0.00277934 -0.03754696 -0.09230433 -Sr -1.35804392 8.11794913 16.53384137 -0.01479458 0.00283536 -0.00968108 -Sr 0.65575632 2.37870933 20.04545383 0.08093996 -0.15458767 -0.32564075 -Sr -3.39027933 13.89592381 19.98956761 -0.01755788 -0.02373775 -0.06974576 -Sr 7.42452479 8.98652882 20.15840383 -0.01646441 -0.01462752 -0.06449373 -Sr 9.84996704 3.35932919 23.38430112 0.04270103 -0.01818642 -0.14008349 -Sr 5.54975930 14.83900973 16.53384136 0.03726134 0.05523055 -0.12892249 -Sn 5.43281843 14.84966974 13.02222893 -0.01946856 0.01885934 0.01149854 -Sn 7.44661861 9.11043011 9.51061671 -0.18291185 -0.12659440 0.36583567 -Sn 9.46041885 3.37119031 13.02222918 0.03266399 -0.27599141 -0.27233424 -Sn 6.46394312 11.91101092 14.82027744 0.01234389 0.02537499 -0.06695003 -Sn 8.47774330 6.17177129 11.30866522 -0.18998148 -0.11608895 -0.11099101 -Sn 10.49154347 0.43253166 14.82027730 -0.09399042 0.00451158 -0.19574279 -Sn 4.17398544 10.31427977 13.02222893 -0.02611518 0.07183438 -0.01282001 -Sn 6.18778562 4.57504014 9.51061671 -0.12660158 0.32529410 0.47268944 -Sn 2.16018526 16.05351940 9.51061685 0.14233525 0.22229576 -0.21869303 -Sn 3.28669641 12.84301345 11.47499744 -0.06410482 -0.06042023 -0.13818380 -Sn 5.30049659 7.10377382 14.98660987 0.05454794 0.01706483 0.02268740 -Sn 7.31429677 1.36453419 11.47499765 0.15035823 0.04122423 -0.10773921 -Sn 3.28669641 12.84301345 14.56946042 -0.00756433 -0.04337639 0.00246732 -Sn 5.30049659 7.10377382 11.05784820 -0.02719922 -0.13388031 -0.42017230 -Sn 7.31429677 1.36453419 14.56946063 0.06335394 -0.02508181 -0.06827338 -Sn 0.90501903 10.11394524 11.47499769 0.03566830 -0.08172312 -0.28599800 -Sn 2.91881921 4.37470561 14.98660977 -0.03189535 0.03413117 -0.08368912 -Sn -1.10878115 15.85318487 7.96338525 -0.20202056 0.14539728 0.10545202 -Sn 0.01773000 12.64267892 13.02222918 0.01522112 0.00418902 -0.01415994 -Sn 2.03153018 6.90343929 9.51061660 0.04116406 -0.46954793 0.44010736 -Sn 4.04533036 1.16419966 13.02222904 -0.09643051 -0.26354006 -0.35814326 -Sn 0.90501903 10.11394524 14.56946067 0.01533958 -0.02149441 0.06439158 -Sn 2.91881921 4.37470561 11.05784810 0.13950050 0.52313361 -0.44137158 -Sn -1.10878115 15.85318487 11.05784823 -0.12117559 -0.05796230 -0.07960709 -Sn 6.46394312 11.91101092 11.22418063 0.07884786 -0.19072387 -0.12079403 -Sn 8.47774330 6.17177129 14.73579307 -0.04324503 0.01488596 -0.20131399 -Sn 10.49154347 0.43253166 11.22418085 -0.46873847 0.16094685 0.61339332 -Sn -0.25842750 5.30670814 11.30866490 0.20616031 0.33470961 -0.04383214 -Sn -4.28602785 16.78518740 11.30866504 0.06869022 -0.10273849 -0.16922357 -Sn -2.27222768 11.04594777 14.82027747 0.02831146 0.02626052 -0.11078162 -Sn -0.25842750 5.30670814 14.73579310 0.03757624 -0.04042425 -0.02079760 -Sn -4.28602785 16.78518740 7.71256824 0.46689025 -0.16662698 0.62537691 -Sn -2.27222768 11.04594777 11.22418067 -0.09464493 -0.01213871 -0.16194493 -Sn -1.24110299 8.10728895 13.02222918 0.03281823 -0.04314826 -0.02140290 -Sn 0.77269719 2.36804932 16.53384126 0.00186777 0.02197558 0.02094436 -Sn -3.25490323 13.84652875 9.51061671 0.10176167 0.39312132 -0.04255362 -Sn 5.37281143 14.73305671 20.09648170 -0.02454335 -0.10029614 -0.08091016 -Sn 7.44661861 9.11043011 16.53384136 -0.03190403 -0.01513439 0.11282581 -Sn 9.46041885 3.37119031 20.04545383 0.03782537 -0.10087064 -0.13788834 -Sn 6.23564648 12.08754144 21.53064293 -0.06689424 0.01474519 -0.14724536 -Sn 8.47774330 6.17177129 18.33188987 -0.03165045 0.06229154 0.07206229 -Sn 10.49215495 0.41053327 21.84086775 -0.05615737 -0.01848538 0.00410230 -Sn 4.09594667 10.31343007 20.12734843 0.01791180 0.04975510 0.00077291 -Sn 6.18778562 4.57504014 16.53384137 -0.06601149 0.04361931 -0.00760364 -Sn 2.16018526 16.05351940 16.53384150 0.03054136 0.16902141 0.06189585 -Sn 3.28669641 12.84301345 18.49822210 0.09205450 -0.17042338 0.03145967 -Sn 5.02373517 6.83121044 22.22328718 -0.17450746 -0.10546402 0.02606156 -Sn 7.31429677 1.36453419 18.49822231 -0.08849969 0.05082153 0.10262033 -Sn 3.19790742 12.81376657 21.64788850 0.05139860 0.01624078 -0.09346258 -Sn 5.30049659 7.10377382 18.08107286 -0.02227676 -0.01030191 -0.07083548 -Sn 7.31114063 1.38774161 21.67648156 0.04711353 0.00886690 -0.04611604 -Sn 0.90501903 10.11394524 18.49822234 -0.03694969 0.19649534 0.09182407 -Sn 2.96281226 4.42355348 21.95827528 -0.04079461 0.02057670 0.01189707 -Sn -1.10878115 15.85318487 14.98660991 -0.05266408 -0.03703171 0.02210237 -Sn 0.02242799 12.61885907 20.10450985 -0.02532998 -0.06141537 -0.03866533 -Sn 2.03153018 6.90343929 16.53384126 0.01982202 -0.05545151 0.07442974 -Sn 4.04533036 1.16419966 20.04545369 0.00232318 -0.02993172 -0.13541310 -Sn 0.92402333 10.17070155 21.65333090 -0.03737860 -0.04250053 -0.11538928 -Sn 2.91881921 4.37470561 18.08107275 -0.01225291 -0.02263170 0.07317847 -Sn -1.10878115 15.85318487 18.08107289 -0.04092332 0.13115440 0.03981087 -Sn 6.46394312 11.91101092 18.24740529 -0.11144772 0.00513495 0.08778206 -Sn 8.93871384 6.08980806 21.54494668 0.04190439 -0.04701223 -0.12989653 -Sn 10.49154347 0.43253166 18.24740550 0.04513547 -0.04736685 -0.03736054 -Sn -0.25842750 5.30670814 18.33188956 0.08180275 -0.05809714 0.05585664 -Sn -4.39810009 16.91105857 18.48792201 0.01623543 0.05353677 0.01868070 -Sn -2.14219658 10.88985434 21.48673903 0.09828452 -0.02056502 -0.10475238 -Sn -0.00951890 5.27426686 21.79115351 0.00080872 -0.01453051 -0.03472159 -Sn -4.28602785 16.78518740 14.73579289 0.00085500 -0.04075569 -0.01354170 -Sn -2.27222768 11.04594777 18.24740533 0.01868393 -0.10737281 0.02585944 -Sn -1.24308799 8.15347634 20.18876431 -0.01832612 0.01357452 0.00524928 -Sn 0.96108995 2.71675514 23.59700338 0.02302463 0.02288912 -0.18149834 -Sn -3.25490323 13.84652875 16.53384136 0.04549052 0.02202983 -0.01549518 -H 3.79840635 9.00485140 23.59083081 -0.08012017 -0.24902432 -0.01698179 -H 2.37743061 6.53856587 23.91264946 0.11581234 0.14706687 -0.09593166 -C 3.62677994 7.93114428 23.38572803 -0.12276636 -0.06531751 0.12075505 -O 2.56399999 7.49296487 24.11454396 0.16886077 0.11298921 -0.12727654 -66 -Lattice="12.98721387 0.0 0.0 6.49360694 11.24725714 4.98389788 0.0 0.0 34.88728516" Properties=species:S:1:pos:R:3:forces:R:3 energy=-157.40489391 stress="0.007950118710158126 -1.0308875928892846e-05 4.5261426897985106e-06 -1.0308875928892846e-05 0.005702909954732502 0.0006245370809994533 4.5261426897985106e-06 0.0006245370809994533 0.002253775372278856" free_energy=-157.40489391 dataset=OC2020-S2EF pbc="T T T" -Sc 6.49360687 3.74908568 18.06662996 0.06605490 -0.07654600 -0.05166015 -Sc 9.74041034 9.37271425 18.06662967 0.00040329 -0.00600557 0.49121450 -Sc 3.24680353 1.87454289 15.57468097 -0.00149852 -0.15491558 0.20307984 -Sc 6.49360700 7.49817146 20.55857880 0.06463325 0.17912712 -0.09220633 -Sc 6.51306945 3.95401261 22.99353139 -0.01369134 0.06089367 -0.15165563 -Sc 9.74041034 9.37271425 23.05052779 -0.00235947 0.30603727 0.33555876 -Sc 3.24541124 1.85850059 20.63667738 -0.00021098 0.03942768 -0.07863818 -Sc 5.98599565 7.79966746 25.29177845 -0.06191694 0.09188878 -0.15808680 -Sc 12.98721381 3.74908568 18.06662996 -0.06514601 -0.07693446 -0.05275597 -Sc 16.23401728 9.37271425 18.06662967 -0.00000333 0.15042844 0.43010765 -Sc 9.74041047 1.87454289 15.57468097 0.00012421 -0.09577062 0.12776561 -Sc 12.98721394 7.49817146 20.55857880 -0.05991474 0.17575263 -0.08740158 -Sc 12.97407438 3.95752682 22.99509628 0.01210744 0.06024563 -0.15078973 -Sc 16.23401728 9.37271425 23.05052779 -0.00067899 -0.48715552 0.92702832 -Sc 9.73794816 2.09576171 20.71482540 0.00039156 0.00508043 -0.08433207 -Sc 13.49764508 7.80185258 25.29023030 0.04664026 0.07985605 -0.16333767 -Cd 4.86729100 0.93895387 13.08273198 0.16349287 -0.25174142 -0.01025048 -Cd 8.11409447 6.56258244 18.06662981 0.04961364 0.10043971 -0.17111754 -Cd 8.11409460 4.68467470 15.57468083 0.14464726 -0.23606036 0.03491006 -Cd 11.36089807 10.30830327 20.55857866 -0.09991260 -0.00539201 0.08166177 -Cd 6.49360700 1.87790785 15.57468097 -0.01044429 0.04136719 -0.14482925 -Cd 9.74041047 7.50153642 20.55857880 -0.00083684 -0.01560428 0.23844978 -Cd 3.24680340 3.74572072 18.06662996 0.00005221 -0.00090653 0.24724009 -Cd 6.49360687 9.36934929 18.06662967 0.02268110 0.17808602 -0.11128223 -Cd 1.62631581 0.93895387 13.08273198 -0.16280220 -0.25130999 -0.01052418 -Cd 4.87311928 6.56258244 18.06662981 -0.03139533 0.08266437 -0.11038578 -Cd 4.87311940 4.68467470 15.57468083 -0.14366909 -0.19221132 0.05117292 -Cd 8.11992287 10.30830327 20.55857866 0.09588601 -0.00679802 0.08518947 -Cd 4.86595104 0.98267162 18.10454985 -0.03186735 -0.03036940 -0.03900364 -Cd 8.08388822 6.61808439 23.19638117 0.01119626 0.01644020 -0.07833613 -Cd 8.09098963 4.73259803 20.55578339 -0.00161906 -0.00158573 -0.02439320 -Cd 11.50453308 10.34884435 25.66768805 -0.01039643 0.02780668 -0.14736604 -Cd 6.45927290 1.85411461 20.74992051 0.00408718 -0.01362059 -0.06104084 -Cd 9.73743952 7.72353073 25.64181544 -0.00105108 0.11404436 -0.15783397 -Cd 3.24910967 3.50486678 23.16413789 -0.00251446 0.12808742 -0.07577599 -Cd 6.49892670 9.52908531 22.95783013 0.03061685 0.01546515 0.00174728 -Cd 1.62512514 0.98144758 18.10432284 0.03323878 -0.02785364 -0.04006125 -Cd 4.90486249 6.50743286 22.87749110 -0.00126689 -0.03542643 -0.03863099 -Cd 4.85996381 4.61908576 20.53435188 0.00402419 0.03937461 0.01924538 -Cd 7.97434354 10.35253007 25.66892286 0.01208449 0.02201245 -0.14885045 -Cd 11.36089794 0.93895387 13.08273198 0.07414896 -0.24983492 -0.00907387 -Cd 14.60770141 6.56258244 18.06662981 0.03291841 0.08347317 -0.11143342 -Cd 14.60770153 4.68467470 15.57468083 0.14245680 -0.19247483 0.05137382 -Cd 17.85450500 10.30830327 20.55857866 -0.07711251 0.04467101 0.08542874 -Cd 12.98721394 1.87790785 15.57468097 0.00765656 0.04218757 -0.14288793 -Cd 16.23401741 7.50153642 20.55857880 0.00088392 0.05739612 -0.02557735 -Cd 9.74041034 3.74572072 18.06662996 0.00063083 0.11512145 0.32159379 -Cd 12.98721381 9.36934929 18.06662967 -0.02192699 0.17831708 -0.11140610 -Cd 8.11992274 0.93895387 13.08273198 -0.07339224 -0.24898699 -0.00913749 -Cd 11.36672621 6.56258244 18.06662981 -0.04883112 0.09958542 -0.17079236 -Cd 11.36672634 4.68467470 15.57468083 -0.14461914 -0.23648290 0.03565202 -Cd 14.61352981 10.30830327 20.55857866 0.07675946 0.04380297 0.08461676 -Cd 11.33120494 1.00314905 18.12690577 -0.01111971 -0.01099510 -0.01583133 -Cd 14.58182828 6.50743984 22.87779003 0.00113877 -0.03419480 -0.02834463 -Cd 14.62223092 4.62038099 20.53437495 -0.00478176 0.03784497 0.01500120 -Cd 17.83353819 10.62841033 25.81625765 -0.03069736 0.04220738 -0.10773979 -Cd 13.01806039 1.85712517 20.75055157 -0.00116041 -0.01415370 -0.06032381 -Cd 16.24406087 5.67788376 25.25061265 -0.00442083 0.11972278 -0.21380365 -Cd 9.74503574 3.99989884 23.23004117 -0.00422874 0.09338514 -0.12641359 -Cd 12.97925154 9.53019980 22.95617075 -0.02433268 0.01374633 0.00587765 -Cd 8.14659471 1.00389598 18.12448171 0.01462673 -0.01269592 -0.01146098 -Cd 11.39860411 6.62044755 23.19643963 -0.00789140 0.01380979 -0.07682161 -Cd 11.39135075 4.73134272 20.55635748 0.00105678 -0.00029605 -0.02453465 -Cd 14.63581230 10.62797203 25.81364539 0.02717387 0.04669963 -0.10592144 -C 16.91059664 8.31087453 25.24403699 -0.23192769 0.00357436 -0.03984158 -C 15.55854514 8.31091154 25.24264778 0.24821170 0.01625166 -0.04202375 -114 -Lattice="11.8414769 -0.0 -0.77180715 -3.88354954 14.61328324 1.23319884 0.0 0.0 30.40834335" Properties=species:S:1:pos:R:3:forces:R:3 energy=-597.43008508 stress="0.009890623483250868 5.614861609644579e-05 -0.00033089032327490074 5.614861609644579e-05 0.01068062330821898 0.0005255741027974436 -0.00033089032327490074 0.0005255741027974436 0.004699259152989383" free_energy=-597.47865124 dataset=OC2020-S2EF pbc="T T T" -Ti 2.65728114 1.63957355 11.33303607 0.05740040 0.59460203 0.80806134 -Ti 0.77411748 3.47093432 12.84887695 -0.00611927 -0.49781210 -0.14451544 -Ti 0.92419150 6.51066792 15.15139288 0.02111252 0.23220952 0.32528623 -Ti 0.98280250 1.03538707 16.05063404 0.01340939 -0.12434361 -0.12644653 -Ti 1.12048444 4.13391516 18.32680316 0.02408065 -0.00177901 -0.02230694 -Ti -0.86079178 5.83572026 19.88407190 0.13414133 0.02989398 0.16348450 -Ti 0.71550637 8.94621517 11.94963549 0.04238243 0.61393219 0.79452819 -Ti -1.16765729 10.77757594 13.46547637 -0.00763093 -0.54308119 -0.11672258 -Ti -1.01758327 13.81730954 15.76799230 0.03033569 0.22008837 0.31970409 -Ti -0.95897227 8.34202869 16.66723346 0.00076141 -0.21189857 -0.33329349 -Ti -0.79861564 11.40948865 18.96733320 -0.00358995 -0.01730513 -0.05937383 -Ti -2.69731026 13.18021335 20.42985558 0.00317362 0.02819975 -0.05128255 -Ti 6.60444018 1.63957355 11.07576701 0.04770527 0.61665345 0.81003445 -Ti 4.72127641 3.47093432 12.59160790 0.00673126 -0.53111309 -0.18444428 -Ti 4.87135043 6.51066792 14.89412383 -0.01878635 0.24124432 0.29581919 -Ti 4.92996143 1.03538707 15.79336499 -0.01442665 -0.17569558 -0.31271688 -Ti 5.10810478 4.09689811 18.06322439 0.00111925 -0.03730134 -0.04421161 -Ti 3.32621276 5.82647166 19.60663143 -0.09309810 0.07260549 0.18012894 -Ti 4.66266541 8.94621517 11.69236643 0.04422668 0.62189867 0.79079109 -Ti 2.77950164 10.77757594 13.20820732 -0.02269742 -0.54044317 -0.13952787 -Ti 2.92957566 13.81730954 15.51072325 0.01152385 0.24459936 0.31019488 -Ti 2.98818666 8.34202869 16.40996441 -0.03325936 -0.21914149 -0.34808176 -Ti 3.13048432 11.40776604 18.70498289 -0.00534326 -0.02068549 -0.05502410 -Ti 1.24525803 13.16668890 20.19165745 0.00767961 0.02152155 -0.05926941 -Ti 10.55159911 1.63957355 10.81849797 0.04323902 0.58599181 0.82183077 -Ti 8.66843534 3.47093432 12.33433885 -0.02840945 -0.52228001 -0.19223166 -Ti 8.81850935 6.51066792 14.63685478 0.06072773 0.25401801 0.30012183 -Ti 8.87712035 1.03538707 15.53609594 -0.03443231 -0.18215716 -0.31142018 -Ti 8.99698351 4.09739584 17.81349349 -0.01186483 -0.02668153 -0.06404464 -Ti 7.13956136 5.88716121 19.28152283 -0.00560442 0.03944915 -0.05959068 -Ti 8.60982434 8.94621517 11.43509739 0.05509129 0.61217027 0.80612470 -Ti 6.72666057 10.77757594 12.95093827 0.01199753 -0.52182471 -0.16367810 -Ti 6.87673458 13.81730954 15.25345420 0.00864972 0.26277275 0.29383787 -Ti 6.93534558 8.34202869 16.15269536 -0.03643730 -0.20624752 -0.60041591 -Ti 7.08301367 11.43904986 18.42391680 -0.00396953 -0.01569279 -0.07005739 -Ti 5.19485508 13.16356064 19.92016108 -0.00959995 0.02718008 -0.05244063 -Al -1.12442509 4.99080112 14.12876929 -0.01493059 0.09925741 -0.14855464 -Al 0.74481194 6.20857467 12.39925636 -0.03499253 -0.02705120 -0.57763669 -Al 2.63522025 4.52395231 10.99456595 0.03912571 -0.22963958 0.59684988 -Al 0.79617836 0.58655556 13.18734706 -0.03230205 -0.05534681 -0.32298354 -Al 3.03141897 2.55525386 17.07325733 -0.06748041 0.02071856 0.09793206 -Al 0.95349692 3.77302757 15.60101347 -0.00878650 -0.01559705 0.00189858 -Al 2.84390527 2.08840506 14.19632304 -0.01282762 -0.04670464 -0.10420456 -Al -0.93691139 5.45764993 17.00570388 -0.02067491 0.02439969 -0.00341886 -Al 3.23708596 0.13099756 20.21338710 0.01748455 -0.02773491 -0.11636394 -Al 1.16856133 1.40441952 18.99065382 0.01228142 0.00285336 0.00022423 -Al 1.11081559 6.95949957 18.01467956 0.04433788 0.04506068 0.54997810 -Al 11.02548948 3.03703832 19.29401880 0.02173259 0.02538448 -0.04665681 -Al -3.06619986 12.29744274 14.74536871 -0.01803272 0.08669623 -0.16705273 -Al -1.19696283 13.51521629 13.01585578 -0.02741669 0.00146247 -0.56472020 -Al 0.69344548 11.83059393 11.61116537 0.04453017 -0.25588926 0.58727158 -Al -1.14559641 7.89319718 13.80394648 -0.02243222 -0.05388159 -0.32590803 -Al 1.08964420 9.86189548 17.68985675 0.01299788 -0.16015606 0.25539496 -Al -0.98827785 11.07966919 16.21761289 0.01546382 -0.02759536 0.02758804 -Al 0.90213050 9.39504668 14.81292246 -0.00882704 -0.05521564 -0.10683844 -Al -2.87868616 12.76429155 17.62230330 0.03117936 0.12576106 0.00818125 -Al 1.31741218 7.41676177 20.92058701 -0.00650784 -0.15183014 -0.01448069 -Al -0.80536694 8.65716385 19.54892350 -0.01568841 -0.00399263 -0.02441611 -Al -0.83095918 14.26614119 18.63127898 0.02319488 0.12522547 0.23530088 -Al -2.69251142 10.31244449 20.72706991 -0.01316535 0.02524652 -0.10142503 -Al 2.82273395 4.99080112 13.87150024 -0.00542558 0.10165255 -0.15171500 -Al 4.69197087 6.20857467 12.14198732 -0.04121855 -0.02341839 -0.56315515 -Al 6.58237930 4.52395231 10.73729690 0.03841630 -0.23476658 0.59496160 -Al 4.74333729 0.58655556 12.93007802 -0.01532961 -0.05182366 -0.30874765 -Al 6.97857790 2.55525386 16.81598828 0.00068688 -0.16787161 0.10702131 -Al 4.90065597 3.77302757 15.34374441 0.02132259 -0.03409163 -0.08499023 -Al 6.79106432 2.08840506 13.93905399 -0.00916663 -0.06077128 -0.10825198 -Al 3.01024754 5.45764993 16.74843483 0.00569179 0.01816520 -0.00220065 -Al 7.17565689 0.10703017 19.96729635 0.00658430 -0.01387841 -0.09432021 -Al 5.14017771 1.33789430 18.67965510 0.00642204 -0.00195543 -0.03260697 -Al 5.05797452 6.95949957 17.75741051 0.14303732 0.21928485 0.00745647 -Al 3.28052464 3.04715466 19.80431596 -0.02843124 0.01837309 -0.05640434 -Al 0.88095918 12.29744274 14.48809966 -0.01149273 0.08016893 -0.16413112 -Al 2.75019610 13.51521629 12.75858674 -0.03013376 -0.01767603 -0.55881045 -Al 4.64060453 11.83059393 11.35389632 0.03677042 -0.24817483 0.58932843 -Al 2.80156252 7.89319718 13.54667744 -0.02912361 -0.05558573 -0.32393928 -Al 5.03680313 9.86189548 17.43258770 0.01322561 -0.05041068 0.15774366 -Al 2.95888120 11.07966919 15.96034383 -0.00313259 -0.03634283 0.01914523 -Al 4.84928955 9.39504668 14.55565341 0.01436285 -0.04604378 -0.10028807 -Al 1.06847277 12.76429155 17.36503425 -0.00358715 0.09558550 0.02707559 -Al 5.35884687 7.53036499 20.56807310 -0.01206937 -0.04430391 -0.09607171 -Al 3.21571056 8.65321402 19.27657675 0.02183792 0.00619454 -0.01548989 -Al 3.11619975 14.26614119 18.37400993 -0.01935880 0.09262053 0.23258260 -Al 1.28256630 10.23785625 20.50196951 -0.01404328 0.02312239 -0.09137342 -Al 6.76989288 4.99080112 13.61423119 -0.01275136 0.06886304 -0.16441939 -Al 8.63912992 6.20857467 11.88471826 -0.02986828 -0.01148997 -0.57099567 -Al 10.52953823 4.52395231 10.48002785 0.04092399 -0.22725324 0.60072398 -Al 8.69049622 0.58655556 12.67280897 -0.02069939 -0.05231223 -0.31343024 -Al 10.92573694 2.55525386 16.55871922 0.05210769 0.00678761 0.06483415 -Al 8.84781489 3.77302757 15.08647536 -0.02544198 -0.03792001 -0.07542790 -Al 10.73822324 2.08840506 13.68178494 0.00160826 -0.04804172 -0.10904509 -Al 6.95740658 5.45764993 16.49116578 -0.00925911 0.17362563 -0.16196792 -Al 11.11722967 0.12388615 19.69416328 0.00831568 -0.01868566 -0.11023517 -Al 9.03522182 1.33578049 18.42022532 0.00118446 -0.00190382 -0.01146097 -Al 9.00513345 6.95949957 17.50014146 -0.11438687 0.21223151 0.04556123 -Al 7.16101815 2.98112308 19.58896226 -0.01764814 0.01425200 -0.11106355 -Al 4.82811811 12.29744274 14.23083061 -0.00506195 0.09178367 -0.16853731 -Al 6.69735515 13.51521629 12.50131768 -0.04579129 -0.00573430 -0.56040416 -Al 8.58776346 11.83059393 11.09662727 0.03534476 -0.24696380 0.57843861 -Al 6.74872145 7.89319718 13.28940839 -0.01770167 -0.04035743 -0.30965599 -Al 8.98396217 9.86189548 17.17531864 0.02910320 -0.03662017 0.16054179 -Al 6.90604012 11.07966919 15.70307478 -0.00324706 -0.02417613 -0.05620387 -Al 8.79644847 9.39504668 14.29838436 -0.02847603 -0.05151346 -0.10553153 -Al 5.01563181 12.76429155 17.10776520 -0.03245509 0.11061896 -0.01769442 -Al 9.07985348 7.52484249 20.32640057 0.00138471 -0.03538185 -0.10342318 -Al 7.12267256 8.69151412 18.95040734 -0.01031472 0.01549352 -0.00620972 -Al 7.06335868 14.26614119 18.11674088 0.00458609 0.18592074 0.21199565 -Al 5.23601147 10.30626395 20.21190030 -0.00913074 0.01495189 -0.10681954 -H 0.21105248 4.08011022 22.18978293 0.07517360 0.04406323 -0.10562705 -H 2.58121397 4.08672215 22.06716304 -0.10456359 0.07527192 -0.13237647 -C 0.58528273 4.73352828 21.37992681 -0.05946082 0.06178850 0.01794653 -C 2.11853756 4.72988153 21.29314706 0.03991115 0.04396718 0.03539429 -O 0.12975635 6.06465590 21.63151462 -0.00542394 -0.13288197 -0.32686096 -O 2.59767395 6.06472678 21.47226118 -0.07228964 -0.11141479 -0.31567576 -111 -Lattice="9.58068676 0.0 -0.0 -0.0 30.33214306 -13.00681621 0.0 0.0 39.02044863" Properties=species:S:1:pos:R:3:forces:R:3 energy=-406.18853133 stress="0.004433516678362955 6.158434639417752e-06 9.98554079013559e-07 6.158434639417752e-06 0.0043555816377569756 -0.0009425161435984425 9.98554079013559e-07 -0.0009425161435984425 0.0035677151481250725" free_energy=-406.21418539 dataset=OC2020-S2EF pbc="T T T" -Sr 2.39517169 26.06750532 2.85317663 0.00076848 -0.10876227 0.17750893 -Sr 2.39517169 10.90143379 15.85999297 0.00017796 -0.02955745 0.33961037 -Sr 2.39579348 15.03864043 16.85758768 0.00044562 0.01632391 -0.06311445 -Sr 2.39517169 30.12035767 3.96800620 -0.00060583 -0.06964471 -0.16705480 -Sr 2.39517169 18.48446956 7.05645871 0.00091194 -0.53618589 0.05109505 -Sr 2.39517169 3.31839803 20.06327505 -0.00073130 0.09322962 -0.20983257 -Sr 2.38213544 29.38157343 12.23074410 -0.02354780 -0.01593197 -0.15641567 -Sr 2.39517169 14.42752055 12.44503738 0.00043806 0.06233723 0.16018661 -Sr 2.39517169 22.53732190 5.94162941 0.00050658 0.62331354 -0.13898204 -Sr 2.39517169 7.37125037 18.94844536 -0.00024350 -0.13659735 -0.51158255 -Sr 2.39794338 22.14454552 14.66471209 0.00241635 -0.01403700 -0.08535318 -Sr 2.39517169 7.10786758 14.70992990 0.00022415 -0.11366762 0.05414474 -Sr 2.39517169 26.06340866 9.35658487 -0.03437867 -0.20082484 -0.17882053 -Sr 2.39517169 10.89733713 9.35658474 -0.00005572 0.14209910 0.72195613 -Sr 2.39517169 18.48037290 13.55986695 0.00174733 -0.23897902 0.08534238 -Sr 2.39517169 3.31430137 13.55986682 -0.00033081 -0.02141353 0.15608421 -Sr 2.39517169 14.69090334 8.20652192 -0.00024772 0.52654884 -0.35820990 -Sr 2.39517169 29.85697487 8.20652166 -0.02637681 0.32780319 -0.22214460 -Sr 2.39517169 22.01055631 10.47141417 0.00687744 -0.02091635 -0.13500701 -Sr 2.39517169 6.84448478 10.47141444 0.00010626 -0.16046563 1.02795218 -Sr 7.18551507 26.06750532 2.85317663 -0.00084502 -0.10408870 0.18922938 -Sr 7.18551507 10.90143379 15.85999297 -0.00013581 -0.00929366 0.38189942 -Sr 7.18497012 15.13951604 16.79773279 0.00029210 0.02930298 -0.04899176 -Sr 7.18551507 30.12035767 3.96800620 0.00076823 -0.07958221 -0.16448268 -Sr 7.18551507 18.48446956 7.05645871 -0.00075888 -0.53662718 0.05223817 -Sr 7.18551507 3.31839803 20.06327505 0.00073352 0.11047241 -0.11206664 -Sr 7.19961133 29.53899331 12.37381817 0.02908287 -0.07970766 0.09149168 -Sr 7.18551507 14.42752055 12.44503738 -0.00069232 0.05672607 0.14698402 -Sr 7.18551507 22.53732190 5.94162941 -0.00002909 0.62496736 -0.14483480 -Sr 7.18551507 7.37125037 18.94844536 0.00013577 0.09759752 -0.01452235 -Sr 7.18319999 22.06319502 14.71714178 -0.00133061 -0.01797854 -0.12496252 -Sr 7.18551507 7.10786758 14.70992990 -0.00022113 -0.07939649 0.05827530 -Sr 7.18551507 26.06340866 9.35658487 0.03459447 -0.21541197 -0.16978004 -Sr 7.18551507 10.89733713 9.35658474 0.00007772 0.14425368 0.71853948 -Sr 7.18551507 18.48037290 13.55986695 -0.00157154 -0.30281461 0.03987018 -Sr 7.18551507 3.31430137 13.55986682 0.00037870 -0.02254768 0.14348184 -Sr 7.18551507 14.69090334 8.20652192 0.00010833 0.52243151 -0.35788310 -Sr 7.18551507 29.85697487 8.20652166 0.02760589 0.28645738 -0.21184553 -Sr 7.18551507 22.01055631 10.47141417 -0.00691706 0.06175145 -0.11722678 -Sr 7.18551507 6.84448478 10.47141444 -0.00007395 -0.16470265 1.02695777 -In 0.00000000 25.51222994 5.99108158 0.00145781 -0.08440338 -0.31185945 -In 0.09654027 10.40288741 19.10958303 0.02405134 -0.04415377 -0.01618517 -In 0.04979016 17.87873666 17.20870174 -0.04025370 -0.00743982 -0.09705343 -In 0.00000000 2.76312265 16.92537023 0.03265649 -0.16246961 -0.25153921 -In 0.00000000 19.03564858 10.42196226 0.00018866 -0.24050027 -0.11076797 -In 0.03004446 3.64043469 23.04373444 -0.02327288 0.01199307 -0.09072329 -In 9.53163154 26.55866734 12.51768539 -0.10492637 0.17204603 -0.08584794 -In 0.00000000 11.45261281 12.49448943 -0.00265291 0.01268649 0.15607157 -In 4.79034338 25.51222994 5.99108158 -0.00159775 -0.08588767 -0.31373939 -In 4.69367272 10.40277821 19.10964975 -0.02419471 -0.04424727 -0.01648501 -In 4.74129592 17.87541862 17.21175015 0.03719184 -0.00974162 -0.09577901 -In 4.79034338 2.76312265 16.92537023 -0.03317028 -0.15946176 -0.25647271 -In 4.79034338 19.03564858 10.42196226 -0.00027499 -0.23966034 -0.10849227 -In 4.76033485 3.64146022 23.04441612 0.02089379 0.01384000 -0.08803867 -In 4.83100678 26.46951875 12.42875831 0.08862810 0.06510306 -0.20616711 -In 4.79034338 11.45261281 12.49448943 0.00275609 0.01297819 0.15659848 -Sb 0.00000000 28.42060200 10.19857435 -0.06694898 -0.18690260 0.22428602 -Sb 0.00000000 13.25453047 10.19857422 0.00003233 -0.30293426 -0.41226849 -Sb 2.39517169 17.35065071 10.32486677 -0.00102737 0.16992774 0.02956884 -Sb 2.39540785 2.14907207 23.73009333 0.00182757 -0.07271656 -0.10169774 -Sb 0.00000000 28.41998262 2.01186403 -0.00040388 0.66979707 0.09001234 -Sb 0.00000000 13.25391109 15.01867998 -0.01373443 0.09636043 -0.22228737 -Sb 0.00000000 20.83694685 7.89777145 0.01908038 -0.09607891 -0.13604970 -Sb 0.05643226 5.78534792 20.98987674 0.03973364 -0.09510988 -0.06351749 -Sb 2.39517169 27.19722781 6.08817668 0.00405366 -0.01838850 0.30745353 -Sb 2.39514419 12.20554062 19.05452427 -0.00004768 -0.14002660 -0.10920060 -Sb 2.39608272 19.58555395 16.77542297 0.00032879 -0.12426597 -0.04698324 -Sb 2.39517169 4.44812051 16.82827500 0.00076186 0.00537589 0.04567632 -Sb 0.00000000 16.12727621 6.21446923 -0.00175571 0.32496586 0.48091604 -Sb 0.00000000 0.96120468 19.22128557 -0.01938100 0.11951421 0.32550272 -Sb 0.00000000 23.71031198 3.69516612 -0.00036018 0.16073024 0.34597563 -Sb 0.00000000 8.54424045 16.70198246 0.00339861 0.15797284 0.11792457 -Sb 0.00000000 16.12789560 14.40117955 0.01033426 -0.24669312 -0.01665272 -Sb 0.00000000 0.96182407 14.40117981 -0.00456164 -0.51290170 0.32433660 -Sb 2.40327436 25.35805469 13.31473164 -0.00550595 -0.15451901 -0.16718292 -Sb 2.39517169 9.76761495 12.59158466 -0.00008442 -0.02687043 -0.48465918 -Sb 0.00000000 23.71093136 8.51527213 0.04590992 -0.01437102 0.16371827 -Sb 0.87724916 8.44222041 21.80136797 0.08141484 0.01944620 -0.18754711 -Sb 0.00000000 20.83756624 12.71787746 0.01225411 0.21227157 0.07246005 -Sb 0.00000000 5.67149471 12.71787733 -0.00595988 -0.01645025 -0.70597788 -Sb 4.79034338 28.42060200 10.19857435 0.06585285 -0.19935541 0.40367316 -Sb 4.79034338 13.25453047 10.19857422 -0.00005752 -0.30264265 -0.41317351 -Sb 7.18551507 17.35065071 10.32486677 0.00139283 0.15718570 0.04774908 -Sb 7.18469142 2.16398699 23.59683200 0.00126459 0.00489137 -0.10702405 -Sb 4.79034338 28.41998262 2.01186403 -0.00005337 0.66981652 0.09090913 -Sb 4.79034338 13.25391109 15.01867998 0.01330904 0.09644015 -0.22277319 -Sb 4.79034338 20.83694685 7.89777145 -0.01909265 -0.10728905 -0.13878151 -Sb 4.73380861 5.78543558 20.98991094 -0.03955101 -0.09457025 -0.06380137 -Sb 7.18551507 27.19722781 6.08817668 -0.00330961 -0.02595599 0.25813740 -Sb 7.18541821 11.95929306 19.18540717 0.00005091 -0.05406422 -0.07694717 -Sb 7.18469985 19.46284314 16.80818233 0.00164704 -0.08634586 -0.05769813 -Sb 7.18551507 4.44812051 16.82827500 -0.00033091 0.05676421 0.13835766 -Sb 4.79034338 16.12727621 6.21446923 0.00176474 0.32552797 0.48013785 -Sb 4.79034338 0.96120468 19.22128557 0.01917622 0.11430795 0.33120367 -Sb 4.79034338 23.71031198 3.69516612 0.00017492 0.16038307 0.34500467 -Sb 4.79034338 8.54424045 16.70198246 -0.00348607 0.15811443 0.11776228 -Sb 4.79034338 16.12789560 14.40117955 -0.01021215 -0.24742611 -0.01891441 -Sb 4.79034338 0.96182407 14.40117981 0.00466845 -0.51395048 0.32610750 -Sb 7.19021842 24.86986583 12.68943650 0.02859341 -0.00956177 0.03050425 -Sb 7.18551507 9.76761495 12.59158466 0.00024420 -0.03418160 -0.48309578 -Sb 4.79034338 23.71093136 8.51527213 -0.04560579 -0.00997863 0.16780305 -Sb 3.91290481 8.44259440 21.80138397 -0.08147892 0.01813466 -0.18765556 -Sb 4.79034338 20.83756624 12.71787746 -0.01315590 0.20025006 0.06108298 -Sb 4.79034338 5.67149471 12.71787733 0.00593301 -0.01618167 -0.70642228 -H 7.18075922 29.35792983 16.92158577 0.00012883 0.04102134 -0.11088937 -H 7.18057891 26.61016071 15.40144938 0.00324175 0.10561900 0.07951652 -H 8.07696712 26.94174745 16.93317667 -0.19531166 0.09108570 -0.10667529 -H 6.29791302 26.93453143 16.94470955 0.27124104 0.11598310 -0.15095355 -C 7.17927517 28.67737057 16.04414491 -0.00273258 -0.07365092 -0.21704446 -C 7.18421104 27.20887414 16.32659274 -0.08648285 -0.01187942 0.11181237 -O 7.18626677 29.16842431 14.88352277 -0.00396642 -0.11378654 0.00502779 -70 -Lattice="8.2516937 0.0 0.0 0.0 22.05568271 -4.37913324 0.0 0.0 30.65393271" Properties=species:S:1:pos:R:3:forces:R:3 energy=-349.57109249 stress="0.005100649069463691 1.9949111468148073e-06 -3.718999467752064e-05 1.9949111468148073e-06 0.0046171287384697305 -0.00013516586572825368 -3.718999467752064e-05 -0.00013516586572825368 0.005231387614316136" free_energy=-349.6149796 dataset=OC2020-S2EF pbc="T T T" -Y 1.03146171 9.49104483 10.40044141 -0.00049147 0.05406954 0.55345026 -Y 1.03146171 20.51888619 10.40044137 0.00214129 -0.36515194 -0.24829667 -Y 3.09438514 7.05071720 12.59000821 0.04541305 0.19325209 0.03186924 -Y 3.09438514 18.07855855 8.21087471 0.00206570 -0.23148738 0.50962319 -Y 1.03146171 3.97712416 12.59000817 -0.01229234 -0.04104054 -0.17047347 -Y 1.03146171 15.00496551 8.21087497 -0.00113195 0.20671511 0.77069944 -Y 3.09438514 1.53679652 14.77957466 0.04538949 0.19523840 -0.32664300 -Y 3.09438514 12.56463788 10.40044146 0.00878946 0.26941388 0.37432178 -Y 1.03146171 9.49104483 14.77957457 0.00565901 -0.39651737 -0.28837212 -Y 1.03062177 20.53961456 14.63888585 -0.00930764 0.06630670 -0.14794935 -Y 3.27095232 7.02137035 16.95219872 0.01525465 0.01666789 -0.04827441 -Y 3.09438514 18.07855855 12.59000817 0.00294909 0.49421392 -0.23610090 -Y 1.03443174 3.84266963 16.74747928 -0.00074829 -0.06168899 -0.09016019 -Y 1.03146171 15.00496551 12.59000812 -0.00582725 -0.40006586 -0.10950410 -Y 3.08083165 1.49995758 18.97766630 -0.03637502 -0.13068291 -0.16604684 -Y 3.07790081 12.65465263 14.84031827 0.01415603 -0.00191634 0.00694016 -Y 5.15730856 9.49104483 10.40044141 -0.00293631 0.04631208 0.56282876 -Y 5.15730856 20.51888619 10.40044137 -0.00692711 -0.27512976 -0.24342446 -Y 7.22023199 7.05071720 12.59000821 -0.06167382 0.15717153 0.08099436 -Y 7.22023199 18.07855855 8.21087471 -0.00327324 -0.23003327 0.51105194 -Y 5.15730856 3.97712416 12.59000817 0.00589747 0.07770381 -0.32819074 -Y 5.15730856 15.00496551 8.21087497 0.00134279 0.19879712 0.76134987 -Y 7.22023199 1.53679652 14.77957466 -0.03809174 0.19317209 -0.32897584 -Y 7.22023199 12.56463788 10.40044146 -0.00975027 0.27558060 0.37442841 -Y 5.15730856 9.49104483 14.77957457 -0.01980094 -0.35891542 -0.35435040 -Y 5.15723479 20.54736471 14.64125023 0.00941063 0.08024680 -0.15654255 -Y 7.01567646 7.00298716 17.15792493 -0.07622412 -0.03961568 -0.02926401 -Y 7.22023199 18.07855855 12.59000817 -0.00205340 0.50408261 -0.23228190 -Y 5.13189128 3.98684189 16.89454826 0.01077081 -0.07464649 -0.03905350 -Y 5.15730856 15.00496551 12.59000812 0.00379444 -0.39917388 -0.08819157 -Y 7.23399680 1.50956481 18.97358880 0.03535691 -0.11598870 -0.16739332 -Y 7.23397106 12.65662331 14.84114181 -0.01170134 -0.01450114 0.00558963 -Ga 1.03146171 6.35291797 10.40044146 -0.00477881 -0.19254694 0.35914869 -Ga 1.03146171 17.38075932 10.40044141 -0.00086367 0.12520566 -0.37979227 -Ga 3.09438514 10.18884407 12.59000817 -0.01652308 0.00098521 -0.35097151 -Ga 3.09438514 21.21668542 8.21087497 -0.00214752 -0.06570731 0.45659586 -Ga 1.03146171 0.83899729 12.59000821 -0.00315647 -0.02493257 0.47129798 -Ga 1.03146171 11.86683864 12.59000817 0.00607484 0.06914659 -0.11621469 -Ga 3.09438514 4.67492339 10.40044146 0.03100135 0.37765569 0.26711463 -Ga 3.09438514 15.70276474 10.40044141 0.00032408 -0.17281144 -0.37924984 -Ga 1.03146171 6.35291797 14.77957461 -0.04793926 0.10495041 0.43238828 -Ga 1.03195805 17.40918116 14.56864482 0.00343804 -0.06213519 -0.09491365 -Ga 3.11669879 10.21890177 16.82106943 -0.02011557 0.03318155 -0.12800752 -Ga 3.09438514 21.21668542 12.59000813 -0.00722266 -0.20573680 0.05230714 -Ga 1.03146171 0.83899729 16.96914137 -0.00802098 0.01541260 -0.04388768 -Ga 1.02562075 11.68409562 16.87023724 -0.00209963 -0.12400219 -0.15377936 -Ga 3.09438514 4.67492339 14.77957461 0.02672318 -0.01145544 -0.12913381 -Ga 3.09249410 15.75928684 14.57375181 -0.01051313 0.00302650 -0.11217843 -Ga 5.15730856 6.35291797 10.40044146 -0.00989678 -0.15711251 0.32917158 -Ga 5.15730856 17.38075932 10.40044141 -0.00238780 0.12106296 -0.38655861 -Ga 7.22023199 10.18884407 12.59000817 0.01663672 -0.00629937 -0.34481895 -Ga 7.22023199 21.21668542 8.21087497 0.00358747 -0.06340444 0.45197777 -Ga 5.15730856 0.83899729 12.59000821 -0.00032554 -0.02787971 0.51561744 -Ga 5.15730856 11.86683864 12.59000817 -0.00547724 0.09440582 -0.12012996 -Ga 7.22023199 4.67492339 10.40044146 -0.01863387 0.38721903 0.26820198 -Ga 7.22023199 15.70276474 10.40044141 0.00079595 -0.17389213 -0.38239260 -Ga 5.15730856 6.35291797 14.77957461 0.12072853 0.14828342 -0.63186342 -Ga 5.15678458 17.40998972 14.57299255 -0.00368013 -0.04588097 -0.10303451 -Ga 7.19313078 10.20187037 16.79302826 0.01283419 0.05556150 -0.08128341 -Ga 7.22023199 21.21668542 12.59000813 0.00935834 -0.22358891 0.05106837 -Ga 5.15730856 0.83899729 16.96914137 0.00192179 0.04987288 0.00629967 -Ga 5.15808142 11.76967630 16.81729558 -0.00403518 -0.13920497 -0.15209331 -Ga 7.22023199 4.67492339 14.77957461 -0.07530333 0.02262296 -0.06701579 -Ga 7.22184486 15.76166489 14.57383908 0.01169704 -0.00214314 -0.11452580 -H 5.47721245 5.48787645 20.18847518 -0.05921828 0.08916621 -0.12153200 -H 4.74184189 7.10711490 19.97543863 0.03432259 0.02317600 -0.03465932 -H 6.89855844 7.59459534 20.24489173 -0.01486780 0.01580816 -0.05338216 -C 5.37459959 6.33760559 19.47966211 0.03476500 -0.03086916 0.17484098 -C 5.04862872 5.97888402 18.08099029 0.06619621 0.02954029 0.04011909 -O 6.81178899 6.96991929 19.50233017 0.02701688 0.07093124 -0.13838858 -66 -Lattice="8.942482 0.0 -0.0 -0.0 8.942482 -0.0 0.0 0.0 37.93973796" Properties=species:S:1:pos:R:3:forces:R:3 energy=-528.07244647 stress="0.01270186979125841 -0.0 -0.0 -0.0 0.012696650566429237 -0.0 -0.0 -0.0 0.01028001319965335" free_energy=-528.07244647 dataset=OC2020-S2EF pbc="T T T" -Zr 0.00000000 2.23562050 18.59365247 -0.00505881 0.00440974 0.01109909 -Zr 2.23562050 0.00000000 15.43200776 -0.00000000 0.00000000 -1.11793687 -Zr 8.92300626 2.25389616 24.94309753 0.00496834 -0.00404000 -0.03509847 -Zr 2.23562050 0.00000000 21.75529755 0.00000000 0.00000000 -0.50058161 -Zr 0.00000000 6.70686150 18.59365247 -0.00505881 -0.00440974 0.01109909 -Zr 2.23562050 4.47124100 15.43200776 -0.00000000 0.00000000 -1.13634220 -Zr 8.92300563 6.68858450 24.94308918 0.00496834 0.00404000 -0.03509847 -Zr 2.23562050 4.47124100 21.75529755 -0.00000000 0.00000000 -0.56720332 -Zr 4.47124100 2.23562050 18.59365247 0.00505881 0.00440974 0.01109909 -Zr 6.70686150 0.00000000 15.43200776 -0.00000000 0.00000000 -1.13676300 -Zr 4.49071352 2.25390439 24.94310132 -0.00496834 -0.00404000 -0.03509847 -Zr 6.70686150 0.00000000 21.75529755 -0.00000000 0.00000000 -0.57670787 -Zr 4.47124100 6.70686150 18.59365247 0.00505881 -0.00440974 0.01109909 -Zr 6.70686150 4.47124100 15.43200776 -0.00000000 0.00000000 -1.12896319 -Zr 4.49071987 6.68857690 24.94309146 -0.00496834 0.00404000 -0.03509847 -Zr 6.70686150 4.47124100 21.75529755 -0.00000000 0.00000000 -0.61762782 -Al 2.23562050 0.00000000 18.59365247 -0.00000000 0.00000000 0.12132735 -Al 0.00000000 2.23562050 15.43200776 -0.00550992 0.00555683 -0.55945707 -Al 2.23562104 8.94248155 24.78450905 -0.00000000 0.00000000 0.09219375 -Al 0.00000000 2.23562050 21.75529755 0.01778356 -0.01672864 -0.19573626 -Al 2.23562050 4.47124100 18.59365247 -0.00000000 0.00000000 0.11117328 -Al 0.00000000 6.70686150 15.43200776 -0.00550992 -0.00555683 -0.55945707 -Al 2.23562229 4.47124163 24.76994019 -0.00000000 0.00000000 -0.08892973 -Al 0.00000000 6.70686150 21.75529755 0.01778356 0.01672864 -0.19573626 -Al 6.70686150 0.00000000 18.59365247 -0.00000000 0.00000000 0.11153935 -Al 4.47124100 2.23562050 15.43200776 0.00550992 0.00555683 -0.55945707 -Al 6.70686302 8.94247744 24.76966171 -0.00000000 0.00000000 -0.08890065 -Al 4.47124100 2.23562050 21.75529755 -0.01778356 -0.01672864 -0.19573626 -Al 6.70686150 4.47124100 18.59365247 -0.00000000 0.00000000 0.10154897 -Al 4.47124100 6.70686150 15.43200776 0.00550992 -0.00555683 -0.55945707 -Al 6.70685917 4.47124449 24.77733730 -0.00000000 0.00000000 -0.07179009 -Al 4.47124100 6.70686150 21.75529755 -0.01778356 0.01672864 -0.19573626 -Ru 0.00000000 0.00000000 17.01283031 -0.01744026 0.00000000 -0.11366946 -Ru 0.00000000 0.00000000 13.85118522 -0.00641716 0.00000000 1.08419070 -Ru 2.23562050 2.23562050 13.85118522 -0.00000000 0.00566399 1.07872779 -Ru 2.23562050 2.23562050 17.01283031 -0.00000000 0.01737321 -0.11093969 -Ru 0.00361026 8.94247914 23.49560130 -0.01633134 0.00000000 -0.03849239 -Ru 0.00000000 0.00000000 20.17447501 -0.01629304 0.00000000 0.28871175 -Ru 2.23562050 2.23562050 20.17447501 -0.00000000 0.01772743 0.29092176 -Ru 2.23561853 2.23266090 23.49772517 -0.00000000 0.00994381 -0.05284609 -Ru 0.00000000 4.47124100 17.01283031 -0.00135851 0.00000000 -0.09358338 -Ru 0.00000000 4.47124100 13.85118522 0.00369555 0.00000000 1.07239778 -Ru 2.23562050 6.70686150 13.85118522 -0.00000000 -0.00566399 1.07872779 -Ru 2.23562050 6.70686150 17.01283031 -0.00000000 -0.01737321 -0.11093969 -Ru 8.93934542 4.47124333 23.46701750 0.03165012 0.00000000 -0.01749288 -Ru 0.00000000 4.47124100 20.17447501 0.01577967 0.00000000 0.27857605 -Ru 2.23562050 6.70686150 20.17447501 -0.00000000 -0.01772743 0.29092176 -Ru 2.23561719 6.70981967 23.49773769 -0.00000000 -0.00994381 -0.05284609 -Ru 4.47124100 0.00000000 17.01283031 0.01744026 0.00000000 -0.11366946 -Ru 4.47124100 0.00000000 13.85118522 0.00641716 0.00000000 1.08419070 -Ru 6.70686150 2.23562050 13.85118522 -0.00000000 -0.00372816 1.06768543 -Ru 6.70686150 2.23562050 17.01283031 -0.00000000 0.00122446 -0.09283724 -Ru 4.46763432 0.00000608 23.49561154 0.01633134 0.00000000 -0.03849239 -Ru 4.47124100 0.00000000 20.17447501 0.01629304 0.00000000 0.28871175 -Ru 6.70686150 2.23562050 20.17447501 -0.00000000 -0.01429926 0.27606668 -Ru 6.70686409 2.23784011 23.46528707 -0.00000000 -0.02098220 -0.00697499 -Ru 4.47124100 4.47124100 17.01283031 0.00135851 0.00000000 -0.09358338 -Ru 4.47124100 4.47124100 13.85118522 -0.00369555 0.00000000 1.07239778 -Ru 6.70686150 6.70686150 13.85118522 0.00000000 0.00372816 1.06768543 -Ru 6.70686150 6.70686150 17.01283031 -0.00000000 -0.00122446 -0.09283724 -Ru 4.47437632 4.47124279 23.46700308 -0.03165012 0.00000000 -0.01749288 -Ru 4.47124100 4.47124100 20.17447501 -0.01577967 0.00000000 0.27857605 -Ru 6.70686150 6.70686150 20.17447501 -0.00000000 0.01429926 0.27606668 -Ru 6.70686552 6.70464341 23.46529542 -0.00000000 0.02098220 -0.00697499 -N 2.23561782 0.00000286 26.90852961 -0.00000000 0.00000000 1.26003165 -N 2.23562372 8.94247637 28.05945547 -0.00000000 0.00000000 -1.47018079 -81 -Lattice="12.3851269 0.0 -0.0 -6.19256345 7.20386875 -2.46165545 0.0 0.0 30.4513967" Properties=species:S:1:pos:R:3:forces:R:3 energy=-434.48588753 stress="0.006705172569947914 2.590725607971623e-07 -4.5149828714814317e-07 2.590725607971623e-07 0.00707638218708927 -0.0015375729229964307 -4.5149828714814317e-07 -0.0015375729229964307 0.004425248906989919" free_energy=-434.48588753 dataset=OC2020-S2EF pbc="T T T" -Ti 1.62283612 2.69225973 14.69607350 0.00605871 0.35591124 -0.18253426 -Ti -1.47344560 4.49322691 12.17744734 -0.24399034 -0.02061382 -0.90376287 -Ti 4.65890755 0.85799799 17.20533821 0.91385819 0.03928767 0.45950575 -Ti -4.56972733 6.29419410 9.65882118 -0.01738839 0.12566116 1.39231770 -Ti -1.62283600 2.69225973 14.69607350 -0.00424113 0.35525975 -0.18439061 -Ti 1.47344573 4.49322691 12.17744734 0.24418631 -0.02050953 -0.90373182 -Ti 1.42816292 0.87894215 17.16589188 0.14749547 -0.05967072 0.04988142 -Ti -1.62283600 6.29419410 9.65882118 0.00674822 0.11124815 1.39601059 -Ti 3.09628179 0.03425576 14.60682840 0.09279465 -0.16502336 0.03635514 -Ti 0.00000006 1.83522295 12.08820225 -0.00029237 -0.38528621 0.92269270 -Ti 0.00004991 5.42045955 14.87293916 -0.00128850 0.02605768 -0.02277543 -Ti 9.23743241 3.25043212 16.78894349 0.29345899 0.11317228 0.11567779 -Ti 3.09628179 1.74832931 12.20972173 -0.02597084 0.01514142 0.48890065 -Ti 0.00045212 3.48245785 17.15113737 0.00105203 0.21838064 -0.13734622 -Ti 0.00000006 7.15123087 12.26669243 -0.00093937 -0.16493065 0.01856857 -Ti -3.12715364 5.45407079 14.66635137 0.09479960 -0.21866232 0.19542971 -Ti 7.81539957 2.69225973 14.69607350 -0.30270189 0.30861481 -0.07551596 -Ti 4.71911785 4.49322691 12.17744734 -0.31647372 -0.04381534 -0.89560958 -Ti 10.95677808 0.87900281 17.16583065 -0.14700638 -0.05956439 0.04922882 -Ti 1.62283612 6.29419410 9.65882118 -0.00669748 0.11093074 1.39614335 -Ti 4.56972745 2.69225973 14.69607350 0.30034758 0.30931670 -0.07334638 -Ti 7.66600918 4.49322691 12.17744734 0.31667705 -0.04329175 -0.89535962 -Ti 7.72587591 0.85767828 17.20468526 -0.91350191 0.04006811 0.46346385 -Ti 4.56972745 6.29419410 9.65882118 0.01767408 0.12566364 1.39238177 -Ti 9.28884524 0.03425576 14.60682840 -0.09238296 -0.16312455 0.03738203 -Ti 6.19256351 1.83522295 12.08820225 -0.00033548 -0.33708547 0.92884354 -Ti 6.19233080 5.50415821 14.92148808 0.00084204 -0.20833073 0.15745422 -Ti 3.14768483 3.25197000 16.79029622 -0.29248299 0.11063940 0.10725435 -Ti 9.28884524 1.74832931 12.20972173 0.02581887 0.01534531 0.48877741 -Ti 6.19222670 3.47955015 17.16789048 -0.00276857 -0.24643316 0.05598583 -Ti 6.19256351 7.15123087 12.26669243 -0.00067871 -0.20179871 -0.06844233 -Ti 3.12710812 5.45379365 14.66643480 -0.09512710 -0.21753410 0.19715259 -H -4.64442253 6.29419410 11.56203348 -0.00619107 0.01860608 -0.19569611 -H 4.64442265 0.89129254 11.50506277 -0.07416888 0.09695348 -0.52179534 -H -1.54814080 4.49322691 14.08065963 0.04813981 0.17182315 0.19161252 -H 1.46298655 2.65701011 16.62355545 -0.00719832 -0.16521177 -0.10010227 -H 1.54814092 0.89129254 15.31148736 -0.09123731 -0.09310830 -0.05712250 -H -1.54814080 2.69225973 12.79286120 0.06654236 0.04082587 -0.20984180 -H -1.66001212 6.28214167 15.54040667 0.15148376 0.17730537 -0.02773032 -H 1.54814092 4.49322691 10.27423505 -0.12409846 0.17334476 -0.04288374 -H -1.54814080 6.29419410 11.56203348 -0.01203000 0.02660133 -0.18326414 -H 1.54814092 0.89129254 11.50506277 0.08021747 0.10054154 -0.51703720 -H 1.54814092 4.49322691 14.08065963 -0.04831513 0.17116876 0.19136346 -H -1.46211916 2.65751964 16.62380613 0.00497228 -0.16764942 -0.10070587 -H 4.64442265 0.89129254 15.31148736 0.05268551 -0.16122378 0.02507471 -H 1.54814092 2.69225973 12.79286120 -0.06661873 0.04082592 -0.20955681 -H -4.56278361 6.42208193 15.56786129 -0.09822879 -0.26365184 0.01730976 -H -1.54814080 4.49322691 10.27423505 0.12414779 0.17334066 -0.04287344 -H -3.09628166 5.39371051 12.82134655 -0.02359796 -0.00826965 -0.10023108 -H 0.00000006 7.19467769 10.30272040 0.00004576 -0.14722246 -0.24270809 -H 0.00000093 3.54419702 15.26898613 0.00040452 0.10745220 0.31938340 -H 3.03210621 1.71655355 18.06368679 0.03767758 -0.04817953 -0.18335101 -H 3.07374550 0.03309717 16.61769373 -0.19658676 -0.03155864 -0.22423824 -H 0.00000006 1.79177613 14.05217428 0.00019610 -0.14873336 -0.40724063 -H -0.00019135 5.28559232 16.77517227 -0.00027431 0.09383908 -0.10253259 -H 3.09628179 3.59274332 11.53354812 0.00711642 -0.21613609 0.05483433 -H 1.54814092 6.29419410 11.56203348 0.01194112 0.02660828 -0.18344954 -H 10.83698610 0.89129254 11.50506277 -0.08013485 0.10055937 -0.51702059 -H 4.64442265 4.49322691 14.08065963 0.22554616 0.19443174 0.17846835 -H 7.59792232 2.59409765 16.64858977 0.32032946 -0.01331406 -0.51391358 -H 7.74070437 0.89129254 15.31148736 -0.05322707 -0.16144877 0.02318054 -H 4.64442265 2.69225973 12.79286120 0.08377603 0.03907640 -0.23198051 -H 4.56260297 6.42216254 15.56799849 0.09787477 -0.26369333 0.01698130 -H 7.74070437 4.49322691 10.27423505 -0.11528894 0.17393304 -0.03988676 -H 4.64442265 6.29419410 11.56203348 0.00624014 0.01861741 -0.19574450 -H 7.74070437 0.89129254 11.50506277 0.07416238 0.09698841 -0.52180342 -H 7.74070437 4.49322691 14.08065963 -0.22579546 0.19483580 0.17881401 -H 4.78617086 2.59374329 16.64810884 -0.31519085 -0.01071710 -0.51145067 -H 10.83698610 0.89129254 15.31148736 0.09152203 -0.09328296 -0.05729208 -H 7.74070437 2.69225973 12.79286120 -0.08368894 0.03897987 -0.23227189 -H 1.65971315 6.28198794 15.54020798 -0.15035238 0.17765476 -0.02783461 -H 4.64442265 4.49322691 10.27423505 0.11529836 0.17390379 -0.03987901 -H 3.09628179 5.39371051 12.82134655 0.02362685 -0.00860712 -0.10023681 -H 6.19256351 7.19467769 10.30272040 -0.00002224 -0.14802136 -0.26150206 -H 6.19245911 3.60465751 15.26442748 0.00034074 -0.00898651 0.31863254 -H 9.35277095 1.71585773 18.06370257 -0.03769396 -0.04782159 -0.18384246 -H 9.31124262 0.03265045 16.61776446 0.19688495 -0.03014122 -0.22447129 -H 6.19256351 1.79177613 14.05217428 -0.00028897 -0.12591438 -0.32344832 -H 6.19269405 5.35369316 16.80666847 -0.00004840 -0.26082849 0.18301771 -H 9.28884524 3.59274332 11.53354812 -0.00708769 -0.21609299 0.05486932 -O 6.19260686 1.61273838 18.15319200 -0.00135051 0.38657376 -0.12519531 -103 -Lattice="9.78693267 0.0 -0.32900945 -1.15087948 14.3928277 0.32900945 0.0 0.0 34.56383114" Properties=species:S:1:pos:R:3:forces:R:3 energy=-313.26983629 stress="0.012184038436569353 -0.0014825603427005144 -0.0007027834917711965 -0.0014825603427005144 0.010602423646350589 -0.0004504054363492558 -0.0007027834917711965 -0.0004504054363492558 0.0074801334349866464" free_energy=-313.26983629 dataset=OC2020-S2EF pbc="T T T" -Zn 2.54506902 5.49819634 21.55948953 -0.10498432 0.03538805 -0.11156445 -Zn 4.53687028 1.39191453 19.72830180 0.05041943 -0.05914775 -0.39456057 -Zn 1.02794240 4.47609184 18.26257684 0.04910773 -0.05899060 -0.04888169 -Zn 1.04264563 3.35459795 20.73772061 -0.00953332 -0.00685134 -0.06073675 -Zn 2.49468652 6.53221004 19.07769185 -0.00066199 0.06964885 0.00019243 -Zn 4.63728569 0.49398228 22.09834470 -0.04507207 0.00147099 -0.18673350 -Zn 0.10910866 5.96714647 20.31562646 0.02823491 -0.00960617 -0.01975488 -Zn 2.04903428 1.90594401 18.58788216 -0.00057998 -0.04967519 -0.03566557 -Zn 3.38934207 2.88237791 21.77994834 -0.01103558 -0.04283839 -0.21218526 -Zn 2.98792059 0.36385529 16.46784277 0.05291596 -0.03376983 0.02071257 -Zn 4.37245893 3.44803274 14.83761309 0.03060576 0.09372409 -0.49703472 -Zn 0.86353105 6.53221004 13.37188812 -0.13424238 0.25700001 0.13431612 -Zn 0.94573672 5.50415094 15.81723248 -0.02191942 -0.04605700 0.04145723 -Zn 2.90571490 1.39191453 14.02249807 0.05035752 0.02739683 -0.60344552 -Zn 4.45466461 2.41997364 17.28295744 -0.02496622 -0.01088139 0.00905558 -Zn 0.50008458 0.87788491 15.32742278 -0.09570835 0.10027551 -0.27030891 -Zn 1.88462293 3.96206221 13.69719310 -0.07793337 -0.06951338 -0.21217729 -Zn 3.43357272 4.99012146 16.95765247 -0.00830696 0.03204155 -0.02991495 -Zn 1.83296962 12.75775757 21.74090596 -0.02823144 0.01142790 -0.08565388 -Zn 3.96143054 8.58832838 19.89280653 -0.05240570 -0.13358246 -0.49714690 -Zn 0.45250266 11.67250569 18.42708156 0.07345891 -0.04199131 0.29903416 -Zn 0.44849138 10.56485511 21.06466223 0.01721798 0.01879818 -0.00295803 -Zn 1.91924678 13.72862389 19.24219658 -0.02745266 -0.12900328 0.09791156 -Zn 4.17455043 7.72959399 22.26721580 -0.02280510 0.04461351 -0.19123076 -Zn -0.53532210 13.19631192 20.53167917 0.04004545 0.02740635 -0.06449659 -Zn 1.47359454 9.10235786 18.75238688 -0.00190679 -0.00959485 0.20779920 -Zn 2.86447527 10.07749382 21.92372115 -0.05371779 -0.04754904 -0.11869261 -Zn 2.41248085 7.56026914 16.63234749 0.07879654 -0.02624000 -0.00540817 -Zn 3.79701919 10.64444659 15.00211781 0.02889227 0.07490676 -0.51538670 -Zn 0.28809131 13.72862389 13.53639285 -0.14562081 0.24426094 0.10439662 -Zn 0.37029698 12.70056479 15.98173720 -0.02935581 -0.03740341 0.06148574 -Zn 2.33027516 8.58832838 14.18700279 0.06312206 0.02008157 -0.59558176 -Zn 3.87922487 9.61638749 17.44746217 -0.04553658 -0.03911399 0.00438502 -Zn -0.07535516 8.07429876 15.49192751 -0.10721278 0.11850774 -0.29224365 -Zn 1.30918319 11.15847606 13.86169782 -0.07120105 -0.07051426 -0.21763606 -Zn 2.85813298 12.18653531 17.12215720 -0.00852264 0.03103533 -0.05612172 -Zn 7.37211116 5.51733131 21.36189069 -0.03413371 -0.01599371 -0.14348111 -Zn 9.43033662 1.39191453 19.56379708 -0.04468733 -0.01470153 -0.39690974 -Zn 5.92140873 4.47609184 18.09807211 0.04523706 -0.00611971 0.07171089 -Zn 5.93453719 3.37039120 20.60189586 0.00561754 -0.01034048 -0.05685725 -Zn 7.38815286 6.53221004 18.91318713 -0.00103081 -0.02366917 -0.16883635 -Zn 9.54694089 0.51659946 21.93822487 -0.00598969 0.04520274 -0.18149943 -Zn 4.96625627 5.95327798 20.24367609 0.03434828 -0.04047155 -0.02434099 -Zn 6.94250062 1.90594401 18.42337743 0.03170776 -0.01745436 0.01505384 -Zn 8.25546767 2.89932907 21.62864093 -0.01804077 -0.03774853 -0.19084492 -Zn 7.88138692 0.36385529 16.30333804 0.05752114 -0.02244215 0.00475342 -Zn 9.26592526 3.44803274 14.67310836 0.01358051 0.08518002 -0.49331504 -Zn 5.75699738 6.53221004 13.20738340 -0.14533176 0.22968092 0.12042754 -Zn 5.83920306 5.50415094 15.65272775 -0.03480242 -0.06257852 0.04755798 -Zn 7.79918124 1.39191453 13.85799334 0.05560536 0.05403025 -0.59279572 -Zn 9.34813094 2.41997364 17.11845272 -0.02612519 -0.02366622 0.00769206 -Zn 5.39355091 0.87788491 15.16291806 -0.08954897 0.09223301 -0.26179762 -Zn 6.77808927 3.96206221 13.53268837 -0.05811166 -0.07397270 -0.21967104 -Zn 8.32703906 4.99012146 16.79314775 -0.03538217 -0.01551952 -0.05294902 -Zn 6.82043543 12.74569796 21.49820738 -0.02562194 0.06261126 -0.11257311 -Zn 8.85489688 8.58832838 19.72830180 0.16898232 -0.06800670 -0.02870054 -Zn 5.34596899 11.67250569 18.26257684 -0.01801720 0.04850937 0.07528474 -Zn 5.35828741 10.57680202 20.73481484 0.01762848 -0.00252683 -0.08606218 -Zn 6.81271312 13.72862389 19.07769185 -0.14632202 0.07713762 -0.20906040 -Zn 8.77582413 7.59814372 22.18015711 0.11129412 0.00136267 -0.01276436 -Zn 4.34672337 13.13883661 20.46959177 -0.00391531 -0.00188390 -0.06356044 -Zn 6.36706088 9.10235786 18.58788216 -0.02731911 -0.03692600 -0.01762116 -Zn 7.66441655 10.06399061 21.76425664 0.00739389 -0.04800529 -0.18915805 -Zn 7.30594718 7.56026914 16.46784277 0.04135689 -0.01397481 -0.00857854 -Zn 8.69048552 10.64444659 14.83761309 0.02194108 0.07762518 -0.50785933 -Zn 5.18155764 13.72862389 13.37188812 -0.16736058 0.26115110 0.12630042 -Zn 5.26376332 12.70056479 15.81723248 -0.00315539 -0.04652643 0.08144203 -Zn 7.22374150 8.58832838 14.02249807 0.07845605 0.01658703 -0.59140999 -Zn 8.77269120 9.61638749 17.28295744 -0.01647077 -0.03636752 0.02675703 -Zn 4.81811117 8.07429876 15.32742278 -0.10091054 0.10711209 -0.24312519 -Zn 6.20264953 11.15847606 13.69719310 -0.07933313 -0.06045970 -0.21925144 -Zn 7.75159932 12.18653531 16.95765247 -0.00450795 0.01808669 -0.07084327 -H 0.86039533 11.54896600 22.52646882 0.02069791 0.00651069 -0.09453076 -H 0.53968263 5.20840021 23.39776936 0.11375357 0.08925950 -0.00956300 -H 1.19251729 7.25112185 25.37096007 -0.00969575 0.23623941 -0.21078099 -Rh 0.00685051 7.04623966 17.93727186 -0.01985463 0.19214053 -0.24496983 -Rh 2.10397040 0.80954374 21.02146062 0.03531929 0.02159476 -0.06660089 -Rh 3.51577841 3.96206221 19.40299682 0.00294401 0.07566550 0.35380959 -Rh 0.41787890 1.90594401 12.88207842 0.34293295 -0.32022235 1.81835313 -Rh 1.96682861 2.93400311 16.14253745 0.06216268 -0.03005928 0.17219365 -Rh 3.35136705 6.01818056 14.51230811 -0.34350179 -0.09882144 0.27527228 -Rh -0.56858923 14.24265351 18.10177659 -0.01471977 0.05685435 -0.24371074 -Rh 1.58798828 7.93856403 21.34604256 0.02027701 -0.00226495 0.00155135 -Rh 2.94033867 11.15847606 19.56750155 0.10676832 -0.03372428 0.14138992 -Rh -0.15756084 9.10235786 13.04658315 0.34601177 -0.31485487 1.81130362 -Rh 1.39138887 10.13041696 16.30704218 -0.01390430 0.00747466 0.22744140 -Rh 2.77592731 13.21459441 14.67681284 -0.27893844 -0.07498296 0.25825977 -Rh 4.90031685 7.04623966 17.77276714 0.07241846 0.03666092 -0.05279039 -Rh 7.00137408 0.78027707 20.85538430 0.04519126 -0.03605010 -0.06004586 -Rh 8.40924474 3.96206221 19.23849210 0.11232238 0.10746192 0.19008434 -Rh 5.31134524 1.90594401 12.71757370 0.37337611 -0.32981359 1.83027679 -Rh 6.86029494 2.93400311 15.97803273 0.01583215 -0.07678572 0.23105621 -Rh 8.24483338 6.01818056 14.34780339 -0.29376279 -0.03790771 0.28003428 -Rh 4.32487711 14.24265351 17.93727186 0.06736465 0.00706169 0.01945412 -Rh 6.45441736 7.95183365 21.02011993 0.01520679 0.01264375 -0.04072164 -Rh 7.83380500 11.15847606 19.40299682 0.15103848 0.28227515 0.22203265 -Rh 4.73590550 9.10235786 12.88207842 0.34919423 -0.31442907 1.81313983 -Rh 6.28485520 10.13041696 16.14253745 0.07249553 -0.05036394 0.21439071 -Rh 7.66939364 13.21459441 14.51230811 -0.31240152 -0.06755854 0.25603618 -C 0.96473037 7.92969042 24.49561671 -0.16359240 0.19768518 -0.01071698 -C 0.88550694 7.20604927 23.22616264 0.00333491 0.00880882 0.01815063 -O 0.73217250 9.14275594 24.67448881 0.16494571 -0.41785684 -0.09938158 -O 1.32535173 5.79549027 23.44240264 -0.08203029 0.08454367 -0.08875685 -42 -Lattice="9.86755621 0.0 -0.70386493 -1.76896403 9.70769962 -0.70386493 0.0 0.0 36.84381123" Properties=species:S:1:pos:R:3:forces:R:3 energy=-108.86209428 stress="0.002195131781565939 0.0007117302644390204 -0.00027411736277908373 0.0007117302644390204 0.002353971741340741 6.49096726602291e-05 -0.00027411736277908373 6.49096726602291e-05 0.002332481570061867" free_energy=-108.86209428 dataset=OC2020-S2EF pbc="T T T" -Cs 1.11157146 1.33242934 20.75718461 -0.11442565 -0.13347292 -0.31531917 -Cs 6.51063294 7.80422912 13.67806270 0.01385433 0.02054388 -0.17475190 -Hg 0.64371976 5.12780206 22.01528211 -0.02856713 0.02099119 -0.04621776 -Hg 5.16086755 6.18627915 20.05331968 0.09699617 0.14290650 -0.51715619 -Hg -1.05406051 6.61655770 18.50801502 0.03022116 -0.01781035 -0.51355859 -Hg 6.69833019 0.14917065 18.50801502 -0.03368419 -0.00142594 -0.32393258 -Hg 5.28961777 2.77193140 22.30318977 -0.00041905 0.01641036 -0.00814284 -Hg 8.67626491 2.52010077 15.92723229 0.09563209 -0.06121614 -0.31755041 -Hg 2.46133685 2.95037931 14.38192763 0.11555127 0.13483179 -0.84274733 -Hg 6.11396500 3.38065785 12.13275804 0.64904214 -0.51145272 -0.51437883 -Hg 2.22983546 6.62097043 12.13275804 -0.61822014 0.54898584 -0.51127262 -Hg 0.92387421 8.98748781 15.92723229 -0.05748368 0.07629977 -0.28992469 -H 4.01851760 6.31219520 25.13984119 -0.14203658 0.02010662 0.05352585 -H 2.78985204 4.77954261 26.30787885 -0.02737712 0.10217083 0.05046246 -H 1.59616762 8.13073993 26.03759518 0.06324218 -0.04751182 -0.00832363 -H 3.01234028 8.68691277 24.96704108 -0.01905263 -0.03761840 0.01229400 -C 2.99230514 6.51946507 25.47715246 -0.09079679 -0.15370365 0.20517832 -C 2.41692953 7.85953845 25.36563556 -0.02946730 -0.09717904 -0.06232980 -Cl 8.44860144 7.16424543 20.09214721 0.09389391 -0.10505087 -0.21533407 -Cl 1.49936122 9.52265465 22.40311431 -0.15306590 0.09488398 0.12742483 -Cl -0.59772049 4.39043656 23.82303802 0.09263820 0.05566770 -0.12706438 -Cl 5.60992498 2.70157446 24.59155371 0.00318143 -0.00627920 -0.19933483 -Cl 8.22379861 3.22513818 18.16450689 0.09808544 -0.11326115 -0.19024404 -Cl 5.53359610 9.59607175 20.09214721 -0.09565448 0.07386018 -0.29583644 -Cl 1.76946477 0.56483134 24.35600912 0.17784347 -0.06166191 -0.17918162 -Cl 5.13808757 6.02370382 22.37365132 -0.01850188 -0.09046440 -0.12591249 -Cl 4.78813908 2.77648665 20.01449213 0.05411342 0.00914732 0.33773118 -Cl 1.69860382 8.66874413 18.16450689 -0.16259465 0.07325301 -0.23054277 -Cl 1.87313374 5.20831297 20.01449213 -0.13145626 0.06915518 0.30529385 -Cl 5.74907066 3.92834549 14.42075555 -0.25161039 0.23733454 0.66400697 -Cl -0.60159421 5.91152028 16.27074078 -0.15230367 0.21013370 0.58692786 -Cl 5.92360058 0.46791433 16.27074078 0.23772428 -0.09905435 0.57573952 -Cl 7.86039833 9.42217909 16.51375890 0.00894396 -0.01265414 0.17138444 -Cl 3.75530388 9.69693796 11.78924992 -0.02954261 -0.06643085 -0.08453367 -Cl 2.83406532 6.36017181 14.42075555 0.27791237 -0.20854489 0.66076026 -Cl 5.32537506 6.38347262 17.69887952 -0.05518314 -0.03757058 0.58833104 -Cl 2.29682942 2.75318593 16.73636814 -0.13765430 -0.16726656 0.97698221 -Cl 0.31964435 9.24828642 13.63923515 0.10329968 -0.04109703 0.56690120 -Cl 8.86662933 5.43284429 11.78924992 -0.05907158 -0.04083980 -0.08029888 -Cl 9.04115926 1.97241313 13.63923515 -0.06318228 0.09731590 0.57515365 -O 2.52507118 5.69853200 26.50494513 0.18482755 0.08274592 -0.30785008 -O 2.07506456 6.81198971 24.39774711 0.07434833 0.02482252 0.02364199 -67 -Lattice="12.73563756 0.0 0.0 0.0 17.65680199 3.67646189 0.0 0.0 29.41169511" Properties=species:S:1:pos:R:3:forces:R:3 energy=-268.54311338 stress="0.005576531054072413 -0.00015663862943817588 -3.440677468659765e-05 -0.00015663862943817588 0.0028754099205989363 -0.00017674294227224815 -3.440677468659765e-05 -0.00017674294227224815 0.0037998842081218816" free_energy=-268.55160923 dataset=OC2020-S2EF pbc="T T T" -Ga 3.18390939 3.16335980 12.86761654 1.19068591 -0.93206204 0.86872210 -Ga 0.00000000 3.16335980 14.70584748 -0.38126736 -0.43900889 -0.47778463 -Ga 3.18390939 11.99176080 16.54407843 0.46601371 -0.44112348 -0.56604351 -Ga 0.00000000 11.99176080 14.70584748 -0.98703791 -0.88856063 0.51743322 -Ga 3.18390939 5.66504119 12.86761668 1.16266471 0.91092248 0.86339094 -Ga 0.00000000 5.66504119 14.70584763 -0.37981503 0.40729280 -0.46392873 -Ga 3.18390939 14.49344219 16.54407857 0.37527608 0.46374436 -0.51488285 -Ga 0.00000000 14.49344219 14.70584763 -0.97877926 0.93182699 0.53290947 -Ga 3.20116618 3.13230396 16.65492235 0.00856233 -0.06591505 0.08222779 -Ga 0.34495735 3.11818046 18.01053043 0.14598395 -0.06806721 -0.10007348 -Ga 3.06628775 12.06346754 19.96300423 -0.17177476 -0.15237019 -0.09332718 -Ga 0.31960694 12.06333777 18.55642701 0.01988737 -0.10831749 0.08911977 -Ga 3.19275047 5.66283480 16.65491655 0.01033902 0.07306507 0.09932967 -Ga 0.34559146 5.61366237 17.99526742 0.13155514 0.10899136 -0.09197684 -Ga 2.95559150 14.54997574 19.93678099 -0.11717959 0.13205114 -0.12352553 -Ga 0.09709204 14.58069221 18.54408031 0.04073639 0.08092483 0.02330712 -Ga 9.55172817 3.16335980 12.86761654 1.19077135 -0.93060665 0.86858627 -Ga 6.36781878 3.16335980 14.70584748 -0.37554471 -0.44857375 -0.47770240 -Ga 9.55172817 11.99176080 16.54407843 0.05489197 -0.65375033 -1.11242317 -Ga 6.36781878 11.99176080 14.70584748 -1.13465668 -0.91647729 0.48693979 -Ga 9.55172817 5.66504119 12.86761668 1.16587233 0.91207113 0.86159575 -Ga 6.36781878 5.66504119 14.70584763 -0.38050414 0.42208364 -0.44400402 -Ga 9.55172817 14.49344219 16.54407857 0.43152115 0.75730700 -0.48332278 -Ga 6.36781878 14.49344219 14.70584763 -1.11240335 0.92976206 0.53655641 -Ga 9.56108250 3.13631488 16.66266690 0.02193631 -0.04452878 0.06473322 -Ga 6.68458885 3.10757579 18.03330641 0.12325122 -0.05757425 -0.13129595 -Ga 8.97539332 12.28656547 20.24730753 -0.25850706 -0.24626919 -0.08881032 -Ga 6.41833023 11.99546873 18.49049500 -0.04892546 -0.04288440 -0.00396962 -Ga 9.56045055 5.66662766 16.65462717 -0.02586995 0.02316205 0.08311295 -Ga 6.66338351 5.59970220 18.01993001 0.13132647 0.09442375 -0.11385059 -Ga 9.19889765 14.72965718 19.93760749 -0.17442382 0.24240485 -0.10519341 -Ga 6.40020296 14.55292742 18.51420542 -0.04798288 0.09601044 0.02902882 -H 11.09632833 7.55628774 20.41005141 -0.01247414 0.00664107 0.00395532 -C 10.85386981 9.59640620 19.40010865 0.01017772 -0.20719658 0.13427328 -C 11.00083257 8.51212865 19.93929322 -0.10642183 0.38759972 -0.22173476 -S 2.12260630 2.06525857 14.70584763 -0.07822919 0.46015125 -0.40247019 -S 5.30651569 2.06525857 12.86761668 -0.72860054 0.91533885 0.24113195 -S 1.06130309 10.89365956 16.54407857 0.12207517 0.38684484 0.07326939 -S 4.24521248 10.89365956 14.70584763 0.61409122 0.91477162 0.38992746 -S 2.12260630 6.76314243 14.70584748 -0.07408127 -0.50508694 -0.36419902 -S 5.30651569 6.76314243 12.86761654 -0.71591993 -0.91286398 0.23402062 -S 1.06130309 15.59154342 16.54407843 0.13695930 -0.38097100 -0.08211961 -S 4.24521248 15.59154342 14.70584748 0.60303911 -0.91462743 0.33780797 -S 2.21973808 2.00078952 18.45159748 -0.20938595 0.25947819 -0.27203473 -S 5.28454060 1.97810954 16.58721744 0.04290879 0.22255412 0.02072537 -S 1.19353849 10.91453326 20.37102375 0.15652806 0.27132325 -0.30805891 -S 4.33185187 10.87909641 18.44392911 -0.01549240 0.24061583 0.05935015 -S 2.19136958 6.76580419 18.45601489 -0.16365402 -0.24885982 -0.29141734 -S 5.28115127 6.79490790 16.60903037 0.02320861 -0.21929110 0.02052945 -S 1.05667496 15.64350103 20.36727526 0.17123297 -0.22729713 -0.26453654 -S 4.29492910 15.65668625 18.42181468 -0.03593691 -0.20235339 0.05074047 -S 8.49042508 2.06525857 14.70584763 -0.07765441 0.46999748 -0.37988755 -S 11.67433447 2.06525857 12.86761668 -0.72814370 0.90837323 0.24130935 -S 7.42912187 10.89365956 16.54407857 0.32394585 0.44723865 0.07645095 -S 10.61303126 10.89365956 14.70584763 0.45245042 0.90233863 0.67872764 -S 8.49042508 6.76314243 14.70584748 -0.07019867 -0.50133118 -0.36409549 -S 11.67433447 6.76314243 12.86761654 -0.72038014 -0.91035767 0.22223540 -S 7.42912187 15.59154342 16.54407843 0.28051233 -0.52991458 -0.10082217 -S 10.61303126 15.59154342 14.70584748 0.44890904 -0.99732234 0.46498569 -S 8.57489382 2.01675339 18.46759406 -0.17335471 0.23045486 -0.27300171 -S 11.65117675 1.98790235 16.59655029 0.03333396 0.20389869 0.01071487 -S 7.30285210 10.86392833 20.37626127 0.27763123 0.32994891 -0.17065935 -S 10.71940873 11.15552971 18.80583940 0.03123725 -0.05621010 0.04203148 -S 8.52028761 6.74906784 18.44245099 -0.11440562 -0.21438151 -0.24885966 -S 11.65637901 6.79317965 16.60283877 0.03324943 -0.21001101 0.03820138 -S 7.29407329 15.78506798 20.31413370 0.25136642 -0.28721811 -0.28588421 -S 10.67914679 15.62373195 18.44516970 -0.08512689 -0.18222964 0.07451477 -71 -Lattice="10.37025266 0.0 0.0 0.0 11.91598088 0.0 0.0 0.0 34.39847385" Properties=species:S:1:pos:R:3:forces:R:3 energy=-123.29057508 stress="0.006667438315674616 -3.722916014728556e-05 -4.714125085802775e-05 -3.722916014728556e-05 0.006450059678713794 0.00010067830718903972 -4.714125085802775e-05 0.00010067830718903972 0.004935009297571695" free_energy=-123.29057508 dataset=OC2020-S2EF pbc="T T T" -Ca 1.29628158 3.97199359 15.47931323 -0.00553844 0.01163963 -0.06502644 -Ca 1.29628158 9.92998403 12.03946585 0.00534756 0.00906270 0.18800308 -Ca 3.88884475 7.94398729 15.47931323 0.01931887 0.01190031 -0.05214261 -Ca 3.88884475 1.98599685 12.03946585 0.00339241 -0.00609309 0.18103559 -Ca 1.29125211 4.22379149 22.49330480 0.00136615 0.02915477 -0.02089899 -Ca 1.29628158 9.92998403 18.91916062 -0.01765219 0.06263587 -0.03752682 -Ca 3.20440434 7.43477203 23.22170418 -0.04172419 0.04553125 0.03448484 -Ca 3.88884475 1.98599685 18.91916062 0.01368877 -0.00131061 0.10029441 -Ca 6.48140791 3.97199359 15.47931323 0.00409411 0.00390557 -0.09358529 -Ca 6.48140791 9.92998403 12.03946585 -0.00621704 -0.00034505 0.19555011 -Ca 9.07397108 7.94398729 15.47931323 -0.01672836 -0.00381162 -0.06227928 -Ca 9.07397108 1.98599685 12.03946585 -0.00365603 0.00364605 0.19304709 -Ca 6.50750092 3.97013183 22.31192750 -0.00094648 -0.02440945 -0.09321914 -Ca 6.48140791 9.92998403 18.91916062 0.00769892 0.01317556 -0.00796209 -Ca 9.29951204 7.81061315 22.46536189 0.03381433 0.00074419 -0.06708051 -Ca 9.07397108 1.98599685 18.91916062 -0.02033909 -0.00690137 0.07617373 -Cd 3.88884475 5.00524795 10.38926717 0.00965478 0.08681489 0.22012080 -Cd 3.88884475 10.96323839 13.82911456 0.00435448 0.06401924 -0.04875440 -Cd 3.88884475 5.00524795 13.68966418 0.01122195 0.05277907 0.03623453 -Cd 3.88884475 10.96323839 17.12951156 0.00131301 0.09115260 -0.04125676 -Cd 3.88884475 1.90548510 15.47931323 -0.00038441 -0.07458033 -0.03158873 -Cd 3.88884475 7.86347554 12.03946585 0.00791052 -0.00061812 0.00025318 -Cd 1.29628158 6.91073305 13.68966418 -0.00141119 -0.04952472 0.05745700 -Cd 1.29628158 0.95274249 17.12951156 -0.00086267 -0.07717673 -0.02766558 -Cd 1.29628158 6.91073305 10.38926717 0.00617473 -0.09071613 0.24046407 -Cd 1.29628158 0.95274249 13.82911456 0.00061205 -0.06962032 -0.02748198 -Cd 1.29628158 10.01049578 15.47931323 -0.00515363 0.06426338 -0.03545522 -Cd 1.29628158 4.05250534 12.03946585 0.00089245 -0.02625134 0.01562132 -Cd 3.88884475 5.00524795 17.26896229 0.02406186 0.02359291 0.07740393 -Cd 3.88884475 10.96323839 20.70880967 0.08252150 0.01661173 0.04290946 -Cd 3.92175495 5.06646702 20.59972420 -0.00398152 0.02802012 -0.03354519 -Cd 3.93813674 11.00519682 23.91265910 -0.00416490 -0.07222470 -0.13491241 -Cd 3.85842475 2.02842394 22.45154093 -0.00184252 -0.08490418 -0.05822612 -Cd 3.88884475 7.86347554 18.91916062 0.10613730 0.00724496 0.06419457 -Cd 1.33819171 6.91093896 20.41522317 -0.01818541 -0.04555309 -0.03324540 -Cd 1.32230708 0.94179158 23.91376329 0.00184891 -0.05021026 -0.18892645 -Cd 1.29628158 6.91073305 17.26896229 -0.00437709 -0.05868140 -0.01155259 -Cd 1.29628158 0.95274249 20.70880967 -0.00455079 0.07735898 -0.07081279 -Cd 1.30788403 10.08915067 22.25663780 -0.01089991 0.03244700 -0.03175726 -Cd 1.29628158 4.05250534 18.91916062 0.01414256 0.01593880 0.06570909 -Cd 9.07397108 5.00524795 10.38926717 -0.01207997 0.10778704 0.22257919 -Cd 9.07397108 10.96323839 13.82911456 0.00257588 0.06812791 -0.05190826 -Cd 9.07397108 5.00524795 13.68966418 -0.00351418 0.03224783 0.01974172 -Cd 9.07397108 10.96323839 17.12951156 0.00800479 0.07553257 -0.02256172 -Cd 9.07397108 1.90548510 15.47931323 0.00597443 -0.06278194 -0.02281781 -Cd 9.07397108 7.86347554 12.03946585 -0.01129336 0.00324633 0.00579198 -Cd 6.48140791 6.91073305 13.68966418 -0.00950261 -0.04745483 0.03379408 -Cd 6.48140791 0.95274249 17.12951156 -0.01386083 -0.08321065 -0.05194305 -Cd 6.48140791 6.91073305 10.38926717 0.00223017 -0.11282921 0.23078515 -Cd 6.48140791 0.95274249 13.82911456 -0.00554426 -0.07302593 -0.03395535 -Cd 6.48140791 10.01049578 15.47931323 -0.00260106 0.07822504 -0.04006228 -Cd 6.48140791 4.05250534 12.03946585 -0.00963986 -0.00372175 0.01972482 -Cd 9.07397108 5.00524795 17.26896229 -0.01356977 0.04920699 0.08097741 -Cd 9.07397108 10.96323839 20.70880967 -0.04062236 0.06890961 -0.08185491 -Cd 9.04545869 5.03699069 20.57213628 0.00241788 0.03222312 -0.03936796 -Cd 9.07258592 11.00497197 23.91924056 0.00656416 0.04228948 -0.19428641 -Cd 9.13506483 2.00347045 22.40494510 -0.00428153 -0.06440998 -0.07383673 -Cd 9.07397108 7.86347554 18.91916062 -0.08786864 -0.04154870 0.06962892 -Cd 6.37295197 7.03005992 20.85422784 0.00416710 -0.00109123 0.00331779 -Cd 6.50265801 0.85425560 23.84117460 -0.02202728 -0.08709278 -0.18391549 -Cd 6.48140791 6.91073305 17.26896229 0.00145825 -0.07701375 0.15359283 -Cd 6.48140791 0.95274249 20.70880967 0.02234968 -0.09467804 -0.07769271 -Cd 6.49317587 9.80993326 22.31111260 -0.00076990 0.02775933 -0.07193377 -Cd 6.48140791 4.05250534 18.91916062 -0.00952072 0.12751351 0.02439249 -H 0.43678965 6.93696799 26.13806493 0.10888233 0.02037656 -0.32097432 -H 1.00420995 8.09149200 24.81079569 -0.02141478 -0.13786663 0.01022119 -H 3.91370971 8.77590090 25.73674206 0.02702329 -0.02202312 -0.10420889 -H 1.07168711 5.02443709 24.90739795 0.02270403 0.14590191 -0.13844226 -C 0.87136701 7.03348410 25.12145725 0.05809440 -0.25455204 -0.08636715 -C 1.26960909 5.98193262 24.34643315 -0.16881512 0.20167171 0.25278822 -O 3.93328615 8.74586274 24.76505363 -0.02647157 0.07357460 -0.04526149 -103 -Lattice="9.76054512 0.0 0.21453081 0.64201715 14.55612694 1.18819631 0.0 0.0 30.39816126" Properties=species:S:1:pos:R:3:forces:R:3 energy=-561.18355781 stress="0.010513692124398274 -0.004882012350232892 -0.00202081963871333 -0.004882012350232892 0.01391848748165181 -0.00019450465445213918 -0.00202081963871333 -0.00019450465445213918 0.005443804994261467" free_energy=-561.21569516 dataset=OC2020-S2EF pbc="T T T" -Al 2.52484687 1.92060002 11.39862086 -0.01684321 -0.07188069 -0.39126143 -Al 4.32994252 5.96396864 13.45321710 0.09874953 -0.02534276 -0.24204547 -Al 0.93375694 2.72927380 14.80645008 -0.06202179 0.05287735 -0.08422897 -Al 0.98725837 3.94228433 12.37228613 0.07619479 0.26688730 -0.52972915 -Al 2.47134545 0.70758949 13.83278451 -0.04575684 -0.06949133 -0.32726085 -Al 4.38344396 7.17697932 11.01905346 0.01167240 -0.32748838 0.47399141 -Al 9.81850500 1.31409483 12.77660065 0.08465820 0.16666581 -0.46604051 -Al 1.86305553 5.35746345 14.61666638 -0.05535893 0.10545016 -0.24780941 -Al 3.45414537 4.54878967 11.20883716 -0.40534299 0.14048624 -0.22413012 -Al 2.73885259 6.77264243 16.86104632 -0.05267390 -0.22959310 0.10427237 -Al 4.30268824 3.43469166 18.44236252 0.00898617 -0.04515349 -0.01687440 -Al 0.85532153 0.21205191 19.64550855 -0.03586717 -0.08352957 -0.09699825 -Al 0.88025552 1.51626327 17.24061373 0.17163662 0.06020753 0.07417843 -Al 2.86723707 5.48818213 19.41481445 -0.09299541 0.10721896 0.04579228 -Al 4.27644110 4.75095811 15.88738075 -0.03935275 -0.19343062 0.19900489 -Al 0.27196560 6.16613709 18.02449558 0.09765303 0.14988901 -0.63345891 -Al 1.89426997 2.82533696 19.63696337 0.00638932 0.04055544 -0.06649373 -Al 3.34714251 2.12276846 16.07716445 0.06461147 0.39997740 -0.36457542 -Al 2.84585545 9.19866349 11.99271902 -0.02372210 -0.06577672 -0.39294310 -Al 4.65095110 13.24203211 14.04731526 0.09454359 -0.02207248 -0.24410554 -Al 1.25476552 10.00733727 15.40054823 -0.05004258 0.07436360 -0.08963921 -Al 1.30826695 11.22034780 12.96638428 0.06886157 0.25945736 -0.53113035 -Al 2.79235402 7.98565296 14.42688267 -0.04884830 -0.06692366 -0.32128010 -Al 4.70445253 14.45504279 11.61315162 0.01383814 -0.33425929 0.47425097 -Al 0.37896846 8.59215830 13.15616800 0.08793437 0.17511687 -0.47345917 -Al 2.18406411 12.63552692 15.21076454 -0.06530962 0.09759379 -0.27237225 -Al 3.77515394 11.82685314 11.80293532 -0.40211950 0.13805797 -0.22577013 -Al 3.05986117 14.05070590 17.45514447 -0.06077482 -0.22881640 0.14519153 -Al 4.64682446 10.73912996 19.02592789 -0.00249144 -0.07164465 -0.00826855 -Al 1.28456422 7.46382803 20.26520096 0.02302941 -0.07627600 0.14486204 -Al 1.20126409 8.79432674 17.83471188 0.16046067 0.06484673 0.20032801 -Al 3.20746553 12.83209883 20.06440091 -0.09561928 0.04924504 0.00988532 -Al 4.59744967 12.02902158 16.48147890 -0.04269411 -0.17503411 0.17812062 -Al 10.35351929 13.44420056 18.83312455 0.13021625 0.14246231 -0.62668467 -Al 2.27765900 10.18634270 20.14844039 -0.02997438 0.01430634 0.00420046 -Al 3.66815108 9.40083193 16.67126260 0.05290037 0.40350064 -0.37851801 -Al 7.40511943 1.92060002 11.50588627 -0.02170810 -0.06549409 -0.39205648 -Al 9.21021508 5.96396864 13.56048251 0.09608913 -0.01519168 -0.23757746 -Al 5.81402950 2.72927380 14.91371548 -0.05709204 0.06293341 -0.07528138 -Al 5.86753093 3.94228433 12.47955153 0.07681410 0.26388003 -0.53416902 -Al 7.35161801 0.70758949 13.94004992 -0.04375719 -0.06768394 -0.32671182 -Al 9.26371652 7.17697932 11.12631887 0.01241363 -0.32882115 0.47184275 -Al 4.93823244 1.31409483 12.66933525 0.08963836 0.17128331 -0.47304596 -Al 6.74332809 5.35746345 14.72393179 -0.05723176 0.08399617 -0.25587124 -Al 8.33441793 4.54878967 11.31610257 -0.40720161 0.13712581 -0.23179065 -Al 7.61912515 6.77264243 16.96831172 -0.03463722 -0.23159188 0.17814538 -Al 9.16362745 3.45408261 18.52481492 0.01852986 -0.02758976 0.01762084 -Al 5.74188245 0.22768286 19.75453955 -0.04019797 -0.08581081 -0.09664657 -Al 5.76052808 1.51626327 17.34787913 0.20979455 0.05824695 0.05963043 -Al 7.74851047 5.54657301 19.57898428 -0.02954411 0.00429701 -0.02656931 -Al 9.15671366 4.75095811 15.99464615 -0.05752900 -0.17204378 0.17423153 -Al 5.15223816 6.16613709 18.13176099 0.17577012 0.14061066 -0.74247292 -Al 6.78011588 2.86354767 19.74264743 0.02176028 0.02549617 -0.03808370 -Al 8.22741507 2.12276846 16.18442985 0.04896651 0.40293760 -0.39236320 -Al 7.72612801 9.19866349 12.09998442 -0.02125805 -0.06217676 -0.38893887 -Al 9.53122366 13.24203211 14.15458066 0.09968130 -0.02280065 -0.24030608 -Al 6.13503808 10.00733727 15.50781364 -0.05147767 0.06068881 -0.08712973 -Al 6.18853951 11.22034780 13.07364969 0.07393217 0.25883587 -0.53201721 -Al 7.67262658 7.98565296 14.53414807 -0.04234668 -0.05768628 -0.32292622 -Al 9.58472509 14.45504279 11.72041702 0.01205118 -0.33507327 0.47620689 -Al 5.25924102 8.59215830 13.26343340 0.09185460 0.17489713 -0.46942179 -Al 7.06433667 12.63552692 15.31802994 -0.05683009 0.09313709 -0.25918568 -Al 8.65542650 11.82685314 11.91020072 -0.39840721 0.13287840 -0.23300307 -Al 7.94013373 14.05070590 17.56240988 -0.04924549 -0.22365099 0.16840285 -Al 9.50627913 10.73004999 19.14709664 -0.02938194 -0.05222094 -0.01275121 -Al 6.06733401 7.49525864 20.34639840 -0.02164371 -0.07627352 -0.07248812 -Al 6.08153665 8.79432674 17.94197729 0.22487972 0.06768479 0.10154372 -Al 8.08301151 12.83340815 20.18214871 -0.07412623 0.00717010 -0.00453396 -Al 9.47772223 12.02902158 16.58874431 -0.03369313 -0.17417164 0.20164331 -Al 5.47324673 13.44420056 18.72585914 0.18963650 0.15517305 -0.62718212 -Al 7.12312966 10.14004111 20.34329289 -0.00587424 0.02258473 -0.06277666 -Al 8.54842364 9.40083193 16.77852801 0.08186919 0.38725162 -0.36496582 -Tc 0.00445845 0.10108415 14.99623378 -0.01637931 -0.07675596 0.61145340 -Tc 1.91655696 6.57047398 12.18250243 -0.34791136 -0.14276570 1.41380318 -Tc 3.40064394 3.33577914 13.64300081 0.39767170 -0.17806979 1.04438345 -Tc 0.49224755 4.92631854 20.04320805 0.06876338 0.10296736 -0.15053640 -Tc 1.80955410 4.14445278 17.05083002 0.06797557 -0.18610638 -0.09153127 -Tc 3.29771308 0.92268610 18.27139231 0.00047734 0.06610272 -0.06108673 -Tc 10.08601214 7.37914762 15.80486275 -0.02807708 -0.06301236 0.62205093 -Tc 2.23756554 13.84853745 12.77660058 -0.34352809 -0.12245907 1.41857812 -Tc 3.72165251 10.61384261 14.23709897 0.40824588 -0.16225172 1.04934697 -Tc 0.83751007 12.23260096 20.65827497 0.10095225 0.08403403 -0.24284482 -Tc 2.13056268 11.42251625 17.64492817 0.06342898 -0.08880858 -0.17171057 -Tc 3.61790799 8.19562815 18.86490659 -0.02550984 0.06897473 -0.03491863 -Tc 4.88473101 0.10108415 15.10349919 -0.02520373 -0.08195609 0.61915448 -Tc 6.79682952 6.57047398 12.28976783 -0.34194041 -0.13870446 1.41543663 -Tc 8.28091650 3.33577914 13.75026622 0.41158914 -0.16986542 1.05633331 -Tc 5.37377033 4.96661412 20.16442485 0.04324481 0.06123717 -0.13966838 -Tc 6.68982666 4.14445278 17.15809542 0.03957102 -0.14852415 -0.10995013 -Tc 8.17813954 0.92851001 18.37509671 -0.02024076 0.03918015 -0.05176516 -Tc 5.20573958 7.37914762 15.69759734 -0.04216091 -0.06937528 0.63613419 -Tc 7.11783810 13.84853745 12.88386599 -0.35279117 -0.12997485 1.41771314 -Tc 8.60192507 10.61384261 14.34436437 0.40304797 -0.18222128 1.05919258 -Tc 5.71110894 12.24037917 20.77227945 0.09573178 0.09212112 -0.22914093 -Tc 7.01083524 11.42251625 17.75219358 0.08224266 -0.17756801 -0.07968807 -Tc 8.50391161 8.20724961 18.98219520 -0.02937286 0.07094300 0.01809745 -H 1.87769361 8.78561272 23.91026806 -0.02597466 -0.20844283 -0.19837558 -H 2.60635509 5.86408217 23.13108819 0.04712713 0.11733785 0.07209902 -H 3.94177701 6.93994196 23.60200913 -0.21546217 0.06966281 -0.05995488 -H 2.66742581 6.60252570 24.79206652 -0.00659435 0.06192177 -0.12288505 -C 2.06402954 7.93178452 23.22343081 -0.03596855 0.03434931 0.07700832 -C 2.84869047 6.77028841 23.71662939 -0.00730051 -0.13179442 -0.13053131 -O 1.58947134 8.02529744 22.05259183 0.01932158 0.05454417 0.19580065 -103 -Lattice="9.14451998 0.0 -5.27959107 -0.0 17.64277499 -10.55918214 0.0 0.0 36.9571375" Properties=species:S:1:pos:R:3:forces:R:3 energy=-726.86951501 stress="0.008647529198798305 -0.0013153566233838282 -0.0009371356256904383 -0.0013153566233838282 0.011795935382307136 -0.002536394020011904 -0.0009371356256904383 -0.002536394020011904 0.007355598388469507" free_energy=-726.94608907 dataset=OC2020-S2EF pbc="T T T" -Y 3.04817330 16.90163236 2.41981267 0.13360069 -0.25726662 0.24626443 -Y 1.52408669 0.74114263 15.61879034 -0.09149695 -0.02611222 -0.15566774 -Y 1.52408669 8.08024486 10.33919932 0.32705771 -0.05878582 0.55401841 -Y 3.04817330 9.56253013 7.69940368 -0.19398237 0.73425401 -0.33171318 -Y 3.04817330 13.23208124 7.69940384 -0.30334752 -0.07309242 -0.41472091 -Y 1.52408669 4.41069375 10.33919916 1.13745787 0.25009859 1.94288252 -Y 3.04817330 16.90163236 7.69940363 -0.16701221 0.09700095 -0.18194123 -Y 1.51129461 0.78345336 20.91585290 -0.02144139 -0.01140051 -0.03151777 -Y 1.59684296 8.08900468 15.74746137 -0.01326978 -0.00433039 -0.02918871 -Y 3.05724411 9.48737614 12.98931783 0.00467006 0.00179142 -0.00557594 -Y 3.03642478 13.28695257 12.85039796 -0.12112971 -0.06573074 -0.20038004 -Y 1.52408669 4.41069375 15.61879013 0.10886741 0.05846212 0.17789891 -Y 7.62043329 16.90163236 -0.21998287 0.16615854 -0.24888906 0.28379361 -Y 6.09634668 0.74114263 12.97899481 -0.08031551 -0.03547200 -0.14865929 -Y 6.09634668 8.08024486 7.69940379 0.33714819 -0.03383803 0.55455793 -Y 7.62043329 9.56253013 5.05960815 -0.18532828 0.76118193 -0.30417083 -Y 7.62043329 13.23208124 5.05960831 -0.07593321 -0.03686108 -0.16396418 -Y 6.09634668 4.41069375 7.69940363 1.10933423 0.24950752 1.95108822 -Y 7.62043329 16.90163236 5.05960810 -0.09036781 -0.06171220 -0.09543677 -Y 6.13770323 0.75473445 18.26127662 -0.01601699 -0.01128163 -0.03133117 -Y 6.16920967 8.09184340 13.10242056 -0.02088922 -0.00105985 -0.03617192 -Y 7.62394469 9.48598465 10.35301934 -0.01087132 -0.00418876 -0.00635648 -Y 7.46106497 13.18130445 9.97165341 -0.01867289 -0.02487044 -0.03890632 -Y 6.09634668 4.41069375 12.97899460 0.09314836 0.07386335 0.17696107 -H 8.97291035 14.93552328 10.13244383 0.01978398 -0.01040501 -0.12669997 -H 4.44824814 13.71380398 15.44905186 -0.00234382 0.00865218 -0.06774975 -H 0.89514152 16.91981165 15.15617362 -0.00936941 -0.06749593 -0.10866222 -H 1.92802547 16.24868737 13.81718485 -0.05005003 0.00737989 0.00266857 -Rh 3.80870226 6.59603971 11.66171994 0.31131692 0.19431551 -0.26838489 -Rh 1.52711554 6.59603971 12.97899465 -0.37900844 0.15408747 0.14877137 -Rh 3.80870226 6.59603971 9.01667839 -0.31071672 0.34269974 -0.53816767 -Rh 0.76355773 11.04673528 6.37688270 0.04411740 0.52313247 0.49964634 -Rh 3.04514445 11.04673528 5.05960799 0.39073567 0.50466597 0.23065612 -Rh 0.76355773 11.04673528 9.02192462 0.08211897 -0.35677445 0.18484020 -Rh 0.76355773 15.41742721 6.37688286 0.11797731 -0.15111027 -0.07533507 -Rh 3.04514445 15.41742721 5.05960815 -0.08201925 0.00148987 -0.04665897 -Rh 0.76355773 15.41742721 3.74233344 0.29416206 0.38116024 0.32570867 -Rh 3.80870226 2.22534778 11.66172015 0.06337552 0.05128386 -0.01187574 -Rh 1.52711554 2.22534778 12.97899486 -0.05212684 0.02281638 0.03020872 -Rh 3.80870226 2.22534778 14.29626957 -0.20969694 0.12878491 -0.54801852 -Rh 3.04817330 4.41069375 12.97899491 -0.28895506 -0.15446040 -0.47767245 -Rh 1.52408669 13.23208124 5.05960809 0.19444574 0.10585797 0.35368535 -Rh 0.00000000 4.41069375 12.97899481 -0.06720755 -0.62268074 -0.11412292 -Rh 0.00000000 13.23208124 7.69940374 -0.23714439 -0.09369607 -0.41733293 -Rh 0.00000000 8.82138749 12.97899475 -0.05929406 0.17779498 -0.14219012 -Rh 0.00000000 0.00000000 18.25858582 0.02527519 -0.18235225 0.03604026 -Rh 3.76408944 6.54995608 16.87346705 -0.01908230 0.03135614 0.03301920 -Rh 1.48617379 6.55551197 18.19055164 0.02830503 0.02905203 -0.00323308 -Rh 3.80870226 6.59603971 14.29626936 -0.41337021 -0.50295464 -0.70060910 -Rh 0.76355773 11.04673528 11.65647403 -0.32998039 -0.11968065 0.38960741 -Rh 3.04514445 11.04673528 10.33919932 0.27245527 -0.34605091 -0.06997539 -Rh 0.78607108 10.94463477 14.36931123 0.00098070 -0.02740899 -0.00064879 -Rh 0.70714482 15.44986433 11.54492984 -0.02222551 0.00284446 0.11243455 -Rh 3.03983203 15.43808319 10.34034996 -0.03288437 0.03871732 -0.02824006 -Rh 0.76355773 15.41742721 9.02192441 -0.05449855 0.01441839 -0.45458659 -Rh 3.77685730 2.20300691 16.89121551 -0.01841896 -0.01268679 0.03369877 -Rh 1.50332415 2.20279538 18.19763189 0.03520827 -0.01544283 -0.00076465 -Rh 3.75543260 2.15076119 19.46807921 -0.01977918 -0.07779425 -0.00589694 -Rh 3.00124819 4.38961116 18.18676934 -0.03542574 0.02400504 -0.08112176 -Rh 1.52408669 13.23208124 10.33919906 -0.15076180 0.00725473 -0.36371289 -Rh 0.00000000 4.41069375 18.25858577 0.15943933 -0.44668357 0.29194615 -Rh 0.14511850 13.29944171 13.10254289 0.02584935 -0.03264310 -0.02583320 -Rh 9.03033090 8.84937952 12.77326667 -0.03733018 -0.06721906 -0.04995955 -Rh 9.05909434 17.60897355 7.52000096 -0.01293565 -0.01969017 -0.03429249 -Rh 8.38096225 6.59603971 9.02192440 0.32545173 0.14801835 -0.25709603 -Rh 6.09937553 6.59603971 10.33919911 -0.40787868 0.17331821 0.12514918 -Rh 8.38096225 6.59603971 6.37688286 -0.30990546 0.32812227 -0.55594366 -Rh 5.33581772 11.04673528 3.73708716 0.03161409 0.49454229 0.44318643 -Rh 7.61740444 11.04673528 2.41981245 0.38280531 0.52245432 0.27483952 -Rh 5.33581772 11.04673528 6.38212908 0.06320183 -0.30342049 0.11024736 -Rh 5.33581772 15.41742721 3.73708732 0.12397276 -0.03717897 -0.06511407 -Rh 7.61740444 15.41742721 2.41981261 -0.12560823 -0.07476364 0.07623430 -Rh 5.33581772 15.41742721 1.10253790 0.21529980 0.34455279 0.35496356 -Rh 8.38096225 2.22534778 9.02192462 0.06913783 0.02943878 -0.03814637 -Rh 6.09937553 2.22534778 10.33919932 -0.06476401 0.03012475 0.04486019 -Rh 8.38096225 2.22534778 11.65647403 -0.37592205 0.16601087 -0.49832397 -Rh 7.62043329 4.41069375 10.33919938 -0.26293364 -0.15611921 -0.48049776 -Rh 6.09634668 13.23208124 2.41981256 0.25905130 0.14678614 0.36394840 -Rh 4.57225999 4.41069375 10.33919927 -0.08200037 -0.66491686 -0.16970781 -Rh 4.57225999 13.23208124 5.05960820 -0.24014490 -0.15673167 -0.43796020 -Rh 4.57225999 8.82138749 10.33919922 -0.05221149 0.07584057 -0.08148072 -Rh 4.57225999 0.00000000 15.61879029 -0.05489751 -0.19726087 0.01972424 -Rh 8.33382070 6.55223323 14.22923101 -0.03070858 0.04919455 0.02502236 -Rh 6.05719808 6.55517711 15.54393630 0.03486194 0.03457117 -0.00780798 -Rh 8.38096225 6.59603971 11.65647382 -0.37777408 -0.51705443 -0.68264410 -Rh 5.33581772 11.04673528 9.01667850 -0.34296297 -0.41780891 0.16533170 -Rh 7.61740444 11.04673528 7.69940379 0.64951582 -0.22071985 -0.19095831 -Rh 5.37802096 10.99151904 11.68070598 -0.01753308 -0.01544516 0.00111447 -Rh 5.28785837 15.44286844 8.99415671 -0.01846326 0.03232515 0.03629519 -Rh 7.62599946 15.38986919 7.82419057 0.01902077 0.01296770 -0.00248589 -Rh 5.33581772 15.41742721 6.38212887 -0.22387964 -0.03324074 0.03768562 -Rh 8.34931472 2.18978154 14.26511417 -0.02193530 -0.00796071 0.04497680 -Rh 6.08898489 2.18750615 15.57569779 0.05098441 -0.00128372 0.00182952 -Rh 8.37034327 2.20988442 16.89374839 -0.00778289 -0.07205512 -0.03107689 -Rh 7.55700708 4.39294071 15.52112129 -0.03500737 0.00105826 -0.06529362 -Rh 6.09634668 13.23208124 7.69940353 -0.49934568 0.02546378 -0.60254748 -Rh 4.57225999 4.41069375 15.61879024 0.15212430 -0.45372442 0.25093620 -Rh 4.48144860 13.25409890 10.19753164 0.00644276 0.00828883 0.01891883 -Rh 4.45909573 8.84037712 15.43079012 -0.04512625 -0.06622103 -0.05489794 -Rh 4.43098996 0.01759902 20.65980213 -0.02056863 -0.00878764 -0.03469776 -C 0.13505487 15.04116768 14.31896658 0.04670635 0.14332347 0.04648374 -C 0.90950161 16.30451423 14.23641437 -0.08758451 -0.11752654 0.03040047 -O 4.05659749 13.62120041 14.57065087 0.09645829 0.04001011 0.16158391 -64 -Lattice="10.36890241 0.0 -0.0 -0.0 14.54309961 -0.0 0.0 0.0 34.49066632" Properties=species:S:1:pos:R:3:forces:R:3 energy=-191.53290638 stress="0.007109914501381296 -0.0001260118312668865 -6.235943572195708e-05 -0.0001260118312668865 0.003595563388712756 -7.945376829705392e-05 -6.235943572195708e-05 -7.945376829705392e-05 0.0025352519486720503" free_energy=-191.53290638 dataset=OC2020-S2EF pbc="T T T" -Sr 2.59222560 0.72236027 17.84697282 0.00072771 0.12026039 -0.17985039 -Sr 2.59222560 9.70260037 17.84697282 0.04423227 -0.13597271 -0.22305716 -Sr 0.00000000 12.48403012 12.09852832 0.00661433 -0.01434100 0.71342038 -Sr 0.00000000 7.99391007 12.09852832 0.00350691 -0.03565750 0.53596569 -Sr 0.00000000 2.43105056 12.09852832 0.00199136 0.06084119 0.55393809 -Sr 2.59222560 5.21248032 17.84697282 -0.00555529 -0.00048179 -0.23113820 -Sr 7.77667681 0.72236027 17.84697282 0.00399423 0.14970302 -0.20791762 -Sr 7.77667681 9.70260037 17.84697282 -0.10299825 -0.16217470 -0.25076334 -Sr 5.18445121 12.48403012 12.09852832 -0.00570192 -0.01118120 0.70819468 -Sr 5.18445121 7.99391007 12.09852832 -0.00350196 -0.04324682 0.54623690 -Sr 5.18445121 2.43105056 12.09852832 0.00000624 0.05401233 0.55157315 -Sr 7.77667681 5.21248032 17.84697282 0.01276530 -0.04070232 -0.42101407 -In 10.31387599 10.57063319 20.17945587 -0.04237578 -0.10076962 0.14786242 -In 0.00000000 10.35621686 15.24884473 -0.00523913 0.02708476 0.06326858 -In 0.00000000 7.49740938 16.37273862 -0.00214862 0.01915678 -0.03592648 -In 0.00000000 0.06874392 15.24884473 0.00165591 -0.03181191 0.06266889 -In 0.00000000 2.92755126 19.32120703 -0.03020452 -0.08319026 0.33373396 -In 2.59222560 12.48403012 20.03975280 0.07426586 -0.05658177 0.22644461 -In 2.59222560 12.48403012 15.65419284 -0.00080481 -0.01791616 0.01445013 -In 0.03450522 14.51715487 20.48797108 -0.01173652 -0.00417274 -0.08093503 -In 0.00000000 2.92755126 16.37273862 -0.00874005 -0.00424252 -0.02082390 -In 0.00000000 12.48403012 17.84697282 0.02800992 0.22801484 -0.46805223 -In 0.00000000 7.49740938 19.32120703 -0.01550189 0.05105514 0.40728261 -In 2.59222560 3.08466705 14.69665675 0.00041833 0.00434086 -0.16218743 -In 2.57653248 3.43265943 20.98916117 0.02184862 0.01138261 -0.08753090 -In 2.61619861 0.60270910 22.09376166 -0.02208845 -0.06298719 -0.06916664 -In 2.63414676 6.95089249 20.98110897 -0.04136052 -0.08003625 -0.09469068 -In 2.59222560 10.19910106 13.57276287 -0.01553455 0.06681259 -0.63982711 -In 0.00000000 5.21248032 14.29130830 -0.00045620 0.02416059 -0.09056207 -In 0.09925528 5.24044539 22.01820882 -0.02115975 -0.01376642 -0.22458933 -In 2.59222560 7.34029373 14.69665675 0.01536870 0.00586863 -0.15402292 -In 2.05515876 9.68161700 22.05204520 0.17611045 0.11238382 -0.12442685 -In 2.59222560 5.21248032 12.09852832 -0.00403715 -0.00992306 0.36663460 -In 2.59222560 0.22585957 13.57276287 0.02238741 -0.09474325 -0.62046969 -In 5.14916801 10.43641943 20.38509646 0.00760367 -0.02239860 0.03044768 -In 5.18445121 10.35621686 15.24884473 -0.00586905 0.04856316 0.07003868 -In 5.18445121 7.49740938 16.37273862 0.00711531 -0.03980014 -0.01632853 -In 5.18445121 0.06874392 15.24884473 -0.00733055 -0.02650348 0.09345027 -In 5.18445121 2.92755126 19.32120703 0.01642531 -0.00766337 0.34534053 -In 7.77667681 12.48403012 20.03975280 -0.12472840 -0.01459470 0.20991659 -In 7.77667681 12.48403012 15.65419284 0.00664070 -0.02154220 0.02966747 -In 5.17141501 14.52814814 20.47916631 0.02332417 0.01623373 -0.06859033 -In 5.18445121 2.92755126 16.37273862 0.00724567 -0.00666521 -0.02569619 -In 5.18445121 12.48403012 17.84697282 -0.01905743 -0.00561521 -0.24996454 -In 5.18445121 7.49740938 19.32120703 0.01849911 0.08714581 0.22733393 -In 7.77667681 3.08466705 14.69665675 0.00658696 0.00714494 -0.15641611 -In 7.77342139 3.57353727 21.00359413 -0.00328426 -0.01643658 -0.11387837 -In 7.79026453 0.77783012 21.92172394 -0.01116247 -0.19637140 0.03482174 -In 7.70977302 6.65377929 20.93603726 0.01567998 -0.01579538 -0.02078902 -In 7.77667681 10.19910106 13.57276287 0.00621128 0.07640599 -0.62248777 -In 5.18445121 5.21248032 14.29130830 -0.00266875 -0.01615892 -0.09432552 -In 5.03900309 5.18615702 22.06537515 0.02998689 -0.04254986 -0.22780988 -In 7.77667681 7.34029373 14.69665675 -0.01195560 0.00551975 -0.15908692 -In 8.17103779 9.32226617 21.97418252 -0.10068151 0.34793009 -0.02587244 -In 7.77667681 5.21248032 12.09852832 0.00623800 -0.01768764 0.36091678 -In 7.77667681 0.22585957 13.57276287 -0.01838826 -0.10177883 -0.59325901 -H 6.74815914 12.73318687 24.43693888 -0.03027538 -0.35793011 -0.26352593 -H 4.87084292 11.66823771 25.15674357 0.01353743 -0.11478989 0.08524621 -H 4.67077609 11.86352696 23.41406506 0.23647424 -0.34050851 0.06283171 -H 4.29024390 9.38958414 23.91171260 0.09601011 0.25414895 0.22951245 -C 5.32793307 11.38880980 24.18519634 0.22128311 -0.12602011 -0.00335236 -C 5.29338181 9.86425390 24.09028527 0.46020252 -0.13680061 -0.22115420 -O 6.68820262 11.81540472 24.09280860 -0.27058403 0.39976756 0.24956565 -O 6.30252321 9.15276882 24.15290445 -0.64783697 0.45357238 -0.01127527 -71 -Lattice="11.78052091 0.0 0.0 5.89026046 10.20223038 4.4228099 0.0 0.0 30.9596693" Properties=species:S:1:pos:R:3:forces:R:3 energy=-246.23682107 stress="0.011012364311738682 0.0002658626798506833 -6.781938931660636e-05 0.0002658626798506833 0.009745735455934573 0.002147874476087225 -6.781938931660636e-05 0.002147874476087225 0.004000417511272675" free_energy=-246.23682107 dataset=OC2020-S2EF pbc="T T T" -Hf 5.89026040 3.40074343 13.26842966 0.01342625 -0.32165505 1.09374023 -Hf 8.83539063 8.50185862 17.69123951 -0.01424114 0.05262483 -0.13951514 -Hf 2.94513029 1.70037176 15.47983478 0.01193609 -0.31800038 0.44989331 -Hf 5.89026052 6.80148695 15.47983452 0.00129299 -0.21791753 0.27394064 -Hf 5.89026040 3.40074343 17.69123947 -0.00662644 0.07840791 0.26895180 -Hf 8.82647678 8.68753288 22.05363126 -0.01056134 -0.04130244 -0.05598640 -Hf 2.95274345 1.69344200 19.67785590 -0.00961176 0.06080114 -0.09061362 -Hf 5.89924275 6.82800898 19.92674351 -0.00276785 -0.01681826 0.01554484 -Hf 11.78052085 3.40074343 13.26842966 -0.00510997 -0.29995975 1.09717276 -Hf 14.72565108 8.50185862 17.69123951 0.02989618 0.14280558 -0.26990627 -Hf 8.83539074 1.70037176 15.47983478 0.01632228 -0.24681662 0.34462267 -Hf 11.78052097 6.80148695 15.47983452 -0.04436660 -0.23768168 0.29057038 -Hf 11.78052085 3.40074343 17.69123947 -0.00651290 0.08294474 0.28276820 -Hf 14.73484289 8.63387313 22.09671527 -0.00037385 -0.01973423 -0.07360197 -Hf 8.83542308 1.72199937 19.70006314 -0.00730052 0.08629653 -0.09937628 -Hf 11.80545562 6.79004862 19.97986190 0.01634757 0.00112793 0.01775852 -Zn 4.35669522 4.28614776 15.47983456 0.08973618 0.35770191 -0.25421658 -Zn 7.30182545 9.38726295 15.47983461 -0.30744393 -0.30412940 -0.03259872 -Zn 5.89026046 1.62993485 15.47983461 0.00818931 0.01874962 0.01356268 -Zn 8.83539069 6.73105004 15.47983465 0.00655688 -0.09407255 -0.08063917 -Zn 7.42382570 4.28614776 15.47983456 -0.08522378 0.34820625 -0.26032342 -Zn 10.36895593 9.38726295 15.47983461 0.30424976 -0.33559823 -0.00321647 -Zn 4.47869547 0.81496743 13.26842957 0.07362913 0.17536329 -0.29821010 -Zn 7.42382570 5.91608262 17.69123973 -0.08098414 -0.10368593 0.08461050 -Zn 2.94513023 3.47118034 13.26842983 -0.00797363 -0.01900944 0.00556861 -Zn 5.89026046 8.57229553 17.69123969 -0.06624251 0.05542944 0.28200067 -Zn 1.41156499 0.81496743 13.26842957 -0.06466362 0.17455627 -0.28457230 -Zn 4.35669522 5.91608262 17.69123973 0.06767746 -0.09621024 0.17038167 -Zn 4.37980689 4.25854451 20.08017282 0.00164227 0.03663732 -0.05399287 -Zn 7.30182545 9.38726295 19.90264442 -0.13967693 0.14448995 -0.25226068 -Zn 5.88594007 1.70242292 19.94616031 0.00766806 0.07258066 -0.10615576 -Zn 8.83539069 6.73105004 19.90264446 -0.14738235 -0.21427627 0.11573699 -Zn 7.42086590 4.26235382 20.03892742 -0.00912043 0.02418414 -0.04622670 -Zn 10.36895593 9.38726295 19.90264442 0.18042118 0.03172110 -0.16221219 -Zn 4.55773028 0.74082027 17.69193787 0.04164923 -0.03940702 -0.03722757 -Zn 7.36813134 6.01454730 22.22286212 -0.08814903 -0.01719780 0.05930194 -Zn 2.94513023 3.47118034 17.69123964 0.02350796 0.39633487 -0.26697757 -Zn 5.90603835 8.57324638 22.20237231 -0.01722234 -0.00184803 -0.06758716 -Zn 1.33020918 0.75359020 17.69884533 -0.03284615 -0.03406601 -0.02020134 -Zn 4.34340119 6.15753809 22.23331176 -0.01306392 0.06099543 -0.09558529 -Zn 10.24695567 4.28614776 15.47983456 0.09397396 0.33142836 -0.26853282 -Zn 13.19208590 9.38726295 15.47983461 -0.30310582 -0.33887412 -0.01723833 -Zn 11.78052091 1.62993485 15.47983461 -0.04475960 0.02732407 -0.00669434 -Zn 14.72565114 6.73105004 15.47983465 -0.01655694 -0.10642847 -0.10839095 -Zn 13.31408615 4.28614776 15.47983456 -0.08863465 0.37334420 -0.28307484 -Zn 16.25921638 9.38726295 15.47983461 0.30273730 -0.36931145 0.03796024 -Zn 10.36895592 0.81496743 13.26842957 0.09678894 0.13074654 -0.27090816 -Zn 13.31408615 5.91608262 17.69123973 -0.09311818 -0.06405078 0.16321797 -Zn 8.83539068 3.47118034 13.26842983 0.00922431 -0.00237317 0.02206695 -Zn 11.78052091 8.57229553 17.69123969 0.01826513 -0.01838806 0.41723184 -Zn 7.30182544 0.81496743 13.26842957 -0.10210706 0.17041568 -0.30189338 -Zn 10.24695567 5.91608262 17.69123973 0.13775450 -0.07894775 0.18639015 -Zn 10.26035325 4.24627041 20.07296638 -0.00374449 0.01493340 -0.05926729 -Zn 13.19208590 9.38726295 19.90264442 -0.10453288 0.05961039 -0.07622278 -Zn 11.78365547 1.71497452 19.95355485 0.02626236 0.06619492 -0.12404551 -Zn 14.72565114 6.73105004 19.90264446 0.06177793 -0.16958796 -0.19442988 -Zn 13.32893609 4.24130141 20.07878004 -0.01004543 0.00636035 -0.05843959 -Zn 16.25921638 9.38726295 19.90264442 0.10423733 0.06763372 -0.07764674 -Zn 10.42113668 0.74574754 17.70976644 0.03040644 -0.02485735 -0.03476208 -Zn 13.42597996 6.12869455 22.22318786 0.03766051 0.07570928 -0.13890781 -Zn 8.83539068 3.47118034 17.69123964 0.04038418 0.36085354 -0.28460416 -Zn 11.78357572 8.57999209 22.24935940 -0.00840427 0.02719076 -0.12159403 -Zn 7.25589042 0.73312340 17.71185188 -0.04404301 -0.01833093 -0.02055669 -Zn 10.21820231 6.16646361 22.17347787 -0.01409121 0.05652005 -0.12363469 -H 6.95829921 7.56694326 24.49707947 0.00354500 -0.06354396 -0.06305084 -H 6.64630130 3.35972587 24.80228046 0.06808393 -0.03188729 -0.08582225 -H 6.43534422 5.20493880 26.04481609 -0.01640260 0.07609034 -0.06100101 -C 6.72726417 5.73486193 25.12604549 0.03648486 0.10989766 -0.28149481 -C 6.99371641 5.08227534 23.95570869 0.03907009 0.13017665 0.24219151 -O 6.75421076 7.10410112 25.34239467 0.02393108 -0.41823796 0.03750719 -O 6.92111406 3.68405732 23.91757399 -0.00772536 0.19781732 0.14072432 -49 -Lattice="8.45045896 0.0 0.0 0.0 10.30946328 -0.91123642 0.0 0.0 39.18316625" Properties=species:S:1:pos:R:3:forces:R:3 energy=-250.45746011 stress="0.0056158829951639755 -0.0 -0.0 -0.0 0.004476761561043496 -0.00010361977440234035 -0.0 -0.00010361977440234035 0.005451049894635936" free_energy=-250.45746011 dataset=OC2020-S2EF pbc="T T T" -Al 2.11261474 4.02713409 18.62339443 -0.00000000 0.09875160 0.06205263 -Al 2.11261474 7.24884137 15.88968515 -0.00000000 -0.38229012 -0.32976965 -Al 2.11261474 8.05853043 22.76003468 -0.00000000 0.07783624 -0.05203758 -Al 2.11261474 0.80542682 21.35710370 -0.00000000 -0.15912849 -0.07070830 -Al 2.11261474 5.96015846 20.90148549 -0.00000000 0.02103907 -0.22252282 -Al 2.11261474 9.18186573 18.16777622 -0.00000000 0.00686655 -0.02494367 -Al 2.11261474 2.09410973 16.34530336 -0.00000000 -0.26143369 0.10199220 -Al 2.11261415 3.04916119 23.56866522 -0.00000000 -0.13048491 -0.00735851 -Al 8.43256638 4.43702774 22.17461818 -0.05162866 0.13345858 -0.08852161 -Al 4.22522948 7.57101210 19.53463085 -0.03065977 0.08454067 -0.03829258 -Al 4.22522948 0.48325609 17.71215800 0.01414529 -0.04927570 0.03184011 -Al 4.22522948 3.70496337 14.97844873 0.00890922 0.55009815 0.40807619 -Al 4.22522948 5.63798773 17.25653979 -0.05169674 0.23276329 -0.15429236 -Al 4.22522948 8.85969501 14.52283052 0.00762825 -0.04640976 0.87728284 -Al 4.18958654 9.58556339 21.82654157 0.02475431 0.05131402 0.02193346 -Al 4.22522948 2.41628046 19.99024906 -0.01584650 -0.09688514 -0.00799716 -Al 6.33784422 4.02713409 18.62339443 -0.00000000 0.05660893 -0.01571395 -Al 6.33784422 7.24884137 15.88968515 -0.00000000 -0.37682828 -0.32830993 -Al 6.33784414 7.96759962 22.84633558 -0.00000000 0.07046680 -0.08464709 -Al 6.33784422 0.80542682 21.35710370 -0.00000000 -0.31322536 -0.37269146 -Al 6.33784422 5.96015846 20.90148549 -0.00000000 -0.03337324 -0.17966140 -Al 6.33784422 9.18186573 18.16777622 -0.00000000 0.04299602 -0.03094112 -Al 6.33784422 2.09410973 16.34530336 -0.00000000 -0.26545193 0.08323858 -Al 6.33784490 2.66037081 23.49424044 -0.00000000 -0.15326995 0.01855089 -Al 4.24312189 4.43702784 22.17461739 0.05162866 0.13345858 -0.08852161 -Al 0.00000000 7.57101210 19.53463085 0.03065977 0.08454067 -0.03829258 -Al 0.00000000 0.48325609 17.71215800 -0.01414529 -0.04927570 0.03184011 -Al 0.00000000 3.70496337 14.97844873 -0.00890922 0.55009815 0.40807619 -Al 0.00000000 5.63798773 17.25653979 0.05169674 0.23276329 -0.15429236 -Al 0.00000000 8.85969501 14.52283052 -0.00762825 -0.04640976 0.87728284 -Al 0.03564311 9.58556308 21.82654121 -0.02475431 0.05131402 0.02193346 -Al 0.00000000 2.41628046 19.99024906 0.01584650 -0.09688514 -0.00799716 -Pt 0.00000000 6.28232919 14.75063962 0.00011180 0.01094392 0.81688242 -Pt 4.22470724 6.96731704 22.01538291 -0.04601911 -0.00443978 -0.12206871 -Pt 4.22522948 10.14837792 19.30682175 0.04499330 0.07346077 0.14018336 -Pt 4.22522948 3.06062191 17.48434889 0.02345703 -0.08730112 -0.17414217 -Pt 2.11261474 3.38279264 21.12929459 -0.00000000 0.06240602 0.24830673 -Pt 2.11261474 6.60449991 18.39558532 -0.00000000 -0.04531785 -0.40965725 -Pt 2.11261474 9.82620719 15.66187605 -0.00000000 -0.03094339 -0.36770317 -Pt 2.11261499 0.22100458 23.81789173 -0.00000000 -0.02784898 -0.17885870 -Pt 4.22522948 6.28232919 14.75063962 -0.00011180 0.01094392 0.81688242 -Pt 0.00052215 6.96731683 22.01538293 0.04601911 -0.00443978 -0.12206871 -Pt 0.00000000 10.14837792 19.30682175 -0.04499330 0.07346077 0.14018336 -Pt 0.00000000 3.06062191 17.48434889 -0.02345703 -0.08730112 -0.17414217 -Pt 6.33784422 3.38279264 21.12929459 -0.00000000 0.05958154 -0.17113689 -Pt 6.33784422 6.60449991 18.39558532 -0.00000000 0.00413437 -0.30239951 -Pt 6.33784422 9.82620719 15.66187605 -0.00000000 -0.02341361 -0.38596956 -Pt 6.33784456 0.18828575 23.76860190 -0.00000000 -0.02657068 -0.24707823 -O 2.11261525 2.00492318 24.90919948 -0.00000000 0.02435757 -0.15379983 -40 -Lattice="9.38531817 0.0 -0.04655389 -0.12371265 8.91474179 -0.07883947 0.0 0.0 39.87032669" Properties=species:S:1:pos:R:3:forces:R:3 energy=-158.07920969 stress="3.950451478214455e-05 -0.0004325923752737861 0.0001439932196019721 -0.0004325923752737861 0.004437896601218462 -0.0007887315690382593 0.0001439932196019721 -0.0007887315690382593 0.0022419581108395112" free_energy=-158.07920969 dataset=OC2020-S2EF pbc="T T T" -Sb 1.50751810 4.08592329 16.56874252 0.02104046 -0.01070382 -0.80864720 -Sb 1.53844626 1.85723784 14.37343406 0.01609966 -0.01900647 0.72539221 -Sb 1.53844626 1.85723784 18.80347031 0.07788212 0.05114728 0.25405514 -Sb 1.53844626 1.85723784 23.23350657 -0.25622265 -0.11295948 -1.17839030 -Sb 1.50751810 4.08592329 20.99877877 -0.12491886 0.28014994 -0.53793527 -Sb 1.35871432 3.60595698 25.32539274 0.14883897 -0.10498807 0.59025749 -Sb 1.44566177 8.54329419 16.52932278 -0.01032366 -0.06227680 -0.81879102 -Sb 1.47658993 6.31460874 14.33401432 0.01483493 -0.01086878 0.75786251 -Sb 1.47658993 6.31460874 18.76405058 0.03911149 0.00743668 0.52880837 -Sb 1.47658993 6.31460874 23.19408683 0.21571129 0.09849217 0.52744294 -Sb 1.44566177 8.54329419 20.95935903 -0.04526943 -0.36577534 -0.48455630 -Sb 1.30383296 0.06547548 25.31760255 0.15882642 0.31034470 0.46553016 -Sb 4.63595745 4.08592329 16.55322455 -0.00874409 -0.00092108 -0.80204415 -Sb 4.66688562 1.85723784 14.35791609 -0.03944266 -0.00297492 0.72914742 -Sb 4.66688562 1.85723784 18.78795235 -0.09423062 0.04277088 0.23347493 -Sb 4.66688562 1.85723784 23.21798860 0.28073024 -0.13747817 -1.02880080 -Sb 4.63595745 4.08592329 20.98326081 0.13934410 0.33652615 -0.52232346 -Sb 4.79382512 3.66180784 25.28065031 -0.13832566 -0.01385781 0.49830764 -Sb 4.57410113 8.54329419 16.51380482 0.01630870 -0.05522277 -0.79755452 -Sb 4.60502929 6.31460874 14.31849636 -0.03760290 -0.00355533 0.78778190 -Sb 4.60502929 6.31460874 18.74853261 -0.05034823 0.01557972 0.52047604 -Sb 4.60502929 6.31460874 23.17856887 0.07224695 0.05501333 0.30729688 -Sb 4.57410113 8.54329419 20.94384107 0.07986272 -0.38328521 -0.47391176 -Sb 4.96047600 0.04754339 25.29056104 -0.14939663 0.21953674 0.37732360 -Sb 7.76439681 4.08592329 16.53770659 -0.00195720 -0.02531645 -0.76497070 -Sb 7.79532498 1.85723784 14.34239813 0.00724929 -0.04938787 0.62438438 -Sb 7.79532498 1.85723784 18.77243438 0.00975141 0.02057506 0.47084349 -Sb 7.79532498 1.85723784 23.20247064 -0.01547687 0.17098873 0.17708121 -Sb 7.76439681 4.08592329 20.96774284 -0.00752995 -0.08449150 -0.39509386 -Sb 7.76335117 4.11736674 25.21938535 0.02394849 -0.01938625 -0.17385459 -Sb 7.70254049 8.54329419 16.49828685 -0.00180346 -0.04304547 -0.73958083 -Sb 7.73346865 6.31460874 14.30297839 0.00107042 0.00824741 0.76988217 -Sb 7.73346865 6.31460874 18.73301465 0.00948096 0.06764239 0.41692030 -Sb 7.73346865 6.31460874 23.16305090 -0.04465938 -0.07844335 0.04615990 -Sb 7.70254049 8.54329419 20.92832311 -0.02093014 -0.03044492 -0.53871149 -Sb 7.70302871 8.50756479 25.19698406 -0.01279660 -0.10229370 -0.08864902 -H 3.01668901 7.42325173 25.87900491 -0.04432815 0.28303623 0.07463391 -H 2.08179221 5.89504925 25.96763597 0.13507993 0.09632651 0.12099872 -H 3.91175800 5.87450149 25.90414153 -0.46872326 0.17009581 -0.11864152 -C 2.98198503 6.38456539 25.56395054 0.10561183 -0.51722617 0.26839546 -131 -Lattice="9.42336936 0.0 -0.0 0.0 22.12722541 7.3757418 0.0 0.0 44.25445082" Properties=species:S:1:pos:R:3:forces:R:3 energy=-734.55762815 stress="0.007171194386960312 6.229026107631491e-09 2.957851174756076e-08 6.229026107631491e-09 0.006608613122012172 0.0015716342488774381 2.957851174756076e-08 0.0015716342488774381 0.004219379612857225" free_energy=-734.62165051 dataset=OC2020-S2EF pbc="T T T" -Hf 0.00000000 3.68787098 26.51330918 0.16143750 -0.18385605 0.13776469 -Hf 0.00000000 11.06361271 19.13756745 0.00020731 -0.20453547 1.56568418 -Hf 0.00000000 18.43935443 26.51330918 -0.01272493 -0.01791995 0.15164376 -Hf 0.00000000 11.06361271 26.51330896 -0.01020482 0.00661570 -0.15604806 -Hf 0.00124756 18.48563950 33.98581740 -0.01768962 0.12349486 -0.08870248 -Hf 0.00000000 3.68787098 19.13756723 0.00695046 0.12277807 0.12679673 -Hf 1.57057356 3.68027603 29.09683593 -0.00012442 0.08184823 -0.06722476 -Hf 1.57056159 11.06361271 21.82993743 -0.00011476 -0.15436452 -0.98583519 -Hf 1.57056159 18.43935443 29.20567916 -0.00010295 0.01816742 -0.10957649 -Hf 1.57056951 11.01158496 31.36054926 -0.00015858 -0.01053570 0.03601552 -Hf 1.57056159 18.43935443 23.82093920 -0.00011193 -0.03459756 -0.04049806 -Hf 1.57056159 3.68787098 23.82093920 -0.00011304 0.00379273 -0.11060915 -Hf 1.57056159 8.37124250 26.51330903 -0.00014046 -0.13267059 -0.03034832 -Hf 1.57055971 15.95340005 33.82668540 -0.00011230 -0.13249588 -0.12311232 -Hf 1.57056159 0.99550077 19.13756730 -0.00015562 -0.17267778 0.20388805 -Hf 1.57056159 6.38024096 19.13756753 -0.00013305 -0.12538924 0.03674277 -Hf 1.57056159 13.75598291 26.51330933 -0.00013405 0.06593987 0.07378961 -Hf 1.57056366 21.20840344 33.88154993 -0.00010830 0.05304144 -0.08283694 -Hf 3.14112309 3.68787098 26.51330918 -0.16130403 -0.18390021 0.13768960 -Hf 3.14112309 11.06361271 19.13756745 -0.00010445 -0.20452902 1.56573690 -Hf 3.14112309 18.43935443 26.51330918 0.01282511 -0.01791479 0.15165976 -Hf 3.14112309 11.06361271 26.51330896 0.01031187 0.00661277 -0.15601408 -Hf 3.13988693 18.48563751 33.98583665 0.01780281 0.12370321 -0.08869234 -Hf 3.14112309 3.68787098 19.13756723 -0.00684442 0.12277960 0.12674315 -Hf 4.71982383 3.72114922 29.11443261 -0.00701840 0.00264962 -0.02994335 -Hf 4.71168468 11.06361271 21.82993743 0.03023290 -0.15309137 -0.96231131 -Hf 4.71168468 18.43935443 29.20567916 -0.01182390 -0.02462172 -0.14619588 -Hf 4.77970284 11.10472111 31.06858849 0.00173882 0.00226698 -0.03406560 -Hf 4.71168468 18.43935443 23.82093920 0.00111843 -0.04936538 -0.04165213 -Hf 4.71168468 3.68787098 23.82093920 0.01263917 0.02994011 -0.10543995 -Hf 4.71168468 8.37124250 26.51330903 0.01377157 -0.12587644 -0.23432429 -Hf 4.72098931 15.96152937 33.82914248 -0.00625933 -0.12365834 -0.10233953 -Hf 4.71168468 0.99550077 19.13756730 0.00384288 -0.17758068 0.19679204 -Hf 4.71168468 6.38024096 19.13756753 0.00135315 -0.12914602 0.03593318 -Hf 4.71168468 13.75598291 26.51330933 0.02963947 0.07074575 -0.04196945 -Hf 4.71340548 21.20730659 33.88106084 -0.02276759 0.03615020 -0.09446042 -Hf 6.28224627 3.68787098 26.51330918 -0.00008899 -0.11268195 0.14660288 -Hf 6.28224627 11.06361271 19.13756745 -0.00010449 -0.20947959 1.54827527 -Hf 6.28224627 18.43935443 26.51330918 -0.00010453 -0.00789648 0.15771364 -Hf 6.28224627 11.06361271 26.51330896 -0.00011090 -0.08671668 0.10559723 -Hf 6.28224203 18.50489483 33.99129145 -0.00008883 0.10084517 -0.10622572 -Hf 6.28224627 3.68787098 19.13756723 -0.00010732 0.13740643 0.12995826 -Hf 7.84468153 3.72115608 29.11443047 0.00689810 0.00270652 -0.02995878 -Hf 7.85280777 11.06361271 21.82993743 -0.03012212 -0.15309444 -0.96232455 -Hf 7.85280777 18.43935443 29.20567916 0.01192403 -0.02460818 -0.14610732 -Hf 7.78479281 11.10470318 31.06858030 -0.00160154 0.00245267 -0.03398369 -Hf 7.85280777 18.43935443 23.82093920 -0.00100907 -0.04936981 -0.04170167 -Hf 7.85280777 3.68787098 23.82093920 -0.01253126 0.02993717 -0.10539916 -Hf 7.85280777 8.37124250 26.51330903 -0.01363556 -0.12599283 -0.23432109 -Hf 7.84350992 15.96152074 33.82913872 0.00616578 -0.12359954 -0.10233403 -Hf 7.85280777 0.99550077 19.13756730 -0.00369137 -0.17774346 0.19680451 -Hf 7.85280777 6.38024096 19.13756753 -0.00122114 -0.12898685 0.03593701 -Hf 7.85280777 13.75598291 26.51330933 -0.02950757 0.07079987 -0.04202209 -Hf 7.85108593 21.20730903 33.88105900 0.02287734 0.03612169 -0.09437907 -In 7.87169286 5.85917865 31.29803233 -0.07252973 0.05859482 -0.11070418 -In 0.00000000 15.87518384 24.77396485 -0.00177995 0.06939663 -0.01959807 -In 0.00000000 1.12370016 24.77396477 -0.00326177 0.08471606 -0.05512422 -In 0.00691958 6.25257970 28.34471487 0.00059998 -0.00882296 -0.00678529 -In 0.00000000 13.62778352 20.87691142 0.00154894 0.43607247 -0.11099192 -In 0.00000000 21.00352525 28.25265314 0.00416524 -0.01941952 0.03267095 -In 0.00000000 12.80295689 29.07747984 0.01456924 -0.00637409 0.17762618 -In 0.00000000 20.17869862 21.70173811 -0.00401203 0.07617154 -0.14011701 -In 0.00000000 5.42721516 21.70173812 0.00109721 -0.00121597 -0.11237114 -In 0.00000000 1.94852679 16.57339679 0.00580797 0.38276358 -0.08393139 -In 0.00000000 9.32426852 23.94913852 -0.00850729 -0.08154174 0.06457963 -In 0.00000000 16.70001025 31.32488025 -0.01780218 0.05533629 0.00603014 -In 0.00000000 9.32426852 29.07747970 0.12513045 0.10071567 0.33786468 -In 0.00000000 16.70001025 21.70173797 0.00028377 -0.41016433 0.16052600 -In 0.00000000 1.94852679 21.70173797 0.00393070 -0.03511200 -0.09758801 -In 0.00000000 5.42721516 16.57339649 0.00480453 -0.08442413 0.26186042 -In 0.00000000 12.80295689 23.94913822 -0.00658653 0.07529822 0.01934656 -In 0.00000000 20.17869862 31.32488039 -0.00039603 -0.06571539 0.12906532 -In 0.00000000 6.25204157 24.77396514 -0.00902064 0.03507591 0.00365850 -In 9.39799769 13.54365669 32.47985577 0.01606462 0.04560614 -0.06695206 -In 0.00000000 21.00352525 24.77396477 0.00021253 -0.18180285 0.06451251 -In 0.00000000 8.49944189 20.87691142 -0.00068270 0.12645303 -0.33805875 -In 0.00000000 15.87518384 28.25265322 -0.00913412 0.03762527 -0.02743307 -In 9.42223290 1.03520874 28.43302433 0.01535425 0.06211513 -0.06932578 -In 4.69268500 5.85918618 31.29798704 0.07264268 0.05843484 -0.11058072 -In 3.14112309 15.87518384 24.77396485 0.00155874 0.06887640 -0.01985018 -In 3.14112309 1.12370016 24.77396477 0.00327175 0.08454090 -0.05478263 -In 3.13420162 6.25257660 28.34468153 -0.00060530 -0.00830767 -0.00671653 -In 3.14112309 13.62778352 20.87691142 -0.00165787 0.43663710 -0.11069555 -In 3.14112309 21.00352525 28.25265314 -0.00403071 -0.01903540 0.03262147 -In 3.14112309 12.80295689 29.07747984 -0.01467605 -0.00684277 0.17764861 -In 3.14112309 20.17869862 21.70173811 0.00411972 0.07595814 -0.13993369 -In 3.14112309 5.42721516 21.70173812 -0.00108600 -0.00174947 -0.11245678 -In 3.14112309 1.94852679 16.57339679 -0.00566891 0.38319547 -0.08389116 -In 3.14112309 9.32426852 23.94913852 0.00852441 -0.08136349 0.06426567 -In 3.14112309 16.70001025 31.32488025 0.01760262 0.05586640 0.00636964 -In 3.14112309 9.32426852 29.07747970 -0.12517700 0.10104432 0.33779620 -In 3.14112309 16.70001025 21.70173797 -0.00034299 -0.40962231 0.16076610 -In 3.14112309 1.94852679 21.70173797 -0.00376559 -0.03477495 -0.09771360 -In 3.14112309 5.42721516 16.57339649 -0.00467210 -0.08485764 0.26182882 -In 3.14112309 12.80295689 23.94913822 0.00638372 0.07475674 0.01905721 -In 3.14112309 20.17869862 31.32488039 0.00041422 -0.06592285 0.12941383 -In 3.14112309 6.25204157 24.77396514 0.00905936 0.03526174 0.00338406 -In 3.16649400 13.54364253 32.47995505 -0.01595955 0.04597862 -0.06711685 -In 3.14112309 21.00352525 24.77396477 -0.00016371 -0.18129169 0.06454788 -In 3.14112309 8.49944189 20.87691142 0.00060044 0.12587400 -0.33829495 -In 3.14112309 15.87518384 28.25265322 0.00904780 0.03732368 -0.02732632 -In 3.14226539 1.03519923 28.43302780 -0.01547894 0.06243314 -0.06947137 -In 6.28220933 8.52702459 32.05868653 -0.00017785 -0.02169749 -0.13504740 -In 6.28224627 15.87518384 24.77396485 0.00021916 0.06478780 -0.02015336 -In 6.28224627 1.12370016 24.77396477 -0.00001352 0.08909093 -0.07358834 -In 6.28224467 6.28017456 28.33739386 0.00012006 -0.00350746 -0.02941304 -In 6.28224627 13.62778352 20.87691142 0.00010594 0.43048803 -0.11583471 -In 6.28224627 21.00352525 28.25265314 -0.00013719 -0.01579231 0.04723561 -In 6.28224627 12.80295689 29.07747984 0.00012387 0.23506471 0.08803463 -In 6.28224627 20.17869862 21.70173811 -0.00011007 0.08070375 -0.14184668 -In 6.28224627 5.42721516 21.70173812 -0.00001439 -0.00682226 -0.10246316 -In 6.28224627 1.94852679 16.57339679 -0.00014246 0.38024939 -0.08216397 -In 6.28224627 9.32426852 23.94913852 -0.00001919 -0.05389758 0.03655148 -In 6.28224627 16.70001025 31.32488025 0.00019983 0.04408930 0.03758248 -In 6.28224627 9.32426852 29.07747970 0.00006011 -0.14306899 -0.30582488 -In 6.28224627 16.70001025 21.70173797 0.00005675 -0.40825732 0.16315317 -In 6.28224627 1.94852679 21.70173797 -0.00016796 -0.03348299 -0.09966601 -In 6.28224627 5.42721516 16.57339649 -0.00013439 -0.08582836 0.25544545 -In 6.28224627 12.80295689 23.94913822 0.00020145 0.05132639 -0.01000988 -In 6.28224627 20.17869862 31.32488039 -0.00002134 -0.06675843 0.12850963 -In 6.28224627 6.25204157 24.77396514 -0.00004144 0.02719581 -0.04809004 -In 6.28225004 13.38920313 32.69921601 0.00012308 0.08206094 -0.08761078 -In 6.28224627 21.00352525 24.77396477 -0.00005131 -0.18319472 0.06455944 -In 6.28224627 8.49944189 20.87691142 0.00008003 0.14125302 -0.34429159 -In 6.28224627 15.87518384 28.25265322 0.00008630 0.05210621 -0.04239636 -In 6.28225975 1.05428794 28.42465220 0.00008631 0.06224479 -0.07275581 -H 1.57055443 8.21591403 32.84342740 0.00007033 0.12158558 -0.06465588 -H 1.57055575 9.97932954 34.79779364 0.00006140 0.00695083 -0.16821296 -H 1.57055462 11.28952924 33.53680931 0.00006622 -0.07748369 -0.01667611 -C 1.57055547 9.29879875 32.68187756 -0.00003597 0.04708038 0.08481676 -C 1.57055151 10.16712396 33.71297078 0.00004791 -0.01214685 -0.11962835 -98 -Lattice="14.49610973 0.0 -0.0 -7.24805486 11.53043576 -4.18466643 0.0 0.0 33.47733141" Properties=species:S:1:pos:R:3:forces:R:3 energy=-317.08730982 stress="0.006763885672347967 -0.0008925708635580661 0.0011374388605733424 -0.0008925708635580661 0.0014451317913026934 0.0006726411845042946 0.0011374388605733424 0.0006726411845042946 0.004312878954974201" free_energy=-317.08730982 dataset=OC2020-S2EF pbc="T T T" -Sr 6.04004570 1.40888815 16.58783396 0.13454370 -0.54262834 -0.29872524 -Sr 2.20268554 1.41906445 18.57098454 -0.06502660 0.29312176 -0.16894715 -Sr 1.24447993 4.43755197 16.73896328 0.12700057 0.00194163 0.00849109 -Sr -2.24867822 4.02125665 18.68752223 -0.04366424 -0.04410414 -0.05134687 -Sr 6.04004570 1.40888815 12.40316754 -0.61812635 0.32987878 0.55904856 -Sr 2.41601826 1.40888815 14.49550075 -0.17263208 -0.46818927 -0.97086232 -Sr 1.20800917 4.29149709 12.40316754 0.26891749 -0.27940681 0.18902598 -Sr -2.41601826 4.29149709 14.49550075 0.04732322 -0.05660024 -0.51010543 -Sr 2.41601827 7.17410603 14.49550075 0.00756103 -0.54753554 -0.41331282 -Sr -1.36296432 7.13196759 16.64470417 -0.10587863 0.10078161 -0.23167452 -Sr -2.32234164 10.11646868 14.58490556 0.08697070 0.04283656 -0.06553853 -Sr -6.06114920 9.78344952 16.44243576 -0.13255934 -0.08300673 -0.07637042 -Sr 2.41601827 7.17410603 10.31083432 -0.61768986 0.35307797 0.55125639 -Sr -1.20800917 7.17410603 12.40316754 -0.11369142 -0.52632567 -0.90422838 -Sr -2.41601826 10.05671497 10.31083432 0.26685401 -0.25955383 0.12693250 -Sr -6.04004569 10.05671497 12.40316754 0.07807199 -0.05316724 -0.66740843 -Sr 13.28810056 1.40888815 16.58783396 0.07598368 -0.24724923 -0.41845514 -Sr 9.50299142 1.48938777 18.55635240 -0.06878613 0.11474184 -0.16484538 -Sr 8.61273255 4.44989818 16.72271359 0.04581142 0.03399940 -0.14506222 -Sr 4.80523315 4.01492875 18.53940010 -0.15179707 -0.10578402 -0.07684420 -Sr 13.28810056 1.40888815 12.40316754 -0.60196412 0.34438390 0.58184568 -Sr 9.66407313 1.40888815 14.49550075 -0.11252200 -0.47020717 -0.96059682 -Sr 8.45606404 4.29149709 12.40316754 0.28861121 -0.26783769 0.15650572 -Sr 4.83203660 4.29149709 14.49550075 0.09349957 -0.04340167 -0.58671732 -Sr 9.66407313 7.17410603 14.49550075 0.19161176 -0.59431618 -0.28715686 -Sr 5.81687381 7.23007695 16.50330726 -0.11910969 0.11936488 -0.21374413 -Sr 4.91904059 10.19946372 14.58052844 0.06123762 0.06815473 -0.10349036 -Sr 1.18831229 9.78699594 16.41004757 -0.15057734 -0.03666128 -0.09464576 -Sr 9.66407313 7.17410603 10.31083432 -0.62260377 0.34378720 0.55422520 -Sr 6.04004570 7.17410603 12.40316754 -0.12569882 -0.50015832 -1.00396794 -Sr 4.83203661 10.05671497 10.31083432 0.27612682 -0.24955685 0.12125498 -Sr 1.20800917 10.05671497 12.40316754 0.06520230 -0.00903307 -0.60466564 -H -1.19107053 4.47992735 16.61260154 -0.00593694 0.05664597 0.07387268 -H 2.51429964 3.76836548 18.96411901 0.11560347 -0.01572573 -0.06435688 -H 1.20800917 1.40888815 16.58783396 -0.10956420 -0.19166437 -0.22794393 -H 4.67271029 1.45496331 18.94308592 -0.09088593 0.07123330 -0.08164127 -H -0.00000007 5.73280156 14.49550075 0.08222733 0.07325660 0.09001061 -H 3.71390795 5.65858464 16.84698655 0.08232606 0.02731936 -0.06752494 -H -0.04770546 2.87422804 18.21681497 -0.04492220 -0.06956966 -0.02565558 -H 3.62402736 2.85019262 16.58783396 0.28776026 0.06870401 0.10383925 -H -1.20800917 4.29149709 12.40316754 0.19904383 -0.26938251 0.03578822 -H 2.41601827 4.29149709 14.49550075 -0.05934131 0.18347620 0.31539460 -H 1.20800917 1.40888815 12.40316754 -0.39706115 0.60470027 -0.27191506 -H 4.83203660 1.40888815 14.49550075 0.14326317 0.12040125 0.07328629 -H -0.00000007 5.73280156 10.31083432 0.90901475 -0.16031571 0.45426209 -H 3.62402736 5.73280156 12.40316754 -0.39660531 0.18572765 0.25123728 -H -0.00000007 2.85019262 14.49550075 -0.09536160 0.04119259 0.12514925 -H 3.62402736 2.85019262 12.40316754 0.07316098 0.06913356 0.59291919 -H -4.74061275 10.60590743 14.69034564 0.03553710 -0.09159847 0.06584805 -H -1.12932863 9.57319906 16.88391468 0.02939641 0.00429228 -0.07259475 -H -2.41601826 7.17410603 14.49550075 -0.01854376 -0.01313776 0.09143517 -H 1.10980665 7.36621750 16.62256180 -0.07275756 -0.06621935 0.01070682 -H -3.62402750 11.49801944 12.40316753 0.05056716 0.08377793 0.09596794 -H 0.08329936 11.45099486 14.66364090 0.04931927 -0.04237078 -0.04294207 -H -3.81484320 8.73413697 16.16003020 -0.05053442 0.03434142 -0.03489499 -H -0.00000007 8.61541050 14.49550075 0.26768864 0.15059377 0.00515431 -H -4.83203660 10.05671497 10.31083432 0.20018750 -0.29532755 0.09002051 -H -1.20800916 10.05671497 12.40316754 -0.05998962 0.15276165 0.23939626 -H -2.41601826 7.17410603 10.31083432 -0.40252476 0.60335336 -0.26339947 -H 1.20800917 7.17410603 12.40316754 0.14376158 0.10611306 0.05092937 -H -3.62402750 11.49801944 8.21850111 0.94058926 -0.15152346 0.45248474 -H -0.00000007 11.49801944 10.31083432 -0.42049654 0.19048621 0.26339106 -H -3.62402750 8.61541050 12.40316754 -0.14527376 0.10218472 0.25652428 -H -0.00000007 8.61541050 10.31083432 0.05821987 0.07072442 0.58986742 -H 6.15302504 4.87742633 16.81430962 0.04326840 -0.05643946 0.05782497 -H 9.85022420 3.84729074 19.04347741 0.03042503 0.01573317 -0.04797862 -H 8.45606403 1.40888815 16.58783396 -0.13077349 -0.11418361 -0.17004387 -H 11.93157389 1.39720413 19.01311246 -0.04948945 0.03874502 -0.11855622 -H 7.24805480 5.73280156 14.49550075 0.05537452 0.11727540 0.09815677 -H -3.56930824 5.70985311 16.64588805 0.05854493 -0.04198908 -0.00999432 -H 7.14394794 2.98233971 18.25450693 -0.04872589 0.01630744 -0.04176007 -H 10.87208223 2.85019262 16.58783396 0.08668629 0.01337243 0.16682156 -H 6.04004570 4.29149709 12.40316754 0.18599675 -0.27457591 0.08328317 -H 9.66407313 4.29149709 14.49550075 -0.10357052 0.14048886 0.24016263 -H 8.45606403 1.40888815 12.40316754 -0.40480531 0.61376153 -0.26706702 -H 12.08009147 1.40888815 14.49550075 0.12931681 0.09161549 0.04679229 -H 7.24805480 5.73280156 10.31083432 0.91905361 -0.15412499 0.45854359 -H 10.87208223 5.73280156 12.40316754 -0.43667910 0.21223087 0.22366918 -H 7.24805479 2.85019262 14.49550075 -0.16877350 0.08889153 0.22383278 -H 10.87208223 2.85019262 12.40316754 0.05322640 0.05465136 0.56479065 -H 2.51150588 10.66456288 14.67796618 0.03410761 -0.08837075 0.09501991 -H 6.11613911 9.60865930 16.93490969 0.04747006 0.00347980 -0.04501331 -H 4.83203660 7.17410603 14.49550075 -0.10709278 -0.13238077 -0.12618408 -H 8.24200006 7.27055432 16.88616741 -0.03571922 0.02120474 -0.07981775 -H 3.62402737 11.49801944 12.40316753 0.07519751 0.09693906 0.11197950 -H 7.33714267 11.38703876 14.69251376 0.06332482 0.00297042 -0.04422141 -H 3.50428653 8.76024742 16.11505508 -0.01747461 0.00467137 -0.02542807 -H 7.24805480 8.61541050 14.49550075 0.21471941 0.07167578 0.15498101 -H 2.41601827 10.05671497 10.31083432 0.20077908 -0.29252929 0.08417169 -H 6.04004570 10.05671497 12.40316754 -0.05364587 0.14529996 0.26735570 -H 4.83203660 7.17410603 10.31083432 -0.41049048 0.60463439 -0.25516927 -H 8.45606404 7.17410603 12.40316754 0.12644878 0.11685614 0.06282283 -H 3.62402737 11.49801944 8.21850111 0.93081249 -0.16002040 0.45032982 -H 7.24805480 11.49801944 10.31083432 -0.41634295 0.17531477 0.26243455 -H 3.62402736 8.61541050 12.40316754 -0.14166593 0.10718910 0.25433968 -H 7.24805480 8.61541050 10.31083432 0.05646306 0.06373089 0.59713036 -C -0.44087787 6.05692868 19.17744477 -0.46760021 0.58946980 -1.24923085 -N -0.17703352 5.61095114 20.22543811 0.09076646 -0.48682625 0.97153153 -57 -Lattice="10.10764101 0.0 -0.0 -0.0 10.10764101 -0.0 0.0 0.0 30.32292303" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.93331576 stress="0.014731188018593763 -0.0 -0.0 -0.0 0.014728206973971095 7.634613962780403e-08 -0.0 7.634613962780403e-08 0.00833540885981202" free_energy=-279.93331576 dataset=OC2020-S2EF pbc="T T T" -Zr 1.68460778 0.27800642 19.16076305 -0.00000000 -0.00006260 2.86025447 -Zr 1.68460687 0.27800683 15.72575807 -0.00000000 -0.00008267 -0.03654344 -Zr 1.68460687 0.27800683 12.35654444 -0.00000000 -0.00005931 -0.30642583 -Zr 1.68460505 3.64750297 19.09165560 -0.00000000 0.01948961 -0.26759913 -Zr 1.68460687 3.64722046 15.72575807 -0.00000000 -0.01045318 0.12066352 -Zr 1.68460687 3.64722046 12.35654444 -0.00000000 0.00120491 -0.27474974 -Zr 1.68460626 7.01615098 19.09166014 -0.00000000 -0.01954925 -0.26765509 -Zr 1.68460687 7.01643420 15.72575807 -0.00000000 0.01039707 0.12072170 -Zr 1.68460687 7.01643420 12.35654444 -0.00000000 -0.00112878 -0.27469399 -Zr 5.05410574 0.27801067 19.09165650 0.01975351 -0.00011352 -0.26699972 -Zr 5.05382051 0.27800683 15.72575807 -0.01049555 -0.00010076 0.12129283 -Zr 5.05382051 0.27800683 12.35654444 0.00180832 -0.00002934 -0.27442232 -Zr 5.05654886 3.64994083 19.08807719 0.07432345 0.07422576 -0.40395393 -Zr 5.05382051 3.64722046 15.72575807 0.01528968 0.01532185 0.05358703 -Zr 5.05382051 3.64722046 12.35654444 -0.01520489 -0.01578219 -0.28648372 -Zr 5.05654573 7.01370847 19.08808022 0.07434147 -0.07417461 -0.40399666 -Zr 5.05382051 7.01643420 15.72575807 0.01528389 -0.01534489 0.05359648 -Zr 5.05382051 7.01643420 12.35654444 -0.01524187 0.01581357 -0.28649864 -Zr 8.42274759 0.27801168 19.09165802 -0.01975351 -0.00011352 -0.26699972 -Zr 8.42303414 0.27800683 15.72575807 0.01049555 -0.00010076 0.12129283 -Zr 8.42303414 0.27800683 12.35654444 -0.00180832 -0.00002934 -0.27442232 -Zr 8.42030791 3.64994194 19.08807294 -0.07432345 0.07422576 -0.40395393 -Zr 8.42303414 3.64722046 15.72575807 -0.01528968 0.01532185 0.05358703 -Zr 8.42303414 3.64722046 12.35654444 0.01520489 -0.01578219 -0.28648372 -Zr 8.42030973 7.01370594 19.08807992 -0.07434147 -0.07417461 -0.40399666 -Zr 8.42303414 7.01643420 15.72575807 -0.01528389 -0.01534489 0.05359648 -Zr 8.42303414 7.01643420 12.35654444 0.01524187 0.01581357 -0.28649864 -Zn 10.10658203 1.96364831 17.41746334 0.00894972 -0.00862903 0.31924338 -Zn 0.00000000 1.96261369 14.04115141 -0.00136650 0.00152468 0.10133135 -Zn 0.00000000 1.96261369 10.67193747 0.00352344 -0.00309790 0.18923741 -Zn 0.00016627 5.33180196 17.41640931 0.01827458 -0.00014480 0.26590755 -Zn 0.00000000 5.33182733 14.04115141 0.00004745 -0.00034790 0.10937235 -Zn 0.00000000 5.33182733 10.67193747 -0.00602670 -0.00075709 0.19651204 -Zn 10.10658223 8.69996107 17.41746243 0.00865674 0.00898866 0.31866186 -Zn 0.00000000 8.70104097 14.04115141 -0.00166915 -0.00116534 0.10185050 -Zn 0.00000000 8.70104097 10.67193747 0.00325561 0.00388313 0.18910411 -Zn 3.37027211 1.96364720 17.41746273 -0.00894972 -0.00862903 0.31924338 -Zn 3.36921364 1.96261369 14.04115141 0.00136650 0.00152468 0.10133135 -Zn 3.36921364 1.96261369 10.67193747 -0.00352344 -0.00309790 0.18923741 -Zn 3.36904646 5.33180257 17.41640810 -0.01827458 -0.00014480 0.26590755 -Zn 3.36921364 5.33182733 14.04115141 -0.00004745 -0.00034790 0.10937235 -Zn 3.36921364 5.33182733 10.67193747 0.00602670 -0.00075709 0.19651204 -Zn 3.37027261 8.69996127 17.41746243 -0.00865674 0.00898866 0.31866186 -Zn 3.36921364 8.70104097 14.04115141 0.00166915 -0.00116534 0.10185050 -Zn 3.36921364 8.70104097 10.67193747 -0.00325561 0.00388313 0.18910411 -Zn 6.73842778 1.96242559 17.41640961 -0.00000000 -0.01835954 0.26658250 -Zn 6.73842737 1.96261369 14.04115141 -0.00000000 -0.00033032 0.10836678 -Zn 6.73842737 1.96261369 10.67193747 -0.00000000 0.00586733 0.19651756 -Zn 6.73842818 5.33180257 17.41638202 -0.00000000 0.00012419 0.24321341 -Zn 6.73842737 5.33182733 14.04115141 -0.00000000 -0.00006121 0.14351918 -Zn 6.73842737 5.33182733 10.67193747 -0.00000000 -0.00040469 0.18764349 -Zn 6.73842717 8.70118813 17.41640749 -0.00000000 0.01842271 0.26614379 -Zn 6.73842737 8.70104097 14.04115141 -0.00000000 0.00027578 0.10885039 -Zn 6.73842737 8.70104097 10.67193747 -0.00000000 -0.00540922 0.19649328 -C 1.68460687 0.27805494 23.16399838 -0.00000000 -0.00129523 -6.64066549 -C 1.68460697 0.27795457 21.69918894 -0.00000000 0.00089310 2.15874838 -O 1.68460687 0.27776748 24.33997016 -0.00000000 0.00038071 0.89593044 -118 -Lattice="9.30754786 -0.0 -2.09045088 -6.12669743 13.33448894 2.53700976 0.0 0.0 41.1476898" Properties=species:S:1:pos:R:3:forces:R:3 energy=-429.1351072 stress="0.004973583159652607 2.7221786558227627e-05 -0.00018492331379299577 2.7221786558227627e-05 0.004289929356582458 -3.3098473234193883e-06 -0.00018492331379299577 -3.3098473234193883e-06 0.005230051550631141" free_energy=-429.1351072 dataset=OC2020-S2EF pbc="T T T" -Sr -4.36077266 12.61129280 21.47996095 -0.01261454 0.08043162 -0.77519905 -Sr 7.32060739 2.65910391 28.10719227 -0.38341553 -0.01888477 0.01791438 -Sr -0.50221134 9.27767056 23.75207021 -0.04869080 0.01580078 -0.26920099 -Sr 3.35634998 5.94404833 26.02417907 -0.06252349 -0.10047245 -0.40202509 -Sr 4.99453442 3.05692852 19.00620517 -0.17089056 0.17379454 -0.88136541 -Sr 1.13597310 6.39055076 16.73409591 0.34038175 1.07025204 1.02229679 -Sr 2.72639831 13.05779523 23.81532378 -0.04815812 0.03645635 -0.27010563 -Sr -2.72258823 9.72417299 28.17788352 -0.09440880 0.12576064 -0.42753735 -Sr 2.77034744 7.39044061 22.28353393 -0.06688189 0.03409855 -0.20388188 -Sr -1.08821388 10.72406285 20.01142466 -0.73288010 -0.29967714 -0.79990550 -Sr 6.62890876 4.05681838 24.55564278 -0.12919792 0.08653039 -0.25926717 -Sr 1.03744736 0.79143352 28.78786591 0.19130096 -0.29628675 -0.25065168 -Sr -0.45826221 3.61031595 22.22027995 -0.11424925 -0.03943178 -0.24156879 -Sr 4.99072433 6.94393818 17.85772021 0.45801076 0.65265103 -0.87184631 -Sr 3.40029911 0.27669371 24.49238921 -0.02925060 -0.01751902 -0.27754075 -Sr 1.10550496 10.14213561 29.32542987 -0.04212787 -0.18170566 -0.87466653 -Sr 3.54947737 3.65479420 22.33742723 -0.06475235 0.02711911 -0.24740540 -Sr -0.30908396 6.98841644 20.06531837 -0.39657057 0.28673551 -0.55995897 -Sr 7.40803869 0.32117197 24.60953608 -0.30358404 -0.08329237 -0.29374724 -Sr -4.15537944 10.22368828 31.54390078 -0.11400539 0.02475201 0.00894403 -Sr 1.08347257 3.07159633 25.66960423 -0.01053885 0.18551567 -0.29093299 -Sr -2.77508875 6.40521856 23.39749538 -0.04711685 0.08277424 -0.20376942 -Sr -1.20180387 13.05460428 30.47785545 -0.18511653 0.08974658 -0.15512788 -Sr 2.67389778 9.73884080 19.03493524 -0.18114732 -0.30229028 -1.12559110 -Sr 0.98679484 3.01245027 18.88905789 -0.28134322 -0.22866581 -0.23465863 -Sr -2.87123611 6.44085898 30.29545812 -0.02481105 -0.19651783 -0.03702046 -Sr -1.28134126 13.01331697 23.69817651 -0.02881352 -0.00467780 -0.12342412 -Sr 2.57722006 9.67969474 25.97028577 -0.14359138 0.06327873 -0.22153220 -Sr 3.27646804 3.82152505 29.29729652 -0.14293306 0.18822000 -0.23800781 -Sr -0.40576168 6.92927038 27.00066849 0.25521740 -0.11162462 0.28191291 -Sr 7.31136096 0.26202591 17.82898974 -0.01629756 0.30256561 -0.43519992 -Sr -4.26432300 10.26289261 24.72855964 -0.01899677 -0.02849732 -0.32984938 -H 4.84189941 5.82585955 23.32797026 0.07561168 0.08693181 0.11214713 -H 0.98333808 9.15948179 21.05586099 0.07904171 0.08930239 0.14008060 -H -0.60708713 2.49223732 27.69052999 -0.16897132 -0.20978990 -0.14768223 -H -2.87522324 12.49310402 18.78375214 0.10098715 0.38119621 0.89235948 -H 1.60480442 2.01016341 23.22693608 0.04248267 -0.03740659 0.00712601 -H -2.25375690 5.34378564 20.95482723 -0.05118712 -0.14719855 -0.17265574 -H -0.66333168 12.01103011 28.03605511 0.03885245 0.00816952 0.10321426 -H 3.19522964 8.67740788 16.59226750 -0.23844666 -0.94751385 0.41473476 -H -0.30562720 0.84138492 17.89851486 0.09978485 -0.28713068 -0.07739333 -H 5.13575721 4.16172920 27.27264845 -0.00609136 -0.01221678 0.00449098 -H -2.57376330 10.84225162 22.70763389 0.01523278 -0.02587761 0.06409973 -H 1.28479802 7.50862939 24.97974274 -0.03352914 -0.07487326 0.03422929 -H 2.93146779 4.65708106 17.99954903 -0.23652706 0.27670251 0.19205053 -H -0.96476435 7.93682330 29.56765837 0.24093038 -0.91466050 -0.61030593 -H 6.79002911 1.32345883 20.27165789 -0.01424856 0.04284421 0.19378326 -H -4.78565486 11.32432553 27.17122738 -0.03049350 0.05920449 0.18549063 -H 5.27919482 1.47748484 16.20543816 -0.35366504 -0.03976099 1.00420042 -H 1.41627379 4.76072991 27.63670876 -0.07388041 -0.12912314 0.04971527 -H 3.01105872 11.47835155 21.01455678 -0.07079564 -0.04190141 0.07944034 -H -2.43792782 8.14472931 25.37711651 -0.07901702 -0.09160468 0.12257352 -H 3.03015784 1.80384126 20.50364535 -0.06376498 -0.07208555 0.12989285 -H -0.82840348 5.13746349 18.23153650 0.45616133 0.06824724 -0.24208039 -H 0.76202173 11.80470796 25.31276397 -0.04821504 -0.02832825 0.16617806 -H 4.66533168 8.54627665 27.67040675 0.56378757 0.39658560 -0.27584760 -H -0.74292261 5.18975963 25.02104696 0.08026721 0.04429337 0.06378808 -H 4.70606392 8.52338186 20.65848722 0.06822216 0.02621760 0.06863641 -H 3.11563871 1.85613739 27.29315622 0.01640949 0.02184812 0.12560694 -H 0.84750260 11.85700410 18.38637837 0.31221954 0.01031122 -0.19174178 -H 1.50611437 4.86340321 20.72283976 0.07805291 -0.03432331 -0.00212821 -H -2.35244695 8.19702545 18.45073091 0.21573949 -0.22371240 0.70519804 -H 5.36467569 1.52978098 22.99494862 0.06713546 0.00261065 0.01322025 -H 3.09653958 11.53064768 27.80406764 0.08816121 0.06420960 0.14758065 -H 0.85212374 3.15923592 30.06652806 0.00427439 -0.18608329 -0.04613129 -H 6.26761454 6.60414300 25.68969091 0.00679950 0.01781469 -0.00740086 -H -1.44950810 13.27138747 21.14547321 0.12992526 -0.03022246 -0.26423018 -H 2.40905322 9.93776524 23.41758206 -0.00139738 0.01583821 -0.03966679 -H 0.19002752 1.23857160 20.85645815 0.16231873 0.02017670 0.12807387 -H 5.63901406 4.57219384 16.49389842 0.35691954 0.30725374 0.55619104 -H -2.07810859 11.23943831 25.66557677 0.12258029 0.03953003 0.14425234 -H 1.82790694 8.00127141 28.00239223 -0.09896423 0.08096298 -0.00170769 -H 1.90766897 4.96046042 23.82432921 -0.05376342 0.03969843 0.09920281 -H -1.95089236 8.29408266 21.55222036 -0.03039549 0.03881474 0.18891367 -H 5.76623029 1.62683819 26.09643806 0.01728740 0.01322354 0.08299801 -H 3.49809418 11.62770489 17.18966021 -0.87801995 0.64884689 0.52719383 -H 6.15622012 3.86493615 21.43582865 0.01609795 -0.13867985 0.07346254 -H 2.29765879 7.19855838 19.16371979 -0.00165661 -0.22838370 0.10711640 -H 0.70723358 0.53131391 25.79838879 0.01075819 -0.12897409 0.13433648 -H -1.61667668 10.58880606 30.71046379 -0.30356421 0.85567018 0.38070086 -H 3.71764430 3.39672370 24.89013091 0.13218493 -0.15094097 0.40026970 -H -0.14091702 6.73034594 22.61802206 0.06122878 -0.04430908 0.20946259 -H 7.61055020 0.12102142 27.21767394 0.09882511 0.11674992 0.24637021 -H -3.99947834 10.06396817 20.34591280 0.02234663 -0.02394593 0.51356433 -H 4.34624478 5.42867287 20.37002694 -0.10316181 -0.04219023 0.01420301 -H 0.48768346 8.76229510 18.09791809 0.02252994 -0.48714433 0.28674184 -H 8.20480610 2.09505063 22.64213621 -0.04513103 -0.04472952 0.03086262 -H -3.37087786 12.09591734 29.54170570 -0.03585830 -0.03312196 0.05099505 -H 2.62860334 1.70678405 17.40215589 0.20133801 -0.07327052 -0.04905299 -H -1.26511033 4.98336361 28.85435759 0.04525436 -0.21951109 -0.00140331 -H 0.36046723 11.70765075 22.21127491 0.08200238 -0.06267499 -0.00052254 -H 4.21902855 8.37402852 24.48338376 0.09900824 -0.07218216 0.00390362 -H 7.68760005 2.80230832 17.70020557 0.21026641 0.10643158 0.30536864 -H 3.93026115 6.10927972 29.17350612 0.15006109 0.25630923 -0.10862291 -H -3.88808392 12.80317503 24.59977506 0.00728664 0.09940057 0.06271247 -H -0.02952260 9.46955279 26.87188433 -0.01387192 0.03020237 0.01391130 -H 2.45274309 10.95519314 33.73051773 -0.51958471 -1.41820074 -1.95708985 -H 1.85996909 12.97027631 31.89042696 -0.18510037 -0.68367652 -1.24527191 -H 2.11790025 9.01942405 32.34856434 -0.13529370 0.92014625 -1.28552439 -Pd 3.99113043 0.59618807 17.09983377 0.49238878 -0.52429500 -0.41929958 -Pd 0.11573101 3.80108075 28.57067379 0.23025485 0.41427247 -0.13810230 -Pd 1.72299432 10.59705477 21.90895280 -0.00937286 0.02584369 0.18274604 -Pd 5.58155564 7.26343254 24.18106165 0.03066230 -0.01310670 0.21475816 -Pd 1.79419771 1.14097115 21.63003045 0.01633699 -0.01995035 0.13528449 -Pd 7.24318425 4.47459338 17.26747072 -0.28845808 -0.23881633 0.33911118 -Pd -0.47393840 11.14183785 26.43914948 -0.02645178 0.02224670 0.04134816 -Pd 3.48243503 7.69077371 28.42295920 -0.22398008 -0.43118980 0.26911193 -Pd 0.54514187 6.07105640 24.12665132 0.05116429 0.01564764 0.13349142 -Pd -3.31341945 9.40467864 21.85454247 0.02119127 0.07443123 0.18514644 -Pd 4.42266439 2.71185862 26.45888921 -0.09294943 0.12294853 0.05209637 -Pd 2.13556709 12.73830087 17.49198232 0.64171506 -0.46160968 0.89106531 -Pd 2.74207459 5.52627332 19.59645464 -0.08125489 0.00772370 -0.17527696 -Pd -1.18679098 9.01617884 30.73554427 -0.33363267 0.33399074 0.28744806 -Pd 6.60063591 2.19265109 21.86856350 0.07482066 0.00531804 0.14853059 -Pd -4.97504805 12.19351779 28.76813340 0.05425202 0.03183358 0.22660082 -C 2.15208785 10.93498152 32.57167523 0.76962509 1.18356068 2.96979785 -C 1.97010854 9.95447455 31.67138141 0.57007410 -0.56170591 1.55018405 -O 2.08340830 12.35040139 32.60740700 0.02983360 0.59592128 0.22169269 -55 -Lattice="8.50496129 0.0 -2.27149855 0.0 11.95004834 0.0 0.0 0.0 35.9274308" Properties=species:S:1:pos:R:3:forces:R:3 energy=-187.2978612 stress="0.003457420978489914 0.0004879819177548693 0.001520204463340525 0.0004879819177548693 0.003227187391748514 -1.5794095152483703e-05 0.001520204463340525 -1.5794095152483703e-05 0.004738018394132843" free_energy=-187.2978612 dataset=OC2020-S2EF pbc="T T T" -Ag 3.85243074 2.71370624 15.88513808 0.03375602 0.01261814 -0.11749554 -Ag 0.40004991 5.70121833 16.91057526 -0.05100229 0.10375361 -0.03706549 -Ag 4.18103115 3.13473537 12.90753775 -0.21760660 0.23125302 -0.31901415 -Ag 0.07144950 0.14722328 13.90027034 -0.29732275 -0.31802724 -0.26541510 -Ag 3.66471357 2.93371775 21.76266104 -0.06226630 0.05756105 -0.11015325 -Ag 0.54725752 5.06440133 22.67349469 -0.01365984 -0.07527637 -0.05738403 -Ag 4.18103115 3.13473537 18.89544265 0.07880321 0.01473075 -0.22611786 -Ag 0.07144950 0.14722328 19.88817559 0.01046584 0.12339939 0.29115143 -Ag 3.85243074 8.68873041 15.88513808 0.03560037 0.00367971 -0.12153895 -Ag 0.40004991 11.67624250 16.91057526 -0.08790914 0.11029140 -0.02784075 -Ag 4.18103115 9.10975954 12.90753775 -0.21811193 0.23288395 -0.32208386 -Ag 0.07144950 6.12224745 13.90027034 -0.29607807 -0.31724493 -0.26406754 -Ag 3.00856380 7.83475713 21.31854126 -0.00540475 -0.04522337 -0.07980931 -Ag 0.75730548 10.86013606 22.42619808 -0.13913081 0.07708320 -0.04239499 -Ag 4.18103115 9.10975954 18.89544265 -0.05305369 0.18686437 -0.14331827 -Ag 0.07144950 6.12224745 19.88817559 -0.28227161 -0.16773211 -0.18088014 -Ag 8.10491138 2.71370624 14.74938881 0.03631855 -0.00651581 -0.10300297 -Ag 4.65253055 5.70121833 15.77482599 -0.08360544 0.10508125 -0.03369319 -Ag 8.43351179 3.13473537 11.77178848 -0.21895689 0.23210643 -0.31856814 -Ag 4.32393014 0.14722328 12.76452107 -0.29527633 -0.31561984 -0.26452905 -Ag 6.58010085 3.82345023 20.80064121 -0.01800094 -0.00039047 -0.04514741 -Ag 4.60192535 5.47731864 21.80472005 -0.01839757 -0.03342653 -0.16184927 -Ag 8.43351179 3.13473537 17.75969337 0.03368690 0.07262292 0.06174076 -Ag 4.32393014 0.14722328 18.75242632 -0.15028089 -0.01846373 -0.18772014 -Ag 8.10491138 8.68873041 14.74938881 0.03157088 0.01329717 -0.09371135 -Ag 4.65253055 11.67624250 15.77482599 -0.06816718 0.10212445 -0.06466046 -Ag 8.43351179 9.10975954 11.77178848 -0.21922124 0.23648959 -0.31900967 -Ag 4.32393014 6.12224745 12.76452107 -0.29494338 -0.31680660 -0.26502205 -Ag 7.46515901 8.85959471 20.60491064 -0.01292600 0.01721669 -0.13952092 -Ag 6.52504117 11.34699178 20.49316834 0.04320256 0.03332617 -0.11704982 -Ag 8.43351179 9.10975954 17.75969337 -0.02167446 -0.13089390 0.22734226 -Ag 4.32393014 6.12224745 18.75242632 0.01530733 0.00457382 0.07628434 -H 8.16744751 1.53357516 20.97634066 0.07646299 0.02290521 -0.04166327 -H 2.31052302 1.20114345 24.22111489 -0.23223581 -0.06500125 -0.03846079 -H 0.36234758 3.28437435 24.87272422 0.00567945 -0.03652008 -0.18153121 -H 1.89429191 3.53735138 24.00553956 -0.13493764 -0.04797035 -0.03559180 -C 0.70435887 1.88769919 23.27732133 -0.05371704 -0.00612445 0.19136758 -C 0.81963588 3.27713322 23.86749181 0.04819081 -0.16004389 0.00882046 -S 3.00155699 4.60785069 11.34659821 0.68940778 0.05454377 0.92269246 -S 1.25092365 1.62033860 15.46120988 -0.25313507 -0.02466917 0.06519151 -S 3.00155699 4.60785069 17.33450347 0.30468445 -0.02472417 0.07273336 -S 1.34741950 1.74008406 21.50087198 -0.02542448 0.00479179 0.03376784 -S 3.00155699 10.58287486 11.34659821 0.68717788 0.05468546 0.92510465 -S 1.25092365 7.59536277 15.46120988 -0.25859301 -0.02384258 0.06225241 -S 3.00155699 10.58287486 17.33450347 0.32731592 -0.05908911 0.12133775 -S 0.74695656 7.37741265 21.82281708 -0.01002827 -0.00158517 -0.00306492 -S 7.25403764 4.60785069 10.21084894 0.68914496 0.05516927 0.92641650 -S 5.50340430 1.62033860 14.32546061 -0.25270264 -0.02441125 0.06143430 -S 7.25403764 4.60785069 16.19875419 0.35178274 -0.12616066 0.07371661 -S 5.39413664 1.57862254 20.40793942 -0.02361779 -0.00661305 -0.01130403 -S 7.25403764 10.58287486 10.21084894 0.69287638 0.05353930 0.92724628 -S 5.50340430 7.59536277 14.32546061 -0.24246142 -0.02173256 0.06413355 -S 7.25403764 10.58287486 16.19875419 0.33204097 -0.01618362 -0.12044117 -S 5.26139444 7.64243318 20.51167722 -0.00596956 -0.05520621 -0.03499355 -O 1.39099577 0.88609262 24.06817003 0.09461485 0.22890661 -0.21761964 -101 -Lattice="15.42034242 0.0 0.0 0.0 14.21300654 -4.4022513 0.0 0.0 30.8157591" Properties=species:S:1:pos:R:3:forces:R:3 energy=-636.01912358 stress="0.013922701118221185 -0.0002196777779869599 0.0010705735108926637 -0.0002196777779869599 0.008894421654264599 -0.0010895828133656912 0.0010705735108926637 -0.0010895828133656912 0.005692944673880989" free_energy=-636.05676734 dataset=OC2020-S2EF pbc="T T T" -Y 2.29704798 3.56465914 14.12388966 0.27762867 0.24884595 0.18306707 -Y 2.29704798 10.67116241 9.72163840 -0.15906408 0.11140251 -0.18977502 -Y 1.55803763 0.01140750 14.12388953 -0.16634211 0.23870679 -0.05955616 -Y 1.55803763 7.11791077 9.72163827 0.10467001 -0.07451059 0.46736124 -Y 5.41312323 3.54184413 11.92276397 -0.11565636 -0.21163632 0.13382241 -Y 5.41312323 10.64834740 11.92276392 0.22932244 -0.04536526 0.23217506 -Y 6.15213358 7.09509577 11.92276379 -0.10815865 -0.12061019 -0.08804681 -Y 6.15213358 14.20159904 7.52051253 -0.06824287 -0.51191681 0.45451962 -Y 2.51531614 3.60535012 18.20202530 0.29236644 0.06030867 -0.04745217 -Y 2.26352647 10.69262419 14.10468444 0.04755022 -0.00432991 -0.01644572 -Y 1.63222782 0.07688384 18.38817326 -0.01030042 -0.05722404 -0.06889726 -Y 1.55803763 7.11791077 14.12388948 0.06145230 0.08857002 -0.07593066 -Y 5.48491264 3.59966435 16.51553607 0.02891311 -0.14039503 -0.47911430 -Y 5.40641122 10.59974475 16.00726592 -0.01620344 -0.04121683 -0.04909684 -Y 6.13856430 6.97673923 16.27676831 0.01842459 -0.00900936 -0.04122602 -Y 6.15213358 14.20159904 11.92276405 -0.22425476 -0.32587229 0.00438224 -Y 10.00721919 3.56465914 14.12388966 0.25222475 0.23270394 0.12793391 -Y 10.00721919 10.67116241 9.72163840 -0.14073195 0.11810241 -0.18528792 -Y 9.26820884 0.01140750 14.12388953 -0.14781062 0.15333976 -0.06686519 -Y 9.26820884 7.11791077 9.72163827 0.10337890 -0.10236812 0.45874357 -Y 13.12329444 3.54184413 11.92276397 -0.17709413 -0.23594022 0.13399797 -Y 13.12329444 10.64834740 11.92276392 0.21328349 -0.00968792 0.28012273 -Y 13.86230479 7.09509577 11.92276379 -0.10293527 -0.05469378 -0.10785517 -Y 13.86230479 14.20159904 7.52051253 -0.07324460 -0.47677827 0.49989016 -Y 9.99794246 3.52950596 18.16914184 0.09281687 0.10778720 0.01826510 -Y 9.96660879 10.68945654 14.11087005 0.01471856 -0.00850606 -0.03245392 -Y 9.35008160 0.05596044 18.40969635 -0.06353309 -0.14522996 -0.00589996 -Y 9.26820884 7.11791077 14.12388948 0.23379766 0.06239417 0.12356233 -Y 13.13957416 3.49049780 16.32110712 -0.00043036 0.04110594 -0.11475032 -Y 13.07870591 10.65037503 15.96842010 -0.02277324 -0.08712384 -0.02222373 -Y 13.87152153 7.04967029 16.15030131 0.05172599 0.03995408 -0.00332839 -Y 13.86230479 14.20159904 11.92276405 -0.27611129 -0.40636695 -0.03519913 -Ge 4.55584518 1.33526122 14.12388953 -0.01796719 -0.00528472 -0.37898469 -Ge 4.55584518 8.44176449 9.72163827 -0.19399502 -0.53450746 -0.73609568 -Ge 7.00941164 4.88851286 9.72163845 -0.16244693 0.41257390 0.00475478 -Ge 7.00941164 11.99501613 9.72163840 -0.19235867 -0.47351445 -0.78953493 -Ge 3.15432603 5.77124205 11.92276379 -0.04136609 -0.01378998 -0.44586622 -Ge 3.15432603 12.87774532 7.52051253 0.00737738 0.30744844 -0.57804592 -Ge 0.70075957 2.21799041 11.92276397 -0.02094763 0.10939122 -0.63763617 -Ge 0.70075957 9.32449368 11.92276392 -0.01959695 0.03097608 -0.29173170 -Ge 4.48950779 1.28585212 18.76773563 -0.02102483 -0.16555591 -0.10250645 -Ge 4.55584518 8.44176449 14.12388948 -0.19828421 -0.08410984 -0.10712753 -Ge 7.00941164 4.88851286 14.12388966 -0.15889973 -0.15773638 -0.24795184 -Ge 7.17377306 12.08827278 14.23914773 -0.15805532 -0.09941562 -0.09496792 -Ge 3.22406191 5.96694875 16.48870620 0.03448510 -0.02281019 -0.12024473 -Ge 3.15432603 12.87774532 11.92276405 0.18908198 -0.06115305 -0.00457040 -Ge 0.68153642 2.28383316 16.33812064 0.01591075 0.12664620 -0.03693023 -Ge 0.60869720 9.26066477 16.49558019 -0.05785838 0.04596017 -0.16621138 -Ge 12.26601639 1.33526122 14.12388953 -0.01677539 -0.08308187 -0.50937381 -Ge 12.26601639 8.44176449 9.72163827 -0.20998533 -0.50628188 -0.70642444 -Ge 14.71958285 4.88851286 9.72163845 -0.14249636 0.40642622 -0.00721173 -Ge 14.71958285 11.99501613 9.72163840 -0.19267530 -0.50522908 -0.79019407 -Ge 10.86449724 5.77124205 11.92276379 -0.04080511 0.02948131 -0.48433466 -Ge 10.86449724 12.87774532 7.52051253 0.04597012 0.33430850 -0.58999397 -Ge 8.41093078 2.21799041 11.92276397 -0.03686091 0.12779299 -0.60304133 -Ge 8.41093078 9.32449368 11.92276392 -0.04632854 0.06041622 -0.26524900 -Ge 12.11448624 1.32199992 18.80207095 0.00670694 -0.11521460 -0.16447114 -Ge 12.26601639 8.44176449 14.12388948 -0.37858647 -0.03476234 -0.27537105 -Ge 14.71958285 4.88851286 14.12388966 0.05291541 -0.10902598 -0.17051190 -Ge 14.89288961 12.10530963 14.24403850 -0.14531661 -0.07685594 -0.09605103 -Ge 11.03883300 5.89988184 16.54521429 -0.10537723 -0.06799121 -0.10761142 -Ge 10.86449724 12.87774532 11.92276405 0.15301972 -0.12422975 -0.05600347 -Ge 8.37503778 2.20731204 16.28611953 -0.03344160 0.06862332 -0.19830383 -Ge 8.29134433 9.23083253 16.48104835 -0.04719104 0.01279229 -0.13700543 -H 5.89596900 4.39743330 20.70454470 -0.12605494 0.03553931 -0.38628170 -H 5.01222162 5.84894285 20.21761476 -0.01498987 0.01665563 -0.01036785 -H 6.76339287 5.75900053 19.98043278 -0.23995123 -0.17008741 -0.24123739 -Pt 4.49899839 5.66068347 9.72163823 0.74837571 0.68179110 1.35724553 -Pt 4.49899839 12.76718674 9.72163818 -0.09957624 0.09536885 0.07666010 -Pt 7.06625842 2.10743184 14.12388962 -0.05214658 -0.22653485 0.04122273 -Pt 7.06625842 9.21393511 9.72163836 -0.16478241 0.01403249 0.98447226 -Pt 3.21117282 1.44581980 11.92276388 -0.24551656 -0.38350139 0.99646055 -Pt 3.21117282 8.55232307 11.92276383 -0.03474388 0.12245115 0.21184255 -Pt 0.64391279 4.99907143 11.92276401 -0.21467592 0.04321047 -0.32481999 -Pt 0.64391279 12.10557470 7.52051275 0.80800668 0.93615862 1.70048325 -Pt 4.49899839 5.66068347 14.12388975 -0.09077470 0.01027389 0.02847132 -Pt 4.50066826 12.68941701 14.12260425 -0.01334534 -0.00169158 -0.10484246 -Pt 6.98044190 1.80953035 18.32471591 -0.10334098 -0.02382606 0.09625870 -Pt 7.06625842 9.21393511 14.12388957 0.34375763 -0.13677524 -0.14753542 -Pt 3.21117282 1.44581980 16.32501509 0.35924926 0.10321106 -0.01338444 -Pt 3.01570147 8.60766652 16.17957928 0.10501795 0.05536024 -0.15517228 -Pt 0.75904338 5.03363377 16.20192040 0.06318805 -0.09557869 -0.04260070 -Pt 0.64391279 12.10557470 11.92276397 -0.11003737 0.04178501 -0.26172743 -Pt 12.20916960 5.66068347 9.72163823 0.75753746 0.65195077 1.36314580 -Pt 12.20916960 12.76718674 9.72163818 -0.11020890 0.12244414 0.07236160 -Pt 14.77642963 2.10743184 14.12388962 0.08547864 -0.09444303 0.24453328 -Pt 14.77642963 9.21393511 9.72163836 -0.12825451 -0.00277666 0.97098887 -Pt 10.92134403 1.44581980 11.92276388 -0.25200998 -0.40964923 0.97216340 -Pt 10.92134403 8.55232307 11.92276383 -0.02763971 0.12615937 0.18259865 -Pt 8.35408400 4.99907143 11.92276401 -0.17960063 0.03661791 -0.29929652 -Pt 8.35408400 12.10557470 7.52051275 0.79045105 0.94990935 1.67954084 -Pt 12.20916960 5.66068347 14.12388975 -0.12507965 -0.08078415 -0.15188673 -Pt 12.18544772 12.71548011 14.12419144 -0.01789255 0.03233620 -0.10402512 -Pt 14.55749145 1.83409057 18.26754409 -0.05803663 0.08369448 0.16781899 -Pt 14.77642963 9.21393511 14.12388957 0.42276937 -0.08341359 -0.14117777 -Pt 10.92134403 1.44581980 16.32501509 0.29348743 0.06364724 -0.15322675 -Pt 10.71409632 8.61036060 16.16859227 0.10267174 0.00497524 -0.15225788 -Pt 8.55313656 5.04146158 16.12453190 -0.07808150 -0.01567052 0.01293519 -Pt 8.35408400 12.10557470 11.92276397 -0.10168110 -0.01098754 -0.29511576 -C 5.53842693 4.58120719 18.50510810 -0.18337146 0.40974322 0.69920826 -C 5.82206269 5.16508517 19.89948180 -0.12441164 -0.16832214 -0.40709112 -87 -Lattice="13.68894035 0.0 0.00750903 4.57304712 14.98904516 2.04663452 0.0 0.0 30.59439139" Properties=species:S:1:pos:R:3:forces:R:3 energy=-339.9635011 stress="0.007379070775665635 0.00025031426922192174 -2.6992130229940752e-05 0.00025031426922192174 0.007713719629630487 0.00023830199182993847 -2.6992130229940752e-05 0.00023830199182993847 0.006194131477867087" free_energy=-339.97169911 dataset=OC2020-S2EF pbc="T T T" -In 16.11237558 11.89625310 14.67667540 -0.26980362 0.36037784 -1.16234265 -In 2.17471753 6.80770355 21.08726555 -0.02568017 0.13001334 -0.19275344 -In 6.97970392 1.90355627 16.70829182 0.00608497 -0.16862888 -0.19720260 -In 4.64328957 14.36676296 21.90574135 -0.04912571 -0.00620286 -0.15363171 -In 9.19617524 9.44427449 17.59669274 0.38216253 0.09241073 -0.68541033 -In 13.75579964 4.44792615 13.51844180 -0.55753588 0.04743334 -0.87274179 -In 16.11070418 9.40780120 17.72345985 -0.21919988 -0.25331870 -0.26060626 -In 6.98138833 4.41145271 13.63769986 -0.18319242 0.14188882 -1.01446634 -In 12.06705348 14.61337562 22.14172760 -0.12667465 0.02730413 -0.22458715 -In 13.75401479 1.79034342 16.77230490 -0.23366749 -0.65358886 -0.66088207 -In 9.19774596 11.78304024 14.73317944 -0.02260464 0.17700721 -0.97238957 -In 9.44792034 6.25060076 21.03274443 -0.09722978 0.07769904 -0.18852934 -In 3.43394484 0.58489563 18.16894512 0.24368136 -0.19710049 -0.80786079 -In 12.56661636 10.57759245 16.13732870 0.12317223 0.23208670 -0.86606523 -In 3.43730051 5.58124396 12.05156871 -0.36211195 0.30874002 0.74264705 -In 5.71340383 8.20235341 19.29266545 0.21653186 -0.32543401 -1.13793402 -In 10.27302833 3.20600492 15.21441449 0.06220454 -0.12051378 -1.06398581 -In 5.71675950 13.19870174 13.17528904 -0.92839641 -0.02939068 0.68946432 -In 10.27793175 13.08548889 18.18438984 0.57496849 -0.05211265 -0.57113334 -In 14.83755615 8.08914055 14.10613890 -0.22973574 0.54470202 -1.04308330 -In 13.90490412 3.77630886 19.41169274 -0.08105106 -0.15781968 -0.16377121 -In 16.88438098 10.91187229 20.88839049 0.01566662 -0.06988648 0.23183393 -In 8.13869097 5.54477067 17.12342322 -0.07494217 -0.01701459 -0.27153990 -In 12.69831537 0.54842233 13.04517228 -0.51983011 0.05919823 -0.80644440 -In 8.05563162 0.00000000 12.59470330 0.36331732 -0.01981204 -0.78598815 -In 12.49480560 10.35896988 21.25195469 0.10603668 0.05049452 -0.22132311 -In 3.49600708 4.99634834 16.67295424 0.08792330 0.49194493 -0.21484830 -In 14.94176622 13.75807597 18.65210868 0.00873951 0.03824525 0.00632740 -In 5.81359584 8.76198859 14.65073550 -0.18818718 0.16420255 -0.66773423 -In 5.04029522 4.04397319 20.79367767 0.02164999 0.02869736 -0.23415069 -In 8.20526263 11.26516363 20.97086913 0.14010795 -0.10739856 -0.12134898 -In 12.44255768 6.36973459 17.45834853 0.06273459 0.02697405 0.00894443 -In 3.45990846 1.23070823 13.59735949 -0.03151107 0.05007479 -0.65906026 -H 5.95502754 9.93663809 24.08606912 -0.00815165 -0.02306514 -0.11966277 -H 6.10350190 12.26656375 22.64164941 -0.09031378 -0.06464384 0.00898658 -H 3.77029757 9.44250518 23.24710356 -0.00830712 -0.03386768 0.04813521 -C 5.55512185 10.42533298 23.19113361 -0.70287727 -0.14112355 -0.59520123 -C 4.33736815 10.17200807 22.65887347 0.74109789 0.44857026 0.19377112 -S 2.28922356 3.14074157 18.06705486 -0.13743807 0.07571454 0.00833889 -S 11.45354071 13.02860246 15.72927151 -0.29491291 -0.24354803 0.59243064 -S 16.01316525 8.03225413 11.65102057 0.05258252 -0.87253646 0.49911449 -S 4.52431604 10.48050016 18.75249062 0.46191882 -0.35952634 0.44686472 -S 9.08394044 5.48415182 14.67423968 -0.12312654 -0.08434971 0.49320543 -S 13.64356493 0.48780334 10.59598872 0.30282740 -0.49562962 0.23599170 -S 6.88226376 0.67513792 10.45571273 0.20687298 -0.15228011 0.62507457 -S 11.29240823 10.68534884 18.75426184 0.01573204 0.01465162 -0.06341978 -S 2.32263935 5.67148626 14.53396367 -0.04475950 -0.21399979 0.65762992 -S 4.52609206 13.12500675 15.51463735 -0.17402740 0.22418400 0.28786968 -S 9.08571660 8.12865842 11.43638641 -0.03538400 -0.04426495 0.12908911 -S 9.08236093 3.13231008 17.55376313 -0.21712950 0.13876507 0.18828256 -S 8.24653429 11.85673508 17.17969484 -0.15201095 -0.12738821 0.78063756 -S 12.80615870 6.86038674 13.10144390 0.54845144 -0.33932191 0.16966448 -S 12.53457974 1.80710836 19.19344608 0.32874729 0.16641681 -0.04052752 -S 14.96363362 9.34990406 20.22200395 0.26809910 0.14011558 0.09411523 -S 5.87286400 4.32121042 16.12284124 -0.01135901 -0.06957543 0.44686273 -S 15.00553566 14.31390724 14.09122482 -0.02904532 0.05296160 0.26664214 -S 5.83318034 14.50124182 19.33826353 0.55579369 0.69936073 0.61045842 -S 10.39280483 9.50489334 15.26001257 -0.11174593 0.01323440 0.45851643 -S 14.95242923 4.50854500 11.18176163 0.29784772 0.28587197 0.38479047 -S 3.46390645 6.92471508 18.47065925 0.01710637 0.06341890 -0.06542521 -S 8.02728044 1.96044270 14.19587349 -0.09851070 0.22618427 0.66034857 -S 17.15995192 11.95313937 12.16425674 0.53383331 0.35716105 0.48072135 -S 9.33944959 13.36427254 21.18689749 -0.42886830 -0.18844783 -0.28529327 -S 13.88967449 8.26683763 16.63809005 -0.19743968 -0.14032723 0.22842006 -S 4.76035863 3.27048914 12.55233006 -0.15782923 -0.11736083 0.04656006 -S 11.54406482 0.78619640 15.53170617 -0.00959201 -0.24945024 0.55653005 -S 6.98779599 10.77889323 13.49258072 0.03807728 -0.21847485 0.23676719 -S 6.91451861 5.90893941 19.75867526 -0.00014185 -0.04834507 -0.07227204 -S 4.75857401 0.61338725 15.80560462 -0.15409551 -0.15507164 0.40646166 -S 13.89124554 10.60608408 13.77398820 0.26547715 -0.34187000 1.00425740 -S 13.34422567 6.02784271 19.95058729 0.04896269 -0.21609019 -0.16234955 -S 15.92480189 13.23360823 20.97411828 0.07171167 -0.15613837 -0.18169501 -S 6.98594941 8.02932047 16.85907379 0.01573930 0.23323572 0.38021583 -S 11.54557376 3.03297198 12.78082252 0.50402880 -0.06589299 0.97514492 -S 3.30161380 9.37930957 15.15355256 0.28929669 -0.18072234 0.56449630 -S 7.86123829 4.38296108 11.07530160 -0.21296163 -0.05756432 0.57122775 -S 12.47504797 14.36872757 19.32637863 -0.05002544 0.02060734 -0.08063754 -S 10.16468502 11.95607318 12.16281589 -0.21946774 0.02846169 0.64593394 -S 10.11897448 6.94278107 18.28430430 0.01246498 0.00284296 -0.09682952 -S 1.03201336 1.96337635 14.19443231 0.34896763 -0.06687117 0.45231491 -S 14.85577810 11.71855602 17.07046300 0.07830835 0.04595006 0.57239984 -S 5.72646211 6.72220753 12.98470270 0.12639081 0.13238649 0.15853307 -S 5.57233715 1.64074030 19.15722057 -0.01585568 0.02154633 -0.10426569 -S 8.00701277 8.91913824 20.51722634 -0.24971077 0.46970321 -0.15723375 -S 12.67056565 4.21015193 16.03586343 0.00702991 0.41165975 0.80635275 -S 8.11429696 14.20284876 13.99673798 -0.07321117 0.12043648 0.20944998 -O 6.51777553 11.35798524 22.68476683 -0.34356916 0.20303441 -0.01519702 -100 -Lattice="11.86777929 0.0 0.0 0.0 11.18904962 0.0 0.0 0.0 33.56714885" Properties=species:S:1:pos:R:3:forces:R:3 energy=-829.15700453 stress="0.010477902412293147 4.838954644169528e-06 -3.296378146725732e-06 4.838954644169528e-06 0.008761360774938104 -0.0002682335233336592 -3.296378146725732e-06 -0.0002682335233336592 0.007573160457142031" free_energy=-829.15700453 dataset=OC2020-S2EF pbc="T T T" -Hf 0.00000000 2.79726241 13.28699631 0.00119727 0.00204464 -0.43572613 -Hf 0.00000000 0.00000000 16.08425894 -0.01343247 -0.00313649 -0.16269608 -Hf 0.00000000 2.79726241 18.88152123 -0.02013435 0.00926819 0.09039022 -Hf 11.86708882 11.17969725 21.46802681 -0.00347355 0.02013563 0.17472744 -Hf 0.00000000 8.39178722 13.28699631 0.00251366 -0.00105885 -0.43659012 -Hf 0.00000000 5.59452481 16.08425894 0.00288463 0.00206406 -0.15261808 -Hf 0.00000000 8.39178722 18.88152123 -0.01603347 -0.03631484 0.08908693 -Hf 0.00957742 5.58596821 21.46826950 0.00984632 0.00613085 0.17999429 -Hf 3.95592639 2.79726241 13.28699631 -0.00000578 0.00156518 -0.43750479 -Hf 3.95592639 0.00000000 16.08425894 0.00001106 -0.00422217 -0.16720958 -Hf 3.95592639 2.79726241 18.88152123 -0.00021867 0.02716565 -0.02674231 -Hf 3.95587204 11.18115765 21.46812281 0.00013251 0.00453931 0.17290282 -Hf 3.95592639 8.39178722 13.28699631 -0.00000715 -0.00431994 -0.43705869 -Hf 3.95592639 5.59452481 16.08425894 0.00002190 -0.00017989 -0.00274855 -Hf 3.95592639 8.39178722 18.88152123 -0.00008752 -0.05300181 0.02125322 -Hf 3.95585518 5.58693662 21.65174988 0.00038244 -0.02037643 0.28811457 -Hf 7.91185290 2.79726241 13.28699631 -0.00120274 0.00225689 -0.43581781 -Hf 7.91185290 0.00000000 16.08425894 0.01340707 -0.00272957 -0.16277115 -Hf 7.91185290 2.79726241 18.88152123 0.02020399 0.00879842 0.09028437 -Hf 7.91246658 11.17982604 21.46792543 0.00372565 0.01984741 0.17526781 -Hf 7.91185290 8.39178722 13.28699631 -0.00251407 -0.00081191 -0.43655832 -Hf 7.91185290 5.59452481 16.08425894 -0.00290745 0.00240305 -0.15266462 -Hf 7.91185290 8.39178722 18.88152123 0.01609945 -0.03664522 0.08949210 -Hf 7.90238182 5.58615865 21.46821814 -0.01051572 0.00576214 0.18007668 -Rh 1.97796325 4.19589361 11.88836533 0.00359939 -0.13608309 0.99074290 -Rh 1.97796325 1.39863120 14.68562762 0.00657304 0.07807509 -0.32559709 -Rh 1.97796325 1.39863120 11.88836533 -0.00325538 0.13071565 0.98406626 -Rh 1.97796325 4.19589361 14.68562762 0.00181495 -0.07390635 -0.32857982 -Rh 0.00000000 2.79726241 16.08425894 0.00684627 0.00255450 -0.04519139 -Rh 0.00000000 0.00000000 13.28699631 0.00553065 0.00121351 -0.37949590 -Rh 1.97796325 4.19589361 17.48288991 0.01941387 0.05020116 -0.18260307 -Rh 1.97299694 1.38640146 20.32372639 0.00066281 0.05120652 -0.04995200 -Rh 1.97796325 1.39863120 17.48288991 -0.01602622 -0.05630575 -0.23078908 -Rh 1.99070937 4.19853993 20.32939051 0.02196284 -0.05132439 -0.04776311 -Rh 0.00446454 2.79225989 21.57444742 0.00429959 0.01103781 -0.01802926 -Rh 0.00000000 0.00000000 18.88152123 -0.01269937 -0.02083140 -0.02684615 -Rh 1.97796325 9.79041842 11.88836533 -0.00456715 -0.13184211 0.98607759 -Rh 1.97796325 6.99315601 14.68562762 0.00110696 0.07196068 -0.32709122 -Rh 1.97796325 6.99315601 11.88836533 0.00368459 0.13651836 0.98847435 -Rh 1.97796325 9.79041842 14.68562762 0.00722113 -0.07753101 -0.32735790 -Rh 0.00000000 8.39178722 16.08425894 0.00319091 -0.00485521 -0.04426688 -Rh 0.00000000 5.59452481 13.28699631 -0.00649045 0.00144036 -0.38261841 -Rh 1.97796325 9.79041842 17.48288991 -0.01166338 0.05170861 -0.22972341 -Rh 1.98847467 6.97957318 20.32862149 0.02077860 0.06703172 -0.05159241 -Rh 1.97796325 6.99315601 17.48288991 0.01974538 -0.05206265 -0.17406693 -Rh 1.97487775 9.79193073 20.32899073 0.00061885 -0.05742894 -0.06070268 -Rh 0.00434764 8.38191512 21.57377306 0.00549173 0.00221769 -0.00701981 -Rh 0.00000000 5.59452481 18.88152123 0.00022520 -0.01342945 0.01327655 -Rh 5.93388964 4.19589361 11.88836533 -0.00325471 -0.13621640 0.99072330 -Rh 5.93388964 1.39863120 14.68562762 -0.00698049 0.07784644 -0.32573603 -Rh 5.93388964 1.39863120 11.88836533 0.00307745 0.13045638 0.98370438 -Rh 5.93388964 4.19589361 14.68562762 -0.00138336 -0.07384002 -0.32828758 -Rh 3.95592639 2.79726241 16.08425894 0.00000698 -0.00657124 -0.05722553 -Rh 3.95592639 0.00000000 13.28699631 0.00003622 0.00221523 -0.36544579 -Rh 5.93388964 4.19589361 17.48288991 -0.01899665 0.05007816 -0.18309512 -Rh 5.93880575 1.38649444 20.32365490 -0.00063780 0.05077615 -0.04958596 -Rh 5.93388964 1.39863120 17.48288991 0.01560258 -0.05627307 -0.23075737 -Rh 5.92117664 4.19854407 20.32922268 -0.02232921 -0.05031229 -0.04574271 -Rh 3.95594206 2.75404616 21.55073693 0.00012901 0.06603726 0.04585545 -Rh 3.95592639 0.00000000 18.88152123 -0.00035159 -0.02089684 -0.04604490 -Rh 5.93388964 9.79041842 11.88836533 0.00475839 -0.13212785 0.98642346 -Rh 5.93388964 6.99315601 14.68562762 -0.00149696 0.07190073 -0.32745683 -Rh 5.93388964 6.99315601 11.88836533 -0.00396786 0.13648621 0.98853325 -Rh 5.93388964 9.79041842 14.68562762 -0.00679514 -0.07771007 -0.32729102 -Rh 3.95592639 8.39178722 16.08425894 0.00001920 0.00754845 -0.05218618 -Rh 3.95592639 5.59452481 13.28699631 0.00000024 0.00229937 -0.39454462 -Rh 5.93388964 9.79041842 17.48288991 0.01197862 0.05159448 -0.23013141 -Rh 5.92342950 6.97965844 20.32867688 -0.02088171 0.06672725 -0.05198208 -Rh 5.93388964 6.99315601 17.48288991 -0.02018336 -0.05206262 -0.17369030 -Rh 5.93681280 9.79202449 20.32886821 0.00051688 -0.05793523 -0.05982402 -Rh 3.95592366 8.40828323 21.56145895 -0.00007050 -0.02676882 0.00248984 -Rh 3.95592639 5.59452481 18.88152123 0.00010640 -0.01407414 0.00445686 -Rh 9.88981604 4.19589361 11.88836533 0.00030703 -0.13137772 0.99071733 -Rh 9.88981604 1.39863120 14.68562762 -0.00012609 0.05904623 -0.32912573 -Rh 9.88981604 1.39863120 11.88836533 -0.00044582 0.12962535 0.99227812 -Rh 9.88981604 4.19589361 14.68562762 0.00003276 -0.07403006 -0.31627115 -Rh 7.91185290 2.79726241 16.08425894 -0.00685610 0.00268559 -0.04524851 -Rh 7.91185290 0.00000000 13.28699631 -0.00556693 0.00132747 -0.37947614 -Rh 9.88981604 4.19589361 17.48288991 -0.00011955 0.04976290 -0.21833648 -Rh 9.88987134 1.38876056 20.33632414 -0.00031599 0.06893008 -0.05658672 -Rh 9.88981604 1.39863120 17.48288991 0.00014147 -0.04621927 -0.21651925 -Rh 9.88971350 4.19593310 20.33735734 0.00103607 -0.05887178 -0.03996690 -Rh 7.90737317 2.79222095 21.57447663 -0.00466484 0.01164485 -0.01851469 -Rh 7.91185290 0.00000000 18.88152123 0.01274355 -0.02099303 -0.02720545 -Rh 9.88981604 9.79041842 11.88836533 0.00042094 -0.13079949 0.99502278 -Rh 9.88981604 6.99315601 14.68562762 -0.00005704 0.07133251 -0.31633626 -Rh 9.88981604 6.99315601 11.88836533 -0.00032748 0.13016161 0.99018449 -Rh 9.88981604 9.79041842 14.68562762 0.00009834 -0.05972092 -0.32862473 -Rh 7.91185290 8.39178722 16.08425894 -0.00317764 -0.00472627 -0.04421105 -Rh 7.91185290 5.59452481 13.28699631 0.00644840 0.00124464 -0.38260411 -Rh 9.88981604 9.79041842 17.48288991 -0.00009067 0.04193469 -0.22530063 -Rh 9.88993721 6.97953972 20.34003566 -0.00092247 0.08457283 -0.05739318 -Rh 9.88981604 6.99315601 17.48288991 0.00011170 -0.05399465 -0.20576326 -Rh 9.88981544 9.78835068 20.33703006 -0.00006101 -0.05368203 -0.06025148 -Rh 7.90754632 8.38211932 21.57379622 -0.00562928 0.00156505 -0.00746697 -Rh 7.91185290 5.59452481 18.88152123 -0.00012517 -0.01321102 0.01309054 -N 3.95667204 4.65617676 24.79010106 -0.05345182 -0.09220424 0.17639507 -O 3.95528161 5.53112363 23.69553005 0.00606141 -0.24931008 0.07266206 -O 2.84611944 4.32512724 25.22109688 0.63037637 0.20399216 -0.27461463 -O 5.06650321 4.32822504 25.22213075 -0.58270058 0.19267149 -0.26192751 -38 -Lattice="13.87004738 0.0 -0.23813425 -0.33069575 11.38734847 0.23813425 0.0 0.0 38.99878823" Properties=species:S:1:pos:R:3:forces:R:3 energy=-43.35977597 stress="0.0007820999905580447 -2.714413594319251e-06 -7.478886437636877e-05 -2.714413594319251e-06 0.000754165161514258 -3.918637882048915e-06 -7.478886437636877e-05 -3.918637882048915e-06 0.0005631939252424273" free_energy=-43.35977597 dataset=OC2020-S2EF pbc="T T T" -Hg 0.86494151 3.55454488 22.00485805 0.01028460 0.00209871 0.00873315 -Hg 5.47471074 9.25222063 18.79755477 0.00228459 -0.00149729 0.00559256 -Hg 3.32838401 3.55854640 15.46827780 0.01218085 -0.00254263 0.03234288 -Hg 1.54090381 9.34044594 26.19920160 -0.01960890 -0.01168472 -0.02636587 -Hg 2.98818295 0.71170928 19.69634854 0.01103614 -0.00441084 -0.01115960 -Hg 0.51116060 6.40538351 16.60520582 -0.00527098 0.00267914 0.00970602 -Hg 5.29985756 0.71170928 13.15686133 -0.01638380 -0.00197990 0.04467965 -Hg 4.85005130 6.02109763 22.73791428 -0.00314412 -0.01288702 -0.03148079 -Hg 6.60185824 0.37095278 20.95187933 0.00747573 0.04372996 -0.05531130 -Hg 4.43532263 5.24235114 19.10014060 0.01061068 0.01572016 0.00001924 -Hg 1.95830015 10.93602538 16.00899788 0.01215299 0.01890332 0.01245462 -Hg 1.89363422 5.23511118 25.99970878 0.00536625 0.00885294 -0.04094305 -Hg 1.63322265 7.56841589 21.11793496 -0.00817932 -0.01423060 -0.00204578 -Hg 6.42191960 1.87474165 17.66959086 -0.01180807 -0.01671523 0.01819265 -Hg 3.94489726 7.56841589 14.57844775 -0.00800099 -0.00538479 0.04500518 -Hg 3.79527753 2.29584580 24.41220816 -0.02798544 0.04154860 -0.02439294 -Hg 7.93905853 3.57699060 21.91892017 0.00089534 -0.00177963 -0.00027294 -Hg 12.40973443 9.25222063 18.67848765 0.00873932 0.00056121 0.01170508 -Hg 10.26340770 3.55854640 15.34921068 0.01141281 -0.00233318 0.03155680 -Hg 11.19020117 9.28696856 26.10942166 0.02577518 0.00083469 -0.03514813 -Hg 9.92320664 0.71170928 19.57728142 -0.00884184 0.00537801 -0.01651810 -Hg 7.44618429 6.40538351 16.48613869 -0.00574659 0.00320927 0.01079243 -Hg 12.23488125 0.71170928 13.03779421 -0.01627066 -0.00229409 0.04339885 -Hg 12.03037953 6.37595143 23.03322611 -0.00339967 -0.00194422 -0.01787958 -Hg 13.45769856 10.91241804 22.41580536 0.00645107 0.00363487 -0.00957388 -Hg 11.37034632 5.24235114 18.98107347 0.01047457 0.01029350 -0.00789394 -Hg 8.89332384 10.93602538 15.88993075 0.01514457 0.01643168 0.01097773 -Hg 8.96849616 5.12866589 25.87529061 0.01628079 -0.00330498 -0.04211393 -Hg 8.56824634 7.56841589 20.99886783 0.01201598 -0.03741990 -0.04623609 -Hg 13.35694329 1.87474165 17.55052373 -0.00971280 -0.01179643 0.00704116 -Hg 10.87992095 7.56841589 14.45938062 -0.00736719 -0.00627916 0.04401008 -Hg 11.10193979 1.87952616 24.26373789 -0.00347796 0.00333182 -0.02055026 -H 4.78552945 9.16306054 24.89091176 0.12614382 0.13231226 -0.02788756 -H 6.92130973 7.83041167 24.92074557 0.03967874 -0.02446472 0.02748373 -C 5.72036711 9.73510877 24.63247606 0.11785210 -0.23104684 0.10265252 -C 7.00553986 8.86870464 24.51806178 0.16369945 0.46475128 -0.34132198 -O 5.73114191 10.93918833 24.46369443 -0.04732724 -0.11174919 -0.01677494 -O 8.02112790 9.29463566 23.98636338 -0.42342997 -0.26852609 0.30752632 -26 -Lattice="8.22763225 0.0 0.0 0.0 9.49715391 -3.35901345 0.0 0.0 40.22428261" Properties=species:S:1:pos:R:3:forces:R:3 energy=-110.84133865 stress="0.0030118716796594517 -7.10767767558227e-05 -0.00010970283033604482 -7.10767767558227e-05 0.0016682664353605328 -0.0003801309619010014 -0.00010970283033604482 -0.0003801309619010014 0.0021867645829525264" free_energy=-110.84133865 dataset=OC2020-S2EF pbc="T T T" -Rb 4.10422583 2.00664510 20.28482289 -0.01609681 -0.02480889 0.02933273 -Rb 4.11381612 7.12943309 14.36464890 -0.00195045 -0.28586689 0.10586112 -Rb 0.27640755 8.91896034 20.59945995 0.13556498 -0.05162574 -0.12306089 -Rb 0.00000000 4.75514462 17.71841992 0.02431024 0.02997281 -0.43708219 -Sr 4.11381612 7.06089242 19.34875521 -0.09919560 -0.00892521 0.32283063 -Sr 4.11381612 2.31231546 16.00022661 -0.00073987 0.62498753 -0.56553036 -Sr 0.00000000 9.43518090 15.99498419 0.00985517 -0.66156592 -0.58645034 -Sr 8.13415820 4.44944966 22.69424058 -0.00424585 -0.06748540 -0.13676888 -N 3.73150619 3.08989076 24.34483941 -0.26225504 0.05774224 -0.19576114 -N 5.80519032 2.94896487 25.31135294 0.26487250 -0.42740912 0.49246067 -Cl 6.17455489 1.11672294 17.67742767 -0.21569325 0.03952735 0.21128374 -Cl 6.21639939 5.74732188 21.17678662 -0.00245043 0.07210861 -0.09609963 -Cl 4.11381612 4.62353876 17.76325718 0.01815091 -0.07522653 0.11559410 -Cl 3.55281453 9.16677803 21.12508210 -0.04860061 -0.03939584 -0.11439200 -Cl 2.05307736 1.11672294 17.67742767 0.21368985 0.03571930 0.20821242 -Cl 1.81961690 5.62053060 20.96692115 -0.07003229 -0.01037837 -0.00569252 -Cl 2.06073877 8.23958837 17.67218524 0.05414939 -0.05785141 0.01388414 -Cl 2.06073877 3.49101141 14.32365664 0.41514989 -0.06729277 0.33124632 -Cl 8.20138257 1.94024974 21.55571533 -0.00524983 0.07270996 0.02594481 -Cl 0.00000000 6.99782723 14.40948615 -0.00400426 0.41714364 0.43786437 -Cl 6.16689348 8.23958837 17.67218524 -0.10189693 -0.04234328 0.17759157 -Cl 6.16689348 3.49101141 14.32365664 -0.41521697 -0.06799053 0.33128795 -O 6.00707527 2.14194317 26.20828588 -0.17877289 0.53516213 -0.57847303 -O 6.71024969 3.47003344 24.61184298 -0.00654789 0.02561085 -0.06438839 -O 3.81635423 3.07397249 23.12317272 0.10664574 0.01099728 0.12449363 -O 2.74629660 3.34059977 25.02322925 0.19056032 -0.03351581 -0.02418880 -45 -Lattice="16.17049586 0.0 -0.0 -8.08524793 5.74456875 -2.53462192 0.0 0.0 40.94789128" Properties=species:S:1:pos:R:3:forces:R:3 energy=-239.44371648 stress="-0.0028121336820844966 -7.676421463358305e-05 0.0004276605719398599 -7.676421463358305e-05 -0.002249900893073873 0.0005152300996551903 0.0004276605719398599 0.0005152300996551903 -0.0013983128082853623" free_energy=-239.44371648 dataset=OC2020-S2EF pbc="T T T" -Tl -2.69508270 2.87228438 16.65614818 0.07572445 -0.04981682 -0.02525420 -Tl 5.39016531 0.95742814 20.91334669 0.11442850 0.06922472 0.29690929 -Tl 6.56740409 4.81520397 24.41939612 0.00239976 -0.10969369 -0.19553496 -Tl 2.69508262 0.95742814 15.79486028 -0.13678939 0.04934866 -0.01834130 -Tl 2.69508262 4.78714061 17.51743649 -0.07391593 0.02624833 0.04112023 -Tl 10.52368376 2.84915243 22.05403314 0.01830768 -0.04352298 -0.08905792 -Fe -0.16591010 1.53833830 19.62183969 0.08562986 0.21567510 -0.21850332 -Fe -0.23777469 5.35238118 21.29399194 -0.25192356 0.63511667 -0.48739593 -Fe 7.91933767 3.45319458 15.36464156 -0.00571248 -0.09176368 -0.08132285 -Fe -6.94179174 5.13653533 16.74064565 0.25053821 0.05608527 -0.13092451 -Fe 1.14345635 3.22167904 20.99784418 0.47123862 0.04534350 -0.69025504 -Fe 9.22870420 1.30682281 15.01806946 -0.44262790 -0.03169834 0.65038913 -Fe 6.77588148 1.18894363 15.28014409 0.26799545 -0.29536390 0.27738602 -Fe 6.77588140 5.01865615 17.00272028 -0.33300399 -0.02518109 -0.05729333 -Fe -1.30287415 3.10792004 21.22956637 -0.24187741 0.28184937 0.33248941 -Fe 9.39461430 2.64076889 17.17086437 0.52010137 -0.10980344 0.02233911 -Fe 1.30936653 0.72591260 21.42806291 0.37046573 0.00185795 -0.13998796 -Fe 0.91894058 4.46195010 23.07705673 0.38108349 -0.22517884 0.80118325 -Fe -1.14345627 4.43774594 13.17574090 0.68504008 0.96280204 0.73823536 -Fe 6.94179158 2.52288971 17.43293900 -0.28429081 0.04657772 -0.06970208 -Fe 15.02703967 0.60803342 21.69013713 -0.63212575 -0.26931072 0.01904101 -Fe 0.15562226 2.26272623 22.98103210 -0.15616887 -0.06408541 0.41461506 -Fe 8.25115811 0.37651794 17.08636691 0.31915699 -0.48376848 -0.44134311 -Fe 8.25115803 4.20623045 18.80894309 -0.10176493 -0.23870170 0.17428778 -Te 2.44244021 1.70576214 19.24961513 0.28241645 0.18548204 -0.22654664 -Te 2.32027922 5.51145427 21.19955055 0.29714080 0.17657423 0.05173410 -Te 10.52768822 3.62061837 14.99241703 -0.04303551 -0.18612167 -0.54840653 -Te 10.88634270 0.46391822 16.89205470 -0.13557013 -0.03317313 -0.32402311 -Te -5.28415300 4.29363068 18.61463091 0.26825414 -0.01297705 0.22838306 -Te 2.64376733 2.48113663 22.95433000 0.47432506 0.25832357 0.21453336 -Te -0.35865448 0.28441578 17.29113284 -0.01393785 0.05818118 -0.28212346 -Te -0.35865456 4.11412830 19.01370902 0.14517247 0.01327210 -0.37634837 -Te 7.60503829 2.18107598 23.38534976 -0.05527144 0.10889748 -0.06281178 -Te 0.35865464 3.54529668 15.15987565 -0.15111959 -0.29718870 -0.45012534 -Te 8.44390249 1.63044045 19.41707416 0.06431518 0.00495140 0.31932142 -Te -7.75838666 5.51248605 21.08852166 -0.09799813 -0.35520259 0.78044348 -Te 5.28415308 3.36579430 15.55895376 -0.02662916 -0.02232392 -0.49431109 -Te 13.36940093 1.45093807 19.81615227 -0.21895347 0.01496160 0.11082816 -Te -2.68647005 5.23067589 21.64360321 -0.38771439 -0.00069364 0.10908301 -Te -2.28767845 2.20452645 23.38313887 -0.47026150 0.10391783 0.26468279 -Te 5.64280756 0.20909415 17.45859143 -0.63212623 -0.44081184 -0.27619419 -Te 5.64280772 4.03880661 19.18116764 -0.14422654 0.07523121 0.16617179 -H 0.77822225 5.51734130 26.42816656 -0.15564028 0.08389234 -0.15863552 -N 0.63438747 5.20492764 24.54753192 -0.34471888 0.66508145 0.51601393 -N 8.41603030 0.11459932 28.08518172 0.44366984 -0.75251415 -0.68474821 -50 -Lattice="11.5390723 0.0 0.0 0.0 11.5390723 0.0 0.0 0.0 32.6374251" Properties=species:S:1:pos:R:3:forces:R:3 energy=-116.60043564 stress="0.003848996365282626 -1.2402627614225141e-06 -0.00011270095796919022 -1.2402627614225141e-06 0.0038484786695496885 1.6978153124227638e-07 -0.00011270095796919022 1.6978153124227638e-07 0.0023599013684971132" free_energy=-116.60043564 dataset=OC2020-S2EF pbc="T T T" -Na 2.88476808 2.88476808 12.57900770 -0.00101330 -0.00537575 0.15417328 -Na 2.88476808 0.00000000 14.61884677 0.00049714 0.00002695 0.06029059 -Na 5.76953615 0.00000000 16.65868584 -0.05348768 -0.00038983 0.05383200 -Na 11.53459629 2.85889447 18.85242342 0.00890215 -0.00287344 -0.01421962 -Na 2.88476808 8.65430423 12.57900770 0.00051373 0.00535740 0.15425191 -Na 2.88476808 5.76953615 14.61884677 -0.00065803 0.00000693 0.05492183 -Na 5.76953615 5.76953615 16.65868584 -0.00182773 0.00013585 -0.00403474 -Na 11.53458914 8.68017771 18.85242473 0.00767268 0.00258516 -0.01403229 -Na 8.65430423 2.88476808 12.57900770 -0.00014142 -0.00376366 0.14667772 -Na 8.65430423 0.00000000 14.61884677 -0.00089310 -0.00003195 0.03077047 -Na 0.00000000 0.00000000 16.65868584 0.03292093 0.00024465 0.05303083 -Na 5.73193089 2.85691933 18.87295562 0.00088084 -0.00737677 -0.01910406 -Na 8.65430423 8.65430423 12.57900770 0.00168308 0.00370849 0.14664176 -Na 8.65430423 5.76953615 14.61884677 -0.00053275 0.00004836 0.05034118 -Na 0.00000000 5.76953615 16.65868584 -0.00117923 -0.00011206 -0.00805763 -Na 5.73191935 8.68215897 18.87294877 -0.00019607 0.00775983 -0.01947669 -Ag 1.22704545 0.00000104 19.75309886 0.10031939 0.00007179 -0.07171996 -Ag 4.43227698 11.53906538 19.87348918 -0.09079780 0.00008392 -0.10628376 -Ag 0.00000000 1.44238404 13.59892723 0.00727109 -0.16471526 0.12920016 -Ag 0.00000000 4.32715211 13.59892723 0.00405637 0.14471499 0.13611147 -Ag 4.32715211 2.88476808 15.63876630 -0.01287051 -0.02182116 -0.00807806 -Ag 1.44238404 2.88476808 15.63876630 0.00945650 -0.01511170 -0.01973646 -Ag 2.88199581 4.30960615 17.65336587 -0.00131020 0.01039448 -0.02957855 -Ag 2.88071751 1.40910189 17.68594585 0.00091352 0.00144164 -0.04426510 -Ag 1.38806374 5.76954827 19.59338435 0.03046813 -0.00151389 -0.13564967 -Ag 4.37427838 5.76954734 19.59478646 -0.03147096 0.00118668 -0.13382804 -Ag 0.00000000 7.21192019 13.59892723 -0.00480981 -0.14541739 0.13477479 -Ag 0.00000000 10.09668826 13.59892723 0.00547608 0.16522248 0.12689269 -Ag 4.32715211 8.65430423 15.63876630 -0.01303205 0.02070826 -0.01120696 -Ag 1.44238404 8.65430423 15.63876630 0.00892791 0.01604537 -0.01679836 -Ag 2.87992974 10.13001541 17.68548077 0.00414886 -0.00095424 -0.04346780 -Ag 2.88199304 7.22940465 17.65330778 0.00298493 -0.01059766 -0.03020219 -Ag 7.12649136 11.53907115 19.53969155 0.10801793 -0.00018861 -0.18788380 -Ag 10.05472873 0.00000277 19.54441125 0.00055611 0.00010773 -0.06850602 -Ag 5.76953615 1.44238404 13.59892723 -0.00711870 -0.16725450 0.12898088 -Ag 5.76953615 4.32715211 13.59892723 0.00430845 0.14915220 0.13577788 -Ag 10.09668826 2.88476808 15.63876630 0.04632538 0.03035269 -0.09266664 -Ag 7.21192019 2.88476808 15.63876630 -0.05338149 0.02741410 -0.09507708 -Ag 8.65077846 4.32127076 17.65122845 -0.00064047 0.02220734 -0.03313020 -Ag 8.65188448 1.44798060 17.61089055 -0.06214699 0.00808616 -0.04488172 -Ag 7.15198902 5.76954077 19.59176554 0.02986013 -0.00248912 -0.13203059 -Ag 10.15017648 5.76954215 19.59192873 -0.03543586 0.00252541 -0.13228189 -Ag 5.76953615 7.21192019 13.59892723 -0.00422459 -0.14893043 0.13739144 -Ag 5.76953615 10.09668826 13.59892723 -0.00876016 0.16722866 0.13247287 -Ag 10.09668826 8.65430423 15.63876630 0.04541505 -0.03251444 -0.09428570 -Ag 7.21192019 8.65430423 15.63876630 -0.05453235 -0.02486683 -0.09347926 -Ag 8.65188402 10.09109147 17.61089446 -0.06125932 -0.00810176 -0.04475645 -Ag 8.65077685 7.21780073 17.65122159 0.00069453 -0.02231541 -0.03319627 -H 2.70483840 11.53907218 22.28722618 0.02893688 -0.00005303 0.04706890 -O 2.77060153 11.53907195 21.32002980 0.01051280 -0.00004861 -0.23168709 -54 -Lattice="15.36320227 0.0 1.90557072 3.78171133 8.64077852 0.95278536 0.0 0.0 31.44191681" Properties=species:S:1:pos:R:3:forces:R:3 energy=-157.45712812 stress="0.003245627587177934 2.2977797529973794e-05 -0.00019012214137034548 2.2977797529973794e-05 0.0038403955407411224 -0.00023729826978136868 -0.00019012214137034548 -0.00023729826978136868 0.002973970764609475" free_energy=-157.47220569 dataset=OC2020-S2EF pbc="T T T" -Na 0.47763798 0.36003247 11.87011758 0.33042312 -0.03373285 0.06608984 -Na 7.68652521 7.08063792 16.63404433 -0.01661289 0.05618177 0.03605239 -Na 3.66557585 5.11667450 19.57060611 -0.01308482 0.03944060 -0.04121166 -Na 4.31843855 0.36003247 12.34651026 -0.34094635 -0.03533894 -0.01915962 -Na 3.84572464 7.08063792 16.15765165 -0.03041834 0.02336830 0.09857234 -Na 7.30037516 5.46431290 19.71285413 -0.01844876 -0.04282747 0.08179976 -Na 6.89628333 7.92379921 21.92459417 0.03416441 0.32926852 -0.05824136 -Na 4.08208161 3.72033523 14.25208112 -0.05121354 0.04380119 -0.02572130 -Na 7.50925751 1.80016216 18.06322251 0.14515866 0.15271790 0.00219732 -Na 6.87120370 0.00531278 21.62683812 0.03226705 0.02344915 0.02853191 -Na 7.92288218 3.72033523 14.72847380 0.05895458 0.03978203 -0.01079864 -Na 3.66845694 1.80016216 17.58682983 -0.03794977 -0.14142622 -0.23723956 -Na 8.15923912 0.36003247 12.82290294 0.33081520 -0.02214457 0.06583137 -Na 15.36812634 7.08063792 17.58682969 -0.01326776 0.01441027 0.10599356 -Na 11.46299644 5.08920408 21.55189631 -0.14796833 -0.04725051 0.04335573 -Na 12.00003968 0.36003247 13.29929562 -0.33280509 -0.02570539 -0.01010546 -Na 11.52732577 7.08063792 17.11043701 0.07484029 -0.05692114 0.03976215 -Na 14.89640356 5.03649343 20.90375124 0.06270891 0.05951046 -0.04150670 -Na 10.83276148 0.52868932 22.13320902 -0.07952572 0.13251929 0.04787754 -Na 11.76368275 3.72033523 15.20486648 -0.05821486 0.03050299 -0.02830302 -Na 15.19085864 1.80016216 19.01600787 0.29479840 0.02717527 -0.17388730 -Na 14.80301397 0.28601634 22.33971818 -0.01706671 0.05492020 -0.00868157 -Na 15.60448331 3.72033523 15.68125916 0.05866504 0.02561233 -0.01761934 -Na 11.35005808 1.80016216 18.53961519 -0.31351126 0.04525699 -0.08769564 -Tl 2.07304754 1.08009731 14.72847356 0.00931173 0.07464025 -0.18155120 -Tl 9.56423106 7.91975213 19.55760581 -0.03835791 0.00699741 -0.05035738 -Tl 6.32747274 3.00027030 11.87011752 0.00048612 0.46977429 0.11781272 -Tl 5.67749117 4.44040008 17.11043710 0.02427114 -0.03937874 -0.21838249 -Tl 1.83239864 2.39301807 20.18141372 0.18370889 -0.03625321 -0.13978436 -Tl 9.93191637 6.36057307 14.25208105 -0.00790179 -0.41648268 -0.07862017 -Tl 9.75464867 1.08009731 15.68125892 0.03728336 0.14188916 -0.27183012 -Tl 16.88955371 7.99497192 20.66035933 0.05277736 0.01016653 -0.08901216 -Tl 14.00907387 3.00027030 12.82290288 -0.00054285 0.47028581 0.09184556 -Tl 13.35909230 4.44040008 18.06322246 -0.16677221 -0.04272253 0.15096694 -Tl 8.65536135 2.86114729 21.11754363 0.17231746 0.00982394 0.03926202 -Tl 17.61351751 6.36057307 15.20486641 0.03995082 -0.39626195 -0.10550053 -Sb 9.51829174 4.44040008 17.58682978 -0.04367294 0.03622678 -0.06419714 -Sb 5.05443020 2.21287694 20.34255473 0.02343591 -0.00019596 -0.08529336 -Sb 6.09111580 6.36057307 13.77568837 -0.06321422 -0.16556669 0.23998007 -Sb 5.91384810 1.08009731 15.20486624 0.01817536 -0.02280523 -0.08871295 -Sb 5.22338739 7.86732438 19.16450691 0.02548838 0.08434437 -0.06230045 -Sb 2.48667217 3.00027030 11.39372484 -0.10019096 -0.17396131 0.59189982 -Sb 17.19989287 4.44040008 18.53961514 0.04336918 0.02382104 0.07154632 -Sb 13.02886662 2.46606177 20.99578064 0.03205326 -0.15598592 0.03155744 -Sb 13.77271694 6.36057307 14.72847373 -0.02305965 -0.10634557 0.20527147 -Sb 13.59544924 1.08009731 16.15765160 -0.01780665 -0.04894113 -0.15558820 -Sb 12.94728261 7.81408085 20.49996074 -0.02802084 0.05788382 -0.07499264 -Sb 10.16827331 3.00027030 12.34651020 -0.07921671 -0.20577214 0.61663216 -N 7.10524462 5.30682244 22.75266513 -0.03236696 0.75060061 -0.13888184 -N 10.65532503 3.14033499 24.25061180 -0.39191809 -0.09640117 -0.78486087 -O 10.24025909 1.98693492 23.84575948 0.20243453 0.71521655 0.04489406 -O 10.50004495 4.10838603 23.42238393 0.05642259 -0.72816160 0.41009977 -O 8.00117982 5.88579530 21.94389956 -0.55006116 -0.38834606 0.39483979 -O 6.23834757 6.09583603 23.21937584 0.66985540 -0.52065882 -0.27263505 -76 -Lattice="7.8238206 0.0 3.33259937 -0.0 8.70934026 -0.0 0.0 0.0 35.88488619" Properties=species:S:1:pos:R:3:forces:R:3 energy=-663.05674825 stress="0.0208021585369023 2.773312843487474e-05 0.003135176474795806 2.773312843487474e-05 0.010576327721933017 -7.511847223179754e-05 0.003135176474795806 -7.511847223179754e-05 0.009186676268344659" free_energy=-663.05674825 dataset=OC2020-S2EF pbc="T T T" -Re 2.76165626 0.72577833 18.38772199 -0.31657077 -0.01420251 -0.27173932 -Re 1.22526711 2.18054097 19.85715316 0.19289615 -0.02698599 0.05685974 -Re 2.76165626 0.72577833 13.26130942 2.25885529 0.00821892 -3.02190506 -Re 1.15025404 2.17733506 14.79244935 0.34507649 -0.00063197 0.99503150 -Re 2.76165626 3.62889180 18.38772199 -0.27413858 0.29014739 -0.09141600 -Re 1.21289014 5.09258144 19.84964082 0.12171122 -0.03252650 0.07886194 -Re 2.76165626 3.62889180 13.26130942 2.23875804 -0.04114175 -3.02845168 -Re 1.15025404 5.08044846 14.79244935 0.40396525 0.02349388 0.92527632 -Re 2.76165626 6.53200519 18.38772199 -0.20017293 -0.17604206 -0.16760501 -Re 1.21415220 7.97751844 19.85491736 0.19068126 0.02701166 0.02981132 -Re 2.76165626 6.53200519 13.26130942 2.23826029 0.02736988 -3.02583129 -Re 1.15025404 7.98356193 14.79244935 0.33089069 -0.01870234 1.00038059 -Re 6.67356656 0.72577833 20.05402167 -0.08170378 -0.02522485 -0.60401797 -Re 5.26072297 2.11113136 21.59680953 -0.01057888 0.15341068 0.34441015 -Re 6.67356656 0.72577833 14.92760910 2.27236170 0.01194185 -3.06353524 -Re 5.06216434 2.17733506 16.45874903 0.40763311 0.11906687 0.93172752 -Re 6.67356656 3.62889180 20.05402167 0.00201549 -0.52918834 -0.71043010 -Re 5.21957945 5.07819099 21.54669141 -0.02221273 -0.03238041 0.13071582 -Re 6.67356656 3.62889180 14.92760910 2.25613466 -0.06420480 -3.01262675 -Re 5.06216434 5.08044846 16.45874903 0.40730491 0.02148703 0.97054397 -Re 6.67356656 6.53200519 20.05402167 0.06310819 0.36227563 -0.80139058 -Re 5.26720156 8.02970646 21.60117174 -0.06422301 -0.01277266 0.35855966 -Re 6.67356656 6.53200519 14.92760910 2.24966054 0.05543623 -3.00645191 -Re 5.06216434 7.98356193 16.45874903 0.40315841 -0.14672067 0.93454272 -H 5.83542077 1.48169567 24.76453003 -0.13521215 -0.11024732 -0.02067385 -H 4.12083541 0.99237707 24.92471088 0.14028745 -0.04075809 -0.07424416 -H 5.40385233 8.44953507 24.84679469 -0.07654074 0.10906488 -0.05106247 -C 5.08825373 0.72382970 24.45734743 -0.04766355 0.06350307 0.01633024 -N 1.35130674 2.17733506 17.84736079 0.27287903 0.01848237 -0.25931435 -N 2.36352887 0.72234415 20.54904775 -0.19586311 0.01500632 -0.22451950 -N 0.43214779 2.17733506 16.81586175 0.08705027 -0.03101064 0.36944493 -N 3.47976251 0.72577833 16.36430922 -0.37738988 0.00044975 -0.09097967 -N 1.35130674 2.17733506 12.72094858 -1.57531083 -0.00147072 -2.15163052 -N 2.56060356 0.72577833 15.33281018 0.06154173 0.00338951 0.43421350 -N 0.43214779 2.17733506 11.68944954 -0.00498457 -0.01944513 2.18917755 -N 3.47976251 0.72577833 11.23789701 -0.88235454 -0.00045753 1.73761836 -N 1.35130674 5.08044846 17.84736079 0.17799347 0.00240549 -0.26954089 -N 2.40335611 3.66870978 20.51899314 -0.21831420 -0.02201090 -0.22978773 -N 0.43214779 5.08044846 16.81586175 0.05057272 0.00342511 0.68264577 -N 3.47976251 3.62889180 16.36430922 -0.35883334 -0.03045868 -0.19676708 -N 1.35130674 5.08044846 12.72094858 -1.58464797 -0.00129316 -2.07917766 -N 2.56060356 3.62889180 15.33281018 0.11496946 0.01248559 0.42557213 -N 0.43214779 5.08044846 11.68944954 0.00057317 -0.00079020 2.12651104 -N 3.47976251 3.62889180 11.23789701 -0.88719512 -0.00223125 1.74324058 -N 1.35130674 7.98356193 17.84736079 0.24032974 -0.03297291 -0.25437597 -N 2.41895946 6.50962985 20.50935742 -0.19598895 -0.00724262 -0.20401011 -N 0.43214779 7.98356193 16.81586175 0.09589518 0.03123281 0.34481449 -N 3.47976251 6.53200519 16.36430922 -0.33937008 0.02240327 -0.21828360 -N 1.35130674 7.98356193 12.72094858 -1.57061889 0.00382516 -2.15080752 -N 2.56060356 6.53200519 15.33281018 0.11951416 -0.01387838 0.43309957 -N 0.43214779 7.98356193 11.68944954 -0.00779947 0.01895409 2.18531367 -N 3.47976251 6.53200519 11.23789701 -0.88753199 0.00228849 1.74259878 -N 5.26321704 2.17733506 19.51366048 0.17368180 0.36422038 0.47977452 -N 4.94993672 0.70869957 23.00195512 0.10476980 0.00416828 -0.12359726 -N 4.34405809 2.17733506 18.48216144 0.09264637 -0.14720417 0.62888590 -N 7.39167281 0.72577833 18.03060891 -0.33135497 -0.00049246 -0.68716418 -N 5.26321704 2.17733506 14.38724827 -1.60243838 -0.01518554 -2.17092142 -N 6.47251386 0.72577833 16.99910987 0.14323901 0.00081597 0.60426012 -N 4.34405809 2.17733506 13.35574922 0.03866668 0.00295488 2.18573378 -N 7.39167281 0.72577833 12.90419670 -0.91283686 0.00153909 1.72199503 -N 5.26321704 5.08044846 19.51366048 0.53711958 0.01546463 0.12125092 -N 6.43915035 3.57334851 22.22406461 -0.17770531 -0.05419905 -0.16777703 -N 4.34405809 5.08044846 18.48216144 -0.20706848 -0.01010274 0.54169741 -N 7.39167281 3.62889180 18.03060891 -0.38052277 0.10849694 -0.21051587 -N 5.26321704 5.08044846 14.38724827 -1.56735483 -0.00235047 -2.12252925 -N 6.47251386 3.62889180 16.99910987 0.08927547 -0.00667337 0.42282538 -N 4.34405809 5.08044846 13.35574922 0.01563253 0.00129748 2.13579106 -N 7.39167281 3.62889180 12.90419670 -0.89099600 0.00366324 1.73978033 -N 5.26321704 7.98356193 19.51366048 0.23070454 -0.36511957 0.50786518 -N 6.45397234 6.56233756 22.21561041 -0.13000981 0.04764256 -0.09796863 -N 4.34405809 7.98356193 18.48216144 0.07526349 0.15504631 0.63823636 -N 7.39167281 6.53200519 18.03060891 -0.37301489 -0.09568034 -0.22783980 -N 5.26321704 7.98356193 14.38724827 -1.59666814 0.01573822 -2.16941769 -N 6.47251386 6.53200519 16.99910987 0.09573344 0.00964914 0.42656678 -N 4.34405809 7.98356193 13.35574922 0.03425617 -0.00086132 2.17884137 -N 7.39167281 6.53200519 12.90419670 -0.88987645 -0.00461166 1.73750111 -78 -Lattice="8.80440045 0.0 -0.43939394 -4.00200021 9.62847703 -1.16045355 0.0 0.0 29.92391746" Properties=species:S:1:pos:R:3:forces:R:3 energy=-687.79990812 stress="0.015309688040356156 0.0005802723482107623 -0.0034782092671015465 0.0005802723482107623 0.016808733038778844 -4.22597041555832e-05 -0.0034782092671015465 -4.22597041555832e-05 0.012491229337753672" free_energy=-687.79990812 dataset=OC2020-S2EF pbc="T T T" -Re -1.29824862 5.85930253 10.47096914 -0.20691709 0.36812705 3.29588837 -Re 2.70375163 5.85930253 11.63142252 1.47025768 0.14740766 1.00777120 -Re 5.50034879 1.04506402 12.44234738 -0.39132003 -0.37236897 -2.63715034 -Re 1.49834863 1.04506402 11.28189370 -0.25334891 -0.24875897 3.10427850 -Re -0.90285154 3.76917450 12.08181758 -0.47861681 -0.22963488 -0.79497822 -Re 3.89954875 3.76917450 10.48196995 0.83119313 1.49867968 3.69700210 -Re 1.10295150 8.58341301 9.67104539 -2.37606078 2.61423628 3.44704897 -Re 5.10495175 8.58341301 10.83149878 1.74379116 0.31743682 1.31155777 -Re -2.09864865 5.85930253 13.23127015 0.50649962 -0.09204449 -0.07119453 -Re 1.90335160 5.85930253 14.39172353 -0.19037895 -0.17349823 -1.88410053 -Re 4.69994876 1.04506402 15.20264839 -0.44312171 0.21101103 0.04346193 -Re 0.69794859 1.04506402 14.04219470 0.34795081 -0.19014798 -1.61471195 -Re 7.10114888 3.76917450 14.40272465 -0.43391479 0.30330340 -0.56061102 -Re 3.09914872 3.76917450 13.24227096 0.28619864 -0.12433356 0.07829142 -Re 0.30255147 8.58341301 12.43134640 0.51671100 -0.05325040 0.54954060 -Re 4.30455172 8.58341301 13.59179979 0.62158628 -1.80511646 -1.36804926 -Re 5.90535176 5.85930253 15.55217722 0.29931350 1.09922830 -0.86667971 -Re 1.16026428 5.90593055 17.22134665 -0.11521684 -0.00351809 1.23174853 -Re 4.06412654 1.15486688 17.79874340 -0.53584422 -0.35474611 0.31402504 -Re -0.10245153 1.04506402 16.80249602 2.61827364 1.13089446 5.95062634 -Re 6.34317738 3.84281059 17.14584168 0.07764840 -0.21661475 0.44183734 -Re 2.29874860 3.76917450 16.00257227 -1.28336830 0.86715037 0.78212648 -Re -0.49784857 8.58341301 15.19164741 1.32117981 0.09591007 -2.52113465 -Re 3.48577734 8.50534648 16.17422717 -0.48542826 0.19379204 0.37543075 -H 5.90199592 6.66479598 18.41343928 -0.12595416 -0.17810562 0.30701318 -H -0.22019162 8.15944874 18.82472914 -0.25303122 -0.04257449 0.88679202 -C -2.01617971 7.69057272 17.55773862 -0.32573629 0.62178826 -0.18209540 -C -0.94578665 8.60523230 18.15205263 1.05275469 0.00032738 -0.87300712 -N 5.67656283 6.48802831 10.99724798 -0.47539703 -1.04218383 -1.88646504 -N 0.87416254 6.48802831 12.59709561 -0.02776740 -0.18765984 -0.73536040 -N 7.32993782 1.67378980 11.47667449 0.81111682 0.51434562 1.10956049 -N 2.52753763 1.67378980 13.07652181 0.21075810 -0.10428045 -0.63135704 -N 0.92673746 3.14044872 11.11614480 0.63538956 -0.81702309 1.10743067 -N 4.92873772 3.14044872 12.27659818 -0.14744568 0.39375457 -0.67135919 -N -0.72663753 7.95468723 10.63671829 -0.23077924 0.34475628 -1.37991734 -N 3.27536272 7.95468723 11.79717167 -0.17409462 -0.04379534 -1.03987737 -N -0.25626156 5.72806860 12.26930805 -0.41032012 -0.12088816 -0.61424935 -N 4.54613863 5.72806860 10.66946073 -1.29454080 -1.33894849 0.10878475 -N -0.34403846 0.91383009 12.24385579 -0.75134438 0.74733007 -1.38547558 -N 4.45836182 0.91383009 10.64400817 1.09090666 -1.80454186 0.87840973 -N 6.05916191 3.90040843 12.60438543 0.40126489 -0.04612771 -0.50963093 -N 2.05716166 3.90040843 11.44393205 -0.69650128 -0.56489849 -1.66863752 -N -1.85706169 8.71464694 10.30893092 -0.90950513 0.59757119 0.28797617 -N 2.14493856 8.71464694 11.46938431 -0.28897626 -0.21811140 -0.95289042 -N 4.87616280 6.48802831 13.75754899 -0.52012143 -0.35340710 -0.62898843 -N 0.07376251 6.48802831 15.35739661 -0.07421881 -0.26075424 0.65302825 -N 6.52953779 1.67378980 14.23697550 0.34526712 -0.03898814 -0.24714617 -N 1.72713750 1.67378980 15.83682313 0.09186480 0.03442659 -0.22658270 -N 0.12633743 3.14044872 13.87644581 0.74090939 0.33710357 0.49705062 -N 4.12833768 3.14044872 15.03689919 0.24286626 -0.09870788 0.04660189 -N -1.52703756 7.95468723 13.39701929 -0.67917473 0.02288341 -0.32741601 -N 2.47496269 7.95468723 14.55747268 -0.46418146 0.03586587 -0.81750593 -N -1.05666168 5.72806860 15.02960936 0.07090845 0.39741767 0.01189684 -N 3.74573860 5.72806860 13.42976174 0.28511592 0.27438289 0.08389476 -N 7.65996195 0.91383009 14.56476286 -0.28014942 0.61033734 -1.14597110 -N 3.65796179 0.91383009 13.40430918 0.35134118 0.18507341 -0.02965785 -N 5.25876188 3.90040843 15.36468644 -0.10572121 0.03704218 0.18263950 -N 1.25676162 3.90040843 14.20423306 -0.07097873 -0.41176738 -0.43476825 -N -2.65746173 8.71464694 13.06923193 -0.38968500 -0.25988424 -0.35640667 -N 1.34453844 8.71464694 14.22968562 -0.34755316 -0.22030679 -0.46696827 -N 4.07606634 6.50931899 16.36020493 -0.10252761 -0.12755211 -0.08079555 -N 0.97860384 5.95203256 18.93570664 0.36290151 -0.14585343 -1.36608414 -N 5.88214838 1.55745045 16.98433363 0.09894492 -0.32364038 0.22484788 -N 0.40896584 1.63496133 18.40244501 -0.30280110 -0.45478975 -1.17413053 -N -0.64871474 3.32565267 16.75295684 0.20633813 0.14008594 -0.08626294 -N 3.23384842 3.17302263 17.80651380 0.50562384 -0.07501588 -0.32093966 -N -2.31145222 7.96156582 16.17115076 -0.16315618 -0.14137364 0.38635047 -N 1.70428723 8.00566318 17.14472627 0.17058748 0.09132926 -0.49863498 -N 6.50314596 5.10879837 18.32052653 -0.28327483 -0.74251746 -0.31798732 -N 2.96248327 5.72005376 16.27090171 0.20373117 0.12902522 0.05350068 -N 6.84746817 0.69499050 17.12625048 -0.06756390 -0.05372680 0.01822449 -N 2.85756176 0.91383009 16.16461018 -0.01111308 -0.26611287 0.23620407 -N 4.50104951 3.11813982 18.03593314 -0.66535965 -0.40470888 0.00350432 -N 0.47369826 4.04925717 16.79879909 -0.01387673 -0.23436298 -0.03676541 -N -3.45786176 8.71464694 15.82953294 -0.43509292 0.56509400 0.31614832 -N 0.59798011 8.73535664 16.85875341 -0.46227730 -0.06078497 0.91973690 -O -3.00464896 7.62331357 18.51681837 0.05761219 0.22724338 -0.18490861 -O 2.82459553 0.27770559 19.29826901 0.16695077 -0.10693466 -0.35337792 -56 -Lattice="10.00016304 0.0 0.0 0.0 10.13184811 -0.09597037 0.0 0.0 33.12861997" Properties=species:S:1:pos:R:3:forces:R:3 energy=-322.99571562 stress="0.007658465247029525 -0.00012037078028494973 0.00011493678512675499 -0.00012037078028494973 0.0057845925035233175 -0.0002476978223548424 0.00011493678512675499 -0.0002476978223548424 0.003869606683503043" free_energy=-322.99571562 dataset=OC2020-S2EF pbc="T T T" -Nb 2.53263799 8.77727240 20.32938125 -0.03208970 -0.01265790 -0.05842294 -Nb 2.50004076 3.34361038 19.05239171 -0.32634719 0.02150782 0.04820516 -Nb 0.00000000 8.40953444 19.00440652 0.23370909 0.28101202 -0.03383618 -Nb 9.99439645 3.61574068 20.35945763 0.03872094 -0.06106173 -0.05197819 -Nb 7.50012228 7.91399862 17.65055226 0.28620274 0.12603592 0.08234314 -Nb 8.79730513 1.73249121 21.61109928 0.07821938 -0.06475756 -0.14638575 -Nb 5.00990318 9.11579041 21.52627425 0.03733007 -0.04819896 0.00316190 -Nb 5.00008152 2.84807456 17.69853744 -0.24726917 0.06692220 -0.18247948 -Nb 2.50004076 7.06967787 14.89783124 0.03667570 -0.18746950 0.22269735 -Nb 2.50004076 1.65496910 13.54695033 0.87131667 -0.08550151 0.48629077 -Nb 0.00000000 6.72089316 13.49896514 -0.84182596 -0.00441788 0.43418571 -Nb 0.00000000 2.00375382 14.94581642 -0.07282546 -0.10812094 0.16763093 -Nb 7.50012228 6.22535723 12.14511055 -0.10092980 0.43193306 0.58190775 -Nb 7.50012228 2.49928974 16.29967102 0.09963625 -0.05071926 0.17730303 -Nb 5.00008152 7.56521380 16.25168583 0.03084062 0.07122012 0.27605635 -Nb 5.00008152 1.15943318 12.19309573 0.06429367 0.46516221 0.42826548 -Sn 9.18826630 0.14072012 17.02309682 -0.21333032 -0.07850733 -0.17241503 -Sn 0.85339311 0.99419226 19.59292975 0.04241124 0.02115881 0.04642978 -Sn 3.31193750 5.20664418 16.97511164 0.12278022 0.00323674 0.18388290 -Sn 1.84635580 6.04105263 19.97570941 0.01900230 0.00728064 -0.04909949 -Sn 2.01460005 2.38186882 22.13157143 -0.10629593 -0.04165951 -0.10803071 -Sn 2.50004076 8.73395389 17.39905362 0.06835587 -0.19928067 -0.14196559 -Sn 0.00000000 3.66802983 17.44703881 -0.02161209 -0.04817659 -0.33090879 -Sn 0.43139963 9.58473429 22.14797154 0.05979092 -0.00233192 -0.20243774 -Sn 4.20810771 1.14158086 19.98642781 0.01092112 -0.03070918 0.01176698 -Sn 5.81197826 0.14072012 17.02309682 0.10149237 0.10878587 0.07410833 -Sn 8.50799931 5.96482780 19.58306318 0.00059712 0.01841819 -0.04114447 -Sn 6.68822554 5.20664418 16.97511164 -0.20638906 0.03855501 0.01069913 -Sn 7.41051782 2.61528471 19.27433733 0.02309664 -0.02571476 -0.00253792 -Sn 7.47142271 9.59748340 20.13926289 0.04651358 0.00232918 0.02490202 -Sn 4.96862051 4.52108929 20.15922171 0.00071835 -0.04222013 -0.09719741 -Sn 4.98314554 7.54235766 19.19253612 0.00274573 0.05643386 -0.01968407 -Sn 9.18826630 8.58392685 11.42168474 0.06322132 0.04798112 0.16862318 -Sn 0.81189674 9.42824759 14.17440576 0.01594807 -0.05183736 -0.35661952 -Sn 3.31193750 3.51800279 11.46966993 -0.07344356 0.07083496 0.17241255 -Sn 1.68814402 4.36232354 14.22239095 0.00977383 -0.13433023 -0.39589141 -Sn 2.50004076 1.67933447 16.55116965 0.10589286 0.08587424 -0.13704204 -Sn 2.50004076 7.04531250 11.89361191 0.17623981 -0.19044217 -0.04430678 -Sn 0.00000000 1.97938844 11.94159710 -0.18408036 -0.17058902 -0.00640486 -Sn 0.00000000 6.74525853 16.50318447 -0.05753713 0.11754220 0.03172082 -Sn 4.18818478 9.42824759 14.17440576 -0.21475150 -0.00193682 -0.41561061 -Sn 5.81197826 8.58392685 11.42168474 0.18686132 -0.23958584 0.44722387 -Sn 8.31201902 4.36232354 14.22239095 0.19844528 -0.03493664 -0.46686446 -Sn 6.68822554 3.51800279 11.46966993 -0.14908529 -0.29067813 0.48410725 -Sn 7.50012228 0.83501373 13.79844863 -0.17522699 0.38701544 -0.36234386 -Sn 7.50012228 7.88963324 14.64633293 0.15583664 -0.33280714 -0.11356480 -Sn 5.00008152 2.82370919 14.69431812 -0.14524991 -0.38418172 -0.18550029 -Sn 5.00008152 5.90093778 13.75046345 0.12729067 0.38849649 -0.39315530 -H 6.39677799 8.18162085 25.06062254 -0.05289378 -0.00853783 -0.09964325 -H 7.56284780 8.15952541 23.70423903 -0.23263317 -0.03955017 0.07907033 -H 7.35092115 5.89254537 24.76979412 -0.15425011 0.10504736 -0.13515928 -H 5.59804997 5.86237496 24.39394517 0.15543457 0.07138655 -0.05242283 -H 6.79888745 5.83886593 23.06404581 -0.06822558 0.13848560 0.22603461 -C 6.57071153 7.78437246 24.04292066 0.23922726 -0.09855184 0.03905140 -C 6.57645722 6.25594680 24.06629450 -0.01956733 -0.11138297 -0.03780906 -O 5.56605595 8.29448214 23.17536093 -0.01368283 0.04819759 -0.06721859 -53 -Lattice="8.2773062 0.0 0.38551237 2.74378007 10.08632122 0.45748148 0.0 0.0 29.68448515" Properties=species:S:1:pos:R:3:forces:R:3 energy=-557.44211432 stress="0.016627486441974176 -0.00019545508649579217 0.0004546096357568321 -0.00019545508649579217 0.02274630025608722 0.0018699975465276744 0.0004546096357568321 0.0018699975465276744 0.00649958310763537" free_energy=-557.44211432 dataset=OC2020-S2EF pbc="T T T" -Re 2.00818116 3.13985061 16.25146945 -0.05739491 -0.00580043 0.31555194 -Re 0.57226192 1.54137103 17.93007426 0.06130953 0.02464157 0.04384166 -Re 2.02750455 0.46718932 15.83657709 -0.04441521 -0.13769855 1.15087443 -Re 2.20854313 0.97849611 11.94951222 -0.03988363 -0.40104789 0.78585604 -Re 2.11942609 4.40403865 13.86293844 0.03323003 0.28820736 -0.64918532 -Re 3.59975664 3.34899543 11.76336090 0.02779548 0.13947665 0.61279113 -Re 3.38007120 8.18301122 16.48021019 0.09460275 0.28054976 0.10416928 -Re 1.92462004 6.64725686 18.09290251 -0.04546338 -0.14738550 0.00710363 -Re 3.39939458 5.51034993 16.06531783 -0.02055339 -0.17483786 0.20840285 -Re 3.58043317 6.02165672 12.17825296 -0.04093516 -0.43222111 0.79975161 -Re 3.49131613 9.44719926 14.09167918 0.01801056 0.25287642 -0.72619689 -Re 4.97164667 8.39215604 11.99210164 -0.00340972 0.14037641 0.60622202 -Re 4.76728320 3.13985061 16.37997357 0.09013282 0.54955672 -0.11312681 -Re 3.28315173 1.54762617 18.05620521 -0.05802343 -0.02742890 0.02597851 -Re 4.78660658 0.46718932 15.96508121 -0.01217477 -0.39401283 0.01182103 -Re 4.96764517 0.97849611 12.07801634 -0.07477113 -0.39760149 0.85734877 -Re 4.87852813 4.40403865 13.99144256 0.02156298 0.23880161 -0.63645749 -Re 6.35885867 3.34899543 11.89186502 -0.10729345 0.21166127 0.61111856 -Re 6.13917323 8.18301122 16.60871431 -0.11272659 0.35097592 0.06825484 -Re 4.68102229 6.61000555 18.21110864 0.08372670 -0.08325955 -0.03543627 -Re 6.15849662 5.51034993 16.19382195 -0.02032079 -0.44771060 0.37786672 -Re 6.33953521 6.02165672 12.30675708 -0.03089323 -0.37704168 0.76061841 -Re 6.25041817 9.44719926 14.22018330 0.07922180 0.22143191 -0.70039408 -Re 7.73074871 8.39215604 12.12060576 -0.04755793 0.14871408 0.58664615 -Re 7.52638524 3.13985061 16.50847770 -0.06135557 0.49704189 -0.13215705 -Re 6.06655421 1.61867451 18.08960296 0.02395790 -0.03563900 0.05712558 -Re 7.54570871 0.46718932 16.09358534 -0.03578601 -0.34620015 0.01386319 -Re 7.72674729 0.97849611 12.20652047 0.02225861 -0.42396258 0.87928276 -Re 7.63763017 4.40403865 14.11994668 0.07003136 0.24032560 -0.66953981 -Re 9.11796071 3.34899543 12.02036915 -0.04394462 0.11558083 0.60048899 -Re 8.89827527 8.18301122 16.73721844 -0.03199448 0.39401088 0.17229459 -Re 7.44424746 6.63141266 18.34499282 -0.03578663 -0.05668136 0.00040564 -Re 8.91759874 5.51034993 16.32232608 -0.03806645 -0.01080092 0.23064078 -Re 9.09863733 6.02165672 12.43526121 -0.05464168 -0.41472497 0.88559021 -Re 9.00952021 9.44719926 14.34868742 0.03321334 0.39849000 -0.67855499 -Re 10.48985075 8.39215604 12.24910989 -0.03299865 0.14998869 0.56838797 -H 1.76847414 0.28516098 21.42168580 0.00188176 -0.22736291 0.01065365 -H 0.88641573 1.81320173 21.30873146 0.08486149 -0.10481647 -0.14590108 -H 2.66218263 1.81066885 21.39255714 -0.05456919 -0.09902896 -0.14620779 -Ru 3.29365054 4.36488062 18.36062019 -0.02578699 -0.18484189 0.06075748 -Ru 0.72732145 2.07524264 14.06822299 0.11352371 0.05527468 -1.06923696 -Ru 4.66393851 9.22411747 18.65238435 -0.01062420 0.16874674 -0.07238074 -Ru 2.09921149 7.11840325 14.29696373 0.02382252 0.19140217 -1.20257361 -Ru 6.05554383 4.32079442 18.50306754 0.00064217 -0.06023135 0.05242446 -Ru 3.48642349 2.07524264 14.19672711 0.00337978 0.05260917 -1.10086787 -Ru 7.46016911 9.39542415 18.71308518 0.05297937 -0.23155697 0.04322847 -Ru 4.85831353 7.11840325 14.42546785 0.02115527 0.19075893 -1.15351614 -Ru 8.80281522 4.38738754 18.61403663 0.03000262 -0.16037388 0.12897472 -Ru 6.24552561 2.07524264 14.32523124 0.05278712 0.19856033 -1.09668849 -Ru 10.14268222 9.40476641 18.84031762 -0.01325836 -0.23614235 0.01071689 -Ru 7.61741565 7.11840325 14.55397198 0.13709688 0.14418730 -1.20624619 -C 1.86292608 1.19422487 19.45978640 -0.00231271 -0.33419956 -0.15328211 -C 1.79223376 1.27955827 20.96233308 -0.02424428 0.30836282 0.03889672 -36 -Lattice="9.46027717 0.0 -0.0 0.0 11.0633504 2.72827147 0.0 0.0 34.18436319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-119.18667444 stress="0.00205018473453935 -7.57875557685831e-05 0.0004098536837169158 -7.57875557685831e-05 0.0020464623733947823 -0.00019083314912392963 0.0004098536837169158 -0.00019083314912392963 0.0017733203275562364" free_energy=-119.18667444 dataset=OC2020-S2EF pbc="T T T" -Sb 2.36506929 0.07234801 13.85667692 0.00008057 -0.23623501 -0.00357263 -Sb 2.36506929 5.60402321 20.91820629 0.00385668 -0.34953067 -0.40102842 -Sb 7.09520788 5.58814586 15.20054412 0.00014083 0.18980409 0.82376512 -Sb 7.09520788 0.05647066 19.53380236 -0.09832070 0.23012858 0.17162629 -Sb 2.36506929 5.47520454 15.32172312 0.00033885 -0.33507600 -0.07118911 -Sb 2.36506929 11.00687974 22.38325283 0.06691528 -0.35296743 -0.22651357 -Sb 7.09520788 10.99100239 16.66559031 -0.00098749 0.16737099 1.29095555 -Sb 7.09520788 5.45932719 20.99884856 -0.02614433 0.46012577 0.39000147 -H 1.46286139 9.11955215 29.57077445 -0.43803580 0.35984092 -0.17481591 -H 9.31804427 10.21953650 29.86584387 0.60770325 -0.42747055 0.39258122 -C 0.54161582 10.33071210 28.03306345 0.04076130 -0.20532485 -0.12931538 -C 0.68056137 9.82644913 29.23073448 -0.62123638 0.59881772 -0.35452444 -Cl 5.36466189 5.76242914 22.68791892 0.17377816 -0.06283683 -0.26948911 -Cl 5.36466189 0.23075394 15.62638921 0.48705643 -0.09167553 -0.56777153 -Cl 4.09561528 3.90783590 14.62302083 -0.05701711 0.20474107 0.01602632 -Cl 4.09561528 9.43951110 21.68455055 -0.14018034 0.23069302 0.06968967 -Cl 8.82575386 7.15551450 15.89924640 -0.19098629 -0.24838549 -0.18786449 -Cl 8.82575386 1.62383930 20.23250465 -0.10356152 -0.15514953 -0.01235772 -Cl 0.63452331 5.30092126 19.22913627 0.19544599 0.05017972 0.27547739 -Cl 0.54897411 10.63199557 26.50962518 0.04433257 -0.26874182 0.63449471 -Cl 5.22564529 1.47632689 25.02986305 -0.20361366 -0.19873511 0.00545929 -Cl 7.09520788 7.71984737 20.19090081 0.00115601 -0.33334348 0.11493411 -Cl 2.29586689 9.19033126 25.37469095 0.31229026 0.17924448 -0.32976819 -Cl 2.36506929 1.26921621 17.65366039 -0.00144365 -0.14707919 0.14704573 -Cl 7.09520788 4.26245888 17.20186506 -0.00060918 0.27185353 -0.45883014 -Cl 7.08278341 9.81947302 24.23987265 0.02474144 0.04133440 0.00404598 -Cl 2.36506929 8.87517823 17.39289614 -0.00007906 0.20688140 -0.15742982 -Cl 2.36506929 3.34350303 21.72615404 0.00282594 0.27000222 -0.08294787 -Cl 8.82575386 5.76242914 22.68791892 -0.15585117 -0.06265382 -0.25197007 -Cl 8.82575386 0.23075394 15.62638921 -0.48608011 -0.09142696 -0.56693155 -Cl 0.63452331 3.90783590 14.62302083 0.05669951 0.20446485 0.01597903 -Cl 0.63452331 9.43951110 21.68455055 0.11774688 0.22093769 0.05931349 -Cl 5.36466189 7.15551450 15.89924640 0.19106545 -0.24856362 -0.18776734 -Cl 5.36466189 1.62383930 20.23250465 0.18398022 -0.18912312 -0.08589008 -Cl 4.09561528 5.30092126 19.22913627 -0.20012644 0.04946039 0.27912345 -Cl 3.98285928 0.02160064 24.27778280 0.21335760 0.06843816 -0.17054143 -75 -Lattice="10.28833158 0.0 0.80303352 2.93147844 12.53636345 1.0613635 0.0 0.0 29.21933208" Properties=species:S:1:pos:R:3:forces:R:3 energy=-625.76192388 stress="0.016437339765231457 -0.0026213636845499027 -0.001101991226858876 -0.0026213636845499027 0.018319509827414905 -0.0005288629536841636 -0.001101991226858876 -0.0005288629536841636 0.010207103297908766" free_energy=-625.76192388 dataset=OC2020-S2EF pbc="T T T" -Ir 4.20232834 5.19950049 16.69691130 -0.06119350 0.01198195 0.10473839 -Ir 4.81797298 3.12071782 18.32317958 0.09316950 0.09391230 -0.13495415 -Ir 1.20733532 1.03686933 17.05527267 -0.33463384 -0.36771485 -0.28868270 -Ir 5.09256406 5.22348481 14.09968716 -0.03955861 -0.33854928 -0.43992696 -Ir 5.69517093 3.13409086 15.77883205 0.20079089 0.00056365 -0.14896280 -Ir 2.08891497 1.04469691 14.47316034 -0.05409583 -0.14251221 -0.31114958 -Ir 6.02786692 5.22348481 11.51638732 -0.43389756 0.60826249 2.51172992 -Ir 1.48630800 3.13409086 12.79401545 0.32161169 -0.51353545 -0.52464967 -Ir 3.02421784 1.04469691 11.88986050 -0.03684591 -0.47128673 0.90683163 -Ir 5.66615199 11.46714992 17.22511242 -0.02940518 0.01206356 0.05508620 -Ir 6.25463436 9.40007308 18.84031615 -0.06510120 0.01462591 -0.07834126 -Ir 2.62433493 7.24962153 17.57477131 -0.00148168 -0.02791238 0.11332390 -Ir 6.55830328 11.49166654 14.63036891 0.00189513 -0.37662703 -0.47765438 -Ir 7.16091015 9.40227259 16.30951380 0.02235593 0.02753906 -0.24936680 -Ir 3.55465419 7.31287864 15.00384209 -0.07150771 -0.10661722 -0.22792622 -Ir 7.49360614 11.49166654 12.04706907 -0.40857629 0.63051718 2.52750720 -Ir 2.95204722 9.40227259 13.32469720 0.32433729 -0.46926327 -0.53158553 -Ir 4.48995706 7.31287864 12.42054225 -0.01694905 -0.48297245 0.89201007 -Ir 9.33551481 5.19348329 17.11070734 -0.02190068 0.12895526 0.01872136 -Ir 9.93235741 3.10550770 18.69384556 0.06367207 0.04379492 -0.07153306 -Ir 6.32120901 0.99601546 17.46949332 -0.17077669 -0.19346647 -0.12583752 -Ir 10.23672985 5.22348481 14.50120392 -0.02422936 -0.35639487 -0.44037303 -Ir 10.83933672 3.13409086 16.18034881 0.07007642 -0.02176627 -0.25805000 -Ir 7.23308076 1.04469691 14.87467710 0.05122954 -0.11322762 -0.09834903 -Ir 11.17203271 5.22348481 11.91790408 -0.42987034 0.61170589 2.53804807 -Ir 6.63047379 3.13409086 13.19553221 0.36564658 -0.50277360 -0.49488284 -Ir 8.16838363 1.04469691 12.29137726 -0.01114345 -0.44884696 0.94434163 -Ir 10.79530282 11.46394087 17.62541445 0.00054966 0.12141004 0.02558769 -Ir 11.39062969 9.36861747 19.27438180 0.23428573 0.06673469 -0.15358589 -Ir 7.75814963 7.24535026 17.98203731 -0.12828607 -0.18792924 -0.14034242 -Ir 11.70246907 11.49166654 15.03188567 0.02049829 -0.43094573 -0.49312349 -Ir 12.30507594 9.40227259 16.71103056 0.17870796 -0.13050743 0.00604008 -Ir 8.69881998 7.31287864 15.40535885 -0.16305976 -0.02276903 -0.16113360 -Ir 12.63777193 11.49166654 12.44858583 -0.45646717 0.57345175 2.52829155 -Ir 8.09621301 9.40227259 13.72621396 0.36025227 -0.44362560 -0.45460643 -Ir 9.63412285 7.31287864 12.82205901 0.01919770 -0.48756569 0.85492609 -Ru 3.69369686 0.77846517 17.85029066 0.20738291 -0.21929026 -0.03967330 -Ru 1.56378906 4.85939998 17.18483506 0.05351290 0.10421351 0.15205243 -Ru 2.20265639 2.75347019 18.63348495 -0.02921942 0.17590634 0.37412722 -Ru 4.60554854 0.69646469 15.38432604 0.19318551 0.18732317 -0.19718378 -Ru 2.46503181 4.87525247 14.60933609 -0.03110348 0.49948113 -0.47669532 -Ru 3.06763868 2.78585852 16.28848098 0.44341860 0.34720162 -0.43046655 -Ru 0.39668562 0.69646469 12.39950944 0.16362954 -0.19096058 -0.54472459 -Ru 3.40033467 4.87525247 12.02603624 -0.22940241 -0.15036870 0.08419229 -Ru 4.00294164 2.78585852 13.70518114 -0.11724396 0.40818788 -0.67020957 -Ru 5.12613758 7.03932303 18.38146314 0.17596497 -0.30778273 0.06306524 -Ru 3.06471297 11.12835006 17.70207516 0.07878034 0.12975463 -0.06725645 -Ru 3.71001385 8.88908376 19.30768757 -0.35607707 0.45192095 0.06378512 -Ru 6.07128776 6.96464642 15.91500779 0.24232837 0.09194207 -0.35166339 -Ru 3.93077103 11.14343419 15.14001784 -0.18572052 0.42724242 -0.21110414 -Ru 4.53337790 9.05404024 16.81916273 -0.12822739 0.23652954 0.08259588 -Ru 1.86242484 6.96464642 12.93019119 0.18580177 -0.23338060 -0.61898873 -Ru 4.86607389 11.14343419 12.55671799 -0.20936177 -0.16271055 0.01815717 -Ru 5.46868086 9.05404024 14.23586289 -0.13801570 0.38350640 -0.61389998 -Ru 8.85871479 0.70922144 18.38824041 0.13284488 -0.46282790 0.32261154 -Ru 6.72315433 4.84486144 17.58432394 -0.01214411 0.12823458 0.17096031 -Ru 7.33623438 2.71171784 19.06163835 -0.11594574 0.20659112 0.14206915 -Ru 9.74971433 0.69646469 15.78584280 0.19802256 0.11702333 -0.03766415 -Ru 7.60919760 4.87525247 15.01085285 -0.03754525 0.41419334 -0.45421032 -Ru 8.21180447 2.78585852 16.68999774 0.13618174 0.32130005 -0.67826139 -Ru 5.54085141 0.69646469 12.80102620 0.15549421 -0.24121266 -0.66368118 -Ru 8.54450046 4.87525247 12.42755300 -0.18205982 -0.14480143 0.01686643 -Ru 9.14710743 2.78585852 14.10669790 -0.17185810 0.38838264 -0.59199051 -Ru 10.28368233 7.07273758 18.79290585 0.10007609 -0.20359453 -0.03278544 -Ru 8.16987055 11.15602020 18.12227326 0.02411391 0.01683260 0.15007174 -Ru 8.72988274 8.98688369 19.55576845 -0.05807195 0.12267635 0.13816524 -Ru 11.21545355 6.96464642 16.31652455 0.07328636 0.21951609 -0.22477384 -Ru 9.07493682 11.14343419 15.54153460 -0.12659693 0.46990574 -0.46465419 -Ru 9.67754369 9.05404024 17.22067949 0.21557361 0.06833039 -0.35588227 -Ru 7.00659063 6.96464642 13.33170795 0.14947524 -0.31082884 -0.57752070 -Ru 10.01023968 11.14343419 12.95823475 -0.19564745 -0.16246263 0.06837358 -Ru 10.61284665 9.05404024 14.63737965 -0.15348687 0.46873307 -0.63746552 -N 12.23595908 11.82381648 20.65783384 -0.69563264 -0.97587395 0.33000476 -N 11.97155923 10.54492426 20.82925224 0.57778286 0.92238694 -0.13104422 -O 2.42863953 9.84507788 20.92302448 0.29720745 0.15007017 -0.82746495 -111 -Lattice="9.58068676 0.0 -0.0 -0.0 30.33214306 -13.00681621 0.0 0.0 39.02044863" Properties=species:S:1:pos:R:3:forces:R:3 energy=-406.18853117 stress="0.0044335135139178285 6.158546986582018e-06 9.996588261288404e-07 6.158546986582018e-06 0.004355574747130901 -0.000942519994609573 9.996588261288404e-07 -0.000942519994609573 0.0035677093247970582" free_energy=-406.21418535 dataset=OC2020-S2EF pbc="T T T" -Sr 2.39517169 26.06750532 2.85317663 0.00076730 -0.10876395 0.17751198 -Sr 2.39517169 10.90143379 15.85999297 0.00017709 -0.02955735 0.33960795 -Sr 2.39579348 15.03864043 16.85758768 0.00044564 0.01632168 -0.06311491 -Sr 2.39517169 30.12035767 3.96800620 -0.00060646 -0.06964235 -0.16705520 -Sr 2.39517169 18.48446956 7.05645871 0.00091218 -0.53618738 0.05109624 -Sr 2.39517169 3.31839803 20.06327505 -0.00073186 0.09322832 -0.20983105 -Sr 2.38213544 29.38157343 12.23074410 -0.02354705 -0.01593075 -0.15642004 -Sr 2.39517169 14.42752055 12.44503738 0.00043802 0.06233738 0.16019033 -Sr 2.39517169 22.53732190 5.94162941 0.00050773 0.62331557 -0.13897997 -Sr 2.39517169 7.37125037 18.94844536 -0.00024159 -0.13660156 -0.51158477 -Sr 2.39794338 22.14454552 14.66471209 0.00241628 -0.01403963 -0.08535000 -Sr 2.39517169 7.10786758 14.70992990 0.00022346 -0.11366805 0.05414244 -Sr 2.39517169 26.06340866 9.35658487 -0.03437795 -0.20082487 -0.17882292 -Sr 2.39517169 10.89733713 9.35658474 -0.00005528 0.14209764 0.72195892 -Sr 2.39517169 18.48037290 13.55986695 0.00174776 -0.23897820 0.08533886 -Sr 2.39517169 3.31430137 13.55986682 -0.00033085 -0.02141286 0.15608352 -Sr 2.39517169 14.69090334 8.20652192 -0.00024748 0.52655248 -0.35820834 -Sr 2.39517169 29.85697487 8.20652166 -0.02637663 0.32780391 -0.22214414 -Sr 2.39517169 22.01055631 10.47141417 0.00687703 -0.02091659 -0.13500608 -Sr 2.39517169 6.84448478 10.47141444 0.00010617 -0.16046348 1.02795418 -Sr 7.18551507 26.06750532 2.85317663 -0.00084458 -0.10409140 0.18923066 -Sr 7.18551507 10.90143379 15.85999297 -0.00013610 -0.00929395 0.38189873 -Sr 7.18497012 15.13951604 16.79773279 0.00029204 0.02930463 -0.04899148 -Sr 7.18551507 30.12035767 3.96800620 0.00076844 -0.07957965 -0.16448295 -Sr 7.18551507 18.48446956 7.05645871 -0.00075919 -0.53663042 0.05223989 -Sr 7.18551507 3.31839803 20.06327505 0.00073398 0.11047409 -0.11206453 -Sr 7.19961133 29.53899331 12.37381817 0.02908212 -0.07970687 0.09149317 -Sr 7.18551507 14.42752055 12.44503738 -0.00069253 0.05672676 0.14698562 -Sr 7.18551507 22.53732190 5.94162941 -0.00002867 0.62496770 -0.14483221 -Sr 7.18551507 7.37125037 18.94844536 0.00013576 0.09759899 -0.01452192 -Sr 7.18319999 22.06319502 14.71714178 -0.00133047 -0.01798197 -0.12496248 -Sr 7.18551507 7.10786758 14.70992990 -0.00022197 -0.07939260 0.05827461 -Sr 7.18551507 26.06340866 9.35658487 0.03459530 -0.21541045 -0.16977986 -Sr 7.18551507 10.89733713 9.35658474 0.00007770 0.14425207 0.71854339 -Sr 7.18551507 18.48037290 13.55986695 -0.00157163 -0.30281724 0.03986061 -Sr 7.18551507 3.31430137 13.55986682 0.00037863 -0.02255214 0.14347891 -Sr 7.18551507 14.69090334 8.20652192 0.00010825 0.52243193 -0.35788464 -Sr 7.18551507 29.85697487 8.20652166 0.02760576 0.28646207 -0.21184527 -Sr 7.18551507 22.01055631 10.47141417 -0.00691738 0.06174908 -0.11722893 -Sr 7.18551507 6.84448478 10.47141444 -0.00007405 -0.16470037 1.02696017 -In 0.00000000 25.51222994 5.99108158 0.00145854 -0.08440398 -0.31185973 -In 0.09654027 10.40288741 19.10958303 0.02405333 -0.04415482 -0.01618434 -In 0.04979016 17.87873666 17.20870174 -0.04025487 -0.00744250 -0.09704947 -In 0.00000000 2.76312265 16.92537023 0.03265792 -0.16247063 -0.25154097 -In 0.00000000 19.03564858 10.42196226 0.00018871 -0.24049940 -0.11076942 -In 0.03004446 3.64043469 23.04373444 -0.02327569 0.01199378 -0.09072275 -In 9.53163154 26.55866734 12.51768539 -0.10492419 0.17204488 -0.08584964 -In 0.00000000 11.45261281 12.49448943 -0.00265241 0.01268707 0.15607264 -In 4.79034338 25.51222994 5.99108158 -0.00159772 -0.08588764 -0.31374035 -In 4.69367272 10.40277821 19.10964975 -0.02419701 -0.04424917 -0.01648251 -In 4.74129592 17.87541862 17.21175015 0.03719104 -0.00974042 -0.09577902 -In 4.79034338 2.76312265 16.92537023 -0.03317148 -0.15946283 -0.25647224 -In 4.79034338 19.03564858 10.42196226 -0.00027575 -0.23965814 -0.10849013 -In 4.76033485 3.64146022 23.04441612 0.02089513 0.01384139 -0.08803783 -In 4.83100678 26.46951875 12.42875831 0.08862734 0.06510136 -0.20616800 -In 4.79034338 11.45261281 12.49448943 0.00275582 0.01297862 0.15659972 -Sb 0.00000000 28.42060200 10.19857435 -0.06694819 -0.18690201 0.22428770 -Sb 0.00000000 13.25453047 10.19857422 0.00003051 -0.30293585 -0.41226806 -Sb 2.39517169 17.35065071 10.32486677 -0.00102707 0.16992938 0.02957042 -Sb 2.39540785 2.14907207 23.73009333 0.00182792 -0.07271799 -0.10169775 -Sb 0.00000000 28.41998262 2.01186403 -0.00040442 0.66980149 0.09001080 -Sb 0.00000000 13.25391109 15.01867998 -0.01373381 0.09636054 -0.22228681 -Sb 0.00000000 20.83694685 7.89777145 0.01907901 -0.09607905 -0.13604819 -Sb 0.05643226 5.78534792 20.98987674 0.03973284 -0.09511075 -0.06351648 -Sb 2.39517169 27.19722781 6.08817668 0.00405392 -0.01838958 0.30745282 -Sb 2.39514419 12.20554062 19.05452427 -0.00004815 -0.14002799 -0.10919963 -Sb 2.39608272 19.58555395 16.77542297 0.00032769 -0.12426506 -0.04699146 -Sb 2.39517169 4.44812051 16.82827500 0.00076198 0.00537512 0.04567321 -Sb 0.00000000 16.12727621 6.21446923 -0.00175674 0.32496914 0.48091925 -Sb 0.00000000 0.96120468 19.22128557 -0.01937971 0.11951299 0.32550243 -Sb 0.00000000 23.71031198 3.69516612 -0.00035975 0.16073181 0.34597466 -Sb 0.00000000 8.54424045 16.70198246 0.00339893 0.15797272 0.11792557 -Sb 0.00000000 16.12789560 14.40117955 0.01033430 -0.24669188 -0.01665403 -Sb 0.00000000 0.96182407 14.40117981 -0.00456174 -0.51290511 0.32433814 -Sb 2.40327436 25.35805469 13.31473164 -0.00550568 -0.15451811 -0.16718262 -Sb 2.39517169 9.76761495 12.59158466 -0.00008436 -0.02686831 -0.48466145 -Sb 0.00000000 23.71093136 8.51527213 0.04590970 -0.01437261 0.16371887 -Sb 0.87724916 8.44222041 21.80136797 0.08141491 0.01944626 -0.18754815 -Sb 0.00000000 20.83756624 12.71787746 0.01225509 0.21227131 0.07246023 -Sb 0.00000000 5.67149471 12.71787733 -0.00595923 -0.01645144 -0.70597601 -Sb 4.79034338 28.42060200 10.19857435 0.06585253 -0.19935508 0.40367397 -Sb 4.79034338 13.25453047 10.19857422 -0.00005600 -0.30264455 -0.41317265 -Sb 7.18551507 17.35065071 10.32486677 0.00139233 0.15718660 0.04774956 -Sb 7.18469142 2.16398699 23.59683200 0.00126480 0.00489138 -0.10702494 -Sb 4.79034338 28.41998262 2.01186403 -0.00005360 0.66982097 0.09090731 -Sb 4.79034338 13.25391109 15.01867998 0.01330922 0.09644057 -0.22277267 -Sb 4.79034338 20.83694685 7.89777145 -0.01909266 -0.10728769 -0.13878178 -Sb 4.73380861 5.78543558 20.98991094 -0.03955098 -0.09457160 -0.06379988 -Sb 7.18551507 27.19722781 6.08817668 -0.00331036 -0.02595860 0.25813441 -Sb 7.18541821 11.95929306 19.18540717 0.00005071 -0.05406819 -0.07694722 -Sb 7.18469985 19.46284314 16.80818233 0.00164689 -0.08634521 -0.05770430 -Sb 7.18551507 4.44812051 16.82827500 -0.00033006 0.05676445 0.13835775 -Sb 4.79034338 16.12727621 6.21446923 0.00176610 0.32553152 0.48014097 -Sb 4.79034338 0.96120468 19.22128557 0.01917665 0.11430755 0.33120292 -Sb 4.79034338 23.71031198 3.69516612 0.00017524 0.16038539 0.34500325 -Sb 4.79034338 8.54424045 16.70198246 -0.00348507 0.15811529 0.11776321 -Sb 4.79034338 16.12789560 14.40117955 -0.01021221 -0.24742537 -0.01891656 -Sb 4.79034338 0.96182407 14.40117981 0.00466821 -0.51395402 0.32610867 -Sb 7.19021842 24.86986583 12.68943650 0.02859268 -0.00956047 0.03050347 -Sb 7.18551507 9.76761495 12.59158466 0.00024460 -0.03418042 -0.48309908 -Sb 4.79034338 23.71093136 8.51527213 -0.04560589 -0.00998113 0.16780349 -Sb 3.91290481 8.44259440 21.80138397 -0.08147917 0.01813422 -0.18765694 -Sb 4.79034338 20.83756624 12.71787746 -0.01315698 0.20024939 0.06108268 -Sb 4.79034338 5.67149471 12.71787733 0.00593343 -0.01618235 -0.70641994 -H 7.18075922 29.35792983 16.92158577 0.00012887 0.04102108 -0.11088958 -H 7.18057891 26.61016071 15.40144938 0.00324172 0.10561943 0.07951684 -H 8.07696712 26.94174745 16.93317667 -0.19531171 0.09108570 -0.10667502 -H 6.29791302 26.93453143 16.94470955 0.27124121 0.11598318 -0.15095336 -C 7.17927517 28.67737057 16.04414491 -0.00273272 -0.07365153 -0.21704014 -C 7.18421104 27.20887414 16.32659274 -0.08648290 -0.01187760 0.11181325 -O 7.18626677 29.16842431 14.88352277 -0.00396648 -0.11378568 0.00502441 -76 -Lattice="11.3144272 -0.0 -0.96515988 -2.51293898 14.19043476 0.96515988 0.0 0.0 30.42397374" Properties=species:S:1:pos:R:3:forces:R:3 energy=-172.60818902 stress="0.009436688623287144 -0.0014171459753708573 -0.0009325183819334385 -0.0014171459753708573 0.008905437293720871 0.000795491828712122 -0.0009325183819334385 0.000795491828712122 0.0041752352538135355" free_energy=-172.60818902 dataset=OC2020-S2EF pbc="T T T" -Cd -0.72286618 5.23205133 14.22771471 -0.16470073 -0.07812027 -0.35252820 -Cd 1.24622289 0.50190631 11.78121404 -0.04328375 -0.29709646 0.07944994 -Cd 3.09028516 2.86697882 12.76317441 0.00132413 0.00181152 -0.22335475 -Cd 0.40857654 5.23205133 17.17359610 0.13836888 -0.09544930 0.07400022 -Cd 2.37766561 0.50190631 14.72709543 0.04542379 -0.06465340 0.23786493 -Cd 4.22172788 2.86697882 15.70905579 0.02450294 0.01170059 0.28762725 -Cd 1.46139666 5.26342169 20.19305691 0.03457895 -0.04149684 -0.20104758 -Cd 3.69603448 0.48586530 17.89614445 0.01687344 -0.03284785 -0.02080553 -Cd -0.29649572 2.79540383 19.68148428 -0.08904229 -0.03731658 -0.02093453 -Cd -1.97933567 12.32726871 14.71029465 -0.18417274 -0.09451791 -0.30797475 -Cd -0.01024660 7.59712369 12.26379398 -0.08664693 -0.27328247 0.10345315 -Cd 1.83381567 9.96219620 13.24575435 -0.01827375 0.00782409 -0.23809400 -Cd -0.84789295 12.32726871 17.65617604 -0.01836873 -0.17503161 0.02489116 -Cd 1.12119612 7.59712369 15.20967537 -0.01540097 -0.07939221 0.19299116 -Cd 2.96525839 9.96219620 16.19163573 -0.04473497 0.09044129 0.34355085 -Cd -0.06235416 12.27580979 20.65339649 -0.02255138 -0.12636146 -0.18629297 -Cd 2.33817236 7.65726545 18.34768258 0.00406266 0.03108971 0.01042419 -Cd -1.63801996 9.57068225 20.44786726 -0.02444797 0.03855014 -0.07566367 -Cd 4.93434742 5.23205133 13.74513477 -0.17208560 -0.08046059 -0.34989622 -Cd 6.90343649 0.50190631 11.29863410 -0.03468122 -0.31253513 0.12073416 -Cd 8.74749876 2.86697882 12.28059447 0.01565040 0.04555728 -0.25142570 -Cd 6.06579014 5.23205133 16.69101616 0.19681339 -0.13239508 0.06023917 -Cd 8.03487921 0.50190631 14.24451549 0.07825783 -0.09604407 0.19719491 -Cd 9.87894148 2.86697882 15.22647585 0.01682717 -0.04298597 0.24518032 -Cd 6.65677851 5.22806850 19.78346299 -0.03389664 -0.08392135 -0.19060292 -Cd 9.35405107 0.42934963 17.32572427 0.03621169 -0.03315606 -0.00122634 -Cd 5.25626120 2.59109307 19.43655215 0.08837576 0.06330798 -0.05990593 -Cd 3.67787793 12.32726871 14.22771471 -0.16299273 -0.08924516 -0.30097529 -Cd 5.64696700 7.59712369 11.78121404 -0.03430998 -0.28639688 0.03307664 -Cd 7.49102927 9.96219620 12.76317441 0.00338566 0.01523523 -0.26165574 -Cd 4.80932065 12.32726871 17.17359610 0.02374080 -0.29095393 -0.07960551 -Cd 6.77840972 7.59712369 14.72709543 0.02563312 -0.05705606 0.21147164 -Cd 8.62247199 9.96219620 15.70905579 -0.01916257 0.02184802 0.30776774 -Cd 5.68060199 12.30307756 20.18678436 -0.00488903 -0.09542576 -0.16294955 -Cd 8.01308029 7.56151734 17.90606237 0.04483601 -0.01707979 -0.00759034 -Cd 3.99123679 9.76105303 19.92230705 -0.00790369 0.00356508 -0.13412492 -H 9.54068643 1.58070460 21.07402619 0.12406978 0.24296725 -0.23241428 -Au 4.14463355 0.10772754 12.35822422 0.03633583 0.05366311 0.00339158 -Au 0.33148222 2.47280004 13.82276483 -0.06144182 0.14221201 -0.18879093 -Au 1.04410177 4.83787255 11.85884381 0.13604990 0.23537812 0.84788578 -Au 5.27607627 0.10772754 15.30410561 -0.13494361 0.03805294 0.00973516 -Au 1.46292494 2.47280004 16.76864622 -0.03072504 0.10688564 -0.45993259 -Au 2.17554449 4.83787255 14.80472519 -0.00401718 0.00382732 0.14088465 -Au 0.90619931 0.32276811 18.65016014 -0.00991038 -0.09702964 -0.10572026 -Au 2.49820002 2.73081237 19.39699327 -0.01438349 0.08688565 -0.10787538 -Au 3.40042879 4.99310370 17.76165232 0.05554288 0.02630065 -0.03729066 -Au 2.88816406 7.20294492 12.84080416 0.03724274 0.03934565 0.02962864 -Au -0.92498727 9.56801742 14.30534477 -0.07311688 0.08609071 -0.26054260 -Au -0.21236772 11.93308993 12.34142375 0.09054716 0.24951830 0.83699011 -Au 4.01960678 7.20294492 15.78668555 -0.05871310 0.04822014 0.08976370 -Au 0.20645545 9.56801742 17.25122616 -0.07878418 0.13879021 -0.43223137 -Au 0.91907500 11.93308993 15.28730513 0.12752185 0.02776536 0.15446246 -Au -0.41376832 7.24590518 19.18932965 0.02005873 0.01334218 -0.13279283 -Au 1.12001206 9.76265158 19.97646565 0.01168756 0.02330356 -0.17996927 -Au 2.36863647 12.03157084 18.81701752 0.11895564 0.04145992 0.11778591 -Au 9.80184715 0.10772754 11.87564428 0.03881524 0.04762515 0.01039740 -Au 5.98869582 2.47280004 13.34018489 -0.03246599 0.15163246 -0.14556794 -Au 6.70131537 4.83787255 11.37626387 0.15842549 0.26067001 0.88039605 -Au 10.93328987 0.10772754 14.82152567 -0.09892954 0.01593022 -0.09912286 -Au 7.12013854 2.47280004 16.28606628 0.02700822 0.18040781 -0.10645744 -Au 7.83275809 4.83787255 14.32214525 0.04139733 0.02463470 0.07313252 -Au 6.59018275 0.23313905 18.14344983 -0.06802597 -0.07453007 -0.11228108 -Au 8.05222429 2.68802935 18.93909031 0.05895323 0.06853190 -0.04780298 -Au 9.06218256 4.91392988 17.28242124 0.05601754 0.01208274 -0.04037907 -Au 8.54537766 7.20294492 12.35822422 0.05618053 0.03937721 -0.00147031 -Au 4.73222633 9.56801742 13.82276483 -0.05416751 0.07222106 -0.22682132 -Au 5.44484588 11.93308993 11.85884381 0.07661098 0.25230055 0.81568246 -Au 9.67682038 7.20294492 15.30410561 -0.07464825 0.03943540 0.10591802 -Au 5.86366905 9.56801742 16.76864622 -0.04513689 0.21900595 -0.49259764 -Au 6.57628860 11.93308993 14.80472519 0.07236910 0.01135615 0.22486474 -Au 5.21723429 7.39790091 18.64627380 0.00873384 -0.01511957 -0.07801594 -Au 6.81772371 9.76719054 19.46592437 -0.04336582 0.03659311 -0.18595118 -Au 8.30515111 12.08146668 18.87470378 0.16531617 0.05929952 0.20804717 -C 9.66996851 3.61173768 21.41599581 -0.04425017 0.47231222 0.31567869 -C 9.55042408 2.57839887 20.61045866 -0.19810894 -0.34744039 0.01551387 -O 9.77083678 4.60335376 22.06157700 -0.00602595 -0.35101399 -0.30939395 -66 -Lattice="9.03342317 0.0 0.0 0.0 13.41663264 -1.89739838 0.0 0.0 32.25577253" Properties=species:S:1:pos:R:3:forces:R:3 energy=-428.73624765 stress="0.007498269650197108 -0.0 -0.0 -0.0 0.009655835592130494 0.001271270073197663 -0.0 0.001271270073197663 0.0034733170349354786" free_energy=-428.73624765 dataset=OC2020-S2EF pbc="T T T" -Hf 0.00000000 10.43515875 10.70975984 -0.00000000 -0.07660512 0.13938728 -Hf 0.00000000 3.27962125 13.87209027 -0.00000000 0.09844713 0.00947103 -Hf 4.51671140 8.59791473 19.40526855 -0.00000000 0.11672301 0.06798447 -Hf 0.00000000 9.54071653 15.13702263 -0.00000000 0.00566151 0.03780195 -Hf 4.51671159 2.38517917 18.29935337 -0.00000000 0.05886467 -0.01782937 -Hf 2.25835579 13.11848528 13.55585742 0.01350961 0.08501168 0.18251329 -Hf 2.25835579 5.96294778 16.71818785 0.01472305 -0.13076434 0.25430761 -Hf 2.25835579 6.85739000 12.29092506 0.00499585 -0.22058178 -0.72911273 -Hf 2.26145868 12.27460417 17.91370873 0.04175561 0.03189345 0.11884209 -Hf 2.25835579 0.59629472 11.02599270 0.01254728 0.81100830 1.61812553 -Hf 4.51671159 10.43515875 10.70975984 -0.00000000 -0.08237332 0.13733265 -Hf 4.51671159 3.27962125 13.87209027 -0.00000000 0.09526891 0.01474348 -Hf 9.03342290 8.83600119 19.28706405 -0.00000000 -1.51670484 1.18813469 -Hf 4.51671159 9.54071653 15.13702263 -0.00000000 0.03800948 0.23995921 -Hf 0.00000000 2.38517917 18.29935337 -0.00000000 -0.16971297 -0.15035766 -Hf 6.77506738 13.11848528 13.55585742 -0.01350961 0.08501168 0.18251329 -Hf 6.77506738 5.96294778 16.71818785 -0.01472305 -0.13076434 0.25430761 -Hf 6.77506738 6.85739000 12.29092506 -0.00499585 -0.22058178 -0.72911273 -Hf 6.77196440 12.27460511 17.91370892 -0.04175561 0.03189345 0.11884209 -Hf 6.77506738 0.59629472 11.02599270 -0.01254728 0.81100830 1.61812553 -Sn 0.00000000 0.14907368 13.23962425 -0.00000000 -0.30071538 -0.88198082 -Sn 4.51671159 6.41016896 14.50455661 -0.00000000 -0.08547765 -0.06563107 -Sn 0.00000000 7.30461104 10.07729351 -0.00000000 0.51720342 0.63679183 -Sn 0.00000000 12.67126410 15.76948866 -0.00000000 0.14707598 -0.16846810 -Sn 4.51671159 5.56039272 19.02509883 -0.00000000 -0.03723298 -0.11809614 -Sn 2.25835579 9.98793757 12.92339108 -0.00046163 -0.03018137 -0.17459448 -Sn 2.25835579 2.83240021 16.08572182 -0.00878773 0.02138244 -0.00934242 -Sn 2.25835579 3.72684243 11.65845903 -0.00100993 -0.49153692 -0.51742806 -Sn 2.25835579 9.09349549 17.35065418 0.19254996 0.66853792 -0.66303526 -Sn 2.21004496 1.92978860 20.61008216 -0.07195963 -0.15922299 -0.11894085 -Sn 4.51671159 0.14907368 13.23962425 -0.00000000 -0.30097206 -0.87653436 -Sn 0.00000000 6.41016896 14.50455661 -0.00000000 -0.09466001 -0.07421578 -Sn 4.51671159 7.30461104 10.07729351 -0.00000000 0.51421466 0.63241067 -Sn 4.51671159 12.67126410 15.76948866 -0.00000000 -0.15267010 0.05887245 -Sn 9.03342308 5.49964234 18.97425639 -0.00000000 0.04822737 -0.07146059 -Sn 6.77506738 9.98793757 12.92339108 0.00046163 -0.03018137 -0.17459448 -Sn 6.77506738 2.83240021 16.08572182 0.00878773 0.02138244 -0.00934242 -Sn 6.77506738 3.72684243 11.65845903 0.00100993 -0.49153692 -0.51742806 -Sn 6.77506738 9.09349549 17.35065418 -0.19254996 0.66853792 -0.66303526 -Sn 6.82337785 1.92978900 20.61008242 0.07195963 -0.15922299 -0.11894085 -H 0.00000000 6.46552800 23.76797339 -0.00000000 -1.23373189 0.06599056 -H 0.00000072 6.77723246 20.98149271 -0.00000000 -0.70754878 0.32675011 -H 9.03342308 4.00999362 23.60991268 -0.00000000 0.01402713 -0.62202437 -Pd 2.25835579 0.81990531 17.98312021 -0.00931485 -0.06899466 -0.04750691 -Pd 2.25491758 7.21274280 19.15454189 -0.21828452 -0.38683252 -0.02198148 -Pd 2.25835579 7.97544268 14.82078947 0.00687352 0.13486996 -0.02846183 -Pd 2.25835579 8.86988490 10.39352667 -0.00961848 0.21093192 0.41057258 -Pd 2.25835579 1.71434753 13.55585741 0.00018481 -0.48391384 -0.25283029 -Pd 0.00000000 11.55321143 13.23962425 -0.00000000 -0.23876286 -0.15616586 -Pd 4.51671159 4.39767406 16.40195499 -0.00000000 0.17904009 0.09092341 -Pd 4.51671159 5.29211615 11.97469189 -0.00000000 0.17922450 0.15560208 -Pd 0.00000027 10.74538618 17.72450227 -0.00000000 0.62259519 -0.67409770 -Pd 9.03342308 3.42039406 20.85695974 -0.00000000 -0.00441885 -0.18144404 -Pd 6.77506738 0.81990531 17.98312021 0.00931485 -0.06899466 -0.04750691 -Pd 6.77850577 7.21274280 19.15454285 0.21828452 -0.38683252 -0.02198148 -Pd 6.77506738 7.97544268 14.82078947 -0.00687352 0.13486996 -0.02846183 -Pd 6.77506738 8.86988490 10.39352667 0.00961848 0.21093192 0.41057258 -Pd 6.77506738 1.71434753 13.55585741 -0.00018481 -0.48391384 -0.25283029 -Pd 4.51671159 11.55321143 13.23962425 -0.00000000 -0.23781832 -0.16548508 -Pd 0.00000000 4.39767406 16.40195499 -0.00000000 0.12713896 -0.08511160 -Pd 0.00000000 5.29211615 11.97469189 -0.00000000 0.16929979 0.14556025 -Pd 4.51671159 10.67457802 17.78961698 -0.00000000 0.23192148 -0.38809845 -Pd 4.51671140 3.37859454 20.63991564 -0.00000000 -0.19441613 0.03251222 -C 0.00000000 5.86800954 22.81927996 -0.00000000 1.10687820 0.40008708 -C 9.03342299 4.52236878 22.61637057 -0.00000000 1.36514161 0.59927426 -O 9.03342272 6.98280412 21.95825225 -0.00000000 -0.18435632 -0.32484229 -153 -Lattice="18.08526063 0.0 -3.23668582 16.64252686 15.67713967 -2.96004748 0.0 0.0 43.42184725" Properties=species:S:1:pos:R:3:forces:R:3 energy=-374.16472307 stress="0.003377718692023995 -0.00013966465188355344 -7.482930311399537e-05 -0.00013966465188355344 0.0029343036522730915 7.802473109211906e-06 -7.482930311399537e-05 7.802473109211906e-06 0.0027898124413824926" free_energy=-374.19745064 dataset=OC2020-S2EF pbc="T T T" -K 23.24794220 14.27540272 24.62019234 0.01780717 0.07944630 -0.02671024 -K 14.56599532 10.35611780 20.74164476 -0.01890260 0.05499761 -0.07930176 -K 23.96930908 6.43683288 13.62641136 -0.00293264 0.05067555 -0.06095722 -K 15.28736221 2.51754796 9.74786378 0.28447226 0.03086603 -0.09485643 -K 10.75847841 9.24030679 21.48791840 0.00257761 -0.02297127 -0.02534825 -K 20.16179217 5.32102187 14.37268500 -0.01630410 -0.03226482 -0.00256777 -K 11.47984529 1.40173695 10.49413741 -0.21229012 -0.26327488 0.12325909 -K 19.44042528 13.15959171 25.36646598 -0.10626508 -0.07046478 0.11910123 -K 14.27876834 0.97446639 25.44979028 0.00427248 -0.28690838 -0.22312386 -K 22.23934833 12.73232114 18.61119522 0.02168488 0.03211920 -0.02121943 -K 13.55740146 8.81303622 14.73264763 0.03906186 0.04036007 -0.01973447 -K 22.96071521 4.89375131 7.61741423 0.40965667 0.17985295 -0.07008415 -K 21.17038603 6.86410345 20.38168212 -0.06677512 -0.08371892 -0.07001948 -K 12.48843916 2.94481853 16.50313454 -0.06835770 -0.06722872 -0.05968887 -K 20.44901915 14.70267328 9.66453948 -0.40176314 -0.00035048 -0.00037106 -K 11.76707228 10.78338836 27.49691552 -0.08497521 -0.13390906 -0.20104863 -K 22.49315309 4.46337275 23.48456948 0.02577995 0.04652673 -0.05781458 -K 13.81120622 0.54408783 19.60602189 0.01453286 -0.00636859 -0.00811074 -K 21.77178621 12.30194258 12.76742683 -0.01389260 -0.02636979 0.00791549 -K 13.08983934 8.38265767 8.88887925 0.20049388 0.23025945 -0.08807751 -K 12.95600128 3.37519709 22.34690292 -0.07109031 -0.03032584 -0.07456627 -K 20.91658127 15.13305184 15.50830786 -0.06029885 -0.03326556 -0.05320542 -K 12.23463440 11.21376692 11.62976028 -0.20357167 -0.03007196 -0.14062903 -K 21.13294477 7.44444952 26.38124163 -0.06761289 0.02368302 0.06222991 -K 9.19109486 2.23452449 23.42275284 -0.03671834 -0.06284076 -0.02386061 -K 17.15167485 13.99237924 16.58415778 -0.03134912 -0.06868366 -0.03361122 -K 26.55498860 10.07309432 9.46892438 0.01575912 -0.02972931 -0.28679917 -K 17.96039065 5.65488992 27.82859015 0.03789913 0.02965779 -0.04898540 -K 8.17279889 5.60404535 25.64540538 0.05069793 0.00104276 -0.06017064 -K 17.57611264 1.68476043 18.53017198 0.04324549 0.04409098 -0.01958628 -K 25.53669263 13.44261518 11.69157692 0.08241373 0.03787284 0.00084286 -K 16.52848376 10.98166436 30.45947622 0.06392862 0.01826820 -0.08448035 -K 11.85142126 4.29682713 26.03797110 -0.09958699 0.12536977 -0.10837009 -K 3.16947439 0.37754221 22.15942352 0.01428198 0.05042404 -0.01683842 -K 29.21531501 12.13539696 12.08414263 0.01794129 0.06835523 -0.02264636 -K 20.53336814 8.21611204 8.20559505 -0.09921192 0.14148001 0.02993176 -K 5.51247248 3.54174271 23.03018669 -0.06519454 -0.04049508 -0.06143269 -K 31.55831310 15.29959746 12.95490581 -0.06420915 -0.05876211 -0.06931803 -K 22.87636623 11.38031254 9.07635823 -0.01881153 -0.26464626 -0.05211897 -K 14.19441935 7.46102763 26.90873427 0.07275445 0.10252359 0.03429552 -K 14.35998668 6.68631261 22.34210354 -0.01069981 0.02207152 -0.05727746 -K 5.67803981 2.76702769 18.46355595 0.00921589 0.01102355 -0.01688230 -K 31.72388042 14.52488245 8.38827507 -0.00576713 -0.02943026 -0.03426828 -K 23.40414130 10.67489284 26.04948634 -0.01334609 -0.00683892 0.00128357 -K 3.00390707 1.15225722 26.72605468 0.00197813 0.01412206 -0.07769230 -K 29.04974768 12.91011198 16.65077380 -0.02049578 0.01430655 -0.06525074 -K 20.36780081 8.99082706 12.77222622 -0.05703705 0.05620344 -0.05960094 -K 11.68585394 5.07154214 8.89367864 -0.22346912 0.04117682 0.17582481 -K 7.23593942 6.34027095 29.25537889 0.01153116 0.05831715 -0.09828114 -K 16.75854940 2.26286797 22.32479884 0.05946205 0.02098568 -0.06138402 -K 24.71912938 14.02072272 15.48620378 0.05350954 0.02753217 -0.02358197 -K 16.03718251 10.10143780 11.60765620 0.14790323 -0.01410739 -0.18312521 -K 10.00865811 1.65641695 19.62812598 -0.02673154 -0.04547817 -0.08793486 -K 17.96923809 13.41427170 12.78953092 -0.03865792 -0.07912418 -0.08682157 -K 27.95834080 9.63948031 27.27082612 -0.00976778 0.01274078 -0.11254977 -K 18.69060498 5.57570187 23.50667356 -0.03123090 -0.04287702 -0.00055740 -K 2.19743265 0.62114019 31.03903449 0.01060011 -0.03310374 -0.06063166 -K 27.99886393 12.00450429 21.05991823 -0.00672692 0.03117738 -0.09949331 -K 19.31691706 8.08521937 17.18137065 -0.01061756 0.03501511 -0.09968638 -K 10.63497019 4.16593445 13.30282306 -0.00823901 0.04338478 -0.05722461 -K 15.41087043 7.59192030 17.93295911 -0.00855448 0.00289172 -0.01303722 -K 6.72892356 3.67263538 14.05441153 0.02246693 0.01550897 0.01318170 -K 32.93228408 15.62570862 25.75773201 -0.03633390 0.03030966 -0.06044745 -K 24.09281730 11.51120522 21.81150669 -0.00654454 0.02079392 -0.04634232 -K 5.64971483 1.76766005 29.88747100 -0.04027206 -0.03326745 -0.05704442 -K 31.67086716 13.55389920 19.96470738 -0.02587742 0.01543128 -0.03670077 -K 22.98892028 9.63461429 16.08615979 -0.03028317 0.01838017 -0.04082699 -K 14.30697341 5.71532937 12.20761221 -0.00240609 0.03481901 -0.02996047 -K 11.73886721 6.04252538 19.02816953 0.00309421 0.00516225 -0.04313149 -K 3.05692033 2.12324047 15.14962195 -0.02794577 -0.00438261 -0.02398222 -K 29.02757520 13.95672268 26.79231140 -0.02942665 0.02688785 -0.06171467 -K 20.42081408 9.96181030 22.90671711 0.05104709 0.00655951 -0.21723801 -K 25.06743147 8.14733361 19.65987460 0.00208797 0.02709491 -0.04924860 -K 16.38548459 4.22804869 15.78132702 0.00567573 0.03621936 -0.03908756 -K 7.70353772 0.30876377 11.90277944 0.29644680 0.13501416 -0.01382693 -K 15.66411771 12.06661853 26.77510800 0.01253239 0.08172470 -0.13718205 -K 27.02424977 15.36837590 23.21155032 -0.05070544 0.03375680 -0.01041951 -K 18.34230290 11.44909098 19.33300274 -0.00634913 -0.00264514 -0.06454673 -K 9.66035602 7.52980606 15.45445515 -0.00749081 -0.01602216 -0.06491913 -K 19.06366978 3.61052114 8.33922175 -0.24344619 -0.07403000 0.13033448 -K 9.87519885 3.02966870 29.10828054 0.05953930 -0.02229597 -0.05716354 -K 17.32948717 14.33748858 22.01608549 -0.01563544 -0.01996198 -0.05948298 -K 26.73280093 10.41820366 14.90085209 -0.01374392 -0.01900839 -0.05010302 -K 18.05085405 6.49891874 11.02230451 -0.05286651 0.04641576 -0.05545430 -K 7.99498656 5.25893601 20.21347767 -0.00721896 0.02029135 -0.04152484 -K 17.39830032 1.33965109 13.09824427 0.01089832 0.02824909 -0.03710401 -K 24.97935129 13.54840844 28.67108072 -0.07771817 -0.00878950 -0.06529403 -K 16.67693344 9.17822093 24.09202525 -0.01554116 -0.06322278 0.02922261 -Cd 25.92184955 14.33594705 18.92245881 0.01559720 -0.04001720 -0.03248559 -Cd 17.23990268 10.41666213 15.04391123 0.00777834 -0.04578564 -0.03386865 -Cd 8.55795580 6.49737721 11.16536365 -0.13534835 0.03516467 -0.15929856 -Cd 18.10602521 2.52943657 25.67302238 -0.00398575 0.00084039 -0.02524812 -Cd 26.16983169 9.17976246 23.94896611 0.12482285 0.00704171 0.00141210 -Cd 17.48788481 5.26047754 20.07041853 -0.04198999 -0.06993970 0.04857215 -Cd 8.80593794 1.34119262 16.19187095 0.02130050 -0.01089393 0.04484125 -Cd 16.76651793 13.09904738 9.35327588 -0.06399734 -0.10723730 -0.01357633 -Cd 22.77395351 15.67417324 21.26676300 -0.00216964 -0.00438258 -0.06139866 -Cd 14.09200664 11.75488832 17.38821542 -0.02638041 -0.00323556 -0.09864345 -Cd 23.49532039 7.83560341 10.27298202 0.06825109 0.08627405 -0.31829544 -Cd 14.72647418 3.43494063 27.69930558 -0.03673172 -0.05975441 -0.08556385 -Cd 11.23246710 7.84153626 24.84134774 -0.01600972 -0.07762506 -0.08012946 -Cd 20.63578085 3.92225135 17.72611434 0.02345770 -0.06577518 -0.08689439 -Cd 11.95383398 0.00296643 13.84756676 -0.05959948 -0.22130017 -0.20307690 -Cd 19.27618250 13.20545581 29.53171526 0.05769995 -0.01634170 -0.09632015 -Sb 15.54837279 4.40188262 25.17576876 0.12660978 0.03226876 0.19632387 -Sb 6.86642592 0.48259770 21.29722117 0.04346529 -0.07981539 0.22788454 -Sb 14.82700591 12.24045245 14.45862611 0.03874135 -0.07520323 0.26324368 -Sb 24.23031966 8.32116753 7.34339271 -0.03679927 -0.33076052 0.72118596 -Sb 19.90078158 3.43668722 20.65570364 -0.05176854 0.10189858 -0.05007036 -Sb 27.86136157 15.19454197 13.81710858 -0.05772659 0.13114612 0.09564985 -Sb 19.17941470 11.27525705 9.93856100 0.02381221 0.25554183 0.14868788 -Sb 10.49746783 7.35597214 27.77093704 -0.21252817 0.05277667 -0.06497346 -Sb 7.01309667 1.95262945 26.28249907 0.14612172 0.07015812 0.11925059 -Sb 14.97367665 13.71048420 19.44390401 -0.01053690 -0.03459360 0.03759568 -Sb 24.37699041 9.79119928 12.32867061 -0.03353658 -0.02726134 0.06704265 -Sb 15.69504354 5.87191436 8.45012303 -0.20719661 -0.29038866 0.37843783 -Sb 10.35079708 5.88594039 22.78565915 0.08172519 0.08627036 0.19660072 -Sb 19.75411084 1.96665547 15.67042574 0.08120351 0.10384144 0.20829320 -Sb 27.71469082 13.72451022 8.83183068 0.03931037 0.34626718 0.43892884 -Sb 17.99886218 9.33212309 27.38764731 0.09165503 0.00082712 0.14964842 -Sb 28.50211995 15.53800929 19.71715029 -0.07316515 -0.01060672 0.06691043 -Sb 19.82017308 11.61872437 15.83860271 -0.05224927 -0.00800582 0.10854643 -Sb 11.13822621 7.69943945 11.96005513 0.05233487 -0.16669507 0.07097788 -Sb 20.58596992 3.80257457 26.34750607 -0.07892012 -0.04323393 -0.08517324 -Sb 23.58956128 7.97770022 23.15427463 -0.01168962 0.11345522 0.30429763 -Sb 14.90761441 4.05841530 19.27572705 0.13962174 0.06043399 0.15982874 -Sb 6.22566754 0.13913038 15.39717947 0.07333951 0.01443519 -0.02729395 -Sb 14.18624752 11.89698513 8.55858441 0.45822194 0.05490367 0.44376230 -Sb 8.30870026 3.64124066 10.44129081 0.22458990 0.15760268 0.32431750 -Sb 34.35454088 15.39909541 22.07693355 -0.02836537 -0.00600659 0.13216219 -Sb 25.67259401 11.47981049 18.19838597 0.02283061 0.11396709 0.13155556 -Sb 16.99064713 7.56052557 14.31983839 0.03249159 0.10317393 0.17632059 -Sb 9.05519348 4.19732918 16.91594379 -0.01149840 -0.10680786 0.09123253 -Sb 0.37324661 0.27804426 13.03739621 0.07554265 0.01216603 0.24725459 -Sb 26.41908723 12.03589901 24.67303895 0.14550864 -0.10603353 0.20824433 -Sb 17.73714036 8.11661410 20.79449137 0.01712208 -0.04744426 0.15834050 -Sb 13.05187414 1.58879455 28.83314041 0.02939988 0.01420409 -0.10914883 -Sb 20.83491117 13.51712549 21.87642492 0.03285638 -0.01626842 0.07109942 -Sb 12.15296430 9.59784058 17.99787734 0.07734657 0.06588059 0.09561801 -Sb 21.55627805 5.67855566 10.88264394 0.00397243 -0.04476166 -0.06416257 -Sb 22.57482319 6.07929909 17.11645242 -0.03149580 -0.08583101 0.11647070 -Sb 13.89287632 2.16001418 13.23790484 -0.04870300 -0.04592933 -0.02061163 -Sb 21.69726757 13.86342222 27.91119484 -0.05880709 -0.04279580 -0.02863280 -Sb 13.17150944 9.99858401 24.23168582 0.00967891 -0.06650589 0.14390627 -H 21.44615107 11.03709152 28.03342671 -0.01607834 -0.08604624 -0.00133001 -H 20.49234607 7.16787750 29.63422933 -0.04177321 0.01706780 -0.07430524 -H 21.38743015 9.24633888 30.06792304 -0.03784274 -0.03995146 -0.17213767 -H 20.37648390 10.67208193 29.79748840 -0.02750165 -0.13381796 -0.18583138 -H 18.91119487 8.87111987 30.02111291 0.04569140 -0.04010419 -0.15999193 -C 20.71671254 9.72833254 29.31759017 -0.07750386 0.05938694 0.01253360 -C 19.50214819 8.83117264 29.08066717 0.00518401 0.09517500 0.00690665 -O 21.50662549 10.03989500 28.14967796 -0.05811174 0.09138134 0.06105277 -O 19.92120158 7.42772954 28.87854612 0.00673513 0.13940266 0.05978238 -73 -Lattice="11.14459396 0.0 0.68445862 3.69204743 8.68655298 0.59967088 0.0 0.0 30.35743735" Properties=species:S:1:pos:R:3:forces:R:3 energy=-529.02328768 stress="0.014206053642597255 8.424476942660929e-05 5.276938815758309e-05 8.424476942660929e-05 0.019102189847657526 -0.000767559764656878 5.276938815758309e-05 -0.000767559764656878 0.0075777868072608445" free_energy=-529.02328768 dataset=OC2020-S2EF pbc="T T T" -Cu 4.44099411 3.39211014 18.50015697 -0.00604042 -0.06138578 -0.04366770 -Cu 0.94928491 1.99066842 14.90084973 -0.00477395 0.03980545 -0.04194993 -Cu 1.15946909 0.54290956 11.47855665 0.01312149 -0.03823666 -0.22311709 -Cu 6.30577221 7.74599483 18.86348784 0.00727488 -0.17766575 -0.25091889 -Cu 2.79530862 6.33394491 15.20068517 0.00706487 0.04771455 0.00447093 -Cu 3.00549281 4.88618605 11.77839209 0.01823751 -0.04554922 -0.24971709 -Cu 8.18807681 3.40888735 18.78281256 0.00779045 -0.10497103 -0.26107116 -Cu 4.66414952 1.99066842 15.12900260 -0.01009309 0.03860177 -0.04782297 -Cu 4.87433382 0.54290956 11.70670953 0.01809572 -0.03653874 -0.23081362 -Cu 10.01060274 7.75844431 19.09002769 0.01283490 -0.12275181 -0.26399491 -Cu 6.51017324 6.33394491 15.42883804 -0.00807903 0.04797300 -0.01520770 -Cu 6.72035753 4.88618605 12.00654497 0.02003718 -0.03907749 -0.24930259 -Cu 11.84342894 3.39582625 18.97273964 0.24869347 0.00973987 -0.01011324 -Cu 8.37901425 1.99066842 15.35715547 -0.01620759 0.04422426 -0.03695307 -Cu 8.58919843 0.54290956 11.93486240 0.01130108 -0.03299858 -0.23067471 -Cu 13.72372977 7.75681541 19.31696569 -0.01628959 -0.11986577 -0.28216203 -Cu 10.22503797 6.33394491 15.65699091 -0.00061106 0.04844349 -0.03254691 -Cu 10.43522215 4.88618605 12.23469784 0.01752446 -0.02816847 -0.25199621 -Ru 0.79735106 0.90484930 17.37468995 -0.12093581 0.05461780 -0.30106704 -Ru 2.47904680 1.57724644 19.23578143 0.06105586 0.23725841 0.05068037 -Ru 2.36147622 4.16436234 19.99476443 0.66092511 -0.20186479 -0.31042706 -Ru 2.85355896 3.80036693 14.25223232 -0.00814104 -0.06190045 -0.02377257 -Ru 2.75987544 0.18096982 15.77762000 0.07387798 0.26500048 0.11056543 -Ru 2.70162511 2.71454781 16.72607285 -0.02471669 -0.12053149 -0.27411514 -Ru 3.06374325 2.35260807 10.82993925 -0.09391539 0.15466507 1.41893129 -Ru 4.81608337 3.07648754 12.65516237 0.04474240 -0.16964757 -0.86547572 -Ru 2.91180929 1.26678895 13.30377977 -0.00741324 -0.17458501 -0.11741208 -Ru 2.64337477 5.24812579 17.67452539 -0.28000382 0.10842313 0.16650502 -Ru 4.37904852 6.09237700 19.60117267 -0.02752405 0.04561932 0.19890768 -Ru 4.34509685 8.53323619 20.25706538 -0.09358337 -0.12648566 0.31794898 -Ru 4.69958267 8.14364342 14.55206776 0.00880244 0.03435735 -0.04603107 -Ru 4.60589915 4.52424631 16.07745544 -0.01639944 0.28492213 0.14110554 -Ru 4.54764882 7.05782430 17.02590829 -0.03750512 -0.41876530 -0.12768556 -Ru 4.90976696 6.69588456 11.12977469 -0.10295975 0.12146105 1.41480927 -Ru 6.66210709 7.41976403 12.95499781 0.03370984 -0.13729375 -0.77721138 -Ru 4.75783300 5.61006544 13.60361521 -0.01072616 -0.13148912 -0.14753374 -Ru 4.51221567 0.90484930 17.60284282 -0.02659768 0.08838751 0.15322077 -Ru 6.30471891 1.59006266 19.46297832 -0.01519629 0.20044568 -0.05042165 -Ru 6.28114167 4.13242597 20.20172840 -0.70832034 -0.07923655 -0.06483419 -Ru 6.56842357 3.80036693 14.48038519 0.01459128 -0.07843286 -0.01899123 -Ru 6.47474006 0.18096982 16.00577287 -0.03511589 0.28561861 0.12593058 -Ru 6.41648972 2.71454781 16.95422572 0.00122531 -0.10865171 -0.21443852 -Ru 6.77860787 2.35260807 11.05809212 -0.08667441 0.14531070 1.44005114 -Ru 8.53094810 3.07648754 12.88331525 0.03493126 -0.17663723 -0.86828233 -Ru 6.62667402 1.26678895 13.53193265 0.02748688 -0.16561099 -0.16200269 -Ru 6.35823939 5.24812579 17.90267826 0.20827673 0.10792632 0.11731174 -Ru 8.11865495 5.99349067 19.77975163 0.02559202 -0.05565461 -0.19501642 -Ru 8.06136005 8.54764327 20.48811142 -0.02540926 -0.00504203 0.17191713 -Ru 8.41444729 8.14364342 14.78022063 0.00471357 -0.05400467 -0.04304799 -Ru 8.32076377 4.52424631 16.30560831 -0.06548370 0.26184086 0.26908452 -Ru 8.26251344 7.05782430 17.25406116 0.01301505 -0.21018767 -0.31663479 -Ru 8.62463158 6.69588456 11.35792756 -0.08150575 0.11967782 1.42702385 -Ru 10.37697182 7.41976403 13.18315069 0.04928164 -0.14846291 -0.83266028 -Ru 8.47269773 5.61006544 13.83176809 0.00581905 -0.11030050 -0.12399346 -Ru 8.22708029 0.90484930 17.83099569 0.12911468 0.10783822 -0.06891049 -Ru 9.97374635 1.62641476 19.71904409 -0.00179111 0.01771779 -0.06962058 -Ru 9.93559036 4.16948063 20.42212719 -0.01409591 -0.02266340 0.22540653 -Ru 10.28328830 3.80036693 14.70853807 0.01634073 -0.07534545 -0.01089837 -Ru 10.18960478 0.18096982 16.23392575 -0.09770366 0.18111663 0.07703257 -Ru 10.13135445 2.71454781 17.18237860 -0.04015853 -0.23591619 -0.56586656 -Ru 10.49347248 2.35260807 11.28624499 -0.09601718 0.13410005 1.43467205 -Ru 12.24581272 3.07648754 13.11146812 0.08037602 -0.16227009 -0.86104930 -Ru 10.34153863 1.26678895 13.76008552 0.02549252 -0.15766537 -0.15937775 -Ru 10.07310401 5.24812579 18.13083113 -0.07034406 0.25464664 0.19084974 -Ru 11.79847593 6.00693346 20.00084802 0.06087528 -0.04528840 -0.19797469 -Ru 11.78066048 8.53914287 20.72322109 0.03610930 -0.06099642 0.27149453 -Ru 12.12931201 8.14364342 15.00837351 -0.01440460 -0.03995209 -0.05944028 -Ru 12.03562850 4.52424631 16.53376119 0.05961452 0.27531172 0.21015616 -Ru 11.97737817 7.05782430 17.48221404 -0.00179168 -0.12639279 -0.26351692 -Ru 12.33949620 6.69588456 11.58608043 -0.08890139 0.11360150 1.43501303 -Ru 14.09183643 7.41976403 13.41130356 0.08303282 -0.13696517 -0.82650341 -Ru 12.18756235 5.61006544 14.05992096 0.00091193 -0.11986111 -0.11816555 -O 4.26701546 4.23262353 20.62558754 0.21353983 0.84894351 0.43131979 -86 -Lattice="9.85311278 0.0 -0.0 -0.0 10.77430019 -3.25855475 0.0 0.0 32.5855475" Properties=species:S:1:pos:R:3:forces:R:3 energy=-868.84588039 stress="0.015754008317383134 -0.0002476121139515257 -4.098015109421325e-05 -0.0002476121139515257 0.01313287412688228 -7.184282837838799e-05 -4.098015109421325e-05 -7.184282837838799e-05 0.00710825354218026" free_energy=-868.84588039 dataset=OC2020-S2EF pbc="T T T" -Hf 0.85091285 1.24598964 19.96114878 0.11556370 -0.14619843 0.13181313 -Hf 1.04499444 6.38882913 16.82363602 0.36491681 1.75217740 0.89464938 -Hf 2.23301716 9.18974756 16.82363598 -0.45755007 -0.45737160 2.47713018 -Hf 2.69353923 3.80259747 18.45291336 1.08465291 -0.61918124 2.36572009 -Hf 3.88156195 1.00167904 18.45291339 -0.46013001 2.21713608 -0.16120553 -Hf 4.06642122 6.62835497 18.35231620 -0.16657499 0.02478218 -0.02140182 -Hf 5.66826847 4.24838102 19.75416601 0.06691505 -0.06460551 -0.16939576 -Hf 5.97155083 9.77262115 16.82363595 2.04491346 -2.16938290 0.97270812 -Hf 7.15957355 6.97170272 16.82363598 -0.26585728 0.68944258 1.40219291 -Hf 7.62009562 1.58455263 18.45291336 0.47527285 1.07923269 1.53564717 -Hf 8.80811834 4.38547106 18.45291333 -1.95379214 -1.94052458 0.88613406 -Hf 9.12268232 9.62875117 18.13703219 0.02346464 0.04141415 -0.18909397 -Hf 0.69037490 1.33849476 16.82363592 -0.12762161 0.46667560 0.18551376 -Hf 1.04499444 6.38882913 13.56508127 -0.13031472 0.58427547 0.77240058 -Hf 2.23301716 9.18974756 13.56508123 -0.18309085 0.02072549 0.75193532 -Hf 2.69353923 3.80259747 15.19435861 0.24341972 0.02696097 0.61599540 -Hf 3.88156195 1.00167904 15.19435864 0.16332030 0.54919570 0.76612009 -Hf 4.23618149 6.72564486 15.19435854 -0.11436154 0.65286435 0.14891982 -Hf 5.61693129 4.04865533 16.82363572 0.58432180 -0.22936525 -1.46653434 -Hf 5.97155083 9.77262115 13.56508120 -0.01869267 0.00229768 0.54036870 -Hf 7.15957355 6.97170272 13.56508123 -0.15189174 -0.24573273 0.53379879 -Hf 7.62009562 1.58455263 15.19435861 0.17171742 -0.25383843 0.56705104 -Hf 8.80811834 4.38547106 15.19435858 -0.04272634 0.09693137 0.56738670 -Hf 9.16273788 9.43580543 15.19435835 -0.63314212 -0.11247364 -1.42076234 -Hf 0.69037490 1.33849476 13.56508117 -1.74752629 0.77556054 0.04753355 -Hf 1.04499444 6.38882913 10.30652652 -1.38515833 2.20481164 1.20634348 -Hf 2.23301716 9.18974756 10.30652648 -0.79749519 -0.81883855 2.56931420 -Hf 2.69353923 3.80259747 11.93580386 0.77637230 -0.82776041 2.54979694 -Hf 3.88156195 1.00167904 11.93580389 1.37269475 2.20522724 1.20118258 -Hf 4.23618149 6.72564486 11.93580379 1.74920907 0.78339226 0.04021450 -Hf 5.61693129 4.04865533 13.56508097 -0.01564531 0.02589885 -0.96813533 -Hf 5.97155083 9.77262115 10.30652645 -0.47306404 0.08247438 0.93355541 -Hf 7.15957355 6.97170272 10.30652648 -2.00223353 0.10398697 4.13022166 -Hf 7.62009562 1.58455263 11.93580386 2.00566006 0.10738809 4.13759408 -Hf 8.80811834 4.38547106 11.93580383 0.48123751 0.08891216 0.93024863 -Hf 9.16273788 9.43580543 11.93580360 0.02100182 0.05029517 -0.94687878 -C 0.57735645 5.75333871 19.80777275 -0.24780249 -0.13133215 -0.27422561 -N 0.05051139 8.32634212 16.77539126 0.00169059 0.13314760 -0.01730889 -N 1.01209145 5.14007169 18.71591196 -0.12668671 0.17182526 0.34393523 -N 1.14518059 10.56939573 18.14052709 -0.16744983 -0.02638922 -0.43921038 -N 2.31047189 7.60266837 18.10473939 0.13434555 -0.10295272 -0.19554022 -N 2.65173386 2.13605921 19.75455762 -0.03039675 -0.00216441 -0.28874992 -N 3.77669557 5.16658228 19.75062744 0.09924199 -0.03795340 -0.34890326 -N 3.88608906 10.51238848 17.78450860 0.73931171 0.23058711 0.49100187 -N 4.90278684 2.92149944 18.39622803 -0.01858336 0.15820058 0.00850987 -N 4.89090320 7.98856383 16.71728982 -0.01827898 -0.02832520 -0.12759169 -N 4.75587082 0.12511344 21.76066606 -0.70562815 -0.36923666 -0.72855899 -N 6.23111236 5.57548777 18.26401276 -0.08851497 -0.17925991 0.02675228 -N 7.22453985 8.70076069 18.12359326 0.02191911 0.04602489 -0.30702302 -N 7.53873059 3.28066268 19.76139179 -0.04728931 0.12444898 -0.27748546 -N 8.52770506 0.16309769 19.91641645 0.07515175 -0.15989911 -0.03294798 -N 9.18166236 6.20136655 20.19151381 0.56195150 -0.13648767 0.12008860 -N 9.83413785 2.51293529 18.35805422 0.01165133 -0.01927880 -0.12463855 -N 0.07512476 8.35389330 13.56508097 0.46650946 -0.24792739 -0.54320670 -N 1.01785985 5.05972612 15.19435845 0.02080716 -0.31419839 -0.22953388 -N 1.39516806 10.57678658 15.19435835 0.30343289 0.16455361 -0.85744623 -N 2.33764667 7.69232789 15.19435858 -0.30786488 -0.34701517 -1.41525877 -N 2.58890972 2.30517779 16.82363595 0.42316385 -0.31493948 -1.18940412 -N 3.53138833 5.18963649 16.82363572 -0.32369157 0.16921426 -0.76968404 -N 3.90869654 10.44687621 13.56508107 -0.01784458 -0.26373063 -0.28770786 -N 4.85143163 2.96674321 15.19435835 -0.49128164 -0.23386528 -0.57047310 -N 5.00168115 7.80755698 13.56508117 -0.24334217 -0.41278015 -0.98099720 -N 5.94441624 0.32742398 18.45291320 -1.07715653 -0.27325762 0.61949048 -N 6.32172445 5.58466370 15.19435854 -0.16892330 0.07832622 -0.55604705 -N 7.26420306 8.46912240 15.19435864 -0.24969575 0.03952663 -1.17347486 -N 7.51546611 3.08197230 16.82363602 0.34925158 0.14503887 -1.21744205 -N 8.45794472 0.19751361 16.82363592 0.08351412 -0.10509601 -0.63793969 -N 8.83525293 5.71457407 16.82363582 0.37396766 0.01050284 0.06368155 -N 9.77798802 2.42040689 15.19435854 0.27425665 -0.36945581 -0.97945147 -N 0.07512476 8.35389330 10.30652622 1.64683451 -2.34509593 -0.58556282 -N 1.01785985 5.05972612 11.93580370 -0.27594469 0.37388729 -1.80726374 -N 1.39516806 10.57678658 11.93580360 0.48878596 -0.52923292 -1.10626615 -N 2.33764667 7.69232789 11.93580383 -0.04029803 -0.14643341 -0.90709106 -N 2.58890972 2.30517779 13.56508120 0.04430555 -0.13457469 -0.88355990 -N 3.53138833 5.18963649 13.56508097 -0.46194385 -0.47100285 -1.02632265 -N 3.90869654 10.44687621 10.30652632 0.28622730 0.37874269 -1.80706282 -N 4.85143163 2.96674321 11.93580360 -1.63839828 -2.33409019 -0.56523315 -N 5.00168115 7.80755698 10.30652642 2.16386523 -0.07446739 -0.45704921 -N 5.94441624 0.32742398 15.19435845 -0.35439747 -0.49019175 -0.70156850 -N 6.32172445 5.58466370 11.93580379 1.25501793 1.62280352 -0.85159302 -N 7.26420306 8.46912240 11.93580389 0.18325931 -0.57419486 -1.28370526 -N 7.51546611 3.08197230 13.56508127 -0.19506456 -0.56905645 -1.28697209 -N 8.45794472 0.19751361 13.56508117 -1.25635291 1.62816473 -0.85628383 -N 8.83525293 5.71457407 13.56508107 0.34422368 -0.48498841 -0.71756888 -N 9.77798802 2.42040689 11.93580379 -2.16959964 -0.07151165 -0.46316765 -N 0.58458085 6.02917125 21.10705606 -0.24804130 0.07860484 -0.31502060 -63 -Lattice="8.68890429 0.0 0.0 2.17222607 17.08920407 -1.25413531 0.0 0.0 30.09924739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-233.95807213 stress="0.010015527028466798 -1.36898514903108e-05 -2.3600893627519846e-06 -1.36898514903108e-05 0.0063509339344368 -0.0007538664678535296 -2.3600893627519846e-06 -0.0007538664678535296 0.006559418296063056" free_energy=-233.97420066 dataset=OC2020-S2EF pbc="T T T" -Na 4.11134746 16.82076976 14.12748076 0.00061580 0.02800613 0.00469380 -Na 4.18692998 8.47929547 16.76091178 -0.00047923 0.00789005 0.01903153 -Na 6.28393972 16.71194126 10.19988096 -0.01185657 0.03859003 0.23249113 -Na 1.93948758 8.16733923 12.70815158 0.00903825 0.01048496 -0.06919135 -Na 8.44392589 16.95401992 13.87642057 -0.00240478 -0.00366650 0.01249036 -Na 8.49359521 7.87284200 16.74599810 -0.00030136 -0.00484371 -0.00518159 -Na 10.62839187 16.71194126 10.19988096 0.01104752 0.03722835 0.23381090 -Na 6.28393972 8.16733923 12.70815158 -0.00921120 0.01446368 -0.07624709 -Cu 1.93948758 3.27577877 15.21642230 -0.02165862 0.04894321 -0.45539545 -Cu 4.09125113 11.89782037 16.19256571 0.00796524 0.03962228 -0.17195840 -Cu 4.12343650 4.44352203 16.42798215 0.01378192 -0.04710518 -0.02309507 -Cu 4.11171363 13.05889951 13.96228710 0.01197205 0.19394620 -0.25843544 -Cu 1.92504514 2.72139132 17.61498015 -0.00200132 0.10942818 -0.19812902 -Cu 1.93083441 10.93667226 15.30831930 -0.02415818 0.08722428 0.04320536 -Cu 1.89836382 5.16254824 17.58339955 -0.00097701 -0.13974452 -0.22033239 -Cu 1.94810508 13.55868456 15.31524258 -0.01206292 -0.03370722 0.06142258 -Cu 4.11171365 3.27577877 11.45401637 -0.00071104 0.48583464 1.05682488 -Cu 1.93948758 11.82038081 12.70815168 0.00366881 0.09529288 0.14144739 -Cu 1.93948756 4.51429748 12.70815180 -0.00045020 0.07831488 -0.24668545 -Cu 1.93948756 13.05889951 10.19988118 0.01355587 -0.17955425 1.14461452 -Cu 4.11171367 2.59880448 13.96228688 -0.01140188 0.01282315 0.44706679 -Cu 4.11171367 11.14340651 11.45401626 0.00158837 0.78342304 0.22190662 -Cu 4.11171361 5.19127177 13.96228692 -0.00444550 0.00403475 -0.10007781 -Cu 4.11171361 13.73587381 11.45401630 -0.00025550 -0.57025964 -0.23497931 -Cu 6.28393972 3.27577877 15.21642230 -0.01796506 0.00009373 -0.61799525 -Cu 8.46427828 12.18521823 16.27732671 0.00596155 0.01972685 -0.08633782 -Cu 8.38279389 4.44402120 16.46558613 -0.00468727 -0.03590947 -0.03407744 -Cu 8.45616577 13.05889951 13.96228710 0.00514861 0.07693475 -0.43942166 -Cu 6.28494238 2.95985100 17.63406702 -0.00955312 0.09996463 -0.21855417 -Cu 6.29182638 10.93998945 15.34555394 0.01641787 0.07664285 0.01191207 -Cu 6.23398923 5.41059649 17.67435051 -0.03277964 -0.09253495 -0.16894871 -Cu 6.28446054 13.55804526 15.31527746 0.00359505 -0.04265977 0.05011010 -Cu 8.45616580 3.27577877 11.45401637 0.00025962 0.47798700 1.06405668 -Cu 6.28393972 11.82038081 12.70815168 -0.00624564 0.08912757 0.16359280 -Cu 6.28393970 4.51429748 12.70815180 -0.00093389 0.08860990 -0.25565276 -Cu 6.28393970 13.05889951 10.19988118 -0.01311998 -0.17825171 1.14083112 -Cu 8.45616582 2.59880448 13.96228688 0.01325838 0.01919580 0.44404165 -Cu 8.45616582 11.14340651 11.45401626 -0.00102602 0.70586012 0.27323232 -Cu 8.45616575 5.19127177 13.96228692 0.01531995 -0.01928208 -0.06300922 -Cu 8.45616575 13.73587381 11.45401630 0.00125359 -0.49313195 -0.24814816 -Sb 1.93948758 6.01503122 15.21642235 0.13246477 0.01716708 0.04986653 -Sb 4.12202284 14.44124728 16.48174666 -0.01160432 -0.18752886 -0.25537638 -Sb 4.14839236 1.82328785 16.72039241 0.01923324 0.19873976 -0.07356441 -Sb 9.95657348 10.62248947 17.81494177 -0.01291704 0.07655521 -0.20714619 -Sb 4.11171365 6.01503122 11.45401642 -0.00657591 -1.15823561 0.31142767 -Sb 1.93948758 14.55963325 12.70815173 -0.10743642 -0.26302453 0.04229754 -Sb 1.93948758 1.77504520 12.70815173 0.00007336 0.31200616 -0.53413604 -Sb 4.11171365 10.31964724 13.96228704 0.05579590 -0.12841945 -0.48483712 -Sb 6.28393972 6.01503122 15.21642235 -0.11337459 -0.02533160 0.10842337 -Sb 8.45886383 14.78855374 16.11875823 0.00249319 -0.23295592 -0.22033233 -Sb 8.40481103 1.80781649 16.70616697 0.00305493 0.21537705 -0.06995424 -Sb 7.03064567 10.59864302 17.83611665 0.00887935 0.07496727 -0.20064831 -Sb 8.45616580 6.01503122 11.45401642 0.00294557 -1.14697223 0.30839378 -Sb 6.28393972 14.55963325 12.70815173 0.10539256 -0.27207653 0.05189546 -Sb 6.28393972 1.77504520 12.70815173 -0.01100559 0.46005517 -0.78371170 -Sb 8.45616580 10.31964724 13.96228704 -0.05734127 0.25425002 -0.51165784 -H 3.27286765 7.35016305 19.75602093 0.15209418 0.02561067 0.11199192 -H 6.05709405 7.47830440 20.36787263 -0.07115612 -0.05369476 0.00126776 -H 5.17288556 9.69518602 20.60683535 -0.21142233 -0.13789978 -0.08144304 -H 3.33630317 9.79717712 20.23981556 0.16058547 -0.15762716 -0.01800031 -C 4.19238635 7.86592976 20.06116663 0.08046920 0.20434111 -0.05412575 -C 4.24420291 9.18823375 20.30760441 0.02662285 -0.17012506 -0.01805044 -O 5.25036612 6.97982736 20.12560831 -0.09303352 0.20577908 -0.04750894 -28 -Lattice="9.09272697 0.0 -0.0 -0.0 11.07697694 -0.08711367 0.0 0.0 31.24439833" Properties=species:S:1:pos:R:3:forces:R:3 energy=-80.65687828 stress="0.0030673356583783705 0.00015353503278382128 0.0002229551008063243 0.00015353503278382128 0.003977207148871162 0.0006654992815134206 0.0002229551008063243 0.0006654992815134206 0.002320899782037314" free_energy=-80.65687828 dataset=OC2020-S2EF pbc="T T T" -Cd 6.95299691 7.51578169 16.53198123 0.00334132 -0.01828706 -0.01299747 -Cd 6.92579183 0.22252938 13.78698563 0.07937853 0.15576698 -0.02457537 -Cd 6.97981236 4.38822528 18.43494485 -0.00436999 0.02253901 -0.07694823 -Cd 0.00000000 7.59325484 12.40752942 0.00608941 0.93446753 0.95077517 -Cd 0.04082844 0.46304145 17.21141799 -0.00484539 0.00875780 -0.10878148 -Cd 0.00000000 3.90092923 15.04026707 0.03724568 -0.36598015 -0.30100969 -Cd 2.13492783 7.42517335 16.58622796 0.00997907 -0.00350576 -0.02284366 -Cd 2.16693514 0.22252938 13.78698563 -0.07004843 0.14402549 0.00394118 -Cd 2.23551048 4.29343161 18.79206739 0.01815022 -0.06013679 0.00428007 -Cd 4.54636348 7.49525350 12.27008586 -0.00059748 0.74536027 0.77809045 -Cd 4.56092594 0.21752070 17.07215511 -0.00548246 0.02778709 -0.06518045 -Cd 4.54636348 3.80292790 14.90282350 -0.01418349 -0.45407542 -0.19289976 -Te 4.54636348 10.35673927 12.37767307 0.00534646 -0.18078177 -0.46602767 -Te 4.61716891 2.92101909 17.82675277 -0.02898049 0.06929936 -0.04829022 -Te 4.54636348 6.66441366 15.01041072 -0.00680950 -0.14041533 -0.04885865 -H 3.78306270 2.81104908 21.08263029 -0.40777244 -0.02240877 -0.13392687 -H 2.79554472 1.05477500 21.65085291 -0.16740367 0.13034118 -0.12704293 -Se 6.96780014 6.84813884 19.04702499 0.00547888 -0.09498694 -0.19131199 -Se 6.91929190 10.28837095 16.34215194 0.00708055 0.00555514 -0.05471319 -Se 6.88158672 2.96170239 13.72303319 -0.08629074 -0.15432826 0.29486570 -Se 0.00000000 10.33898509 12.35277343 0.00592385 -0.48204420 -0.13474190 -Se 0.07544381 3.03910731 17.71739070 0.00256850 0.02756167 -0.00807888 -Se 0.00000000 6.64665948 14.98551108 0.01530316 -0.08351487 -0.16952864 -Se 2.18912666 6.82498984 19.10728065 -0.00957724 -0.10049845 -0.18601319 -Se 2.22149650 10.24078293 16.35226570 0.00481331 0.04191001 -0.05609688 -Se 2.21114025 2.96170239 13.72303319 0.11426976 -0.17058167 0.27936721 -N 2.77989150 2.74635278 20.75644109 -0.02177214 -0.52190608 0.16263817 -N 2.17733904 1.68900980 21.08420418 0.51316476 0.54008000 -0.04409083 -124 -Lattice="11.37932662 0.0 0.66481389 2.27992317 13.49192818 1.96938133 0.0 0.0 41.4565529" Properties=species:S:1:pos:R:3:forces:R:3 energy=-804.93063127 stress="0.007798379396998877 -0.0007974177649415867 0.00014462547823491497 -0.0007974177649415867 0.007592730478070399 -0.00011677944089995301 0.00014462547823491497 -0.00011677944089995301 0.0047209289424178826" free_energy=-804.93063127 dataset=OC2020-S2EF pbc="T T T" -Ti 7.97371060 6.56303756 18.49591518 -0.04813693 -0.00858145 -0.19287468 -Ti 8.73368498 11.06034691 23.75865923 -0.19090409 0.15129929 -0.13285545 -Ti 7.18205139 1.91641749 26.77324017 -0.03262726 0.10025460 -0.00571988 -Ti 8.45603705 8.62864084 27.71609119 0.04692488 0.02115336 -0.03834203 -Ti 8.99914626 13.35475251 19.51302387 -0.04385599 0.04362390 -0.09919752 -Ti 7.47919748 4.36013368 22.80638658 -0.09157689 0.00828371 -0.07670715 -Ti 5.77967660 6.68058868 21.03944101 0.11234797 0.00006945 -0.03727068 -Ti 6.53965098 11.17789803 26.30218506 -0.21309938 0.20617447 -0.39574820 -Ti 5.01970219 2.18327920 15.77669694 0.07575259 0.38311872 1.12625676 -Ti 8.28560078 8.79090353 21.17071680 -0.03678283 -0.07362670 0.00683780 -Ti 9.04557516 13.28821288 26.43346126 -0.14748163 -0.01095258 0.33326576 -Ti 7.52562639 4.29359419 15.90797275 -0.24024734 0.23861015 1.54352641 -Ti 6.16338646 8.92034064 23.64558942 0.01151929 0.07704797 -0.14032640 -Ti 6.52711997 13.29264498 28.71850326 0.66475690 -0.00118246 0.07935941 -Ti 5.40341206 4.42303116 18.38284535 -0.01211936 -0.08739651 -0.33712005 -Ti 8.60883453 11.05607752 16.83251451 -0.32378605 -0.56112210 1.37386178 -Ti 7.08888574 2.06145869 20.12587722 -0.05738842 -0.08459918 -0.01988874 -Ti 7.84886015 6.55876817 25.38862129 0.11648864 -0.30738910 0.49569086 -Ti 3.72474806 8.89019468 19.41620792 -0.05148325 -0.10589609 -0.12329856 -Ti 4.48472244 13.38750403 24.67895197 -0.26224391 -0.05445324 0.12879919 -Ti 2.96477365 4.39288520 14.15346386 -1.09628117 -0.44924054 1.73002921 -Ti 13.26499392 11.25321335 18.35058634 0.26421512 -0.12691366 -0.19954595 -Ti 11.74504513 2.25859451 21.64394906 -0.05381875 0.12279684 -0.02285044 -Ti 1.18985086 6.68592164 26.04827111 0.03825391 0.13787795 -0.03354565 -Ti 3.67188112 8.77861198 26.12527568 -0.04877495 -0.07982639 -0.06520231 -Ti 4.45596582 13.39321961 17.79884226 -0.13037763 -0.08232135 0.39945938 -Ti 2.93601703 4.39860078 21.09220539 -0.10593349 -0.01151777 -0.00803152 -Ti 6.50387416 11.15918918 19.38041381 0.21538632 0.02126673 -0.18740862 -Ti 4.98392538 2.16457035 22.67377653 -0.04796066 0.13047135 -0.06893958 -Ti 6.01859057 6.44057767 27.41936140 -0.11717419 -0.12868825 -0.09759937 -Ti 1.62020602 8.95880775 21.93140781 -0.01068634 0.08065481 -0.02400123 -Ti 0.20876248 0.02516123 25.15920962 -0.02273807 0.18283191 -0.05485542 -Ti 0.86023162 4.46149826 16.66866375 0.14871682 -0.13875760 -0.37089487 -Ti 10.23936506 6.65947071 15.79187852 -0.25630546 0.45715062 1.74772240 -Ti 10.99933944 11.15678006 21.05462298 -0.02033250 -0.02256789 -0.09278768 -Ti 9.47939068 2.16216136 24.34798572 -0.21892858 -0.05759102 0.41200999 -Ti 3.35550371 6.65706159 16.80127380 -0.17698423 0.02825218 0.07706497 -Ti 4.11547812 11.15437108 22.06401787 -0.10498498 -0.05373958 -0.03319598 -Ti 2.65849772 2.15587601 25.27456298 -0.07373997 -0.08769990 0.20091064 -Ti 1.57377710 9.02534724 15.01097081 -0.13358977 0.30513407 1.89246171 -Ti 0.05382834 0.03072854 18.30433355 0.03756077 0.04139704 -0.09264711 -Ti 0.81380272 4.52803789 23.56707759 -0.18401644 0.01503221 0.53480661 -Ti 4.07970131 11.13566222 15.14224662 -1.13358010 -0.55479053 1.70036221 -Ti 2.55975252 2.14104339 18.43560934 0.01260219 -0.02628443 -0.12167340 -Ti 3.31972690 6.63835274 23.69835380 -0.00388120 0.08482664 0.60018851 -Ti 6.13462985 8.92605623 16.76547971 -0.39766646 -0.00823616 0.49566077 -Ti 6.89460423 13.42336557 22.02822376 0.11213998 0.04473081 -0.01403240 -Ti 5.37465544 4.42874674 25.32158647 0.27775880 -0.25957876 0.43956507 -Ti 1.25054335 6.76017325 19.34917311 0.08640840 0.04430099 0.03147627 -Ti 2.01051776 11.25748273 24.61191717 0.18097466 -0.03495550 0.11983528 -Ti 0.49056897 2.26286390 14.08642906 0.56865224 0.67872255 1.70491793 -Ti 10.61935226 8.90812545 18.42325076 0.05028446 0.00841198 -0.33457615 -Ti 11.37932664 13.40543480 23.68599481 -0.00041885 -0.04231864 0.10982478 -Ti 9.97734482 4.20617701 26.71625935 0.02142344 0.01811710 0.00400627 -Ti 10.23936506 6.65947071 22.70130414 0.04249262 -0.02064847 -0.16207365 -Ti 10.70497066 11.05557036 28.09772793 -0.15462255 -0.23258570 -0.02242473 -Ti 9.47939068 2.16216136 17.43856010 0.02359762 -0.03762441 -0.40186104 -H 4.05110794 11.81886014 29.80013444 -0.00089414 -0.27999249 0.05906933 -H 4.48199243 8.78972353 29.05185512 0.18377496 0.30171427 0.03469448 -H 4.09576538 9.37502591 30.69014865 0.03829036 -0.11353005 -0.04943077 -H 2.97392435 9.70318117 29.38822489 0.03113274 0.13644333 -0.09052167 -C 4.68738849 10.97110968 29.47791804 -0.61996665 0.34609861 0.36947119 -C 4.04935242 9.64104221 29.61447085 0.30552787 -0.45954655 0.21247570 -Se 10.28110047 9.27834936 15.85152535 0.19065703 -0.24427163 -0.67531544 -Se 8.76115168 0.28373053 19.14488807 -0.00466642 -0.00320698 -0.00936919 -Se 9.52112609 4.78104001 24.40763214 -0.03839574 -0.00749727 -0.69986295 -Se 8.32019715 6.17721577 21.03379130 0.02422074 0.08663863 0.03013237 -Se 9.08017153 10.67452512 26.29653535 -0.16958354 -0.22242788 -0.58096522 -Se 7.56022275 1.67990629 15.77104724 -0.23636646 0.16734671 -0.49843078 -Se 8.02893096 9.20609509 18.54499428 -0.01732593 0.31689339 -0.33651213 -Se 6.50898219 0.21147639 21.83835702 -0.01392491 0.05399755 -0.01927104 -Se 7.42388678 4.47174363 27.29980554 0.02892986 -0.05548966 -0.10642129 -Se 9.41384242 9.58144026 29.69238447 0.33330283 0.04685584 0.05814997 -Se 5.19882110 1.80620315 18.36084549 0.04965053 0.05989777 -0.19861548 -Se 5.95879548 6.30351250 23.62358995 -0.10398609 0.01396569 -0.17277345 -Se 10.65553890 11.54317580 18.47195055 -0.22813560 0.00611496 -0.09139916 -Se 9.13559011 2.54855696 21.76531326 0.02579622 -0.11015297 0.00098148 -Se 9.97064529 6.78282107 27.16021356 0.01237392 -0.03304319 0.05663001 -Se 5.73168862 9.29585716 21.09565379 -0.01101605 -0.02091562 0.03143318 -Se 4.21173985 0.30123846 24.38901653 0.05305453 -0.08199747 -0.81074977 -Se 4.97171424 4.79854781 15.83290975 0.28733851 -0.25612868 -0.76097915 -Se 8.71167681 8.47369454 23.73041757 0.00774086 0.11095914 -0.01471443 -Se 9.09507948 12.93601095 29.07691246 0.30571869 0.00641373 0.00598156 -Se 7.95170243 3.97638519 18.46767311 -0.10591236 0.10687263 -0.30591408 -Se 4.48618574 10.77365733 17.70974674 0.12210077 0.19363926 -0.61380012 -Se 2.96623695 1.77903850 21.00310987 0.02987476 0.04782565 0.05031837 -Se 3.67854064 6.19475339 26.44011110 0.01096032 0.20106011 -0.04983699 -Se 3.51776415 9.27335357 23.74162346 -0.13423423 0.07439274 -0.51971118 -Se 1.84239562 0.57245253 27.08990530 -0.58984935 0.07175226 -0.13623457 -Se 2.75778976 4.77604422 18.47887942 0.00448461 0.01923506 0.10910763 -Se 7.64345541 6.95953200 15.90168305 0.58742633 -0.37701536 -0.56281099 -Se 8.40342981 11.45684149 21.16442712 0.01323771 0.02941187 0.06724853 -Se 6.88348103 2.46222266 24.45778983 -0.06647984 0.11658986 -0.76639745 -Se 6.34161373 8.54289720 26.25891498 -0.22288430 0.80533647 0.10949976 -Se 7.10158811 13.04020655 17.70280819 0.23758564 -0.37371726 -0.92164860 -Se 5.58163935 4.04558785 20.99617093 0.03380451 0.00467296 0.02513430 -Se 5.37319214 7.04259344 18.47194088 0.03669796 0.18241480 -0.06287286 -Se 6.13316655 11.53990292 23.73468494 0.06949328 -0.05064462 0.23287820 -Se 4.62493499 2.45282512 27.13644102 0.04295295 -0.09390107 -0.22438221 -Se 12.60860276 9.33850231 27.28187147 -0.00709025 -0.03319688 0.02897422 -Se 11.00707890 0.34793740 16.40944707 0.26267171 0.19441685 -0.21661566 -Se 11.76705330 4.84524688 21.67219113 0.04933834 0.00703988 0.03758096 -Se 2.21592247 10.85671877 20.28000456 -0.01866182 -0.03744422 0.01274495 -Se 0.69597368 1.86209994 23.57336728 0.24360103 0.02303763 -0.18570679 -Se 1.45594809 6.35940942 15.01726051 0.33046428 -0.32344186 -0.97646092 -Se 4.12768926 8.52039361 15.08603382 0.49630236 0.71221562 -0.61888525 -Se 4.88766364 13.01770296 20.34877787 -0.10663202 0.02466818 -0.12659430 -Se 3.36771488 4.02308426 23.64214060 0.15656644 0.07010791 -0.04474659 -Se 3.14060802 7.01542893 21.11420486 -0.03661458 -0.02943462 0.03025654 -Se 3.87490314 11.51322520 26.43638972 0.05516269 -0.16275951 0.01077778 -Se 2.38063361 2.51811944 15.85146079 -0.05754245 -0.08059016 -0.89431279 -Se 10.58316562 6.27307511 18.37455098 -0.14187074 0.12750599 -0.39766135 -Se 11.34314000 10.77038446 23.63729502 0.02732848 -0.01766380 0.04012398 -Se 9.77133892 1.66579333 26.99701792 -0.13475226 0.07855138 -0.14434418 -Se 1.83044692 8.61015568 17.63669333 -0.12369858 0.01334952 -0.24872018 -Se 2.59042130 13.10746503 22.89943738 -0.02517577 -0.03646891 0.09306239 -Se 1.07220849 4.09572076 26.26612250 0.10115952 0.10752129 -0.15060092 -Se 12.91850737 11.63903514 15.81271022 1.11192374 -0.60360078 -0.73673636 -Se 11.39855858 2.64441630 19.10607294 0.04675472 -0.11999713 0.07241790 -Se 12.15853297 7.14172565 24.36881698 -0.13972279 0.16460129 -0.43577101 -Se 10.95760403 8.53790141 20.99497615 0.04426951 -0.01210875 0.09701933 -Se 11.71757843 13.03521090 26.25772022 -0.00991551 -0.47521246 0.71426342 -Se 10.19762965 4.04059206 15.73223210 0.13971593 -0.36132983 -0.97237031 -O 5.84479237 11.28282624 29.06297785 0.37018326 0.16664336 -0.44236346 -82 -Lattice="13.89615154 0.0 -0.59981943 -1.1431729 17.50927099 -1.87140642 0.0 0.0 29.86896086" Properties=species:S:1:pos:R:3:forces:R:3 energy=-384.82769994 stress="0.004589488571071777 0.00025728627209288014 -0.0006817061963209994 0.00025728627209288014 0.004589531219303634 -0.000248141512514074 -0.0006817061963209994 -0.000248141512514074 0.0029851762145997733" free_energy=-384.83781543 dataset=OC2020-S2EF pbc="T T T" -Ca 2.95431844 8.64239652 13.66742826 0.11907536 -0.31712475 -0.35304930 -Ca 4.35977520 16.10896284 15.26192967 0.04904083 -0.03258403 -0.15282576 -Ca 1.69362153 1.34686705 12.03307838 -0.37626975 0.97551230 0.37030260 -Ca 6.37299284 7.62086590 15.09225105 -0.00870205 0.00555320 -0.05006006 -Ca 2.73609488 10.61295010 10.09912454 -0.07208237 -0.23154749 1.14944988 -Ca 5.13996469 0.39920858 13.60488085 0.39908711 0.37796133 0.47923820 -Ca 3.24272288 6.52327886 17.07457214 0.00604207 -0.03305547 -0.09583508 -Ca -0.49202471 9.59005499 12.09562579 0.08538481 -0.04764803 -0.05885809 -Ca 0.76867219 16.88558445 13.72997567 -0.14580355 0.05689787 0.23260123 -Ca 4.18066682 2.67794074 17.22155971 -0.05705436 0.04882883 -0.13817331 -Ca 0.56917168 5.47715753 12.04992792 0.28530554 -0.06323356 -0.02186369 -Ca 1.79610947 12.80463318 13.66639042 -0.00287556 -0.02779447 -0.01456100 -Ca 4.07876830 4.51210604 13.65057902 -0.01334048 -0.07528364 -0.21192947 -Ca 5.38183206 11.80013313 15.27486301 -0.03387569 -0.00878553 -0.07983403 -Ca 1.67489850 14.72584739 10.14482243 -0.44584315 -0.31638891 1.18905712 -Ca 9.90239421 8.64239652 13.36751854 0.16723617 -0.21464076 -0.43826495 -Ca 11.32363916 16.12023146 14.95316107 0.03520081 -0.01021309 -0.13567729 -Ca 8.64169730 1.34686705 11.73316866 -0.32446073 0.95427990 0.31604816 -Ca 13.34675492 7.59645377 14.76376444 -0.01817594 0.00416397 -0.06670965 -Ca 9.68417065 10.61295010 9.79921483 -0.06655672 -0.22693997 1.15012706 -Ca 12.08804046 0.39920858 13.30497113 0.48395793 0.40167078 0.46581813 -Ca 10.24725242 6.52242389 16.74875669 -0.08652075 -0.01241109 0.02742268 -Ca 6.45605106 9.59005499 11.79571608 0.08468475 -0.04562173 -0.06097147 -Ca 7.71674796 16.88558445 13.43006596 -0.11445398 0.00199927 0.24213452 -Ca 11.44080170 2.65658801 16.92892926 -0.04983486 0.02882825 -0.12679621 -Ca 7.51724745 5.47715753 11.75001821 0.27240142 -0.02761457 -0.11643041 -Ca 8.74781915 12.80298486 13.36852560 -0.00040296 -0.02379510 -0.01287797 -Ca 11.02684407 4.51210604 13.35066930 0.13552097 -0.12551750 -0.23646577 -Ca 12.33361361 11.79541946 14.97071448 -0.03941892 -0.00735993 -0.07468670 -Ca 8.62297427 14.72584739 9.84491272 -0.43370632 -0.31741921 1.18790627 -P 1.71709112 5.94948429 14.75659124 -0.04920788 0.05988102 0.00452479 -P 2.82848005 12.71764099 16.42525187 0.02238822 -0.09805477 -0.11763688 -P -0.68677868 16.16322565 11.25083496 0.20688801 0.16164568 -0.60824510 -P 4.19154576 11.33530891 12.57826556 0.16919095 -0.23682116 -0.08720442 -P 6.59541556 1.12156756 16.08402184 -0.23910472 0.22460080 -0.16921799 -P 2.93084886 4.03977927 10.94391570 -0.45797726 -0.77995573 0.60856319 -P 5.60178671 5.13323237 16.28674327 -0.05808610 -0.01274602 -0.08014774 -P 1.88467384 7.97283149 11.04261024 0.09892836 0.52526086 -0.06659839 -P 3.14537075 15.26836095 12.67696042 0.14750906 0.05768994 -0.53417338 -P 6.46636968 2.90871854 12.87802521 0.20436420 -0.26141032 -0.00861628 -P 0.77899081 10.20424818 14.81228479 0.12953261 -0.01772916 0.22883415 -P 3.38061697 0.13553576 17.86689020 0.05484289 -0.12301183 0.13414938 -P 4.06403298 9.30351875 16.33389680 -0.02003124 -0.01343707 -0.08339421 -P 0.35939633 12.23017361 11.15214009 0.58650582 -0.04231496 -0.35647582 -P 2.76326612 2.01643226 14.65789638 -0.06209754 0.00559032 -0.26358522 -P 5.12964607 7.08054503 12.52257201 0.10540952 0.18960292 0.13061098 -P -0.55773281 14.37607467 14.45683159 -0.29166028 0.25669910 -0.03741697 -P 1.81832997 4.37091303 18.09946682 0.08222652 -0.00261906 -0.11203197 -P 3.99969948 7.49341066 10.68258289 -0.25848875 0.43736484 0.21287555 -P 5.26039637 14.78894030 12.31693275 0.27199813 -0.80187610 0.08937531 -P 0.79337919 4.61252906 16.28886017 -0.08144268 0.00635333 -0.08767131 -P 2.51241775 10.72000722 16.01552875 0.00707439 0.03362405 -0.06289126 -P 5.19244647 12.70959426 11.21225805 -0.66219889 0.22606772 -0.90803428 -P 0.63196048 2.54841101 15.03909778 0.05392312 -0.08207343 0.08727791 -P 8.66516689 5.94948429 14.45668152 -0.13115906 0.05420938 0.10332298 -P 9.78256860 12.70516354 16.13144129 0.01810120 -0.09572613 -0.12823912 -P 6.26129709 16.16322565 10.95092524 0.21473799 0.18149843 -0.62624251 -P 11.13962153 11.33530891 12.27835585 0.16332489 -0.24625756 -0.08752976 -P 13.54349133 1.12156756 15.78411213 0.06083764 0.08062994 -0.35122076 -P 9.87892463 4.03977927 10.64400598 -0.50313755 -0.77947305 0.60377177 -P 12.54581768 5.14409215 15.90819129 0.02186048 -0.02535615 -0.07319251 -P 8.83274961 7.97283149 10.74270053 0.06138405 0.49363068 -0.02172589 -P 10.09344652 15.26836095 12.37705071 0.12793326 0.04325628 -0.53901820 -P 13.41444545 2.90871854 12.57811549 0.19976199 -0.30687908 -0.03293536 -P 7.72706658 10.20424818 14.51237507 0.09514653 -0.06222550 0.22621685 -P 10.36234309 0.21529942 17.50375282 0.04483182 -0.15228092 0.14754647 -P 11.01470649 9.29201708 16.01877685 -0.01832331 -0.01259755 -0.08153286 -P 7.30747210 12.23017361 10.85223038 0.58475629 -0.03955228 -0.34801137 -P 9.71134189 2.01643226 14.35798666 -0.02003064 0.10958804 -0.10258434 -P 12.07772184 7.08054503 12.22266230 -0.00667036 0.21821862 0.04767289 -P 6.39034296 14.37607467 14.15692188 -0.29254469 0.27737332 -0.02234961 -P 8.69898701 3.81760921 17.64756010 0.04503587 0.12412308 0.01069658 -P 10.94777525 7.49341066 10.38267318 -0.20592268 0.42677259 0.21828798 -P 12.20847214 14.78894030 12.01702304 0.28626472 -0.79713508 0.08891814 -P 7.62028346 4.60931699 15.82511368 0.01325400 0.02845263 -0.02146376 -P 9.46001703 10.70906077 15.72012092 0.02547551 0.04017865 -0.04978792 -P 12.14052224 12.70959426 10.91234833 -0.66672115 0.22679888 -0.91495142 -P 7.56937728 2.48656109 14.71993807 0.09222275 -0.10809724 0.06026830 -H 8.74766855 6.89411472 19.54333423 -0.05103684 -0.04007089 -0.14418849 -N 8.73392442 6.41089631 18.62714351 0.11175876 -0.41366168 0.11763494 -N 8.78785027 5.11546571 18.91608448 0.08051572 0.12900392 0.23775540 -O 8.96585230 4.68249891 20.09912599 -0.14570329 0.24253082 -0.59422412 -54 -Lattice="8.62023135 0.0 0.0 4.31011567 7.46533933 0.0 0.0 0.0 31.67275239" Properties=species:S:1:pos:R:3:forces:R:3 energy=-245.11816597 stress="0.014709840097549377 -5.90646616430767e-05 8.776370106423662e-05 -5.90646616430767e-05 0.014702927245460403 -9.901842776908408e-05 8.776370106423662e-05 -9.901842776908408e-05 0.01327441907708057" free_energy=-245.11816597 dataset=OC2020-S2EF pbc="T T T" -Cu 4.31011563 2.48844642 11.87728215 -0.00088423 0.00017979 0.16636275 -Cu 0.00000000 0.00000000 15.39647682 -0.00199032 0.00057956 0.09582129 -Cu 2.15505788 1.24422325 13.63687964 -0.00029756 0.00211384 -0.22910876 -Cu 4.31011563 2.48844642 17.15607432 -0.00519782 0.00290195 -0.13103362 -Cu 8.61866087 0.00204408 20.53634787 0.00386037 -0.00672189 -0.20773291 -Cu 2.15679572 1.24381265 19.08933731 0.00693198 -0.00322099 -0.06320270 -Cu 6.46517347 6.22111608 11.87728215 0.00015063 -0.00012891 0.16529998 -Cu 2.15505784 3.73266966 15.39647682 -0.00102236 0.00076916 0.09549658 -Cu 4.31011571 4.97689291 13.63687964 -0.00191577 -0.00084669 -0.22956704 -Cu 6.46517347 6.22111608 17.15607432 0.00094097 -0.00048486 -0.14280060 -Cu 2.17274896 3.71670952 20.54852952 0.01339043 -0.00754984 -0.20480050 -Cu 4.31378608 4.96899152 19.09239152 -0.01134764 0.00635782 -0.06013457 -Cu 8.62023131 2.48844642 11.87728215 0.00126617 0.00050575 0.16761654 -Cu 4.31011567 0.00000000 15.39647682 0.00016800 -0.00027364 0.09526583 -Cu 6.46517355 1.24422325 13.63687964 -0.00112106 0.00075218 -0.22525336 -Cu 8.62023131 2.48844642 17.15607432 0.00248872 -0.00017167 -0.13357187 -Cu 8.62390244 7.45009705 20.54002285 -0.00823773 0.01815495 -0.23073633 -Cu 6.47583441 1.23479654 19.09496240 -0.00523201 0.01178842 -0.05929052 -Cu 10.77528914 6.22111608 11.87728215 0.00001710 -0.00155151 0.16826588 -Cu 6.46517351 3.73266966 15.39647682 -0.00003955 -0.00018517 0.09349615 -Cu 8.62023139 4.97689291 13.63687964 0.00045748 -0.00040004 -0.22888124 -Cu 10.77528914 6.22111608 17.15607432 -0.00022205 -0.00177301 -0.12924835 -Cu 6.47109966 3.73339097 20.53569414 -0.00346822 -0.00184301 -0.20997829 -Cu 8.61981564 4.97679855 19.08369703 -0.00093964 0.00165608 -0.04474333 -H 4.48706790 3.97741843 25.27243598 -0.02726754 0.03410643 -0.16650447 -H 3.49950894 4.83439578 24.03625320 0.07628983 -0.11897099 0.05799200 -H 5.18231516 4.38153994 23.65302208 -0.09537824 -0.04723691 0.07302412 -H 4.45454153 2.17751138 23.66224519 -0.13930884 0.04407262 -0.04937013 -Pd 4.31011563 2.48844642 14.51667807 0.00149513 -0.00050079 0.07026953 -Pd 0.00000000 0.00000000 12.75708089 0.00111132 -0.00067452 -0.36328493 -Pd 2.15505788 1.24422325 10.99748340 -0.00032527 0.00039773 0.83668238 -Pd 4.32192612 2.47587210 19.77561745 0.00603220 -0.00266877 -0.09291780 -Pd 0.00000000 0.00000000 18.03587275 0.01489876 -0.02158143 -0.23677915 -Pd 2.15505788 1.24422325 16.27627557 0.00123560 0.00044754 0.16189650 -Pd 6.46517347 6.22111608 14.51667807 0.00109638 -0.00100783 0.06371660 -Pd 2.15505784 3.73266966 12.75708089 0.00052072 -0.00055116 -0.36274458 -Pd 4.31011571 4.97689291 10.99748340 -0.00055219 -0.00011817 0.83674589 -Pd 6.46458207 6.22021285 19.77558894 -0.00319010 0.00210922 -0.08834082 -Pd 2.15505784 3.73266966 18.03587275 0.00261913 0.00175900 -0.16868173 -Pd 4.31011571 4.97689291 16.27627557 -0.00014195 -0.00164021 0.16594996 -Pd 8.62023131 2.48844642 14.51667807 -0.00068773 -0.00010601 0.06865351 -Pd 4.31011567 0.00000000 12.75708089 0.00028961 0.00030087 -0.36330903 -Pd 6.46517355 1.24422325 10.99748340 -0.00086373 0.00050719 0.83950675 -Pd 8.62629818 2.49133304 19.77725208 -0.00920450 -0.00183965 -0.10605733 -Pd 4.31011567 0.00000000 18.03587275 0.00999914 0.00345963 -0.22653998 -Pd 6.46517355 1.24422325 16.27627557 0.00193009 -0.00133564 0.16828542 -Pd 10.77528914 6.22111608 14.51667807 0.00001848 0.00048314 0.06814070 -Pd 6.46517351 3.73266966 12.75708089 0.00008902 -0.00071367 -0.36329366 -Pd 8.62023139 4.97689291 10.99748340 -0.00079462 0.00026646 0.83578765 -Pd 10.77659864 6.21127602 19.77965224 0.01522409 -0.01166990 -0.10506486 -Pd 6.46517351 3.73266966 18.03587275 0.00425122 -0.01941541 -0.24667116 -Pd 8.62023139 4.97689291 16.27627557 0.00195761 -0.00148513 0.16093425 -C 4.26809614 4.06055237 24.18912016 -0.01657165 0.03170970 -0.02071119 -O 3.73380907 2.83384311 23.65863798 0.16747213 0.09128838 0.03514453 -36 -Lattice="8.93888298 0.0 0.17246113 3.47144395 9.66436437 0.31083269 0.0 0.0 39.70435231" Properties=species:S:1:pos:R:3:forces:R:3 energy=-148.0321599 stress="0.004000096610322477 0.0005821354761338932 -0.0005187214250979539 0.0005821354761338932 0.0038445227199260853 0.00011998161594944179 -0.0005187214250979539 0.00011998161594944179 0.002635345345316376" free_energy=-148.0321599 dataset=OC2020-S2EF pbc="T T T" -Ca 9.14643887 7.16397344 22.69033135 -0.22890800 0.07188538 -0.01623691 -Ca 6.78810658 3.49070443 17.63625874 -0.00576917 0.00255044 -0.03755156 -Ca 3.38767595 0.33264481 21.62076875 0.01175140 0.00470146 0.07935086 -Ca 4.35454293 6.18760107 16.87432262 0.26646825 -0.16908311 0.19129898 -Ca 5.90709170 5.57345440 23.52334472 -0.11897650 0.01359079 -0.07859156 -Ca 3.30070133 2.37694539 18.15675871 0.12702142 0.04158803 -0.06870897 -Ca 9.20570901 9.34441312 19.22952791 0.03562906 0.18852755 -0.28778759 -Ca 8.16728267 2.71441031 24.03369688 -0.02842085 -0.11677760 0.30852762 -Ca 3.86072500 8.88314412 23.95695136 -0.01454930 0.15279468 -0.07983402 -Ca 9.99402821 5.33221041 18.98023075 -0.12243777 0.03055354 -0.28753939 -Ca 3.43673730 7.77392656 20.35520490 0.08462108 0.05726282 0.04942280 -Ca 9.95646843 4.14978992 15.42650209 -0.41500554 0.12927426 0.25430310 -Ca 9.03366272 0.53543932 16.98524823 -0.41210475 -0.01554823 0.14234592 -Ca 2.39888607 4.27490942 21.90221968 0.04990895 0.03096134 -0.08187374 -Ca 10.12351452 7.75808754 15.74864524 -0.38522323 0.40140457 0.27475999 -Ca 9.07122242 1.71785981 20.53897648 -0.05536031 -0.06464903 -0.17318414 -Ca 6.69830992 6.52749174 19.63171688 -0.02858662 -0.04699696 0.07976914 -Ca 5.37744926 0.66852873 24.47328705 0.07971626 0.00116289 -0.07552794 -Ca 5.80964983 2.96429472 21.26246451 0.02064482 -0.03672612 -0.41759250 -Ca 6.86194193 9.00452245 16.47213326 0.35539432 -0.18099299 0.18290052 -H 9.01608443 0.92050693 26.14024734 0.00346021 0.05393048 -0.06289877 -H 7.60645630 5.32711777 25.80190425 -0.64111333 -0.15657635 -0.03605007 -H 6.50772678 1.71102275 26.90854349 -0.14186687 -0.07475967 -0.04656620 -H 7.05157769 3.97269837 27.51515622 -0.04406239 -0.02132361 0.32943113 -Pt 6.85185864 0.05247122 21.64820611 0.21752351 0.13176948 0.24355920 -Pt 7.90415074 6.09269895 16.85787486 0.34956453 0.02796153 0.12172096 -Pt 6.78629841 8.24093919 24.13645921 0.09095849 -0.05471134 -0.09758125 -Pt 4.11559215 4.89958214 19.50219634 -0.03201522 0.09610780 -0.33245110 -Pt 4.21522126 3.02988241 23.52128831 0.09843233 -0.07484581 -0.17127947 -Pt 5.65610111 9.43931525 19.24597527 -0.07575752 0.19405251 -0.26630814 -Pt 5.97321575 0.96806769 16.29082111 0.07868129 -0.55902766 0.67037068 -Pt 8.39236761 4.59220432 21.39198505 -0.06461552 -0.27519763 0.23900270 -C 6.45485714 2.40636149 26.04049102 0.31432898 0.26266316 0.70185597 -C 6.76918339 3.61768365 26.52888110 -0.02721336 -0.19176061 -1.25889715 -O 8.93145704 0.88108270 25.17308873 -0.12080374 0.03121948 -0.22359147 -O 6.83858550 4.73019869 25.57538031 0.77868511 0.11501452 0.23143236 -56 -Lattice="13.92854481 0.0 1.07458401 1.14832451 8.95264687 -0.25298777 0.0 0.0 31.07389896" Properties=species:S:1:pos:R:3:forces:R:3 energy=-338.77220885 stress="0.0071166104984771985 0.0023932017171024744 -5.902656347137231e-05 0.0023932017171024744 0.006507713815468004 0.0002771213511892983 -5.902656347137231e-05 0.0002771213511892983 0.004646809504861301" free_energy=-338.77220885 dataset=OC2020-S2EF pbc="T T T" -Sn 0.07134687 0.29054732 16.20560384 0.00174676 0.02101975 -0.03432896 -Sn 4.79850545 3.30520854 15.22561333 0.04319070 0.41649253 0.17690157 -Sn 3.39019333 6.16378645 17.43877950 0.04156877 -0.01505863 -0.01139887 -Sn 3.64252384 0.85527778 17.66537184 0.03910758 0.02228505 -0.02882413 -Sn 1.15677578 3.77292982 16.08262619 -0.07241508 -0.01122878 0.02602485 -Sn 6.61402243 7.17837085 18.65042355 0.02566749 -0.00070148 -0.01712154 -Sn 6.15679871 0.32099286 12.85477380 0.59713440 -0.48936744 -0.19915084 -Sn 3.92797140 3.30520854 11.27421446 0.06038186 0.39224119 1.06619536 -Sn 2.56967814 6.28942413 13.64505368 -0.12606879 0.47055359 -0.74875821 -Sn 2.59336927 0.81836217 13.63983409 -0.44352519 -0.51489068 -0.41707177 -Sn 7.32881435 3.80257776 12.59656676 -0.18445099 0.68829467 0.32339487 -Sn 5.97052108 6.78679335 14.96740598 0.19705929 -0.13698177 -0.36607022 -Sn 7.03788051 0.27069322 16.68546668 -0.00728635 -0.02549202 -0.01219946 -Sn 11.76277786 3.30520854 15.76290534 0.06778763 0.37205205 0.20943230 -Sn 10.36721911 6.13979210 17.96030944 0.02039577 0.00954400 -0.00785938 -Sn 10.63988854 0.82486062 18.22357188 -0.04711840 0.04902868 -0.05939039 -Sn 8.09159046 3.78012855 16.61243417 -0.03732658 0.00765910 0.03031792 -Sn 13.59000049 7.13893909 19.23991128 0.03552032 -0.04615220 -0.10083545 -Sn 13.12107112 0.32099286 13.39206581 0.68771209 -0.50056166 -0.14380166 -Sn 10.89224381 3.30520854 11.81150647 0.02585717 0.42727249 1.07156810 -Sn 9.53395054 6.28942413 14.18234569 -0.10360156 0.46323419 -0.81049317 -Sn 9.55764167 0.81836217 14.17712610 -0.39595092 -0.55843029 -0.39231879 -Sn 14.29308676 3.80257776 13.13385876 -0.17366402 0.61762174 0.34685559 -Sn 12.93479349 6.78679335 15.50469798 0.23221746 -0.14214784 -0.35064099 -H 7.13388026 0.39347698 22.11240214 -0.21895680 -0.00859321 -0.06150729 -H 4.85866821 3.34830121 19.91401181 -0.06777529 0.00996551 -0.08789741 -H 4.61916341 0.93924197 20.89971910 0.10562566 0.10650417 0.06905298 -H 6.28575604 3.04839363 22.38055265 -0.06577611 -0.06270366 -0.08871435 -Ir 5.96609672 0.79063224 19.16164080 -0.09408720 -0.00222892 0.14889661 -Ir 3.40883898 3.53817494 17.50347028 0.02865229 -0.03093978 -0.00802959 -Ir 1.22323037 6.53810879 16.01328326 -0.13680611 -0.22822865 0.07994404 -Ir 3.59095291 8.03021654 15.49164959 0.51957663 0.16437312 0.32720257 -Ir 1.21333679 1.88248640 17.94569736 -0.00004129 -0.04707806 -0.13689771 -Ir 5.77826593 5.12319273 17.10681372 0.06163045 0.01522207 -0.10131400 -Ir 4.81035094 0.56967751 15.22300338 -0.20476741 -0.07799675 -0.33716106 -Ir 2.58152363 3.55389310 13.64244404 -0.23176793 -0.36682278 -0.60541121 -Ir 7.31696872 6.53810879 12.59917639 0.14725320 -0.12408358 0.87844924 -Ir 2.72041885 8.03021654 11.54025072 -0.84141322 -0.00775322 1.17480464 -Ir 7.17807349 2.06178535 14.70136971 0.05507726 0.35510977 -0.43623144 -Ir 4.94924617 5.04600095 13.12081006 0.50443217 -0.42436648 -0.57315789 -Ir 12.88679469 0.71843389 19.62909586 -0.03851802 -0.01338955 -0.06392545 -Ir 10.32946492 3.51210358 18.01932928 -0.00185822 -0.04617115 -0.10335767 -Ir 8.18750277 6.53810879 16.55057526 -0.07059254 -0.26619770 0.11596856 -Ir 10.55522531 8.03021654 16.02894159 0.55201775 0.19033212 0.36347934 -Ir 8.18279213 1.83708663 18.43874891 0.04852571 0.00922269 -0.08354514 -Ir 12.75210336 5.11518754 17.63826871 0.06349073 -0.00308865 -0.10926419 -Ir 11.77462335 0.56967751 15.76029538 -0.17863000 -0.12415167 -0.34933763 -Ir 9.54579603 3.55389310 14.17973604 -0.23561849 -0.36280839 -0.61338250 -Ir 14.28124113 6.53810879 13.13646839 0.06163634 -0.11636265 0.92237231 -Ir 9.68469126 8.03021654 12.07754272 -0.84621949 0.00163624 1.21325532 -Ir 14.14234590 2.06178535 15.23866171 0.01632348 0.33800707 -0.29474636 -Ir 11.91351858 5.04600095 13.65810206 0.48247945 -0.37684117 -0.63655788 -C 5.61705933 1.31121782 21.26787825 -0.00052134 -0.18031365 0.18923002 -C 5.71468505 2.68554366 21.51695836 -0.01694332 0.07803566 -0.20648654 -O 6.17013723 0.45821231 22.26475527 0.02433523 0.29610575 -0.35254051 -O 5.20434902 3.67976302 20.78705396 0.09529703 -0.21068077 0.21638346 -105 -Lattice="16.56602192 0.0 -0.0 -0.0 11.06622354 -3.97590465 0.0 0.0 31.8072372" Properties=species:S:1:pos:R:3:forces:R:3 energy=-591.33134827 stress="0.01630756919106331 0.00011149636543242213 3.20416297014537e-05 0.00011149636543242213 0.013006866702120836 -0.0021812711935934896 3.20416297014537e-05 -0.0021812711935934896 0.008332958330982033" free_energy=-591.36554769 dataset=OC2020-S2EF pbc="T T T" -Al 4.15082933 6.62965147 16.03332152 -0.00373794 -0.00414856 -0.04655950 -Al 4.14150548 1.03758882 16.18425823 -0.00569389 -0.11185851 -0.25459627 -Al 12.38172591 9.96702352 15.84029516 0.00303483 -0.07577159 -0.09536871 -Al 12.42198697 4.45261279 16.05532226 -0.01426974 -0.04159428 0.02944067 -Al 6.80023223 9.20918873 16.12655533 -0.01030675 -0.05900230 -0.08860278 -Al 6.78509618 3.83168444 16.29210866 -0.02526998 -0.03426434 0.02770748 -Al 9.82254306 7.09000161 16.25857254 0.02713736 -0.00018216 -0.04834962 -Al 9.79995711 1.64063570 16.18425835 -0.11234578 0.06073622 -0.13635960 -Al 1.49462659 9.19587794 16.13023045 0.01316254 -0.06546858 -0.07785494 -Al 1.51506210 3.81531949 16.28579754 0.02370935 -0.03002767 0.03188198 -Al 15.06639123 7.00448006 16.36204307 -0.02653777 0.01340982 0.08290999 -Al 15.04907577 1.64063570 16.18425835 0.04452569 -0.00587203 -0.06815500 -Al 8.28301096 5.44364036 14.19630586 -0.03596884 -0.04986611 -0.06413212 -Al 8.32857116 0.03796467 18.31937429 0.02130886 0.01461388 -0.01660129 -Al 0.00000000 5.44364036 14.19630586 0.07340380 0.05528974 -0.22366528 -Al 16.50540237 0.01302163 18.32795294 -0.01488934 -0.01034215 -0.03429783 -Al 4.14150548 6.57070059 12.20835358 0.00863642 0.20035759 -0.48578813 -Al 4.14150548 1.03758882 12.20835358 -0.00328366 0.35363159 1.45419593 -Al 12.42451644 9.84969190 12.20835350 0.03234602 -0.04716703 -0.21438552 -Al 12.42451644 4.31658013 12.20835350 0.01235974 0.08597853 -0.19318217 -Al 6.76606481 9.24664491 12.20835342 0.10838458 -0.03038057 -0.35985719 -Al 6.76606481 3.71353314 12.20835342 -0.01918604 -0.05039734 -0.20643709 -Al 9.79995711 7.17374747 12.20835370 0.06554729 0.21020451 -0.73995330 -Al 9.79995711 1.64063570 12.20835370 -0.08503110 0.17149637 0.56809458 -Al 1.51694615 9.24664491 12.20835342 -0.12262359 -0.04089969 -0.32716231 -Al 1.51694615 3.71353314 12.20835342 0.01525030 -0.05572400 -0.20523528 -Al 15.04907577 7.17374747 12.20835370 -0.08095979 0.22482639 -0.69044277 -Al 15.04907577 1.64063570 12.20835370 0.09226235 0.17815913 0.56279916 -Al 8.28301096 5.44364036 10.22040121 0.13186754 0.44623795 -0.18048923 -Al 8.28301096 10.97675213 10.22040121 0.08800284 -0.34129365 -0.62920671 -Al 0.00000000 5.44364036 10.22040121 -0.14233985 0.42901907 -0.18026645 -Al 0.00000000 10.97675213 10.22040121 -0.09990098 -0.34576684 -0.60004109 -H 15.29163662 9.24458592 19.03432035 -0.05597228 -0.00828800 -0.06212473 -H 14.50837058 5.81432985 18.39683028 0.01063078 -0.04954964 0.00203251 -H 13.61644155 8.51086565 20.19334379 -0.05739646 0.00496675 -0.16919696 -H 12.46489893 9.32896023 19.08699373 0.09431337 -0.07383529 -0.02359504 -H 12.57275301 6.74497170 18.99701189 0.05401798 0.06428031 -0.04895069 -Pt 10.87391244 5.74358625 14.19630590 0.44015896 0.42492992 0.57580848 -Pt 10.90928371 0.26215972 18.23208712 -0.05550927 -0.02954993 -0.04294249 -Pt 5.82000331 10.68233171 14.27105303 0.06044174 -0.03880490 -0.03506749 -Pt 5.69210948 5.14369446 14.19630582 0.18862857 -0.20907975 0.12954267 -Pt 13.78994578 8.53393463 14.19630586 0.33279904 -0.06328321 -0.44016318 -Pt 13.78164935 3.14124593 17.84200662 0.04120255 -0.01633737 -0.14152693 -Pt 2.77607614 7.88645786 14.19630586 -0.27333727 0.01891706 -0.25057375 -Pt 2.79403487 2.38887929 17.91667403 0.04855907 -0.02506347 -0.19460985 -Pt 11.05908710 8.53393463 14.19630586 -0.31331457 -0.15538240 -0.52811787 -Pt 11.05725572 3.14004159 17.82032470 -0.03652990 -0.03556564 -0.16210035 -Pt 5.50693482 7.88645786 14.19630586 0.33175043 0.04829623 -0.26341091 -Pt 5.48954845 2.38971313 17.91370073 -0.03169789 0.00434285 -0.19285970 -Pt 12.40548987 7.43626031 16.41484654 0.01787048 -0.01187446 -0.09857941 -Pt 12.42451644 1.43413377 16.18425835 0.03982444 -0.53461026 0.06870235 -Pt 4.14404025 9.22273755 16.17751171 -0.00797762 -0.05702629 -0.18604150 -Pt 4.14587013 4.17383326 16.29716036 -0.00241814 -0.06731037 -0.02331362 -Pt 2.46055571 10.68295540 14.27192343 -0.08107123 -0.05972498 -0.02694490 -Pt 2.59090148 5.14369446 14.19630582 -0.08088161 -0.22069958 0.10073970 -Pt 13.97512044 5.74358625 14.19630590 -0.33506418 0.49781888 0.69974400 -Pt 13.92999957 0.24794516 18.25256311 0.04504632 -0.03649213 -0.05109251 -Pt 8.28301096 8.21019624 14.19630586 0.05386624 -0.15337924 -0.69387646 -Pt 8.33682585 2.63616755 18.03050331 0.00531672 -0.14836645 -0.14930830 -Pt 0.00000000 8.21019624 14.19630586 -0.15192855 -0.12848005 -0.68921341 -Pt 16.50733762 2.60503638 18.04882447 -0.01172767 -0.18538499 -0.12792667 -Pt 7.17587539 6.56943859 16.17901496 0.02104144 -0.03674764 -0.17549738 -Pt 7.13976659 1.02053134 16.18425807 0.26278477 -0.52928081 -0.25972268 -Pt 9.40648626 9.67093697 16.16755585 0.01685402 -0.08900126 -0.22688620 -Pt 9.30673429 4.62441735 16.33278025 -0.06067100 -0.00546786 -0.08472525 -Pt 1.10412072 6.55299076 16.16782895 -0.05130393 -0.03490776 -0.15735029 -Pt 1.14324437 1.02053134 16.18425807 -0.26980637 -0.53574946 -0.22193415 -Pt 15.49260582 9.60790886 16.20671764 -0.04921090 -0.10408418 -0.04086807 -Pt 15.55521048 4.49472043 16.24913609 0.03393372 0.00227235 -0.05190047 -Pt 10.87391244 5.74358625 10.22040125 -0.30895677 -0.02821184 1.12225300 -Pt 10.87391244 0.21047448 14.19630590 -0.61059000 -0.28627849 -0.23046470 -Pt 5.69210948 10.67680623 10.22040117 -0.43097663 -0.23183057 -0.03011389 -Pt 5.69210948 5.14369446 10.22040117 0.31296131 0.02196987 1.03625608 -Pt 13.78994578 8.53393463 10.22040121 0.03827431 0.10930933 0.92368922 -Pt 13.78994578 3.00082286 14.19630586 0.17872323 0.07298445 -0.02921791 -Pt 2.77607614 7.88645786 10.22040121 -0.05791460 -0.05054534 0.78678692 -Pt 2.77607614 2.35334609 14.19630586 0.05439965 0.09738828 -0.07470358 -Pt 11.05908710 8.53393463 10.22040121 -0.03497653 0.10667057 0.91543478 -Pt 11.05908710 3.00082286 14.19630586 -0.23471330 0.13424447 -0.01843823 -Pt 5.50693482 7.88645786 10.22040121 0.05112501 -0.05117988 0.78597320 -Pt 5.50693482 2.35334609 14.19630586 -0.04793325 0.11080271 -0.08150863 -Pt 12.42451644 6.96724554 12.20835370 -0.01399923 0.10984425 -0.51455059 -Pt 12.42451644 1.43413377 12.20835370 0.01822109 0.90770457 0.42348896 -Pt 4.14150548 9.45314694 12.20835338 -0.00639103 0.35533197 0.00182846 -Pt 4.14150548 3.92003517 12.20835338 0.00344763 -0.51107700 -0.63779604 -Pt 2.59090148 10.67680623 10.22040117 0.43769890 -0.24107506 -0.01808855 -Pt 2.59090148 5.14369446 10.22040117 -0.32915528 0.03329347 1.04786173 -Pt 13.97512044 5.74358625 10.22040125 0.31793630 -0.01837047 1.14182411 -Pt 13.97512044 0.21047448 14.19630590 0.59359764 -0.29667541 -0.18908971 -Pt 8.28301096 8.21019624 10.22040121 0.01034277 -0.05168841 0.66401394 -Pt 8.28301096 2.67708447 14.19630586 0.00577062 0.21959240 0.14308499 -Pt 0.00000000 8.21019624 10.22040121 -0.02960787 -0.04636985 0.64386196 -Pt 0.00000000 2.67708447 14.19630586 0.08370125 0.03739847 -0.07398154 -Pt 7.13976659 6.55364311 12.20835342 0.07239608 0.01766185 0.09589527 -Pt 7.13976659 1.02053134 12.20835342 0.15526739 0.73283237 0.36443142 -Pt 9.42625533 9.86674926 12.20835370 -0.19560198 0.41822474 0.13613965 -Pt 9.42625533 4.33363749 12.20835370 -0.32202455 -0.67381312 -0.54120177 -Pt 1.14324437 6.55364311 12.20835342 -0.06893250 0.06869654 0.10420709 -Pt 1.14324437 1.02053134 12.20835342 -0.18513904 0.75251396 0.40222635 -Pt 15.42277755 9.86674926 12.20835370 0.20470148 0.44023699 0.11286320 -Pt 15.42277755 4.33363749 12.20835370 0.30761655 -0.66488250 -0.60493215 -C 13.38647618 8.72866054 19.12979498 0.01237184 -0.09764860 -0.01566340 -C 13.18791203 7.40809688 18.36709409 -0.05567255 0.04055290 0.10255374 -O 14.46591369 9.57540791 18.63482928 -0.02258623 -0.08933389 -0.08543925 -O 14.57322689 6.80535067 18.33383931 -0.03519801 0.08529588 -0.15567226 -149 -Lattice="13.55002188 0.0 0.0 0.0 30.55340502 3.91155439 0.0 0.0 31.29243512" Properties=species:S:1:pos:R:3:forces:R:3 energy=-642.40211682 stress="0.006565197028494801 9.795125453874055e-05 1.1686470615612169e-05 9.795125453874055e-05 0.00639365800062984 0.0004672415951408695 1.1686470615612169e-05 0.0004672415951408695 0.002059370719285932" free_energy=-642.44779801 dataset=OC2020-S2EF pbc="T T T" -Ca 2.25833703 7.74217692 14.99429166 0.09802737 0.08646869 0.06393044 -Ca 5.64584250 7.74217692 13.03851446 -0.15796702 -0.10340531 0.22478846 -Ca 3.38750547 2.44229132 13.03851458 0.11721991 -0.06644181 -0.08448797 -Ca 0.00000000 2.44229132 14.99429178 -0.01171048 -0.10977632 -0.20060731 -Ca 1.12916844 17.92664546 16.95006909 -0.03304235 -0.05587181 0.07501734 -Ca 4.51667391 17.92664546 14.99429189 -0.14323149 0.07225691 -0.05666228 -Ca 2.25833703 12.62675956 14.99429197 0.17315141 -0.02574298 -0.20481422 -Ca 5.64584250 12.62675956 16.95006917 0.02929707 -0.23142773 -0.09152916 -Ca 3.38750547 28.11111370 16.95006897 -0.00933684 0.17637544 -0.10076635 -Ca 0.00000000 28.11111370 18.90584617 -0.07176878 0.09253594 -0.06328190 -Ca 1.12916844 22.81122810 16.95006909 0.02515594 -0.20000848 0.09211062 -Ca 4.51667391 22.81122810 14.99429189 0.08254012 -0.16348678 0.13477228 -Ca 2.14756275 8.33202568 19.61435896 0.00330900 0.01806006 -0.04418833 -Ca 5.55726126 7.79521977 17.16992258 0.01061405 0.04890911 -0.02174620 -Ca 3.44954858 2.35477292 17.05693217 0.00829463 -0.03422418 -0.02142254 -Ca 13.50815136 2.22347700 19.08907581 -0.01757221 -0.02751799 -0.08064185 -Ca 1.11849862 18.05916841 20.98554301 -0.01401147 0.04435010 -0.10037648 -Ca 4.46209104 18.00125107 19.01152573 0.00942199 0.03070288 -0.00628255 -Ca 2.21575202 12.52490642 19.03106519 0.01259860 -0.00805527 -0.02183059 -Ca 5.80721933 12.74120009 20.82250140 -0.00512415 -0.00695007 -0.08867311 -Ca 3.35469409 28.21680282 20.99801222 0.00946698 0.04708670 -0.02406538 -Ca 0.01543862 28.36019911 22.84471971 -0.01462012 0.09038147 -0.09818201 -Ca 1.17503798 22.62386790 20.99955341 0.01301610 -0.02128024 -0.08602725 -Ca 4.58166456 22.67251350 19.08766413 -0.01385501 -0.03394556 0.00063362 -Ca 9.03334797 7.74217692 14.99429166 0.09945339 0.08519281 -0.01551774 -Ca 12.42085344 7.74217692 13.03851446 -0.13308208 -0.10884695 0.24001400 -Ca 10.16251641 2.44229132 13.03851458 0.13275392 -0.05281958 -0.06117252 -Ca 6.77501094 2.44229132 14.99429178 0.04570497 0.01635722 0.02272439 -Ca 7.90417938 17.92664546 16.95006909 -0.05952230 -0.01814184 0.02657181 -Ca 11.29168485 17.92664546 14.99429189 -0.13901516 0.06784041 -0.06890908 -Ca 9.03334797 12.62675956 14.99429197 0.17648908 -0.06412438 -0.30375437 -Ca 12.42085344 12.62675956 16.95006917 0.04057151 -0.24512329 -0.17260396 -Ca 10.16251641 28.11111370 16.95006897 -0.00634910 0.18360000 -0.10862842 -Ca 6.77501094 28.11111370 18.90584617 -0.06861866 0.09838262 -0.05810034 -Ca 7.90417938 22.81122810 16.95006909 0.03072745 -0.19607323 0.08496765 -Ca 11.29168485 22.81122810 14.99429189 0.08399511 -0.16579749 0.14060103 -Ca 8.90123837 7.56194269 18.91526871 -0.01988369 0.03657518 -0.06089666 -Ca 12.47015953 7.77345413 17.17516664 0.00614306 0.02576724 -0.01077039 -Ca 10.24764808 2.29967322 17.07660592 -0.02228839 -0.02336834 -0.01981715 -Ca 6.79670019 2.30581506 18.99898650 0.01249475 -0.01958423 -0.09087146 -Ca 7.88951731 18.06980466 20.98854192 -0.01789318 0.04313811 -0.10482976 -Ca 11.23250066 18.04136494 19.01889740 0.01019944 0.02348270 -0.00503736 -Ca 9.02479573 12.73160845 18.88149952 0.00513500 -0.02977706 -0.00694622 -Ca 12.47411003 12.79557965 20.69847657 0.02276245 0.00773474 -0.11494011 -Ca 10.13201084 28.20333457 20.98923027 0.00980401 0.04875235 -0.01935639 -Ca 6.77787962 28.35029156 22.84511482 -0.00403823 0.08607346 -0.09677682 -Ca 7.94767536 22.62497668 20.99868462 0.01466000 -0.02251651 -0.08301242 -Ca 11.35775557 22.67745124 19.08588958 -0.01072734 -0.03483149 -0.00053158 -Si 1.12916844 9.76913503 13.03851462 -0.07307351 0.48655589 0.48927510 -Si 4.51667391 9.76913503 14.99429182 -0.31078477 0.22214017 0.10435697 -Si 1.12916844 0.41533352 13.03851478 -0.15022680 -0.55935210 -0.09992468 -Si 4.51667391 0.41533352 14.99429197 0.12270877 -0.60099212 -0.03458232 -Si 3.38750547 5.57821582 13.03851474 0.50376214 -0.14107561 0.48274640 -Si 0.00000000 5.57821582 14.99429193 -0.02582201 -0.06771694 -0.16876498 -Si 2.25833703 4.60625242 14.99429182 -0.03887018 -0.14486895 -0.25557449 -Si 5.64584250 4.60625242 13.03851462 -0.51298491 0.18899335 0.63627252 -Si 3.38750547 19.95360327 16.95006889 -0.12578578 0.60466710 -0.14623620 -Si 0.00000000 19.95360327 14.99429170 0.14471340 0.46757120 -0.15358755 -Si 3.38750547 10.59980175 16.95006905 0.51720119 -0.55411888 0.35806907 -Si 0.00000000 10.59980175 14.99429185 0.12679657 -0.75181243 -0.80414641 -Si 2.25833703 15.76268405 14.99429182 0.60032174 -0.30354558 0.55431142 -Si 5.64584250 15.76268405 16.95006901 -0.03159837 0.16463793 -0.06675759 -Si 1.12916844 14.79072097 16.95006893 0.27712985 0.08158271 -0.13688544 -Si 4.51667391 14.79072097 14.99429174 -0.70583515 0.05870478 0.41624357 -Si 2.25833703 30.13807150 18.90584628 -0.11796388 0.56820102 -0.08642097 -Si 5.64584250 30.13807150 16.95006909 0.16981679 0.48018440 -0.11391927 -Si 2.25833703 20.78426999 14.99429174 -0.10350977 -0.37567246 -0.12065333 -Si 5.64584250 20.78426999 16.95006893 0.12758160 -0.56347649 -0.05919366 -Si 1.12916844 25.94715260 16.95006893 -0.23047834 -0.41754460 -0.41176260 -Si 4.51667391 25.94715260 18.90584613 0.01611546 0.10845746 -0.05664837 -Si 3.38750547 24.97518920 16.95006913 0.16802796 -0.19605259 0.16590903 -Si 0.00000000 24.97518920 14.99429193 -0.01457858 0.29155809 1.07637427 -Si 1.12916844 9.76913503 16.95006901 -0.31274620 0.49901305 0.71519325 -Si 4.69390183 10.17308587 19.20720307 -0.01212297 0.01382068 -0.06936407 -Si 1.12916844 0.41533352 16.95006917 0.22390148 -0.63553604 0.24884913 -Si 4.58498310 0.07706271 19.06337209 0.02880489 0.00072458 -0.07529671 -Si 3.40835530 5.58470903 16.85675962 -0.01594942 -0.04045677 0.00602463 -Si 13.28707192 5.31517605 19.10119850 0.08544042 0.01165631 -0.18072781 -Si 2.06318297 5.23807637 18.85115786 -0.07171787 0.01580694 -0.16955370 -Si 5.66031947 4.59014131 17.01764772 -0.04773683 -0.05250368 -0.03507795 -Si 3.34309270 20.20046317 21.00204441 -0.02914683 -0.01824854 -0.08852717 -Si 0.00000000 19.95360327 18.90584609 -0.16141436 0.95142659 0.21560517 -Si 3.59560494 10.70011439 21.10894504 0.00990354 0.01929911 -0.11913247 -Si 13.43511431 10.42092073 19.09518120 -0.01691295 0.02798836 -0.04413421 -Si 2.20079618 15.78112945 19.00532278 0.01821793 0.00808092 -0.03555808 -Si 6.33154013 15.80799384 19.74213000 0.01621100 0.03251906 0.02255175 -Si 1.21916159 14.76566442 20.96584994 -0.06092893 -0.01577936 -0.16860998 -Si 4.42177308 14.72000022 18.78740606 -0.02093435 -0.00938636 -0.02176818 -Si 2.21956350 30.49994114 22.98413897 -0.01634750 -0.00283173 -0.10130229 -Si 5.64584250 30.13807150 20.86162348 -0.28339148 0.99436510 0.01642125 -Si 2.25833703 20.78426999 18.90584613 0.16133132 -0.68357382 0.16863041 -Si 5.70004475 20.40033957 21.01572088 0.02172757 -0.00459505 -0.09028677 -Si 1.12756439 26.02346003 21.01615972 0.02154590 -0.01870356 -0.11838539 -Si 5.40999732 25.98716809 21.33185760 -0.05094895 0.01810963 -0.10181745 -Si 3.34638874 24.83954400 20.80944585 -0.01604241 0.06774745 -0.04848703 -Si 0.03663343 24.99234922 19.02600880 0.08610580 -0.02371092 -0.03801621 -Si 7.90417938 9.76913503 13.03851462 -0.09167549 0.52665703 0.56218565 -Si 11.29168485 9.76913503 14.99429182 -0.08315933 0.28460191 0.15945251 -Si 7.90417938 0.41533352 13.03851478 -0.15740831 -0.56108457 -0.11025810 -Si 11.29168485 0.41533352 14.99429197 0.16058279 -0.64769895 -0.11391540 -Si 10.16251641 5.57821582 13.03851474 0.64705914 -0.06828391 0.28641762 -Si 6.77501094 5.57821582 14.99429193 -0.23029183 -0.01524001 -0.13686534 -Si 9.03334797 4.60625242 14.99429182 0.01526014 -0.08956473 0.04304170 -Si 12.42085344 4.60625242 13.03851462 -0.56231534 0.21725201 0.51580119 -Si 10.16251641 19.95360327 16.95006889 -0.14292737 0.63717582 -0.17380186 -Si 6.77501094 19.95360327 14.99429170 0.15681035 0.48431104 -0.15102712 -Si 10.16251641 10.59980175 16.95006905 -0.16860370 -0.60638163 -0.46651956 -Si 6.77501094 10.59980175 14.99429185 0.12099768 -0.87294447 -0.67155046 -Si 9.03334797 15.76268405 14.99429182 0.52438778 -0.33138781 0.53220530 -Si 12.42085344 15.76268405 16.95006901 0.04338637 0.18855503 -0.11173620 -Si 7.90417938 14.79072097 16.95006893 0.18837057 0.36120436 -0.30958524 -Si 11.29168485 14.79072097 14.99429174 -0.68849645 0.09514151 0.42061043 -Si 9.03334797 30.13807150 18.90584628 -0.12748155 0.57864865 -0.07765128 -Si 12.42085344 30.13807150 16.95006909 0.15545960 0.47172598 -0.09930129 -Si 9.03334797 20.78426999 14.99429174 -0.10303517 -0.38396206 -0.12655483 -Si 12.42085344 20.78426999 16.95006893 0.13055508 -0.54473802 -0.05363040 -Si 7.90417938 25.94715260 16.95006893 -0.22281152 -0.40733357 -0.41041791 -Si 11.29168485 25.94715260 18.90584613 0.00915609 0.10326998 -0.04975914 -Si 10.16251641 24.97518920 16.95006913 0.18123466 -0.19883688 0.15759181 -Si 6.77501094 24.97518920 14.99429193 -0.02204917 0.28739656 1.08129621 -Si 7.90417938 9.76913503 16.95006901 0.16464515 0.50508981 -0.07364716 -Si 11.00800891 10.11064266 19.09240779 0.00991305 -0.00078201 -0.01571170 -Si 7.90417938 0.41533352 16.95006917 0.20742774 -0.94106052 0.21609083 -Si 11.34108837 0.01217187 19.07168614 0.03098026 0.02068153 -0.08028153 -Si 10.31509210 5.59318454 16.85538948 -0.00061179 0.02890346 -0.00918290 -Si 6.68260196 5.52563493 18.96480162 0.05681525 0.02989813 -0.12494731 -Si 8.46978914 4.49243641 17.86496300 -0.02064886 -0.04770999 0.04561070 -Si 12.49734968 4.53568139 16.95136389 -0.05519849 -0.04644031 0.02720794 -Si 10.11685175 20.22102042 21.00908908 -0.02560911 -0.01683928 -0.08661978 -Si 6.77501094 19.95360327 18.90584609 -0.19048139 0.91367199 0.21198427 -Si 9.16997948 10.17217202 20.67666332 -0.00075564 0.04802093 -0.13510983 -Si 7.13629775 10.40747479 19.09080245 -0.00022406 0.03030671 -0.01594744 -Si 8.97207951 15.84323963 18.98989952 0.01757148 0.01765274 -0.02394771 -Si 13.06897632 15.85727037 19.77756117 0.00324103 0.03224761 0.01349156 -Si 8.06987718 14.82403548 20.98740440 -0.06517240 -0.00787492 -0.15961847 -Si 11.19338866 14.78485196 18.79113271 -0.02207533 -0.00262927 -0.00797399 -Si 8.97786808 30.43961956 22.96258451 -0.02769508 0.00070829 -0.08754425 -Si 12.42085344 30.13807150 20.86162348 -0.29483077 0.93301967 0.02715552 -Si 9.03334797 20.78426999 18.90584613 0.16569220 -0.68899958 0.17392362 -Si 12.47573238 20.40970205 21.01619446 0.01775141 -0.01286108 -0.09056988 -Si 7.89424478 26.02185078 21.00524230 0.01926064 -0.01742068 -0.12052737 -Si 12.18962868 25.98470304 21.32776564 -0.05159885 0.01407969 -0.09894446 -Si 10.12100781 24.83763197 20.81219105 -0.01009741 0.06631978 -0.04602561 -Si 6.80797760 24.99030000 19.01793086 0.07946628 -0.02107069 -0.04097677 -H 3.79133799 4.60588670 21.67437849 -0.01827370 0.15644278 -0.04582278 -H 2.74240654 5.88191697 22.32184467 0.11408780 -0.03104105 -0.10974466 -H 4.37880109 6.29381292 21.78892660 -0.11054326 -0.06775513 -0.05593258 -C 2.93341483 5.97112313 20.19059890 0.12128511 -0.01661156 0.19908977 -C 3.50148324 5.66694657 21.53452931 -0.04618771 0.05042712 0.05468964 -35 -Lattice="11.55661501 0.0 2.75734366 6.49975196 7.15569597 1.46203513 0.0 0.0 37.77349168" Properties=species:S:1:pos:R:3:forces:R:3 energy=-157.04709095 stress="0.005989414828190708 0.00010038964987498589 0.0003020479351136466 0.00010038964987498589 0.003078068176739182 3.846673281827482e-06 0.0003020479351136466 3.846673281827482e-06 0.0034175308445494454" free_energy=-157.04709095 dataset=OC2020-S2EF pbc="T T T" -Ca 5.97713310 5.50129155 19.01398045 0.11399028 0.12602403 -0.20860097 -Ca 13.01965637 3.71236756 18.35563618 0.50718921 -0.76736873 0.71317972 -Ca 8.62246422 1.88964793 24.42353293 0.00574280 -0.07484886 -0.03943696 -Ca 4.02900510 0.16223451 21.03328918 -0.02341221 -0.01141709 0.09783069 -Ca 12.07923387 1.65440442 22.38867921 0.05272342 -0.04613820 -0.10309741 -Ca 14.06489409 7.02117640 20.43502641 0.09718350 -0.01587997 0.06147767 -Ca 9.55080234 5.23225241 17.01933849 -0.86499282 0.44956830 0.75598197 -Ca 5.20756363 3.69825316 22.79670812 0.10714436 0.00624605 -0.05906288 -As 10.02400496 3.84522164 21.43809679 -0.21220619 -0.16286670 0.06316514 -As 5.50991322 2.05629765 18.02240886 -0.08882821 -0.25463521 -0.36169671 -As 0.99582147 0.26737365 14.60672093 -0.47821793 0.27610943 0.61361497 -As 14.55701339 5.61762485 24.79126626 -0.00264999 -0.02508087 -0.04570357 -As 8.03236201 3.31047433 19.96456287 0.38630032 0.25496303 -0.25760025 -As 3.51827027 1.52155034 16.54887495 -0.19684232 -0.50010878 -0.26417557 -As 11.22264841 0.12760681 25.42121310 -0.05658602 0.07888139 0.00018858 -As 12.54645375 5.09939832 23.38025080 0.20522309 0.13297994 0.25821581 -As 8.98055863 6.93282431 19.48784596 0.27500338 0.20986205 -0.17394219 -As 16.02308190 5.14390031 18.82950169 0.41858467 -0.03803342 0.26471236 -As 11.53903648 3.33338945 24.85184534 0.08952575 -0.04877896 -0.06759971 -As 6.99489841 1.56605233 21.44149876 -0.20902105 -0.38774558 0.05901537 -As 9.07580834 0.22287166 21.91481370 -0.08845165 0.25725355 0.33355872 -As 11.06146856 5.58964364 19.96116091 0.10891742 0.31640188 -0.19220292 -As 6.54737681 3.80071965 16.54547298 -0.92272256 0.47656295 0.03791224 -As 1.63074171 1.67819718 22.68256223 -0.06518260 -0.02638574 -0.12948707 -As 11.31760287 1.33159760 19.24982671 0.30682180 -0.29320990 -0.45377296 -As 12.94330316 6.49384998 26.65473923 0.02360385 0.04134978 -0.07191822 -As 8.78917135 4.90944558 23.32385890 -0.02455711 -0.02156240 -0.17657546 -As 4.27507961 3.12052159 19.90817097 -0.29816493 0.05261958 0.07588856 -As 6.85318032 6.00521820 22.16136115 0.05088683 -0.06895780 -0.10726749 -As 13.78128736 4.03517438 21.49448869 0.40271995 -0.03438534 -0.10334036 -As 9.26719562 2.24625039 18.07880076 0.31539661 -0.03233024 -0.07382404 -As 5.47720552 1.20860063 24.06348449 0.11635393 0.02948656 -0.17795239 -H 8.72858780 0.99203206 28.34383231 -0.21038206 -0.13300741 -0.54349308 -C 7.64021804 0.20873645 26.44426054 0.36188955 0.36486570 0.60941236 -C 8.23300615 0.65176218 27.43568099 -0.20298308 -0.13043301 -0.33340393 -148 -Lattice="10.10756661 0.0 -3.38085264 0.11015684 28.64575512 0.0 0.0 0.0 33.8085264" Properties=species:S:1:pos:R:3:forces:R:3 energy=-952.28681428 stress="0.0029038275927887017 0.0004128730324810891 -0.0017773090263782233 0.0004128730324810891 0.008337780882940219 0.0005021901827516669 -0.0017773090263782233 0.0005021901827516669 0.0033767254994013208" free_energy=-952.34040788 dataset=OC2020-S2EF pbc="T T T" -Ta 9.37711493 12.64963804 11.83298438 -0.20325118 0.10611539 -1.21061225 -Ta 4.37841004 26.97251560 11.83298438 2.03151395 0.79137637 2.15242522 -Ta 5.83931341 1.67323952 10.14255778 -0.11178066 -1.47788028 3.37345522 -Ta 0.84060852 15.99611708 13.52341042 1.48383511 1.27828290 0.74611060 -Ta 2.19840101 2.93161689 11.83298434 1.84369291 0.37140790 3.91033065 -Ta 7.30726273 17.25449445 11.83298434 -0.04865674 -0.51907978 -1.83652129 -Ta 2.91046072 11.39126067 13.52341046 -0.43644545 0.24877259 -1.82800869 -Ta 8.01932244 25.71413823 10.14255782 -1.35752785 -0.36990747 4.68126141 -Ta 4.30086710 7.74004436 11.83298424 2.08059788 -0.21269571 0.64962409 -Ta 9.40972883 22.06292192 11.83298424 0.91454375 -0.36327611 -0.44304945 -Ta 0.80799462 6.58283320 13.52341056 2.38982400 -0.97382800 1.99562373 -Ta 5.91685635 20.90571076 10.14255792 0.92726493 -1.32784845 3.90615433 -Ta 9.37711493 12.64963804 15.21383702 0.63607165 2.77378220 -1.11755167 -Ta 4.37841004 26.97251560 15.21383702 0.18314331 -0.15833171 -0.07013137 -Ta 5.83931341 1.67323952 13.52341042 0.26677507 0.03413223 -0.05680960 -Ta 0.84060852 15.99611708 16.90426306 0.16914094 0.18650732 0.24991554 -Ta 2.19840101 2.93161689 15.21383698 -0.12044230 -0.07668696 1.59622540 -Ta 7.30726273 17.25449445 15.21383698 -0.08248511 0.41062673 -1.38197390 -Ta 2.91046072 11.39126067 16.90426310 0.69080843 0.12058944 -1.53101775 -Ta 8.01932244 25.71413823 13.52341046 0.14800976 -0.04683322 1.29743648 -Ta 4.30086710 7.74004436 15.21383688 0.62508375 -0.06519152 0.05154928 -Ta 9.40972883 22.06292192 15.21383688 0.69690772 0.15774643 0.31908935 -Ta 0.80799462 6.58283320 16.90426320 0.02445986 -0.37268418 -0.37537487 -Ta 5.91685635 20.90571076 13.52341056 -0.10383898 0.02584840 -0.57933318 -Ta 9.32329031 12.63176223 18.24621023 -0.25197539 -0.97921995 -0.18286723 -Ta 4.28248543 26.87745495 18.51763837 0.55305970 0.42360934 0.16162194 -Ta 5.83931341 1.67323952 16.90426306 -0.17959675 -0.19242256 0.55197071 -Ta 0.65349940 15.89190869 20.08011378 0.90667523 -0.19093720 0.91198745 -Ta 2.24371840 2.88076065 18.78001660 -0.16144354 0.22556333 -0.54872215 -Ta 7.43844197 17.28929503 18.17090995 0.15192232 0.20563206 0.91120452 -Ta 2.70806239 11.34033167 19.88041233 1.60574963 0.07178885 1.70306366 -Ta 8.04299269 25.79697173 17.10169164 -0.07460488 -0.28734318 -0.53314599 -Ta 4.08611625 7.81604900 18.39518933 0.72220288 -0.45017401 0.83765832 -Ta 9.30514255 22.19645812 18.23182338 0.81326097 -1.64923980 1.30374365 -Ta 0.71384652 6.53376989 20.11910194 0.77113400 0.02594271 0.81211851 -Ta 5.91685635 20.90571076 16.90426320 -0.07164334 -0.01169834 0.98059765 -H 8.48567243 11.37855914 19.99326783 -0.45612368 -1.25559161 1.12168531 -H 8.10308831 8.32567188 19.14319019 0.51293765 3.50572856 0.45959948 -S 4.13202635 0.92839890 11.83298410 -0.48564504 0.51094957 -1.75562560 -S 9.24088807 15.25127646 11.83298410 0.10355101 -0.13924180 -0.41124163 -S 0.97683538 13.39447866 13.52341070 -0.64506436 0.37520756 -0.02882914 -S 6.08569710 27.71735622 10.14255806 -0.00202564 0.02859658 -1.11509058 -S 7.73012726 1.38481286 11.83298417 -0.26113594 -0.02903711 -0.58175935 -S 2.73142238 15.70769042 11.83298417 -1.16899851 0.43291104 0.31118966 -S 7.48630107 12.93806470 10.14255799 0.92712664 -0.65880367 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-0.00783790 -0.51606383 -0.25094861 -Sb 11.90521067 5.63915264 14.25729736 0.06820999 0.51445425 -0.21143056 -Sb 24.51560228 6.07948208 18.62482411 0.06491176 -0.09354966 -0.14644738 -Sb 10.51135167 1.09881363 14.25729727 0.31753535 0.15414478 0.01710900 -Sb 23.15645475 0.74548663 19.33071101 -0.05504404 -0.07400933 -0.06138175 -Sb 8.09556379 4.52623615 12.11988954 0.01170457 -0.01697102 0.01162754 -Sb 20.51415160 4.35162052 17.01935910 0.02233301 -0.08289366 -0.07552888 -Sb 5.72324797 1.14577694 14.25729731 0.06817101 -0.10737070 0.52713495 -Sb 18.07712373 1.00271657 19.00007398 0.09478720 -0.03248669 -0.10750528 -Sb 8.07999884 8.25929820 14.20476961 0.05601289 0.01498098 -0.13549041 -Sb 20.39846185 8.38711029 14.25729736 0.51732888 0.17680452 0.17680372 -Sb 1.85257374 12.97441260 9.59222333 0.03135012 0.19918500 -0.21597834 -Sb 14.13632824 12.98491635 14.14846287 0.06852031 -0.04994218 -0.13396282 -Sb 0.45871474 8.43407360 9.59222324 -0.22680917 0.01391133 0.39960491 -Sb 12.91647492 8.46898337 14.45771123 -0.07608324 -0.03811064 -0.07634635 -Sb 2.01087699 2.20383675 11.98713241 -0.03301928 0.05009144 -0.02391795 -Sb 14.21916382 2.91937999 17.00979257 0.02124920 0.02320994 -0.14000759 -Sb 10.31001059 11.97788745 12.12898863 0.02244459 -0.06413367 -0.00886310 -Sb 22.73985426 12.79690410 16.19679744 0.06503373 -0.01627789 -0.13653106 -Sb 6.64067744 12.92744930 9.59222329 -0.05626185 -0.29583352 -0.13968373 -Sb 19.05310332 12.87599290 14.39073163 -0.06135270 -0.00459146 -0.09594428 -Sb 4.27984053 5.59807113 14.31920872 -0.03120434 -0.03001287 0.04911238 -Sb 16.69331438 5.68611594 14.25729722 -0.13479245 -0.07351584 0.37516009 -Sb 4.07550639 10.18424930 12.30564029 0.03432579 0.01629863 -0.13680234 -Sb 16.54656917 9.53107478 12.00826496 0.00903155 0.03860169 -0.00646668 -Sb 11.90521067 5.63915264 9.59222314 -0.08643281 -0.08013886 -0.29871986 -Sb 24.26913608 5.63915264 14.25729741 0.18072862 -0.08142339 -0.61656455 -Sb 10.51135167 1.09881363 9.59222338 -0.00456434 0.24230755 0.47745779 -Sb 22.87527708 1.09881363 14.25729731 -0.04282805 0.01835830 -0.22034469 -Sb 8.18062315 4.55732409 7.25968643 -0.37655568 0.41477982 -0.58674163 -Sb 20.54454856 4.55732409 11.92476037 0.22403999 -0.62323712 -0.10396449 -Sb 5.72324797 1.14577694 9.59222342 -0.03777602 -0.17700788 0.09913740 -Sb 18.08717338 1.14577694 14.25729736 0.02289200 -0.13651115 -0.43804255 -Sb 8.03453644 8.38711029 9.59222343 -0.05479848 0.10671547 -0.45086466 -Sb 20.39846185 8.38711029 9.59222314 0.03991538 0.56519002 -0.31858183 -Sb 1.85257374 12.97441260 4.92714944 -0.04438782 -0.10230585 -0.07584711 -Sb 14.21649915 12.97441260 9.59222338 0.19397854 0.09011744 -0.52193162 -Sb 0.45871474 8.43407360 4.92714935 -0.48080933 0.12190591 0.48084920 -Sb 12.82264015 8.43407360 9.59222329 -0.16938447 0.03945274 -0.18956802 -Sb 1.99866044 2.22760549 7.25968643 -0.16030762 0.50089448 -0.25866828 -Sb 14.36258585 2.22760549 11.92476037 0.25914372 -0.43276146 -0.17415103 -Sb 10.36526497 11.84562075 7.25968639 0.06530222 -0.59149274 -0.31075929 -Sb 22.72919038 11.84562075 11.92476032 -0.07701804 0.23866254 -0.28286553 -Sb 6.64067744 12.92744930 4.92714940 -0.35745569 0.10995864 0.02460464 -Sb 19.00460285 12.92744930 9.59222333 0.11983442 0.06671582 -0.13765043 -Sb 4.32938897 5.68611594 9.59222329 -0.17381709 -0.06680003 -0.05710315 -Sb 16.69331438 5.68611594 9.59222333 -0.38887278 -0.27868931 0.21266772 -Sb 4.18330226 9.51590215 7.25968639 0.23685328 -0.48747654 -0.33797550 -Sb 16.54722767 9.51590215 7.25968643 0.19945613 0.85032553 -0.09167929 -H 5.56248158 5.43109203 18.10798821 -0.09275921 0.04894831 -0.06572819 -H 4.02761967 6.49873785 18.18545611 0.09426012 -0.05925467 -0.08137092 -C 4.57548622 5.78730374 16.27125967 0.02765403 0.00848695 0.19927055 -C 4.72647819 5.90695031 17.57281578 -0.03394165 0.00409288 -0.22696923 -32 -Lattice="8.11234878 0.0 -1.45768296 2.31785543 7.238271 4.21064898 0.0 0.0 34.75504813" Properties=species:S:1:pos:R:3:forces:R:3 energy=-116.73576348 stress="0.004729298600185891 0.0006756363536621144 -0.00036689047410171777 0.0006756363536621144 0.006352958917174583 0.0007383290672468663 -0.00036689047410171777 0.0007383290672468663 0.0030886524093261818" free_energy=-116.73576348 dataset=OC2020-S2EF pbc="T T T" -Ag 7.46265637 3.58026266 20.90228471 -0.02135029 0.03086724 0.03945326 -Ag 8.71936751 7.12478953 18.97688247 -0.12922572 0.03278572 -0.08493780 -Ag 2.86043930 3.70916229 22.37590854 -0.08538702 0.14021206 0.02553558 -Ag 1.71083670 0.11348147 15.63487743 0.25554173 -0.12493545 -0.26021183 -Ag 4.94005283 4.20652271 19.69290046 -0.25064600 -0.19847429 -0.10838454 -Ag 3.78112512 0.58738721 13.24319495 0.06614357 -0.42924742 0.51184110 -Ag 7.48497555 5.47839427 15.77815062 -0.24582056 -0.47798452 0.07264698 -Ag 6.13215226 1.91481851 17.87944180 0.05355370 -0.01554233 0.01724727 -Ag 3.05385966 1.82342173 18.82493129 0.03509236 -0.04405439 0.08141987 -Ag 4.10415638 5.37901223 16.59455311 0.18983400 -0.30524220 0.18566962 -Ag 5.49015138 3.03174829 14.91885945 -0.23390929 0.08512712 0.49754601 -Ag 5.76626572 5.73012324 23.05406366 -0.08720176 0.01540816 -0.01143151 -Ag 8.86417629 3.79414994 18.22916452 0.05985757 0.10114112 0.06527745 -Ag 7.91345448 0.31297698 19.61443138 0.07316824 0.11421985 -0.18156084 -Ag 1.56602792 3.44412106 16.38259573 0.06773786 -0.09108669 0.44610227 -Ag 2.84653816 7.07333064 22.49748926 -0.03440881 0.00918303 0.06963106 -H 1.30338997 1.89192335 26.50736043 0.07705745 0.00364011 0.05624647 -H 7.68240244 2.88813607 27.06980364 -0.25071542 0.26385875 0.16778420 -H 8.03522554 4.65841087 25.72823084 0.18305056 -0.21725421 -0.05371311 -H 1.51687285 4.52305382 26.33973526 -0.24561541 -0.12054612 0.01028770 -C 8.86879237 2.65231255 25.60280168 -0.34270234 0.19973696 0.26340496 -C 8.64915926 4.00785078 25.05580989 0.36367288 0.03197314 0.41033215 -S 1.89036862 2.00046419 20.98587940 -0.06741620 0.05179183 -0.04634992 -S 2.87497139 5.41771867 18.77337846 0.33548687 0.28285809 -0.13468777 -S 3.61070193 5.35532065 23.99483673 -0.16364752 0.11862276 0.03013988 -S 3.46812954 1.72396665 16.39509667 -0.23537492 0.21207771 -0.61291217 -S 8.06151076 5.19465354 22.69712094 -0.13220340 -0.38963626 0.03251571 -S 7.55523282 1.82055233 15.83838180 0.03445441 0.07995329 -0.43510721 -S 5.86623786 1.78675149 20.29808862 0.08541796 0.14264234 -0.09244581 -S 6.96207467 5.51430435 18.21666323 0.24182402 0.35266081 -0.02078861 -O 8.20646382 2.17102565 26.67800080 0.44544686 -0.06995583 -0.53386142 -O 7.98720279 3.78781899 23.80891823 -0.04171537 0.21519963 -0.40668900 -80 -Lattice="8.65369752 0.0 0.0 0.0 13.8710406 0.0 0.0 0.0 34.09881202" Properties=species:S:1:pos:R:3:forces:R:3 energy=-790.78712822 stress="0.012501360898649809 -2.927629787568549e-06 -1.0496033821541582e-05 -2.927629787568549e-06 0.014036146569640421 -0.00018625943989308277 -1.0496033821541582e-05 -0.00018625943989308277 0.008034522475788208" free_energy=-790.78712822 dataset=OC2020-S2EF pbc="T T T" -Ta 0.00000000 3.46776015 16.08102566 -0.02187907 0.00138070 -0.80369535 -Ta 0.00000000 1.18635806 14.24629578 -0.00186710 0.36979020 0.04230479 -Ta 0.00000000 8.12187836 12.54562810 0.00295076 0.85299627 1.50164242 -Ta 0.00000000 12.68468254 12.54562810 0.01227365 -0.86752905 1.50869172 -Ta 0.00000000 10.40328045 15.58215697 -0.09383515 -0.05327925 -1.01048238 -Ta 0.00000000 5.74916224 14.24629578 0.03056153 -0.38339636 0.04757691 -Ta 0.01157129 3.49134841 20.87143307 -0.01592730 -0.07591952 -0.17820347 -Ta 0.00000000 1.18635806 19.11755454 0.08892246 0.19170232 0.07028897 -Ta 0.00000000 8.12187836 17.41688686 0.00081030 -0.12751090 0.17313313 -Ta 0.00000000 12.68468254 17.41688686 -0.08553918 0.10155607 0.21958580 -Ta 8.65159943 10.42027386 20.31554810 -0.03181987 -0.04851894 -0.02696186 -Ta 0.00000000 5.74916224 19.11755454 -0.02222948 -0.07335685 0.08550609 -Ta 2.88456581 3.46776015 16.08102566 0.02424218 0.00120940 -0.80308113 -Ta 2.88456581 1.18635806 14.24629578 0.00240806 0.36857497 0.04152128 -Ta 2.88456581 8.12187836 12.54562810 -0.00244063 0.85329870 1.50212354 -Ta 2.88456581 12.68468254 12.54562810 -0.01139216 -0.86689103 1.50754934 -Ta 2.88456581 10.40328045 15.58215697 0.09282778 -0.05324266 -1.01037053 -Ta 2.88456581 5.74916224 14.24629578 -0.02876934 -0.38189108 0.04695405 -Ta 2.87345862 3.49030031 20.87213312 0.02397886 -0.07692334 -0.17430922 -Ta 2.88456581 1.18635806 19.11755454 -0.09111569 0.18998259 0.07090851 -Ta 2.88456581 8.12187836 17.41688686 -0.00219752 -0.12576565 0.17184551 -Ta 2.88456581 12.68468254 17.41688686 0.08332449 0.10017897 0.21887607 -Ta 2.88555960 10.41996440 20.31547718 0.03430987 -0.04551455 -0.03032596 -Ta 2.88456581 5.74916224 19.11755454 0.01552962 -0.07544465 0.07812744 -Ta 5.76913171 3.46776015 16.08102566 -0.00069104 0.03624031 -0.70139937 -Ta 5.76913171 1.18635806 14.24629578 -0.00087337 0.38461098 0.04443483 -Ta 5.76913171 8.12187836 12.54562810 0.00027935 0.81498848 1.52881297 -Ta 5.76913171 12.68468254 12.54562810 -0.00105289 -0.84771410 1.50854088 -Ta 5.76913171 10.40328045 15.58215697 0.00015472 0.04563383 -0.87122651 -Ta 5.76913171 5.74916224 14.24629578 -0.00072970 -0.39203668 0.03448002 -Ta 5.76972492 3.46492671 21.05308256 0.00213350 -0.11433620 -0.08463911 -Ta 5.76913171 1.18635806 19.11755454 -0.00149276 0.38530060 0.01141242 -Ta 5.76913171 8.12187836 17.41688686 -0.00094555 0.00498549 0.11096261 -Ta 5.76913171 12.68468254 17.41688686 0.00018952 0.03037755 0.07845726 -Ta 5.76918813 10.38196052 20.33043189 -0.00083765 -0.00926272 -0.04749177 -Ta 5.76913171 5.74916224 19.11755454 0.00015576 -0.58287406 0.14077971 -H 5.77287089 3.55319217 23.72726962 0.01244292 0.03529280 -0.02697980 -H 5.76952614 7.77227321 27.00163464 0.00144023 0.03701709 -0.38700326 -H 4.86877151 8.65266330 25.66815763 0.19051718 -0.07599028 0.22418481 -H 6.67114199 8.65710231 25.67240805 -0.18376141 -0.06623579 0.22888101 -Ir 1.44228295 3.46776015 13.59749598 -0.00039008 -0.00318052 0.68651676 -Ir 1.44228295 10.40328045 13.19442790 -0.00005857 0.02118298 -0.18337459 -Ir 1.44228295 1.13691224 16.69220356 0.00003311 -0.02213934 -0.14821978 -Ir 1.44228295 5.79860806 16.69220356 -0.00049597 -0.00910897 -0.21331320 -Ir 1.44228295 12.73412836 14.97097908 -0.00096568 0.32097386 -0.81746571 -Ir 1.44228295 8.07243254 14.97097908 -0.00038407 -0.26037690 -0.80065766 -Ir 1.44228295 3.46776015 18.46875474 -0.00078403 0.05556999 -0.10794353 -Ir 1.44228295 10.40328045 18.06568666 0.00148730 0.01450587 -0.10722269 -Ir 1.44124148 1.25554029 21.38107562 0.00376937 -0.08701537 0.00477605 -Ir 1.44136254 5.67940062 21.39448839 0.00541930 0.20479608 -0.00105560 -Ir 1.44166551 12.66241661 19.84974401 0.00298144 0.13426511 -0.04453233 -Ir 1.44125342 8.15841399 19.85052726 0.00762631 -0.03563586 -0.03898957 -Ir 4.32684876 3.46776015 13.59749598 0.02240635 0.00563937 0.65809461 -Ir 4.32684876 10.40328045 13.19442790 -0.01000904 0.03089309 -0.18927615 -Ir 4.32684876 1.13691224 16.69220356 0.04549177 -0.06075926 -0.11713778 -Ir 4.32684876 5.79860806 16.69220356 0.03759707 0.03693499 -0.14531402 -Ir 4.32684876 12.73412836 14.97097908 0.00516444 0.33092827 -0.84082518 -Ir 4.32684876 8.07243254 14.97097908 -0.01042517 -0.33049965 -0.83190501 -Ir 4.32684876 3.46776015 18.46875474 0.14087115 0.01160196 -0.02516454 -Ir 4.32684876 10.40328045 18.06568666 -0.04372090 -0.07210241 -0.22282828 -Ir 4.31265843 1.15178768 21.33996507 0.00591573 0.11317429 -0.06623963 -Ir 4.31344072 5.88431805 21.34279800 0.02477922 -0.05927493 -0.06397699 -Ir 4.33276650 12.62215896 19.86275134 -0.01515150 0.15383456 0.03260760 -Ir 4.31520720 8.17292337 19.84466295 -0.02002223 -0.11095251 0.07689702 -Ir 7.21141457 3.46776015 13.59749598 -0.02176566 0.00507879 0.65747076 -Ir 7.21141457 10.40328045 13.19442790 0.01036555 0.03173964 -0.19016829 -Ir 7.21141457 1.13691224 16.69220356 -0.04547331 -0.06182039 -0.11626954 -Ir 7.21141457 5.79860806 16.69220356 -0.03714307 0.03756913 -0.14503752 -Ir 7.21141457 12.73412836 14.97097908 -0.00542900 0.33114921 -0.84170529 -Ir 7.21141457 8.07243254 14.97097908 0.00899209 -0.33034801 -0.83278208 -Ir 7.21141457 3.46776015 18.46875474 -0.14728286 0.01693580 -0.01895397 -Ir 7.21141457 10.40328045 18.06568666 0.04400965 -0.07413656 -0.21359348 -Ir 7.22565968 1.15279527 21.34045132 -0.01112006 0.09807491 -0.07501417 -Ir 7.22142136 5.88658846 21.34519106 -0.02974270 -0.05763128 -0.07270127 -Ir 7.20462566 12.62241572 19.86459268 0.01365939 0.15127755 0.02121530 -Ir 7.22232896 8.17091318 19.84513590 0.02225098 -0.10368456 0.07253593 -C 5.77093427 8.07679318 25.94085913 -0.00313953 0.05106936 -0.19234462 -N 5.77985312 6.84055402 25.04097818 -0.00964514 0.26416618 -1.00999355 -N 5.77330729 6.97054468 23.85216811 0.00556710 -0.08618940 1.04024089 -O 5.79119526 4.09714502 22.91792579 -0.01529463 -0.11798870 0.38223875 -103 -Lattice="10.16107136 0.0 0.0 -0.0 12.08495304 -0.82270797 0.0 0.0 36.33877331" Properties=species:S:1:pos:R:3:forces:R:3 energy=-749.65756155 stress="0.004501960749120426 0.00030517108017458347 0.000512865828481324 0.00030517108017458347 0.0048059215195358825 0.0007512436421641236 0.000512865828481324 0.0007512436421641236 0.0023904200262812873" free_energy=-749.65756155 dataset=OC2020-S2EF pbc="T T T" -Hf 0.00000000 8.97639664 12.16450648 0.00686793 0.08824432 0.22625670 -Hf 0.00000000 2.93392012 18.63232244 0.02443206 -0.09685773 0.23159177 -Hf 2.46182213 9.35369335 22.41540816 0.02315207 -0.14830083 -0.04621381 -Hf 2.54026784 3.27504451 16.89542783 0.01890074 -0.08615404 -0.31822979 -Hf 2.54026784 6.83923482 20.22522800 0.05466936 0.59636057 0.50436109 -Hf 2.54026784 0.79675830 14.58012001 -0.00977557 0.60515410 -0.68670583 -Hf 0.00000000 5.12951995 20.68353441 -0.02746590 0.43739565 -0.37880954 -Hf 0.00000000 11.17199647 14.21571808 0.00422187 -0.08076368 -0.21283310 -Hf 2.54026784 5.95515838 15.39841446 -0.02831579 -0.07565488 -0.05374506 -Hf 2.52179339 12.01558106 20.96616083 0.00775208 -0.20126601 -0.11067303 -Hf 0.00000000 6.29628277 13.66151985 -0.00613220 -0.22340100 -0.39691157 -Hf 0.00000000 0.25380625 20.12933581 -0.04205797 -0.01036111 0.27153754 -Hf 10.14717355 3.87652374 23.25031722 0.01067617 0.18366980 0.18701086 -Hf 0.00000000 9.86047308 16.99132002 0.00785864 -0.08750438 -0.09787054 -Hf 2.53121463 2.40672372 23.47103941 -0.04801754 -0.00248909 0.41439527 -Hf 2.54026784 8.15075821 17.44962606 -0.01004237 0.07383422 -0.00748777 -Hf 5.08053568 8.97639664 12.16450648 0.00373951 0.09007774 0.23927640 -Hf 5.08053568 2.93392012 18.63232244 0.01326885 -0.11639574 0.21232522 -Hf 7.64979570 9.33189234 22.39591430 0.08086484 -0.17297928 -0.05063551 -Hf 7.62080352 3.27504451 16.89542783 0.02831467 -0.09976700 -0.29192510 -Hf 7.62080352 6.83923482 20.22522800 0.15337855 0.50284929 0.17217406 -Hf 7.62080352 0.79675830 14.58012001 -0.00716690 0.61215185 -0.69528274 -Hf 5.08053568 5.12951995 20.68353441 0.01068636 0.45113258 -0.36381061 -Hf 5.08053568 11.17199647 14.21571808 0.00747424 -0.07881239 -0.23689368 -Hf 7.62080352 5.95515838 15.39841446 0.00220022 -0.07508450 -0.07053204 -Hf 7.60200848 12.00070219 20.98061036 0.04833202 -0.12445839 -0.14301384 -Hf 5.08053568 6.29628277 13.66151985 0.00662489 -0.22427575 -0.39811738 -Hf 5.08053568 0.25380625 20.12933581 0.01491900 -0.04331716 0.20146890 -Hf 5.05772357 3.92837459 23.28927575 0.17242410 0.04151053 0.08696877 -Hf 5.08053568 9.86047308 16.99132002 -0.00480902 -0.08765233 -0.08288782 -Hf 7.59378615 2.40598061 23.48069397 0.02271627 -0.08297729 0.46281378 -Hf 7.62080352 8.15075821 17.44962606 0.00271156 0.04837885 -0.01913733 -Al 2.54026784 10.07250708 13.19192087 0.00265935 -0.26471793 -0.15707944 -Al 2.54026784 4.03003056 19.65973683 0.02204916 -0.01579150 0.56009870 -Al 1.33145710 6.47464822 23.05837888 -0.13330161 0.02870191 -0.10763020 -Al 1.27809441 0.50100276 17.38071650 0.03947374 0.02566484 -0.09236121 -Al 3.86707188 6.71271938 23.46815805 0.03960848 0.19792429 0.01524005 -Al 3.80244127 0.50100276 17.38071650 -0.04295637 0.04057207 -0.10064421 -Al 10.15503650 8.07394021 21.45719102 -0.00358891 -0.05448512 0.11677195 -Al 0.00000000 2.01706616 15.75793507 0.00379307 0.11287611 0.06272183 -Al 0.00000000 7.05126882 16.42582885 0.01028617 -0.06332016 -0.02280618 -Al 10.14005003 0.99422546 22.98741772 0.03715867 -0.16093664 0.00698521 -Al 3.81836225 3.52224102 14.14680852 -0.21149983 0.23373423 -0.02416560 -Al 3.81836225 9.56471754 19.79191651 -0.08260568 -0.19852873 0.05342015 -Al 1.26217343 3.52224102 14.14680852 0.20561658 0.23189401 -0.02920320 -Al 1.26217343 9.56471754 19.79191651 0.06656307 -0.27519425 -0.10798379 -Al 2.54026784 5.03830442 12.52402673 0.00465252 1.35112962 -0.39128592 -Al 2.54026784 11.08078094 18.16913508 -0.00527997 -0.08178668 -0.11635496 -Al 7.62080352 10.07250708 13.19192087 -0.00861150 -0.27294195 -0.16638532 -Al 7.62080352 4.03003056 19.65973683 0.00120601 -0.10752247 0.24594375 -Al 6.46273941 6.46649305 23.02365020 -0.20014093 0.11008305 0.02867875 -Al 6.35863009 0.50100276 17.38071650 0.03860657 0.03034641 -0.09490887 -Al 8.90221531 6.53501969 23.17954543 0.13347155 -0.03470965 -0.09345197 -Al 8.88297695 0.50100276 17.38071650 -0.04050081 0.03265059 -0.08511060 -Al 5.07328840 8.07658621 21.46396104 -0.02933932 -0.05272882 0.16597913 -Al 5.08053568 2.01706616 15.75793507 0.00015952 0.10305626 0.06829670 -Al 5.08053568 7.05126882 16.42582885 0.00718041 -0.06362570 -0.01534457 -Al 5.06175131 1.02813862 22.97664208 0.02205148 -0.11574628 0.06047845 -Al 8.89889793 3.52224102 14.14680852 -0.20787853 0.22516004 -0.02315201 -Al 8.89889793 9.56471754 19.79191651 -0.01823375 -0.24369612 -0.03929664 -Al 6.34270911 3.52224102 14.14680852 0.21540426 0.22852359 -0.03045557 -Al 6.34270911 9.56471754 19.79191651 0.12360260 -0.37912819 -0.15224747 -Al 7.62080352 5.03830442 12.52402673 -0.00487217 1.36116358 -0.38336879 -Al 7.62080352 11.08078094 18.16913508 0.01915648 -0.04573324 -0.12564871 -Fe 0.03952413 10.67967301 21.59290909 -0.00861412 -0.02202138 0.00486660 -Fe 0.00000000 4.54191811 16.13999086 -0.00110420 0.12281799 0.17287190 -Fe 0.00000000 7.50688158 18.90997083 -0.00599420 -0.07364223 -0.16765681 -Fe 0.00000000 1.46440506 13.26486248 0.00310947 -1.39280102 -0.00019078 -Fe 1.26683614 11.57428196 11.58443363 -0.66926943 0.06913556 0.96651707 -Fe 1.26683614 5.53180544 18.05224959 0.02266855 -0.00012140 0.07672686 -Fe 3.81369954 11.57428196 11.58443363 0.66635985 0.07188139 0.96538507 -Fe 3.81369954 5.53180544 18.05224959 0.02183054 -0.00206658 0.09133028 -Fe 2.54026784 7.56315637 12.90608252 0.00224057 -0.42492066 0.39749464 -Fe 2.54026784 1.52067985 19.37389884 0.00005924 -0.04010943 0.04141824 -Fe 2.67674932 4.60166926 22.29080872 -0.05949012 0.04204227 -0.13757750 -Fe 2.54026784 10.52811984 15.67606249 -0.00711180 -0.05652287 -0.01237193 -Fe 3.80710398 8.55304370 14.81834161 0.00513374 -0.00532668 -0.23188826 -Fe 3.80710398 2.51056718 21.28615793 0.25426522 0.10325257 -0.46527056 -Fe 1.27343170 8.55304370 14.81834161 0.00561827 -0.00848629 -0.22520569 -Fe 1.27343170 2.51056718 21.28615793 -0.19885979 0.17661380 -0.32381596 -Fe 5.15249923 10.72124416 21.56093899 -0.04249385 -0.02047509 0.18081614 -Fe 5.08053568 4.54191811 16.13999086 0.01183690 0.12473806 0.16791731 -Fe 5.08053568 7.50688158 18.90997083 -0.06804735 -0.00512261 0.04742512 -Fe 5.08053568 1.46440506 13.26486248 0.00148086 -1.39794238 -0.00059624 -Fe 6.34737182 11.57428196 11.58443363 -0.67499262 0.07734824 0.96852022 -Fe 6.34737182 5.53180544 18.05224959 -0.02841809 -0.03222604 0.06083961 -Fe 8.89423522 11.57428196 11.58443363 0.66933851 0.07366197 0.96925221 -Fe 8.89423522 5.53180544 18.05224959 0.02948546 0.03417082 0.06475305 -Fe 7.62080352 7.56315637 12.90608252 0.00241646 -0.42073440 0.40649831 -Fe 7.62080352 1.52067985 19.37389884 -0.00098021 -0.04568049 0.04151298 -Fe 7.67595497 4.53903319 22.16878103 -0.02238285 0.13456428 0.03262546 -Fe 7.62080352 10.52811984 15.67606249 0.01207064 -0.05845338 -0.00816811 -Fe 8.88763966 8.55304370 14.81834161 -0.00126022 -0.01589609 -0.21692271 -Fe 8.88763966 2.51056718 21.28615793 0.24308288 -0.09500423 -0.56627111 -Fe 6.35396738 8.55304370 14.81834161 -0.00810597 -0.00723643 -0.23796985 -Fe 6.35396738 2.51056718 21.28615793 -0.23269594 0.06793286 -0.41290276 -H 3.24630023 8.07750309 25.78000263 0.08967792 -0.15218114 -0.17593269 -H 4.95998808 7.64397994 25.59749849 -0.17301263 0.09423361 -0.10362625 -H 4.79438172 10.12111204 25.78172521 0.07394611 0.06407801 0.28652259 -H 3.56983992 10.22461060 24.57089169 -0.17238505 0.12178451 -0.11419541 -H 5.21209473 9.79101251 24.10048818 0.16511843 -0.01385549 -0.17411509 -C 4.10859384 8.13807397 25.08753810 -0.13227309 -0.15515193 0.12929494 -C 4.44823131 9.61868422 24.87329651 -0.31854108 -0.42745184 -0.07210461 -36 -Lattice="9.99557492 0.0 -0.0 -0.0 9.99557492 -0.0 0.0 0.0 30.68960808" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.01578159 stress="0.002049982865409691 -0.0 -0.0 -0.0 0.0020966503982080826 -1.1443869397398214e-05 -0.0 -1.1443869397398214e-05 0.0008528684617290853" free_energy=-72.01578159 dataset=OC2020-S2EF pbc="T T T" -Na 0.10428953 9.96353111 20.36150169 0.01800774 0.02386648 -0.04253088 -Na 2.49889373 2.69490356 20.34507232 -0.00000000 0.01567715 -0.03109096 -Na 2.49889373 0.00000000 12.78642624 -0.00000000 -0.00338887 -0.16697639 -Na 2.49889373 2.49889373 15.34389379 0.00000000 -0.01081518 -0.00704598 -Na 0.00000000 0.00000000 15.34389379 0.01223417 -0.00385618 -0.00706409 -Na 0.00000000 2.49889373 17.90136102 -0.01305214 0.05857623 0.00223312 -Na 9.67379107 5.10871725 20.72925588 -0.00851630 -0.03528850 -0.10181089 -Na 2.49889353 7.30252634 20.39281614 0.00000000 -0.00284622 -0.06336383 -Na 2.49889373 4.99778746 12.78642624 -0.00000000 0.00046646 -0.19493730 -Na 2.49889373 7.49668119 15.34389379 0.00000000 0.01313742 -0.00033012 -Na 0.00000000 4.99778746 15.34389379 -0.01610809 0.00355287 -0.00376995 -Na 0.00000000 7.49668119 17.90136102 -0.01368512 -0.04559643 -0.02651339 -Na 4.89349753 9.96353101 20.36150200 -0.01800774 0.02386648 -0.04253088 -Na 7.49668099 2.41649401 20.42874447 0.00000000 0.00216012 -0.04538213 -Na 7.49668119 0.00000000 12.78642624 -0.00000000 -0.00163760 -0.19985127 -Na 7.49668119 2.49889373 15.34389379 -0.00000000 0.01344473 0.00677706 -Na 4.99778746 0.00000000 15.34389379 -0.01223417 -0.00385618 -0.00706409 -Na 4.99778746 2.49889373 17.90136102 0.01305214 0.05857623 0.00223312 -Na 5.31957170 5.10871755 20.72925649 0.00851630 -0.03528850 -0.10181089 -Na 7.49668119 7.54416217 20.52519638 0.00000000 0.04878912 -0.10636243 -Na 7.49668119 4.99778746 12.78642624 0.00000000 0.00007329 -0.20933347 -Na 7.49668119 7.49668119 15.34389379 0.00000000 -0.01846125 0.01647655 -Na 4.99778746 4.99778746 15.34389379 0.01610809 0.00355287 -0.00376995 -Na 4.99778746 7.49668119 17.90136102 0.01368512 -0.04559643 -0.02651339 -In 0.00000000 2.49889373 12.78642624 -0.00074348 0.01203052 0.25629792 -In 2.49889373 0.00000000 17.90136102 -0.00000000 -0.03577770 0.05193952 -In 0.00000000 7.49668119 12.78642624 0.00507011 -0.01017209 0.26445382 -In 2.49889373 4.99778746 17.90136102 -0.00000000 0.02295785 0.14451397 -In 4.99778746 2.49889373 12.78642624 0.00074348 0.01203052 0.25629792 -In 7.49668119 0.00000000 17.90136102 0.00000000 -0.03392314 0.17895002 -In 4.99778746 7.49668119 12.78642624 -0.00507011 -0.01017209 0.26445382 -In 7.49668119 4.99778746 17.90136102 0.00000000 -0.00643503 -0.19444722 -H 7.49668249 5.97269686 23.10111544 0.00000000 -0.09567319 -0.06570751 -H 7.49668229 3.84757826 23.08792412 -0.00000000 0.02849924 -0.10048701 -C 7.49668139 5.60676346 22.04448144 0.00000000 -0.36057539 0.25824400 -O 7.49668139 4.11664025 22.14685553 0.00000000 0.41810242 0.04582323 -133 -Lattice="11.78078834 0.0 -0.0 0.0 14.39252365 -1.01770511 0.0 0.0 34.09312109" Properties=species:S:1:pos:R:3:forces:R:3 energy=-558.20067266 stress="0.012675839153026294 0.00012893912401296226 -0.00020962480393222827 0.00012893912401296226 0.010193401468962441 -0.0002361970553602526 -0.00020962480393222827 -0.0002361970553602526 0.004409827848113361" free_energy=-558.20067266 dataset=OC2020-S2EF pbc="T T T" -Sc 0.00000000 0.17990655 17.46000324 0.01245434 0.01606909 -0.02601076 -Sc 2.93292751 0.58359337 22.40703360 -0.03616838 -0.00578220 -0.08663694 -Sc 5.89039417 5.21728982 20.51311857 -0.07286279 0.09064983 -0.45687243 -Sc 2.94519709 2.69859818 18.98656090 0.05075303 -0.03306727 -0.10608687 -Sc 0.00000000 4.49766364 10.33606749 -0.00280211 0.03357705 1.12118771 -Sc 2.94519709 4.85747673 15.42459303 0.01502999 -0.03826534 0.24445554 -Sc 0.00000000 2.33878509 13.89803537 -0.01521282 0.16097000 0.62412747 -Sc 2.94519709 7.01635528 11.86262515 -0.00086302 0.13866811 0.36760186 -Sc 0.00000000 7.37616837 16.95115069 0.00559270 -0.02573961 -0.09366220 -Sc 2.94121777 7.79623735 21.89059541 0.00800619 -0.02651643 -0.10050576 -Sc 5.89039417 12.41355165 20.00426601 0.00224078 -0.10104123 -0.35737696 -Sc 2.94519709 9.89486001 18.47770835 -0.01038207 -0.07725375 -0.13377709 -Sc 0.00000000 11.69392547 9.82721494 -0.00310213 0.03332040 1.12905434 -Sc 2.94519709 12.05373856 14.91574047 -0.01094627 -0.01007149 0.20733486 -Sc 0.00000000 9.53504692 13.38918281 -0.00041627 0.13533830 0.62525507 -Sc 2.94519709 14.21261710 11.35377260 0.01685292 0.15664507 0.35876484 -Sc 5.89039417 0.17990655 17.46000324 -0.00834495 -0.01861269 -0.08630690 -Sc 8.81461108 0.59594561 22.41230681 -0.04187213 0.11617426 -0.10574831 -Sc 0.00000000 5.21728982 20.51311857 0.04075000 -0.06657456 -0.46662002 -Sc 8.83559126 2.69859818 18.98656090 0.05916171 -0.08034678 -0.27952159 -Sc 5.89039417 4.49766364 10.33606749 -0.01255556 0.03689969 1.14565815 -Sc 8.83559126 4.85747673 15.42459303 -0.00031958 0.00477297 0.22662060 -Sc 5.89039417 2.33878509 13.89803537 -0.00378998 0.14713387 0.60777143 -Sc 8.83559126 7.01635528 11.86262515 0.00535677 0.13962694 0.36433351 -Sc 5.89039417 7.37616837 16.95115069 -0.01651012 -0.00533880 -0.03135450 -Sc 8.81358757 7.75781708 21.90990049 -0.02518172 0.03521324 -0.09270410 -Sc 0.00000000 12.41355165 20.00426601 -0.02838152 -0.06755067 -0.33218923 -Sc 8.83559126 9.89486001 18.47770835 0.00631554 -0.05373916 -0.17166290 -Sc 5.89039417 11.69392547 9.82721494 0.00117053 0.02937219 1.13598646 -Sc 8.83559126 12.05373856 14.91574047 0.00804636 -0.01375431 0.21411987 -Sc 5.89039417 9.53504692 13.38918281 0.01361079 0.18498313 0.62686333 -Sc 8.83559126 14.21261710 11.35377260 -0.00409387 0.13757281 0.37369300 -Ga 1.41970033 2.94914079 21.70700286 0.11357827 0.02261094 -0.00502408 -Ga 4.41779563 0.35981309 20.00426601 0.19121519 0.11725658 0.06688669 -Ga 1.47259854 5.03738328 17.96885580 -0.01013712 -0.01671965 0.07199520 -Ga 4.40521151 5.60135417 23.17424735 0.05451400 -0.05667439 -0.13047014 -Ga 4.42186872 3.02129137 21.80492364 -0.03806577 -0.01796659 0.00424264 -Ga 1.47259854 0.35981309 20.00426601 -0.19661386 0.08084034 0.02597687 -Ga 4.41779563 5.03738328 17.96885580 0.03524682 -0.04197294 0.04822920 -Ga 1.50803280 5.55478069 23.01432455 0.07730992 -0.04568019 -0.08735414 -Ga 5.84047072 0.72034020 22.65578386 0.06753651 -0.05322842 -0.11236261 -Ga 2.94519709 5.21728982 20.51311857 0.04799901 -0.04310121 0.05238903 -Ga 5.89039417 2.69859818 18.98656090 -0.05573802 -0.01547901 0.16557432 -Ga 2.94519709 0.17990655 17.46000324 -0.00602319 0.07210182 -0.05842941 -Ga 1.47259854 0.00000000 14.91574048 -0.02850437 0.03258198 -0.09005965 -Ga 4.41779563 4.67757019 12.88033026 -0.10241580 -0.07263258 -0.22744234 -Ga 1.47259854 2.15887855 11.35377260 0.24385620 0.17035551 -0.37883785 -Ga 4.41779563 2.51869164 16.44229814 -0.02669178 -0.00456220 -0.05223333 -Ga 4.41779563 0.00000000 14.91574048 0.05060007 0.01948263 -0.08397742 -Ga 1.47259854 4.67757019 12.88033026 0.10683923 -0.07153282 -0.23459747 -Ga 4.41779563 2.15887855 11.35377260 -0.23779422 0.12777111 -0.39492110 -Ga 1.47259854 2.51869164 16.44229814 -0.00223509 -0.01770058 -0.04780745 -Ga 0.00000000 4.85747673 15.42459303 0.00527558 -0.00527733 -0.00293629 -Ga 2.94519709 2.33878509 13.89803537 -0.00310465 0.01405474 -0.08948027 -Ga 0.00000000 7.01635528 11.86262515 0.00381764 0.02329971 -0.37511734 -Ga 2.94519709 4.49766364 10.33606749 0.00381179 -0.43476793 0.17414034 -Ga 1.44401317 10.16957558 21.20820997 0.04571033 0.00571364 0.02218669 -Ga 4.41779563 7.55607492 19.49541346 0.15818248 0.05696643 -0.00321671 -Ga 1.47259854 12.23364510 17.46000324 0.00688109 -0.03734829 0.05844216 -Ga 4.36088405 12.71170875 22.52512702 -0.07577302 -0.00348011 -0.10762609 -Ga 4.44052795 10.16946950 21.20971756 -0.07326684 -0.00078900 0.00879208 -Ga 1.47259854 7.55607492 19.49541346 -0.14093691 0.10350367 0.01231887 -Ga 4.41779563 12.23364510 17.46000324 -0.01123634 -0.02415658 0.07953895 -Ga 1.46967997 12.72691273 22.59771626 0.07974150 0.00435453 -0.20235003 -Ga 5.86022864 7.95263989 22.08083585 -0.01678134 0.04394966 -0.03363987 -Ga 2.94519709 12.41355165 20.00426601 -0.04959283 -0.02987592 -0.00602127 -Ga 5.89039417 9.89486001 18.47770835 -0.01121261 0.01120769 0.24465051 -Ga 2.94519709 7.37616837 16.95115069 -0.00719134 0.08301109 -0.03324889 -Ga 1.47259854 7.19626182 14.40688792 -0.03034648 0.00244609 -0.08172846 -Ga 4.41779563 11.87383201 12.37147771 -0.09201610 -0.07356838 -0.24087482 -Ga 1.47259854 9.35514037 10.84492005 0.25189087 0.15241693 -0.39890762 -Ga 4.41779563 9.71495346 15.93344558 -0.01127622 -0.02488647 -0.04304589 -Ga 4.41779563 7.19626182 14.40688792 0.01888214 0.00053072 -0.08955930 -Ga 1.47259854 11.87383201 12.37147771 0.10394476 -0.07052835 -0.23270389 -Ga 4.41779563 9.35514037 10.84492005 -0.25680718 0.15324612 -0.40881322 -Ga 1.47259854 9.71495346 15.93344558 0.01050590 -0.02708593 -0.02514638 -Ga 0.00000000 12.05373856 14.91574047 -0.01065265 -0.01866527 -0.02184329 -Ga 2.94519709 9.53504692 13.38918281 0.00388405 0.02868801 -0.11040970 -Ga 0.00000000 14.21261710 11.35377260 0.00811146 0.02069137 -0.39714199 -Ga 2.94519709 11.69392547 9.82721494 0.00008626 -0.41531896 0.19664626 -Ga 7.29824856 2.94802177 21.54474930 -0.05109692 -0.10419832 -0.02774443 -Ga 10.30818980 0.35981309 20.00426601 0.19866127 0.10981476 0.05425779 -Ga 7.36299271 5.03738328 17.96885580 -0.00563007 -0.01254643 0.02149066 -Ga 10.30003148 5.59636745 23.06119874 -0.06228757 -0.00080427 -0.11316009 -Ga 10.32851036 2.97712129 21.68703852 -0.00414272 -0.06577691 -0.00023500 -Ga 7.36299271 0.35981309 20.00426601 -0.18854281 0.06296028 0.00139125 -Ga 10.30818980 5.03738328 17.96885580 -0.01006790 -0.00494772 0.06572312 -Ga 7.10506095 5.88648575 23.37899135 -0.01922958 -0.06578391 -0.13577174 -Ga 11.76944827 0.74692592 22.66831751 -0.02058618 -0.09933848 -0.02751842 -Ga 8.83559126 5.21728982 20.51311857 -0.08312804 -0.04388521 0.21700155 -Ga 0.00000000 2.69859818 18.98656090 -0.00727235 -0.02638993 0.22962510 -Ga 8.83559126 0.17990655 17.46000324 0.00049103 0.06159921 -0.02482889 -Ga 7.36299271 0.00000000 14.91574048 -0.04577692 0.00692577 -0.07832249 -Ga 10.30818980 4.67757019 12.88033026 -0.10270050 -0.07370682 -0.24357626 -Ga 7.36299271 2.15887855 11.35377260 0.24402015 0.16325818 -0.40201245 -Ga 10.30818980 2.51869164 16.44229814 -0.01089824 -0.02905269 -0.03234463 -Ga 10.30818980 0.00000000 14.91574048 0.02549549 -0.00445879 -0.07978656 -Ga 7.36299271 4.67757019 12.88033026 0.10165140 -0.07972627 -0.23397999 -Ga 10.30818980 2.15887855 11.35377260 -0.26543087 0.17729868 -0.38658068 -Ga 7.36299271 2.51869164 16.44229814 -0.00447694 -0.00215775 -0.01733869 -Ga 5.89039417 4.85747673 15.42459303 -0.00780973 -0.03179106 -0.01662268 -Ga 8.83559126 2.33878509 13.89803537 0.00651544 0.03710397 -0.10969419 -Ga 5.89039417 7.01635528 11.86262515 -0.00109410 0.02673545 -0.40604209 -Ga 8.83559126 4.49766364 10.33606749 0.00793533 -0.44162972 0.19202951 -Ga 7.35552829 10.15989517 21.20677354 0.05683453 0.03917638 0.01522151 -Ga 10.30818980 7.55607492 19.49541346 0.12408954 0.09545564 0.03802152 -Ga 7.36299271 12.23364510 17.46000324 0.01835604 -0.03345662 0.05095372 -Ga 10.26782057 12.78328766 22.54702783 -0.00539733 -0.07941939 -0.12106488 -Ga 10.28108468 10.17245077 21.21209170 0.00359061 0.01733203 0.03258512 -Ga 7.36299271 7.55607492 19.49541346 -0.18059801 0.06377975 -0.01672881 -Ga 10.30818980 12.23364510 17.46000324 -0.01217187 -0.04657193 0.05780666 -Ga 7.39528586 12.72771396 22.52167422 0.04182146 -0.02180491 -0.12123096 -Ga 11.76035232 7.95561756 22.16110722 0.03401763 -0.03213843 -0.02316255 -Ga 8.83559126 12.41355165 20.00426601 -0.00904279 -0.04017824 -0.01746718 -Ga 0.00000000 9.89486001 18.47770835 0.00227755 0.01768128 0.22078025 -Ga 8.83559126 7.37616837 16.95115069 0.00285363 0.06573006 -0.00768851 -Ga 7.36299271 7.19626182 14.40688792 -0.02167795 0.02195516 -0.09553221 -Ga 10.30818980 11.87383201 12.37147771 -0.10948502 -0.07657499 -0.22829719 -Ga 7.36299271 9.35514037 10.84492005 0.24248147 0.15853959 -0.38118654 -Ga 10.30818980 9.71495346 15.93344558 -0.01019663 -0.02317707 -0.02274260 -Ga 10.30818980 7.19626182 14.40688792 0.02527436 0.01556121 -0.07655979 -Ga 7.36299271 11.87383201 12.37147771 0.09922310 -0.07998586 -0.24135207 -Ga 10.30818980 9.35514037 10.84492005 -0.24456181 0.14559646 -0.39491917 -Ga 7.36299271 9.71495346 15.93344558 0.01465290 -0.00158895 -0.04373300 -Ga 5.89039417 12.05373856 14.91574047 0.01086016 -0.02101725 -0.01242600 -Ga 8.83559126 9.53504692 13.38918281 -0.00595116 0.02051596 -0.10474709 -Ga 5.89039417 14.21261710 11.35377260 -0.02267047 0.02710538 -0.40134165 -Ga 8.83559126 11.69392547 9.82721494 0.00850296 -0.42053132 0.17363476 -H 8.45024662 3.75326864 25.04660348 -0.14868081 -0.49273268 0.00686815 -H 7.27967368 2.50875360 25.63985995 0.30337438 -0.05777320 -0.07981107 -H 9.05269363 2.14373992 25.48733875 0.24313265 -0.39188279 0.12162951 -H 7.99706431 2.39147843 24.01026106 0.06650657 -0.09259389 0.08292925 -C 8.20574389 2.66375000 25.05734422 -0.36855803 0.96608175 0.27312813 -101 -Lattice="17.42261462 -0.0 -2.87562338 -10.51799605 11.23490708 -1.76310105 0.0 0.0 30.98127844" Properties=species:S:1:pos:R:3:forces:R:3 energy=-745.59343295 stress="0.0068106417347118 0.00024954310580338235 -0.0007668319297946906 0.00024954310580338235 0.011468105277198165 -0.000722866496093113 -0.0007668319297946906 -0.000722866496093113 0.006438463672531453" free_energy=-745.63641434 dataset=OC2020-S2EF pbc="T T T" -Hf 11.15050862 0.96879525 15.87521286 0.33502165 -0.00255956 -0.19460737 -Hf -0.35485976 2.09228596 15.87521286 -0.06121332 -0.13744977 0.78896499 -Hf 0.13066177 5.55383520 18.27943252 -0.01911384 0.03859556 0.04608676 -Hf 5.55055562 2.91041043 20.66728907 -0.02796844 -0.24449349 0.00624634 -Hf 11.40989613 4.12495029 17.96440112 -0.00307207 -0.02051934 -0.03461559 -Hf 7.78066225 0.84630229 16.63845333 -0.28561351 0.05514618 0.29792730 -Hf 13.69790849 1.96979300 13.76282995 0.09332638 -0.10759587 0.43766010 -Hf -3.40226025 5.30295175 18.68125549 -0.03139227 -0.03536102 -0.05984847 -Hf 1.96987176 2.58439298 21.37246023 0.03497097 -0.16889748 0.01095376 -Hf 8.06331647 4.17909085 18.58825061 0.00871015 0.00003261 -0.04948090 -Hf 14.43299969 0.19670648 16.63845330 0.17384560 0.06075456 0.08595132 -Hf 2.92763131 1.32019719 16.63845330 -0.32152186 -0.33012276 0.36207538 -Hf 3.31914792 4.66522270 18.81614499 0.03924087 -0.00335268 -0.08643042 -Hf 8.84487756 2.44368790 13.76282992 0.47620430 0.05227309 1.34944791 -Hf -2.90370609 3.41941879 21.51912286 0.08265475 0.05955509 -0.08809326 -Hf 5.89151060 6.58624879 14.99366234 0.27993101 0.03431224 -0.17434907 -Hf -5.61385778 7.70973950 14.99366234 -0.04622498 -0.24125952 0.66385139 -Hf -5.22964087 11.06330444 17.04771126 -0.03803136 -0.02156815 -0.06617690 -Hf 0.33402177 8.83219233 19.64234142 -0.04646242 -0.45805107 0.09441397 -Hf 6.15873817 9.75048633 17.07689415 0.01087270 -0.01393309 -0.02169544 -Hf 2.52166423 6.46375583 15.75690280 -0.37879733 -0.04557808 0.00502184 -Hf 8.43891047 7.58724654 12.88127942 0.18674100 -0.07946901 0.48085511 -Hf -8.65974295 10.92011060 17.79473928 -0.04770474 -0.03189791 -0.04674959 -Hf -3.31683999 8.42390513 20.34961353 0.01733767 -0.02484195 -0.03153385 -Hf 2.81852593 9.89261049 17.71430548 -0.00353598 -0.00816578 -0.05322641 -Hf 9.17400167 5.81416002 15.75690277 0.27224783 0.00046663 0.14706984 -Hf -2.33136671 6.93765073 15.75690277 -0.16708245 -0.22787017 0.46292199 -Hf -1.98414627 10.31759860 17.81747212 0.12369580 -0.04329550 -0.09296625 -Hf 3.58587953 8.06114144 12.88127939 0.48277890 0.12803756 1.32670511 -Hf -8.13172031 8.92734311 20.65981054 0.05108391 0.04503920 -0.05936732 -Ge 9.42324502 3.10483117 16.42253522 -0.16679848 0.45670054 -0.75102639 -Ge -2.08212336 4.22832188 16.42253522 0.48714937 -0.06000645 -0.76135883 -Ge 3.50599877 1.98134046 19.29815860 -0.07423339 -0.64509556 -1.12345014 -Ge 3.83512288 5.35181259 13.54691184 -0.18419846 0.28122890 0.13328381 -Ge 15.09347003 0.77264242 19.48079436 -0.02405767 -0.04723961 -0.12734619 -Ge 13.25836777 2.73033431 16.42253532 -0.10218231 -0.17042346 -0.80218896 -Ge 1.75299940 3.85382502 16.42253532 -0.17912276 0.11009726 -0.49997812 -Ge 7.60291859 1.67341492 19.55261967 -0.02664571 -0.01582125 -0.06092672 -Ge 7.67024564 4.97731572 13.54691194 -0.12810585 -0.08773290 -0.69757094 -Ge 1.32771782 0.18801224 22.49558664 0.02872935 -0.06882971 -0.11788483 -Ge 5.75268421 5.16456421 17.41957153 -0.29771553 -0.28756206 -0.71168114 -Ge -0.49368614 0.67060138 18.30112206 -0.01329664 -0.21476563 -0.95396306 -Ge -0.42868353 3.88492717 20.56059812 -0.03016529 0.00485324 -0.03859731 -Ge 5.42356010 1.79409209 15.42549868 -0.11739525 0.07237177 -0.35805505 -Ge 11.34080634 2.91758280 12.54987530 -0.06900234 0.35608009 -0.08085527 -Ge 4.16424699 8.72228471 15.54098469 -0.31487521 0.55476531 -0.73143181 -Ge -7.34112139 9.84577542 15.54098469 -0.05204970 -0.21667560 -0.98514700 -Ge -1.75299925 7.59879400 18.41660807 -0.46721603 -0.28273725 -1.12447210 -Ge -1.42387514 10.96926613 12.66536132 -0.17501974 0.33970924 0.13929337 -Ge 9.81919266 6.31867959 18.61812405 -0.01149625 0.00022662 -0.14830440 -Ge 7.99936975 8.34778785 15.54098479 -0.07262814 -0.20026131 -0.80432495 -Ge -3.50599863 9.47127856 15.54098479 0.15772456 -0.20631609 -0.91009643 -Ge 2.39372377 7.30303991 18.47631892 0.00771896 -0.03379379 -0.05519933 -Ge 2.41124761 10.59476926 12.66536141 -0.10762261 -0.08098417 -0.66451646 -Ge -3.98597724 5.93909534 21.53732243 0.02387761 -0.02382371 -0.14024151 -Ge 0.49368618 10.78201775 16.53802101 -0.20065599 -0.50754656 -0.99974377 -Ge -5.75268417 6.28805492 17.41957153 -0.02973021 -0.31327912 -0.76638667 -Ge -5.70898686 9.56435852 19.68465614 0.00299939 -0.00035922 -0.03078899 -Ge 0.16456207 7.41154563 14.54394815 -0.06942971 -0.05076056 -0.45116111 -Ge 6.08180832 8.53503634 11.66832477 -0.16561416 0.32411871 0.00603884 -H 2.35245054 7.07371107 25.50803672 -0.07214732 0.00438084 -0.18615779 -H 0.78270132 7.48574331 24.73826679 0.10981409 -0.02611266 -0.02178951 -H 2.32074753 8.06219718 23.98987775 -0.07321350 -0.16792106 0.08234585 -H 1.26425570 4.91434620 25.39661025 0.03038506 0.01021058 -0.09704719 -H 2.08346456 3.95650634 24.11283512 -0.06862458 0.09178414 -0.01792194 -H 0.39899478 4.54802206 23.85442884 0.17331259 0.04183473 0.05266922 -Rh 11.42354620 3.76490016 14.97670465 -0.01214248 -0.44060353 0.45054860 -Rh -0.08182218 4.88839087 14.97670465 0.00181454 0.53721258 1.32121366 -Rh 5.50629995 2.64140946 17.85232803 0.33825595 -0.29770675 0.27922706 -Rh 0.59858252 11.19917109 18.88844747 0.00073543 0.12274304 -0.20478151 -Rh -0.34878140 1.31202413 20.74152352 -0.04100366 -0.00407775 -0.02623555 -Rh 9.81153510 1.70739658 18.42657149 -0.00205286 -0.02769751 -0.02342873 -Rh -1.71836328 2.91444983 18.58326215 0.06735337 -0.21312325 0.15387302 -Rh 3.72758375 0.53776624 21.34158500 -0.00185389 -0.02570916 -0.04381829 -Rh 4.19888296 4.03794054 15.70763877 0.15682243 0.21305713 0.45524815 -Rh 10.11612921 5.16143125 12.83201539 -0.10634882 0.73760581 0.91743736 -Rh 12.71467983 1.42416558 18.52247398 -0.04553659 -0.06693020 0.01358317 -Rh 1.14193705 2.63514364 18.58326228 0.03599444 0.21226863 0.80458586 -Rh -3.88183948 11.14220797 19.37703254 -0.11210641 0.00402295 0.01690997 -Rh 7.05918330 3.75863434 15.70763890 0.04159299 -0.30844735 0.06134658 -Rh -4.44618508 4.88212505 15.70763890 0.26009460 0.85704323 0.99381234 -Rh 6.16454817 9.38235370 14.09515413 -0.09229300 -0.43429093 0.44513398 -Rh -5.34082020 10.50584441 14.09515413 -0.03640964 0.61415546 1.25934966 -Rh 0.24730193 8.25886300 16.97077751 0.40420983 -0.17431230 -0.03162312 -Rh 5.81874398 5.25668629 19.85059691 -0.01071833 0.09758113 -0.20497633 -Rh -5.64225586 7.02074579 19.86517903 -0.05982374 0.00726531 -0.02243777 -Rh 4.64219410 7.36183566 17.51754575 -0.01710875 -0.02140755 -0.04372192 -Rh -6.97736130 8.53190337 17.70171162 0.12169791 -0.07425863 0.19002476 -Rh -1.67292300 6.16095801 20.56714032 0.00361345 -0.03442125 0.00225249 -Rh -1.06011506 9.65539408 14.82608825 0.20200818 0.13737256 0.40853852 -Rh 4.85713118 10.77888479 11.95046487 -0.11729323 0.74169069 0.90892253 -Rh 7.47559454 6.99025987 17.61177045 -0.06045039 -0.07517840 -0.02945879 -Rh -4.11706097 8.25259718 17.70171175 -0.10509052 -0.19566362 0.49789821 -Rh 1.75497170 5.01648218 20.94824886 -0.09693241 0.21585562 -0.01674965 -Rh 1.80018527 9.37608788 14.82608837 0.10610752 -0.25012280 -0.06797227 -Rh -9.70518310 10.49957859 14.82608837 0.31584651 0.83057213 0.94167699 -C 1.84225336 7.24117388 24.54226270 0.11425461 0.01619312 0.02819975 -C 1.37973389 4.78698797 24.31069715 -0.04027686 0.02496375 -0.09988523 -N 1.91387775 6.02427660 23.69938277 0.09441678 0.05887704 -0.43475775 -N 2.26924868 6.13661961 22.47726098 -0.20080030 -0.09015178 0.53082316 -O 0.38892821 6.86063263 20.07068971 -0.02597375 0.13737786 -0.13178838 -79 -Lattice="13.79028974 0.0 3.52872889 1.33608404 7.47936556 3.94344958 0.0 0.0 41.52351694" Properties=species:S:1:pos:R:3:forces:R:3 energy=-506.66842036 stress="0.00977360495510234 0.001596965644600673 0.0008166226014125097 0.001596965644600673 0.012667255342838668 0.003298712246444484 0.0008166226014125097 0.003298712246444484 0.009339894238706395" free_energy=-506.66842036 dataset=OC2020-S2EF pbc="T T T" -As 4.90973557 6.83056747 26.50119619 0.12325856 -0.11566263 0.28835803 -As 6.31739441 1.84432374 21.00005830 0.35118379 0.38701848 -0.92470143 -As 2.51516708 4.45618020 28.24544339 0.04458640 0.07864239 -0.13019450 -As 6.72048586 6.95037225 29.61364223 -0.00581969 0.03293784 -0.07608671 -As 1.10832121 1.97791725 22.41939351 0.10213962 -0.00454927 0.04890182 -As 3.85206423 4.47103915 20.86170528 0.01690035 0.24119673 -0.71029310 -As 6.15294458 3.11829694 27.68979295 0.04442565 0.06475446 -0.09359896 -As 1.91383450 5.63504182 24.50112598 -0.00119239 -0.05920738 0.16561012 -As 3.32149334 0.64879809 18.99998810 0.02212464 0.49875132 -0.75317660 -As 4.37916468 3.00832641 24.63947942 -0.06315111 0.26974084 -0.14506136 -As 7.12290770 5.50144831 23.08179078 0.27268718 0.37904447 -0.92573838 -As 1.82966719 0.67742656 26.26376236 0.05570424 0.05152429 -0.13072395 -As 11.80488044 6.83056747 28.26556063 0.13759087 -0.11214687 0.30119361 -As 13.21253928 1.84432374 22.76442275 0.35028332 0.38248611 -0.91583355 -As 9.42264701 4.45090635 30.01320009 0.00614920 0.06574936 -0.12071049 -As 13.61351873 6.94563220 31.38410632 -0.01599057 0.05881238 -0.09691067 -As 8.00346608 1.97791725 24.18375795 0.11379427 0.00212588 0.04784693 -As 10.74720910 4.47103915 22.62606973 0.01540911 0.23942189 -0.70980801 -As 13.04466398 3.11113866 29.45361048 0.05247547 0.07515090 -0.12297880 -As 8.80897937 5.63504182 26.26549043 0.00706688 -0.05893063 0.17439334 -As 10.21663821 0.64879809 20.76435255 0.02516224 0.49888902 -0.76000512 -As 11.27430955 3.00832641 26.40384387 -0.06577037 0.25038786 -0.15805987 -As 14.01805257 5.50144831 24.84615522 0.27386847 0.38094670 -0.91881368 -As 8.72277001 0.67027815 28.02608254 0.06609755 0.07802267 -0.12518245 -H 4.97087094 3.58395700 33.44708089 0.06698065 -0.05680075 -0.11723241 -H 5.97328591 1.38763712 31.43559693 -0.04247829 0.04363529 0.07995515 -H 5.91329676 1.21465704 33.23555474 -0.06341387 0.06697318 -0.11998711 -H 4.39981067 1.36503739 32.33023669 0.15452501 0.05130122 0.00032240 -Rh 4.48157859 5.88694251 24.23673504 -0.15121005 0.17503440 0.04544802 -Rh 5.88923742 0.90069878 18.73559715 -0.18136395 -0.22255992 0.42381424 -Rh 1.82848235 3.28892460 26.09893144 0.01002395 -0.06403241 0.00055155 -Rh 6.75893444 3.92607433 25.10969306 0.09582810 -0.38411704 -0.14516890 -Rh 2.60753259 6.41919623 21.78763997 -0.17193992 0.24897983 -0.07242734 -Rh 4.15628336 1.45923080 26.52595459 -0.01976167 0.04820807 -0.05238934 -Rh 6.49339334 4.08554487 19.70676099 -0.14172654 -0.60620953 1.37172567 -Rh 2.27733674 6.44503325 26.87705992 -0.00720067 0.00549550 0.02535544 -Rh 3.74965032 1.59242305 21.26444925 0.15247556 -0.01212038 -0.13496277 -Rh 4.24323898 6.21607050 29.11522982 0.00691520 0.01201025 -0.03703349 -Rh 5.62369632 1.06016933 23.71354432 0.05194346 -0.15148889 0.14122920 -Rh 1.47229447 3.55329123 20.39149165 0.18281467 0.04048795 -0.25294140 -Rh 2.77213808 1.13726326 24.00458401 0.11024799 0.51873091 -0.76219894 -Rh 5.51588109 3.63038509 22.44689574 -0.03404903 -0.00356507 -0.10549456 -Rh 1.36447911 6.12350699 19.12484262 -1.05956159 -0.57393459 1.25168333 -Rh 6.71360394 5.53582774 27.62356403 0.00033939 -0.00474371 0.01485997 -Rh 1.19386230 0.62183266 20.39961760 -0.17769607 -0.03291462 -0.09516704 -Rh 3.93760531 3.11495449 18.84192933 0.02617754 -0.19053368 0.89075978 -Rh 6.98490065 1.26020167 26.39264235 -0.03088210 -0.01009608 0.00408103 -Rh 2.71534782 3.84898047 23.05428896 0.06755422 -0.13954014 0.11199968 -Rh 5.45909083 6.34210230 21.49660028 0.74663245 -0.35806826 0.01031925 -Rh 4.34988860 4.36726774 26.69281991 -0.02239885 -0.03989353 0.01144372 -Rh 7.03736661 6.85753290 25.10156669 0.02730113 0.03853220 -0.10706246 -Rh 1.54988071 1.87128917 17.83606440 -0.44840881 -0.14966265 0.83572281 -Rh 11.37672346 5.88694251 26.00109948 -0.16166243 0.18000362 0.04111894 -Rh 12.78438229 0.90069878 20.49996160 -0.18012718 -0.22151203 0.42264893 -Rh 8.72899125 3.28674160 27.86469107 0.01289957 -0.04836799 0.00797335 -Rh 13.65407931 3.92607433 26.87405750 0.12339973 -0.40119597 -0.14444075 -Rh 9.50267746 6.41919623 23.55200441 -0.17293678 0.25031185 -0.07035626 -Rh 11.04948706 1.45946057 28.29088841 -0.01218569 0.04212589 -0.04755232 -Rh 13.38853821 4.08554487 21.47112543 -0.13542125 -0.60366465 1.37084138 -Rh 9.16100914 6.43741043 28.65049529 0.00682893 0.02453829 0.02500940 -Rh 10.64479519 1.59242305 23.02881370 0.14890069 -0.00715541 -0.13638789 -Rh 11.13659789 6.21311166 30.87657931 -0.00125392 0.00359593 -0.05109722 -Rh 12.51884119 1.06016933 25.47790876 0.03929460 -0.16243865 0.15999125 -Rh 8.36743934 3.55329123 22.15585609 0.18493450 0.04109389 -0.24622927 -Rh 9.66728295 1.13726326 25.76894845 0.11190752 0.52705259 -0.77472803 -Rh 12.41102596 3.63038509 24.21126019 -0.02944529 -0.01100710 -0.10461116 -Rh 8.25962398 6.12350699 20.88920707 -1.05821597 -0.57217640 1.25238055 -Rh 13.61124299 5.53575863 29.39296522 -0.01018297 -0.03479963 0.01816114 -Rh 8.08900717 0.62183266 22.16398204 -0.18839890 -0.04283657 -0.09040823 -Rh 10.83275018 3.11495449 20.60629377 0.02788336 -0.19171322 0.89060844 -Rh 13.87780962 1.24957573 28.15589547 -0.02603160 0.04166558 0.01437215 -Rh 9.61049269 3.84898047 24.81865340 0.06897725 -0.13328686 0.10883884 -Rh 12.35423570 6.34210230 23.26096472 0.74072107 -0.35797480 0.01664259 -Rh 11.24965412 4.37038926 28.45158754 -0.01656888 -0.03842977 0.02474099 -Rh 13.93251148 6.85753290 26.86593114 0.01790732 0.03039141 -0.09704101 -Rh 8.44502558 1.87128917 19.60042885 -0.44686192 -0.15092451 0.84288989 -C 5.49794123 3.19553463 32.53141789 0.05512327 0.04815107 -0.08345662 -C 5.45485399 1.69996720 32.35257447 -0.03862378 0.04293993 0.05506578 -O 6.05063829 3.97652160 31.76819355 -0.13751286 -0.18860088 0.16939343 -84 -Lattice="8.28121758 0.0 -0.0 0.0 13.52317168 0.0 0.0 0.0 46.84564086" Properties=species:S:1:pos:R:3:forces:R:3 energy=-467.20884629 stress="0.0071846054302379695 3.3935796649467625e-05 -0.0005437028219554457 3.3935796649467625e-05 0.006450864084409938 -0.00010143274336312175 -0.0005437028219554457 -0.00010143274336312175 0.005137436674047865" free_energy=-467.20884629 dataset=OC2020-S2EF pbc="T T T" -Sn 1.04829043 0.00000000 20.45780757 -0.11195015 -0.00754848 -0.00529925 -Sn 3.80869626 6.76158584 24.36161082 -0.05740961 0.03738449 0.23740092 -Sn 6.56910218 0.00000000 28.26541407 -0.24822593 0.40313760 0.20340151 -Sn 6.56910218 6.76158584 16.55400385 -0.09528738 -0.01238727 -0.43930843 -Sn 7.50896771 11.29347424 21.74512391 0.04529576 0.17868777 -0.01160275 -Sn 1.98815604 4.53188840 25.64892716 0.15973687 0.13817136 0.28554431 -Sn 4.85336689 11.37659672 29.80570670 0.00260763 0.02470932 -0.07462128 -Sn 4.74856187 4.53188840 17.84132019 0.39492469 0.43172907 -0.47628686 -Sn 7.50896771 2.22969744 21.74512391 0.05030301 -0.17296712 -0.01935154 -Sn 1.98815604 8.99128328 25.64892716 0.19297022 -0.20109263 0.37219015 -Sn 4.61792351 2.15957384 29.62908318 0.04587082 0.00880596 0.00829976 -Sn 4.74856187 8.99128328 17.84132019 0.40545969 -0.41412505 -0.47288718 -Sn 2.86883074 0.00000000 23.03244025 -0.18536815 0.00173086 -0.05196007 -Sn 5.62923657 6.76158584 26.93624349 -0.03220583 0.20875846 -0.63512051 -Sn 0.17412982 13.29215818 30.82746073 -0.00350220 0.03616289 -0.04968606 -Sn 0.10842482 6.76158584 19.12863653 -0.44639602 -0.00091100 -0.41627368 -Sn 6.56910218 4.53188840 20.41595287 -0.10410606 0.12343785 -0.35486290 -Sn 1.04829043 11.29347424 24.31975658 -0.07036282 0.08405416 -0.05091433 -Sn 3.76185165 4.61362786 28.31091290 0.00879571 0.00179139 0.01093689 -Sn 3.80869626 11.29347424 16.51214962 -0.80470186 1.15574028 -0.27052237 -Sn 5.68842748 0.00000000 23.03244025 0.22212554 -0.02567178 -0.01131504 -Sn 0.16761574 6.76158584 26.93624349 0.57946125 0.19127296 0.56076319 -Sn 3.21369807 13.45303050 31.02690417 -0.00587282 -0.00326311 -0.11423665 -Sn 2.92802157 6.76158584 19.12863653 0.25029232 0.00463868 -0.28240549 -Sn 7.03903494 11.83277522 18.15268583 0.02763346 -0.09822637 -1.10603545 -Sn 1.51822320 5.07118938 22.05648908 0.02446887 -0.04614939 -0.01373399 -Sn 4.27862911 11.83277522 25.96029280 0.09130085 -0.11720393 0.33015395 -Sn 7.07979203 5.17491495 29.75598943 0.00590370 -0.04444596 -0.05403229 -Sn 4.27862911 1.69039646 20.10458769 0.06144407 -0.11175264 -0.31767097 -Sn 7.03903494 8.45198230 24.00839094 -0.04997540 0.04188166 0.06071335 -Sn 1.51822320 1.69039646 27.91219419 -0.08676822 0.05129913 0.51950978 -Sn 1.51822320 8.45198230 16.20078397 -0.01777661 0.74452046 -0.14587505 -Sn 7.03903494 1.69039646 18.15268583 0.02166038 0.09134509 -1.11713856 -Sn 1.51822320 8.45198230 22.05648908 0.01045984 0.04216489 0.01956695 -Sn 4.27862911 1.69039646 25.96029280 0.01493456 0.05567675 0.25722697 -Sn 6.95051336 8.60791096 29.93922381 0.01688140 0.04611794 -0.07065801 -Sn 4.27862911 11.83277522 20.10458769 0.06476017 0.10411219 -0.33094498 -Sn 7.03903494 5.07118938 24.00839094 -0.05459916 -0.02487345 0.03536633 -Sn 1.51822320 11.83277522 27.91219419 0.30113470 -0.02505178 0.31414296 -Sn 1.51822320 5.07118938 16.20078397 -0.01596476 -0.73337742 -0.15913177 -Sn 1.51822320 3.38079292 19.12863653 -0.18672929 -0.09088077 -0.63928927 -Sn 4.27862911 10.14237876 23.03244025 0.01320382 -0.00692811 0.02793077 -Sn 7.03903494 3.38079292 26.93624349 0.00049669 -0.02811364 0.34481242 -Sn 1.31324194 10.07754178 30.88544907 -0.03654977 0.01154998 -0.12070948 -Sn 1.51822320 10.14237876 19.12863653 -0.20131019 0.08344912 -0.63661813 -Sn 4.27862911 3.38079292 23.03244025 0.00379100 -0.00977311 -0.03457391 -Sn 7.03903494 10.14237876 26.93624349 -0.13522986 -0.28538993 -0.23629293 -Sn 1.48422217 3.46516412 30.82718387 -0.02221551 -0.01896719 -0.16211681 -Sn 1.98815604 0.00000000 17.79946595 -0.31089935 0.00651972 -1.57760479 -Sn 4.74856187 6.76158584 21.70326967 0.03275283 -0.01178920 -0.15507866 -Sn 7.50896771 0.00000000 25.60707292 0.00553579 -0.01341271 -0.11374674 -Sn 2.05185376 6.84013207 29.85998206 0.04213284 -0.02019049 -0.09105595 -Sn 6.56910218 8.99128328 20.41595287 -0.09980776 -0.11447497 -0.35104953 -Sn 1.04829043 2.22969744 24.31975658 -0.04641849 -0.10455755 -0.08449429 -Sn 3.77295677 9.03204036 28.33014538 -0.00787901 -0.02856953 -0.05680977 -Sn 3.80869626 2.22969744 16.51214962 -0.80844852 -1.17156056 -0.25712985 -H 6.01379768 3.44496673 31.70503651 -0.00736488 0.02067746 0.00756026 -H 7.43628205 1.14655089 32.46813514 0.04857231 -0.01699361 -0.03497840 -Ir 7.54801406 9.07535197 17.79278342 0.29528705 -0.21615292 0.93563228 -Ir 2.02720240 2.31376613 21.69658667 0.06163856 0.02580148 0.20570520 -Ir 4.78760823 9.07535197 25.60038992 -0.18316128 -0.04634181 0.03325255 -Ir 7.46144238 2.31416520 29.61279917 -0.02721137 0.04004426 0.08656454 -Ir 1.00924408 2.31376613 16.56068685 1.06709500 0.54675973 2.26365482 -Ir 3.76964991 9.07535197 20.46449010 0.10976922 -0.14811540 0.25971924 -Ir 6.53005582 2.31376613 24.36829335 -0.03147871 0.05443619 -0.06396245 -Ir 1.00924408 9.07535197 28.27209707 -0.04931934 -0.00716288 -0.63577508 -Ir 7.54801406 4.44781971 17.79278342 0.29839492 0.20862934 0.92120485 -Ir 2.02720240 11.20940555 21.69658667 0.06307459 -0.02539241 0.19970243 -Ir 4.78760823 4.44781971 25.60038992 -0.12398352 0.01866653 0.04481675 -Ir 7.52687923 11.24915556 29.31638993 0.03559106 -0.04671325 -0.02340174 -Ir 6.53005582 0.00000000 20.36073310 0.00062516 0.01389110 0.62542547 -Ir 1.00924408 6.76158584 24.26453682 -0.01297102 -0.04372505 -0.15640677 -Ir 3.76964991 0.00000000 28.16834006 -0.00601953 -0.07048911 -0.81106614 -Ir 3.76964991 6.76158584 16.45692985 -0.84070307 0.00711491 1.93307830 -Ir 4.78760823 0.00000000 17.89654043 -0.56327717 0.02960420 0.74485860 -Ir 7.54801406 6.76158584 21.80034368 -0.00135497 -0.01507735 0.03972744 -Ir 2.02720240 0.00000000 25.70414693 0.06597204 0.02066116 -0.14761731 -Ir 4.92529838 6.80621636 29.43291425 0.00864440 0.01674903 -0.03371315 -Ir 1.00924408 11.20940555 16.56068685 1.07099912 -0.54488331 2.26498333 -Ir 3.76964991 4.44781971 20.46449010 0.11227904 0.15259132 0.27077200 -Ir 6.53005582 11.20940555 24.36829335 -0.02945758 -0.03610171 -0.10549604 -Ir 1.00924408 4.44781971 28.27209707 -0.27507817 -0.27305717 -0.61370893 -C 6.68137288 2.60549975 31.45361689 0.16084192 -0.29946315 0.18118981 -O 6.83944311 1.93805550 32.61264129 -0.09778152 0.26884753 -0.41123649 -78 -Lattice="9.5266449 0.0 0.58844932 1.51770987 13.29630747 -0.45649536 0.0 0.0 31.08478199" Properties=species:S:1:pos:R:3:forces:R:3 energy=-553.91347037 stress="0.015479027497990065 -0.001650293504270313 0.00042897568287872005 -0.001650293504270313 0.009776218549599747 0.00047461069530543485 0.00042897568287872005 0.00047461069530543485 0.005598620266672662" free_energy=-553.91347037 dataset=OC2020-S2EF pbc="T T T" -Nb 3.63953528 7.98197521 11.25997175 -0.34524645 -0.05580904 0.54722577 -Nb 3.35701259 1.33382148 13.07188100 0.14278982 0.11551335 -0.49730329 -Nb 3.54048054 11.96248599 13.01669781 0.02372838 0.00457647 -0.08014766 -Nb 2.30529336 5.31433226 11.66128393 -0.76887920 -0.21940557 0.44999886 -Nb 4.59219977 7.98197521 14.42729488 -0.00641940 -0.24884650 0.00035604 -Nb 4.30967708 1.33382148 16.23920413 -0.06877693 0.23712765 -0.21436348 -Nb 4.49314503 11.96248599 16.18402095 -0.15816259 -0.18417601 -0.11234432 -Nb 3.25795785 5.31433226 14.82860706 -0.15758663 -0.02825638 0.23431632 -Nb 5.55647945 7.99799819 17.55068028 0.09748828 0.04753532 -0.02193328 -Nb 0.52399349 1.21223658 18.98818923 -0.01241654 -0.03497759 -0.09400402 -Nb 5.35973397 12.04667343 19.20679456 -0.03895663 -0.01062418 -0.03087680 -Nb 4.16186604 5.36124575 17.94308855 0.01900250 0.03036643 -0.04193763 -Nb 8.40285773 7.98197521 11.55419641 -0.32298872 -0.10517360 0.52656916 -Nb 8.12033504 1.33382148 13.36610566 0.08705933 0.04745737 -0.45592173 -Nb 8.30380299 11.96248599 13.31092247 0.06139122 0.07652527 -0.19246032 -Nb 7.06861581 5.31433226 11.95550859 -0.77667871 -0.20588737 0.39205174 -Nb 9.35552222 7.98197521 14.72151954 -0.03010669 -0.22605325 0.02381546 -Nb 9.07299953 1.33382148 16.53342879 -0.30551506 -0.00852018 0.29688507 -Nb 9.25646748 11.96248599 16.47824561 -0.39808445 -0.22679822 0.26963165 -Nb 8.02128030 5.31433226 15.12283172 -0.09774148 -0.02739110 0.23669214 -Nb 10.31091135 8.06478435 17.85011603 -0.02386030 -0.01368438 -0.04335447 -Nb 5.20360357 1.28319047 19.22962272 -0.04833948 -0.04709438 -0.05282207 -Nb 10.23647323 11.91999512 19.48489175 0.07726944 0.01585543 -0.14355531 -Nb 8.93156637 5.38049827 18.25359737 -0.00175955 0.03228434 -0.14955240 -P 1.31778703 7.32433040 10.23137286 0.58689083 -0.08503975 0.54006035 -P 1.03526434 0.67617667 12.04328211 1.01581515 -0.35665946 -0.00140024 -P 4.90956430 12.62013080 10.87797358 -1.02588586 0.76320011 0.94102798 -P 4.62704161 5.97197707 12.68988282 0.08862908 0.39465577 -0.66194966 -P 4.91978173 9.79884210 12.60183296 -0.01989359 0.09006013 -0.47605068 -P 3.68459455 3.15068836 11.24641908 0.54783657 0.04506111 0.13543603 -P 2.26023409 10.14561911 11.67483660 0.30949509 -0.58374838 0.07190619 -P 1.02504691 3.49746537 10.31942272 -0.55300897 0.16076507 0.34449205 -P 2.27045152 7.32433040 13.39869599 0.03769274 -0.05176101 -0.26063923 -P 1.98792883 0.67617667 15.21060524 -0.06378184 -0.06703558 -0.10507104 -P 5.86222879 12.62013080 14.04529671 0.19972070 0.18911131 -0.16293537 -P 0.81638365 5.97197707 15.56298129 -0.09442356 0.33888787 0.03880848 -P 5.87244622 9.79884210 15.76915609 0.33281153 -0.10021913 -0.11252857 -P 4.63725904 3.15068836 14.41374221 0.06534681 -0.15371241 -0.05989550 -P 3.21289858 10.14561911 14.84215974 -0.12258664 0.04862880 -0.15451420 -P 1.97771140 3.49746537 13.48674585 -0.08767952 0.16082614 -0.17579420 -P 3.22311601 7.32433040 16.56601912 -0.00361732 -0.02629401 0.41690796 -P 2.85970329 0.62584523 18.35699647 0.01327024 0.09445668 -0.06422293 -P 2.05157083 12.62013080 16.91839518 0.15136832 -0.13008615 -0.32864133 -P 1.67642084 6.06424107 18.61806283 0.00622011 -0.03491769 -0.12117400 -P 2.06336975 9.89274687 18.71451292 -0.09008095 0.08255977 -0.09561483 -P 0.75713412 3.19766927 17.41741996 -0.01483570 -0.07717284 0.01716276 -P 4.16911637 10.16736522 18.05730184 0.03321850 -0.01863958 0.00041988 -P 2.90010359 3.51592809 16.72745009 0.05233927 0.01813008 -0.06261874 -P 6.08110948 7.32433040 10.52559752 0.62605553 -0.07894883 0.54796205 -P 5.79858679 0.67617667 12.33750677 0.98834322 -0.37906632 -0.00071140 -P 9.67288675 12.62013080 11.17219824 -1.03483181 0.72602373 0.90970519 -P 9.39036406 5.97197707 12.98410748 0.09617158 0.39292529 -0.65563477 -P 9.68310418 9.79884210 12.89605762 -0.04169484 0.07006914 -0.46312883 -P 8.44791700 3.15068836 11.54064374 0.54289477 0.03896661 0.13533713 -P 7.02355654 10.14561911 11.96906126 0.27974576 -0.54817849 0.12479989 -P 5.78836936 3.49746537 10.61364738 -0.53968117 0.17096948 0.37533794 -P 7.03377397 7.32433040 13.69292065 0.04393538 -0.04068033 -0.24544148 -P 6.75125128 0.67617667 15.50482990 0.03588438 -0.12611025 -0.00271085 -P 10.62555124 12.62013080 14.33952137 0.15612323 0.17186936 -0.15379451 -P 5.57970610 5.97197707 15.85720595 -0.09310009 0.16074455 -0.13089917 -P 10.63576867 9.79884210 16.06338075 0.39518309 -0.03304986 -0.27398218 -P 9.40058149 3.15068836 14.70796687 0.12408840 -0.13521616 -0.00619172 -P 7.97622103 10.14561911 15.13638440 -0.09931824 0.06447605 -0.08111325 -P 6.74103385 3.49746537 13.78097051 -0.08228628 0.15079745 -0.14834044 -P 7.98643846 7.32433040 16.86024378 0.07486912 0.00677637 0.40723674 -P 7.62923826 0.64812013 18.75404245 -0.05602774 0.01005831 -0.06394194 -P 6.81489328 12.62013080 17.21261984 0.12473109 -0.04002193 -0.05177689 -P 6.42140294 6.00635746 18.92787701 -0.04908216 -0.00347892 -0.14477149 -P 6.65438741 9.88132295 19.05585498 -0.00382921 -0.02522308 -0.13028450 -P 5.57295882 3.17453529 17.66720195 -0.02664301 -0.06995616 0.01512705 -P 8.77899093 10.20075012 18.45793211 0.04870850 -0.01196532 -0.05764013 -P 7.71954663 3.51923967 17.02034646 0.06769494 0.04790346 -0.04208527 -H 2.27257967 0.69357263 22.21820687 0.00482707 0.08568188 -0.16310908 -H 1.89945604 2.11631210 21.17008657 0.03512551 -0.10513134 -0.02778023 -H 4.13287809 2.18026627 21.82553303 -0.01700789 -0.24335962 -0.21873539 -C 2.38543386 1.10748229 21.19979128 -0.07517152 -0.03622474 0.03239181 -C 2.05361065 0.13021473 20.13617591 0.09401715 0.03184375 -0.03378251 -O 3.95220253 1.50567412 21.13084415 0.06820408 0.08190518 0.03782165 -40 -Lattice="7.26947904 0.0 -4.19703568 0.0 9.14623528 0.0 0.0 0.0 33.57628543" Properties=species:S:1:pos:R:3:forces:R:3 energy=-285.21463656 stress="0.0016110522750676253 0.0010073160718037113 -0.004419312264377289 0.0010073160718037113 0.003327766677395272 0.0012121963738493718 -0.004419312264377289 0.0012121963738493718 -0.0026814078199785952" free_energy=-285.21463656 dataset=OC2020-S2EF pbc="T T T" -Mo 0.80771989 0.00000000 13.99011908 0.25186002 -0.08127746 0.43191575 -Mo 0.80771989 0.00000000 16.78814276 -0.67525436 0.07516889 -0.71165846 -Mo 0.57367057 9.11447425 19.49371950 0.69260783 0.44552652 0.54738280 -Mo 0.80771989 4.57311764 13.99011908 0.26489450 -0.00012462 0.43943031 -Mo 0.80771989 4.57311764 16.78814276 -0.96567016 0.18974030 -0.76163934 -Mo 0.57765585 4.60210014 19.50789851 0.67195185 -0.14181539 0.47205330 -Mo 3.23087954 0.00000000 12.59110720 0.06917391 0.01386266 0.17142685 -Mo 3.23087954 0.00000000 15.38913088 -0.26333502 0.04676775 -0.91289956 -Mo 3.05232224 0.11087432 17.87405888 0.51998656 0.09080813 0.93514896 -Mo 3.23087954 4.57311764 12.59110720 0.12095428 -0.03077841 0.19214913 -Mo 3.23087954 4.57311764 15.38913088 -0.13240295 0.17131256 -1.11171967 -Mo 2.98394072 4.76483965 17.80440328 0.36673269 -0.03250628 0.53682638 -Mo 5.65403927 0.00000000 11.19209528 0.11288873 0.00745087 0.14683448 -Mo 5.65403927 0.00000000 13.99011896 -0.53089400 0.18247435 -0.92246792 -Mo 5.68839868 9.11170431 16.53995793 0.09499607 0.42611284 0.89031323 -Mo 5.65403927 4.57311764 11.19209528 0.09208294 -0.03191778 0.18681524 -Mo 5.65403927 4.57311764 13.99011896 -0.46108555 0.09237548 -0.86294217 -Mo 5.68604133 4.60054098 16.55502882 0.05700752 -0.12829725 0.79939974 -H 3.86354746 2.92815954 18.99245360 -0.05429978 -1.14596911 0.16074679 -H 3.19886061 1.79123613 20.04803862 0.96763688 -0.26039335 0.35510725 -H 4.80521004 1.60448445 19.21166217 1.70230534 -0.75890328 1.05591606 -Pd 1.61543977 2.28655882 12.59110712 0.05569198 0.01076114 0.04925062 -Pd 1.61543977 2.28655882 15.38913079 -0.29188086 0.04957118 -0.49588714 -Pd 1.47083260 2.32039221 18.13343631 0.14568137 0.20410777 0.36092438 -Pd 1.61543977 6.85967646 12.59110712 0.07202773 0.01037607 0.10117000 -Pd 1.61543977 6.85967646 15.38913079 0.00950929 0.11581607 0.02631809 -Pd 1.56991509 6.97315472 18.28645919 0.41162577 -0.24943257 -0.33917931 -Pd 4.03859950 2.28655882 11.19209520 0.03547130 -0.03383023 0.06229073 -Pd 4.03859950 2.28655882 13.99011887 -0.00625003 -0.06294188 -0.81869390 -Pd 4.06102359 2.31684749 16.63963913 0.22450895 0.25646668 0.29067335 -Pd 4.03859950 6.85967646 11.19209520 0.02972478 -0.02768824 0.05030968 -Pd 4.03859950 6.85967646 13.99011887 -0.05123960 0.01960275 -0.25722380 -Pd 4.14194030 6.95536328 16.80371309 -0.51691557 -0.16859716 0.18225242 -Pd 6.46175915 2.28655882 9.79308332 0.01750988 0.01031365 0.07670428 -Pd 6.46175915 2.28655882 12.59110699 -0.72826283 -0.05772379 -0.42559728 -Pd 6.54772612 2.29656434 15.53827997 -0.17190207 -0.01887923 -0.25102769 -Pd 6.46175915 6.85967646 9.79308332 0.05100088 0.00954715 0.11151516 -Pd 6.46175915 6.85967646 12.59110699 -0.20253772 0.01453533 -0.16175046 -Pd 6.50423995 6.86270752 15.47336333 -0.18456677 -0.01297751 -0.33449324 -N 3.86099777 1.89078137 19.25913769 -1.80133377 0.80135541 -0.26569502 -44 -Lattice="8.72677076 0.0 -5.03840345 0.0 10.48177878 0.0 0.0 0.0 33.58935633" Properties=species:S:1:pos:R:3:forces:R:3 energy=-255.8060148 stress="0.004635156420078003 -2.6261542862228743e-05 0.00041695884918507484 -2.6261542862228743e-05 0.006507013499419552 -0.00014108625545111936 0.00041695884918507484 -0.00014108625545111936 0.005449179370524491" free_energy=-255.8060148 dataset=OC2020-S2EF pbc="T T T" -Sc 1.93928237 3.93066704 11.75627461 0.19376878 -0.01490631 0.35184180 -Sc 0.96964119 1.31022235 13.43574265 0.16421033 0.01409696 0.29134375 -Sc 1.93928237 3.93066704 15.11521025 -0.23869339 -0.00523463 -0.41641985 -Sc 0.96964119 1.31022235 16.79467828 -0.00559463 0.09481651 -0.01148029 -Sc 1.90465690 3.93766656 18.43578715 -0.02035865 -0.03060876 -0.03126601 -Sc 0.88432766 1.27762779 20.01698923 -0.06657678 -0.00582138 -0.12639906 -Sc 1.93928237 9.17155643 11.75627461 0.18856397 0.00463837 0.34824665 -Sc 0.96964119 6.55111174 13.43574265 0.19014457 -0.00995169 0.31968624 -Sc 1.93928237 9.17155643 15.11521025 -0.27167434 0.00208223 -0.48391815 -Sc 0.96964119 6.55111174 16.79467828 0.04212513 -0.03057671 0.08192873 -Sc 1.85425125 9.19089081 18.34134084 -0.03501253 0.02348102 -0.10084762 -Sc 1.00336954 6.53445776 20.02289759 0.00148766 -0.04620073 -0.12213815 -Sc 4.84820602 3.93066704 10.07680676 0.21339229 -0.01003768 0.34905403 -Sc 3.87856474 1.31022235 11.75627485 0.14706424 0.00374821 0.25339484 -Sc 4.84820602 3.93066704 13.43574240 -0.28403060 0.01132070 -0.47128056 -Sc 3.87856474 1.31022235 15.11521048 0.00149302 -0.03736522 0.00055478 -Sc 4.77392226 3.91577631 16.66312382 -0.05910636 -0.01283220 -0.04906997 -Sc 3.79583208 1.28820024 18.33937519 -0.05126951 -0.02843511 -0.11910150 -Sc 4.84820602 9.17155643 10.07680676 0.21352530 0.00606739 0.34921791 -Sc 3.87856474 6.55111174 11.75627485 0.16498189 0.00701790 0.28244483 -Sc 4.84820602 9.17155643 13.43574240 -0.27693797 -0.01508577 -0.46981291 -Sc 3.87856474 6.55111174 15.11521048 0.03133723 -0.00035260 0.07490722 -Sc 4.77275514 9.17583279 16.67306664 -0.04680109 -0.00309074 -0.05288247 -Sc 3.75581608 6.54807234 18.49025302 -0.04807459 0.05894929 0.05543196 -Sc 7.75712957 3.93066704 8.39733896 0.19694166 -0.00978692 0.34071531 -Sc 6.78748839 1.31022235 10.07680700 0.16183631 0.00734460 0.28311007 -Sc 7.75712957 3.93066704 11.75627460 -0.26534635 0.00393442 -0.41125496 -Sc 6.78748839 1.31022235 13.43574263 0.00759155 -0.06825518 0.03102611 -Sc 7.66347771 3.91658687 14.99328100 -0.02149762 -0.01453378 -0.09163537 -Sc 6.70105679 1.30426367 16.65984550 -0.08413864 -0.00618906 -0.13879189 -Sc 7.75712957 9.17155643 8.39733896 0.19065853 0.00881568 0.32529182 -Sc 6.78748839 6.55111174 10.07680700 0.17004480 -0.00952411 0.30811562 -Sc 7.75712957 9.17155643 11.75627460 -0.28314448 -0.00444661 -0.45635970 -Sc 6.78748839 6.55111174 13.43574263 0.00277309 -0.00441183 0.04656564 -Sc 7.68402297 9.16458678 15.01155119 -0.02884036 0.01308094 -0.07730596 -Sc 6.70944174 6.53414331 16.67591853 -0.07163510 0.00922053 -0.13390960 -H 4.97158283 5.62810810 21.91125698 -0.04561676 0.11122612 -0.08184762 -H 3.89515783 7.05087456 22.09496654 0.01554909 -0.06813605 -0.07813180 -H 5.00095941 7.91460490 20.41934746 -0.04936977 -0.12871898 -0.01998830 -H 2.30937442 5.35886873 21.66744188 0.07138117 0.03061237 -0.17945367 -H 3.36496095 4.43041310 20.63477787 -0.02003295 0.10264941 0.00669171 -C 4.23045554 6.26625525 21.39833434 -0.03114707 0.01133571 -0.03716837 -C 3.04235571 5.47884086 20.83019424 0.02139822 0.08256384 0.04236957 -O 4.98854139 6.93753677 20.30148264 -0.08536930 -0.04250016 0.01852516 -78 -Lattice="8.62132279 0.0 -0.0 -0.0 13.63733113 2.6245056 0.0 0.0 31.49406721" Properties=species:S:1:pos:R:3:forces:R:3 energy=-769.44614373 stress="0.017475447604534164 0.0001475313251556342 -0.00022739479235322018 0.0001475313251556342 0.01668667645808654 0.00152173832044972 -0.00022739479235322018 0.00152173832044972 0.011162607709922714" free_energy=-769.44614373 dataset=OC2020-S2EF pbc="T T T" -Zr 4.81325003 5.16065985 21.25918220 -0.02433510 0.02339183 -0.02957335 -Zr 4.88587605 9.69015796 18.81617363 -0.00396726 0.37284807 0.25200250 -Zr 4.89673038 0.57624720 18.65771816 -0.04854095 0.01349603 0.00641209 -Zr 3.74397159 2.14038430 21.10062122 -0.01386534 -0.02538093 -0.05397827 -Zr 3.73544674 6.65963983 18.81617334 -0.31005405 0.22591023 -0.64724789 -Zr 3.82703760 11.09945381 21.91440446 0.00410006 -0.00260944 0.07998515 -Zr 0.36149810 2.23248934 21.23235946 0.01467606 -0.00977414 -0.03775808 -Zr 0.57521466 6.65963983 18.81617334 0.33287395 0.28005769 -0.72283989 -Zr 0.56128622 11.07890631 21.52073305 -0.04234668 0.03229681 -0.12304961 -Zr 8.08491831 5.24304106 21.26105184 0.01605887 0.00093762 -0.04365700 -Zr 8.04610813 9.69015796 18.81617363 -0.21628883 0.02491959 -0.27442535 -Zr 8.01749345 0.57783813 18.77610157 0.00817935 -0.00894763 -0.02939834 -Zr 4.88587605 5.14438083 16.19166787 0.24314837 0.05807726 -0.18585577 -Zr 4.88587605 9.69015796 13.56716232 -0.21649869 0.25699612 0.81835210 -Zr 4.88587605 0.59860383 13.56716214 -0.24363225 0.67852417 -0.97578771 -Zr 3.73544674 2.11386283 16.19166792 -0.25169409 0.00486488 -0.40849862 -Zr 3.73544674 6.65963983 13.56716235 0.44736965 -0.76334333 0.28069073 -Zr 3.73544674 11.20541696 16.19166779 -0.14971587 0.10366763 -0.12031666 -Zr 0.57521466 2.11386283 16.19166792 0.18564910 -0.08579317 -0.15301553 -Zr 0.57521466 6.65963983 13.56716235 -0.42581008 -0.79660166 0.31205415 -Zr 0.57521466 11.20541696 16.19166779 0.16466942 0.06301404 -0.13457829 -Zr 8.04610813 5.14438083 16.19166787 -0.25589611 0.09039775 -0.22510108 -Zr 8.04610813 9.69015796 13.56716232 0.25390586 0.31506699 0.79804039 -Zr 8.04610813 0.59860383 13.56716214 0.21536728 0.67719578 -0.94589252 -Os 4.31066140 3.62912183 18.81617339 -0.00411662 0.08130466 -0.73862071 -Os 4.32937130 8.21242263 21.22266100 -0.00709208 0.03657981 0.07057110 -Os 4.31066140 12.72067596 18.81617357 -0.53499986 -0.22320011 -0.25616165 -Os 0.00000000 3.62912183 18.81617339 -0.21917196 0.07004763 -0.28582171 -Os 8.58171092 8.23975934 21.21742372 0.05234290 -0.02417966 0.03302092 -Os 0.00000000 12.72067596 18.81617357 0.16075082 -0.09150567 -0.08620792 -Os 6.46599209 0.65234855 16.19166784 0.05620149 0.02536054 -0.34141540 -Os 6.46599209 5.19812569 18.81617360 0.09547494 -1.02608230 -0.42984569 -Os 6.47814359 9.71451996 21.31548354 -0.04623787 0.00317369 0.01907744 -Os 6.46599209 2.84462004 17.45737643 -0.02694602 0.56970482 1.43713564 -Os 6.44454138 7.32291366 20.24268743 0.00559709 -0.00470683 -0.08873568 -Os 6.24582558 12.31475466 22.57383642 0.00836948 -0.06863379 0.04969259 -Os 6.42887997 2.88125005 20.32960903 0.01127002 0.04718440 -0.14568992 -Os 6.46599209 7.39039704 17.55046494 -0.02432180 -0.09263575 0.93609640 -Os 6.46599209 11.93617403 20.17497067 0.25848908 -0.05286412 -0.23278159 -Os 2.11905631 6.57811682 21.37195655 -0.03481003 0.06788259 -0.03154305 -Os 2.15533070 11.15167224 18.81617339 0.09193502 0.21459692 0.26998286 -Os 2.15533070 2.06011811 18.81617352 0.15401911 -0.03152037 -0.31731771 -Os 2.15577564 4.34231797 20.37060943 0.02108070 -0.09772532 -0.17918865 -Os 2.22498805 8.75391045 22.66592914 0.03954376 0.18139938 0.19454173 -Os 2.15533070 13.50517789 20.17497056 -0.00980919 -0.16267640 0.40773984 -Os 2.15533070 4.41362376 17.45737630 -0.00485347 -0.18641650 1.33170640 -Os 2.15533070 8.95940076 20.08188203 0.10952985 0.37295561 0.56269858 -Os 1.67696264 0.00916824 20.16720686 0.04107010 -0.16134783 0.13130171 -Os 4.31066140 3.62912183 13.56716240 0.03984645 -0.07315604 -0.16777937 -Os 4.31066140 8.17489896 16.19166784 0.19134094 -0.10388202 -0.11574177 -Os 4.31066140 12.72067596 13.56716227 0.35653245 -0.60507773 2.50630785 -Os 0.00000000 3.62912183 13.56716240 -0.14478457 -0.02858429 -0.18560958 -Os 0.00000000 8.17489896 16.19166784 -0.26456259 -0.15392301 -0.18751460 -Os 0.00000000 12.72067596 13.56716227 -0.39830552 -0.61825475 2.47143729 -Os 6.46599209 0.65234855 10.94265654 0.00291101 -0.89667989 1.32569544 -Os 6.46599209 5.19812569 13.56716229 0.02809567 0.74810111 -0.71772579 -Os 6.46599209 9.74390269 16.19166803 -0.04816710 -0.38450245 -0.36853861 -Os 6.46599209 2.84462004 12.20836512 0.00369158 -1.34775118 0.95485916 -Os 6.46599209 7.39039704 14.83287085 0.01614624 0.35173765 -0.12416463 -Os 6.46599209 11.93617403 17.45737627 0.12104211 0.10018930 -0.42767064 -Os 6.46599209 2.84462004 14.92595952 0.05217769 -0.19479064 -0.64882738 -Os 6.46599209 7.39039704 12.30145395 -0.02797170 0.41438803 1.49878756 -Os 6.46599209 11.93617403 14.92595936 0.01700039 0.93128932 -2.43871363 -Os 2.15533070 6.60589511 16.19166795 -0.02120704 0.00629239 -0.16860813 -Os 2.15533070 11.15167224 13.56716240 -0.00932466 0.60373184 0.61323393 -Os 2.15533070 2.06011811 13.56716222 0.05506979 0.36648876 -0.59923958 -Os 2.15533070 4.41362376 14.92595939 -0.00520361 0.23354462 -0.86270900 -Os 2.15533070 8.95940076 17.55046512 0.03434149 0.03404880 -1.09364483 -Os 2.15533070 13.50517789 14.92595926 -0.00559157 -1.08000052 -0.96774822 -Os 2.15533070 4.41362376 12.20836530 -0.01131410 0.29055343 2.23412581 -Os 2.15533070 8.95940076 14.83287072 0.03312365 0.70503936 -1.95045067 -Os 2.15533070 13.50517789 17.45737648 0.02056454 -0.29999417 0.25901976 -N 2.16243174 11.62447278 23.51139874 -0.09444827 0.17199614 0.20096941 -N 4.28453905 10.15589791 24.05986674 0.17554349 -0.06645598 0.53782704 -O 3.45611226 9.13203273 24.33459453 0.20543585 0.36773887 -0.24762903 -O 5.04328899 10.51212123 24.96983666 -0.49627521 -0.21812057 -0.67960741 -O 1.96555745 12.50030242 24.52828871 0.06548162 -0.20717261 -0.41919335 -O 1.13241713 10.58826718 23.53061931 0.23214284 -0.02270134 0.02205430 -99 -Lattice="11.92069983 0.0 -0.0 0.0 13.74268088 6.88241925 0.0 0.0 34.41209627" Properties=species:S:1:pos:R:3:forces:R:3 energy=-637.28642656 stress="0.005764755651838307 0.00019394505946843986 0.0002720423231381108 0.00019394505946843986 0.012219101218831118 0.0018096039989350969 0.0002720423231381108 0.0018096039989350969 0.0077989056560823335" free_energy=-637.36004731 dataset=OC2020-S2EF pbc="T T T" -Ti 2.97735774 5.50731463 23.91065004 0.23297453 -0.09982328 0.55474020 -Ti 11.86462963 5.53444708 21.93082592 0.04438317 0.04169673 0.02304124 -Ti 2.94509508 2.07331566 20.23633982 -0.00175469 0.07033926 0.04494034 -Ti 0.26725267 2.16057509 21.81894057 0.04397886 0.06231106 -0.07843849 -Ti 2.98017496 5.57476344 20.21710669 0.11939790 -0.19665068 -0.06037431 -Ti 0.00000000 5.57476344 18.49650188 -0.04214510 0.00500994 -0.37688667 -Ti 2.98017496 2.13909322 16.77589707 0.06935575 0.07373495 -0.43895740 -Ti 0.00000000 2.13909322 18.49650188 -0.20953340 -0.17320309 0.40123206 -Ti 2.98017496 5.57476344 16.77589707 0.18083628 -0.05912846 0.49550911 -Ti 0.00000000 5.57476344 15.05529225 0.07901686 -0.68948011 1.78544263 -Ti 2.98017496 2.13909322 13.33468744 -0.09032225 -0.68473139 1.81327607 -Ti 0.00000000 2.13909322 15.05529226 -0.17147698 -0.06000501 0.42624344 -Ti 2.75076037 12.47797549 26.97604585 -0.07122844 0.05226598 -0.04335607 -Ti 0.03944226 12.41822548 25.40762633 -0.02259545 0.01578401 -0.01534250 -Ti 2.83930328 8.97892320 23.71096827 0.01856966 0.02778277 -0.07354218 -Ti 0.11988624 9.08246138 25.23992256 0.06811518 0.08632541 -0.04099655 -Ti 2.98017496 12.44610388 23.65831632 0.17747978 -0.19914648 0.44839319 -Ti 0.00000000 12.44610388 21.93771151 -0.10189701 0.07159269 -0.47260783 -Ti 2.98017496 9.01043366 20.21710669 0.11562721 -0.18453166 -0.40528403 -Ti 0.00000000 9.01043366 21.93771151 -0.02215108 -0.28206070 0.47841280 -Ti 2.98017496 12.44610388 20.21710669 0.17745485 -0.09908614 0.45984977 -Ti 0.00000000 12.44610388 18.49650188 0.09720640 -0.67914472 1.80544740 -Ti 2.98017496 9.01043366 16.77589707 -0.06260034 -0.69386029 1.81229860 -Ti 0.00000000 9.01043366 18.49650188 -0.18249502 -0.05308464 0.45152425 -Ti 8.88778829 5.57291697 23.44837459 -0.01889216 0.13118163 -0.04192069 -Ti 5.73584654 5.32796413 22.80814002 0.12349181 0.02988623 0.36238730 -Ti 8.90983062 2.10256847 20.18800741 -0.05881496 -0.00011521 0.01540234 -Ti 6.19390873 2.12955319 21.76485033 0.02712531 0.17976885 0.05200341 -Ti 8.94052487 5.57476344 20.21710669 0.66329883 -0.20503519 0.17687091 -Ti 5.96034992 5.57476344 18.49650188 -0.13250775 0.00148531 -0.76898601 -Ti 8.94052487 2.13909322 16.77589707 0.05888085 0.03222085 -0.44003477 -Ti 5.96034992 2.13909322 18.49650188 -0.10664242 -0.11909294 0.42875650 -Ti 8.94052487 5.57476344 16.77589707 0.11396958 -0.07362829 0.46096595 -Ti 5.96034992 5.57476344 15.05529225 0.04941106 -0.67263892 1.83780245 -Ti 8.94052487 2.13909322 13.33468744 -0.08632640 -0.70842294 1.78785340 -Ti 5.96034992 2.13909322 15.05529226 -0.15100034 -0.05491098 0.49187669 -Ti 8.69073650 12.47358828 26.97596608 0.02295197 0.08336822 -0.06935438 -Ti 5.99676885 12.42105688 25.40553221 0.06021556 -0.03640573 -0.02466151 -Ti 8.89423405 8.96456444 23.68620409 0.01648351 0.00816095 0.00861281 -Ti 6.31394112 9.09414541 25.37206845 0.01654905 0.02005180 -0.12152363 -Ti 8.94052487 12.44610388 23.65831632 0.16847726 -0.15130588 0.34391628 -Ti 5.96034992 12.44610388 21.93771151 -0.10294898 0.03869787 -0.41620504 -Ti 8.94052487 9.01043366 20.21710669 0.00026104 -0.02770691 -0.40188119 -Ti 5.96034992 9.01043366 21.93771151 0.03831995 -0.15646900 0.08640735 -Ti 8.94052487 12.44610388 20.21710669 0.16791650 -0.07967634 0.42392199 -Ti 5.96034992 12.44610388 18.49650188 0.09443107 -0.68866081 1.81669278 -Ti 8.94052487 9.01043366 16.77589707 -0.07294441 -0.66265247 1.81867551 -Ti 5.96034992 9.01043366 18.49650188 -0.21664290 -0.10977390 0.47867403 -H 5.18902342 3.73117826 24.63891702 -0.14053885 -0.00885214 0.23798210 -Se 0.85866339 4.01296410 23.78301509 0.07856703 -0.03318102 -0.11513304 -Se 3.89353743 3.75369015 21.96244878 0.12847534 -0.00321840 0.02566704 -Se 2.06448151 0.45320915 22.07568130 -0.02381033 0.10281128 -0.17054773 -Se 4.98559882 0.39573946 20.28578023 -0.02258875 0.05886178 -0.03175454 -Se 0.99339161 3.85692833 20.21710670 0.22762264 0.17557668 -0.40304371 -Se 3.97356657 3.85692833 18.49650188 -0.11462797 0.08872483 -0.02446293 -Se 1.98678334 0.42125811 18.49650188 -0.15600646 0.03045341 -0.45558088 -Se 4.96695830 0.42125811 16.77589707 0.04977684 0.05333288 0.02981774 -Se 0.99339161 3.85692833 16.77589707 -0.12476885 0.45806165 -0.67007721 -Se 3.97356657 3.85692833 15.05529225 -0.06033775 0.10557124 -1.11802610 -Se 1.98678334 0.42125811 15.05529226 0.14168134 0.45874062 -0.67985575 -Se 4.96695830 0.42125811 13.33468744 0.05340598 0.11928579 -1.10466291 -Se 0.89809694 10.84087739 27.23796154 0.01226271 0.05457771 -0.14207181 -Se 3.96092610 10.77530062 25.47945415 0.02537794 -0.00844455 -0.04605582 -Se 1.99811707 7.56429300 25.64152308 -0.09853492 -0.01498809 -0.18291657 -Se 4.94811704 7.56091505 23.84115515 0.00625170 -0.02206317 -0.06216279 -Se 0.99339161 10.72826877 23.65831632 -0.13517284 0.36302696 -0.35496287 -Se 3.97356657 10.72826877 21.93771151 -0.17557081 0.07417785 0.10365092 -Se 1.98678334 7.29259855 21.93771151 0.02705953 -0.11606880 0.23762194 -Se 4.96695830 7.29259855 20.21710669 0.04379901 0.02596507 0.35765317 -Se 0.99339161 10.72826877 20.21710669 -0.19089692 0.48985001 -0.66785480 -Se 3.97356657 10.72826877 18.49650188 -0.04850738 0.15733823 -1.13344799 -Se 1.98678334 7.29259855 18.49650188 0.16731869 0.36360434 -0.64094935 -Se 4.96695830 7.29259855 16.77589707 0.03002978 0.12492248 -1.11130583 -Se 7.35553348 3.52534396 23.65471152 -0.09233915 -0.00429282 -0.12440219 -Se 9.97797718 3.82907975 21.92541311 0.03509206 0.03795831 -0.05983025 -Se 8.05546453 0.42319857 21.99805140 -0.09455910 0.09247920 -0.10848779 -Se 10.95162037 0.44410243 20.29400906 -0.02278968 0.04085423 -0.03530298 -Se 6.95374153 3.85692833 20.21710670 0.05522395 0.23745945 -0.06762862 -Se 9.93391649 3.85692833 18.49650188 -0.01552843 0.10384199 -0.08463527 -Se 7.94713326 0.42125811 18.49650188 -0.18291970 0.06415425 -0.41638839 -Se 10.92730822 0.42125811 16.77589707 0.07940954 0.06359661 0.04826351 -Se 6.95374153 3.85692833 16.77589707 -0.13553444 0.41276841 -0.64395666 -Se 9.93391649 3.85692833 15.05529225 -0.02191472 0.10006323 -1.08835241 -Se 7.94713326 0.42125811 15.05529226 0.15000980 0.44685442 -0.63812556 -Se 10.92730822 0.42125811 13.33468744 0.05066738 0.10431909 -1.08741096 -Se 6.86307090 10.78832277 27.26359243 0.05297865 0.17355370 -0.04680920 -Se 9.90572403 10.75618496 25.46919611 0.02310648 -0.01218627 -0.06133906 -Se 8.03688051 7.32588305 25.47962146 -0.01278116 0.04043225 -0.15093317 -Se 10.93958308 7.30512266 23.72109830 -0.00024699 0.00869954 0.00865252 -Se 6.95374153 10.72826877 23.65831632 0.23010718 0.12519323 -0.22826237 -Se 9.93391649 10.72826877 21.93771151 -0.09121061 0.14358656 0.07748491 -Se 7.94713326 7.29259855 21.93771151 -0.50504631 -0.18305517 0.03139417 -Se 10.92730822 7.29259855 20.21710669 -0.06399390 0.19422507 -0.06276757 -Se 6.95374153 10.72826877 20.21710669 -0.15714669 0.41756221 -0.65480192 -Se 9.93391649 10.72826877 18.49650188 -0.03431667 0.13901361 -1.09454454 -Se 7.94713326 7.29259855 18.49650188 0.17084427 0.36434759 -0.69863702 -Se 10.92730822 7.29259855 16.77589707 0.05255721 0.13970685 -1.10130698 -N 3.94375385 5.03570857 25.47119635 -0.40315894 0.39385170 -0.75299678 -N 4.88891479 4.72371054 24.59160802 0.11196357 0.12571371 -0.13721322 -50 -Lattice="8.38507604 0.0 0.06126629 4.07085352 8.28043757 0.52870104 0.0 0.0 32.3120299" Properties=species:S:1:pos:R:3:forces:R:3 energy=-234.72470884 stress="0.010341914439948868 -0.0006129995203085666 0.0005792924437610169 -0.0006129995203085666 0.00958890429466439 0.0008690168748716271 0.0005792924437610169 0.0008690168748716271 0.007027256810412198" free_energy=-234.72470884 dataset=OC2020-S2EF pbc="T T T" -Tl 7.51310033 4.99454962 13.17808750 0.01134094 -0.04120721 -0.51401152 -Tl 5.46415311 1.77437944 14.76419045 0.00428884 0.08066779 -0.07079226 -Tl 9.56204763 8.21471979 11.59198423 -0.12699254 0.00627349 0.20361224 -Tl 5.43711215 3.61447675 18.46509772 -0.19419512 0.20630184 -0.13517552 -Tl 3.47017973 0.35571253 20.37541257 0.05047578 0.01088291 -0.27366466 -Tl 7.48605937 6.83464692 16.87899477 -0.01971526 0.00984216 0.19069196 -H 3.97253349 3.35913885 23.95612563 -0.08256240 0.27436149 -0.19917498 -H 3.95896415 5.30236023 26.08855940 0.13521968 -0.77120241 -0.90104808 -H 3.11242606 6.08384242 23.16100123 -0.32814310 0.10298586 0.23469070 -H 4.83420544 6.08451993 23.23270364 0.63723973 0.37832040 0.31029170 -Pd 9.33965592 3.15307387 11.79901595 0.34223639 -0.06026278 0.71918050 -Pd 11.36156214 8.21334127 13.91382026 0.07715700 0.09036282 0.00491636 -Pd 9.31261492 4.99317109 15.49992321 0.01965864 0.04641771 0.12951247 -Pd 3.66463856 1.77575805 12.44235474 -0.04714838 0.35583981 -0.17886465 -Pd 5.68654486 6.83602545 14.55715873 0.02335881 -0.02269264 -0.14341610 -Pd 3.63759756 3.61585527 16.14326200 -0.01229764 -0.01457179 0.16300862 -Pd 10.35060901 5.68320753 12.85641810 0.01907679 -0.19002106 -0.05541844 -Pd 8.30166180 2.46303735 14.44252105 -0.03089480 -0.02208844 -0.00491673 -Pd 10.32356801 7.52330475 16.55732537 -0.05309636 0.00332488 -0.05922810 -Pd 4.67559165 4.30589171 13.49975689 -0.04379149 -0.10429670 -0.34480335 -Pd 2.62664447 1.08572162 15.08585985 -0.13869278 -0.10668441 0.00957695 -Pd 6.72453895 7.52606189 11.91365362 0.39063883 0.09125211 0.87684163 -Pd 6.47510624 4.30451318 15.82159261 -0.06567232 0.03535078 0.05237941 -Pd 6.50214724 2.46441596 12.12068534 -0.08499541 -0.11952974 0.59972292 -Pd 8.52405354 7.52468336 14.23548933 0.00963905 -0.07518843 0.07895868 -Pd 7.26366762 1.77300092 17.08602648 0.12200878 0.13213706 -0.22949006 -Pd 9.28557392 6.83326831 19.20083047 -0.03206882 -0.07303878 -0.12890800 -Pd 7.20109416 3.49679707 20.63821925 0.24249472 0.04439611 -0.05514647 -Pd 1.58865034 0.39568510 17.72936495 0.41833791 0.27224790 -0.46473901 -Pd 3.61565317 5.68720193 19.91634076 0.06543314 -0.18597074 0.33190245 -Pd 1.46965396 2.15513392 21.15483183 0.02003936 0.20970936 0.14848709 -Pd 8.27462071 4.30313457 18.14342864 0.21411377 0.02706263 0.01606222 -Pd 6.24918395 1.03925379 19.65562597 -0.08318483 0.06249304 0.03040572 -Pd 8.08512747 6.08874510 21.60373424 0.00160940 -0.35738252 0.26865200 -Pd 2.59960347 2.92581884 18.78676711 0.05964336 0.06844763 -0.37604768 -Pd 4.72216713 8.16324826 20.68903527 -0.12040569 -0.42139188 0.24088963 -Pd 4.64855069 6.14598901 17.20066416 0.02133669 -0.01756263 0.00849875 -Pd 4.53865134 2.75911773 20.95262261 -0.22048590 0.59529855 0.30118276 -Pd 4.42615894 1.08434301 17.40769588 -0.07678431 -0.04741787 -0.00298136 -Pd 6.44806524 6.14461040 19.52249987 -0.34746893 0.10015530 -0.55422491 -C 3.94606487 4.41965681 24.25181396 0.06982219 -1.71691038 0.96413538 -C 3.98428151 5.39795068 23.14012148 -0.29758844 0.21593627 -0.12350117 -Se 3.33408285 4.07450101 11.29700056 -0.30539812 -0.23999605 0.51882275 -Se 1.28513555 0.85433083 12.88310383 0.01962684 0.20413174 -0.41535463 -Se 3.30704185 5.91459823 14.99790782 -0.01039480 0.00218654 -0.14346376 -Se 9.64317063 2.69442814 16.64527739 0.05824361 -0.03003666 0.14291327 -Se 11.66507693 7.75469553 18.76008138 -0.32109759 -0.10929099 -0.15101556 -Se 9.51197746 4.45679159 20.47873558 0.07537904 0.17555861 -0.27592745 -O 4.03867596 4.41344424 25.63060305 -0.14312121 1.60369962 -0.44393947 -O 4.02539263 4.75808881 21.91257116 0.07777695 -0.67890027 -0.30008226 -70 -Lattice="9.87059129 0.0 -0.0 0.0 14.71651722 3.15496717 0.0 0.0 45.15271057" Properties=species:S:1:pos:R:3:forces:R:3 energy=-255.8582956 stress="0.002596354812569239 -0.00013058384280725113 7.596986400864102e-05 -0.00013058384280725113 0.002844339538374071 -0.00018068622787383517 7.596986400864102e-05 -0.00018068622787383517 0.002299877773874954" free_energy=-255.86010337 dataset=OC2020-S2EF pbc="T T T" -Tl 3.84313900 1.07058645 19.17714586 0.00926063 0.13285102 -0.13399429 -Tl 3.84313900 8.42884506 28.28008135 0.00733601 -0.26356104 -0.08987205 -Tl 1.09215664 12.10797437 25.30609742 0.03436382 0.04038728 -0.03876637 -Tl 1.49599600 5.04834435 31.32287771 0.12334991 0.12475919 -0.22648717 -Tl 6.79368922 14.66930958 32.22209461 -0.00839413 0.00878812 0.02841725 -Tl 6.02745229 6.28767216 22.48542368 0.00523732 -0.06085884 0.05843306 -Tl 8.77843465 2.60854285 25.45940762 -0.03465007 -0.06036035 0.17361194 -Tl 8.77843465 9.96680146 19.51143929 0.05947144 -0.03321508 0.24155996 -Tl 6.86426167 0.07473165 22.91793744 -0.05322547 -0.05369223 -0.09048487 -Tl 6.86426167 7.43299026 16.96996911 0.10012375 -0.46659425 0.42769978 -Tl 7.94162526 8.24154147 25.49568357 -0.04908149 0.06462233 0.10957114 -Tl 7.94162526 0.88328286 16.39274807 -0.32188070 0.13524140 0.21524498 -Tl 2.88924052 3.22409842 28.18720008 0.02495968 0.10146135 0.01311565 -Tl 3.00632962 10.15410505 22.29583753 0.03720556 -0.01679597 -0.12957661 -Tl 1.92896603 3.60439765 21.71861649 0.03741228 0.00150689 0.01624585 -Tl 1.69238325 10.55351266 30.41420037 -0.17516374 0.11945460 -0.06297328 -Tl 3.00632962 14.64178557 27.84756760 0.08440344 -0.02066264 -0.08796508 -Tl 3.00632962 7.28352696 18.74463210 -0.04529586 0.06865724 0.30569865 -Tl 1.92896603 6.47497575 25.26982147 -0.00647961 -0.02502450 0.03542983 -Tl 1.92896603 13.83323436 19.32185314 0.31385685 -0.21659525 0.15345256 -Tl 6.86426167 11.92067078 22.52169918 -0.11771778 0.08254877 -0.01054858 -Tl 6.69464079 4.71477786 28.60274539 -0.14847813 0.18825091 -0.05244982 -Tl 7.94162526 11.11211957 29.04688855 -0.15903505 -0.04905279 -0.02520258 -Tl 7.94162526 3.75386096 19.94395305 -0.01764443 0.00252078 -0.14303748 -As 9.58371647 0.20112049 19.87996950 0.01971163 0.11482469 -0.05677720 -As 9.55191382 7.53442621 28.97393518 -0.01123049 0.02449153 -0.00492849 -As 5.22217046 11.23850840 26.00892061 0.03746592 -0.09110583 -0.36257818 -As 5.22217046 3.88024979 16.90598556 -0.21948276 0.05900668 -0.26573905 -As 0.26593554 14.33520446 30.91058655 0.28187968 0.10086861 -0.09931204 -As 0.28687482 7.15713812 21.78260004 -0.04571977 0.09428198 0.09954178 -As 4.64842083 3.47800882 24.75658443 0.16125671 0.10418379 -0.06953331 -As 4.64842083 10.83626743 18.80861610 -0.02855210 0.36072175 -0.36646248 -H 2.28142214 13.86162164 34.10738009 -0.02038503 0.20605169 0.16290863 -H 2.65156576 12.02491876 32.66627805 0.06395113 -0.02762668 0.12289977 -C 3.35187987 13.76795763 33.81406665 -0.22994617 -0.45248233 -0.43765198 -C 3.47370458 12.75558324 32.69605207 0.20060634 0.34969203 -0.24106219 -Se 7.18774977 0.42766714 19.69684283 0.37948235 0.00343047 -0.12561845 -Se 7.18774977 7.78592575 28.79977832 0.29697206 -0.09586524 -0.08663695 -Se 7.61813716 11.46505506 25.82579394 -0.20473560 0.01754579 -0.08279237 -Se 7.61813716 4.10679645 16.72285889 -0.11935788 0.28215136 0.15045800 -Se 2.79446172 14.16529638 31.11840349 -0.39112020 0.02604947 0.05638602 -Se 2.68284152 6.93059147 21.96572671 -0.36521559 0.00294458 -0.23193906 -Se 2.25245413 3.25146216 24.93971065 0.25943337 -0.01443273 0.00825946 -Se 2.25245413 10.60972077 18.99174277 0.04219949 -0.03012799 0.16723532 -Se 4.24558354 12.93252832 24.63957791 -0.00339118 -0.04342080 0.01026162 -Se 4.00896632 5.79028934 29.75796317 0.02541545 0.01388897 -0.15375000 -Se 0.68971211 9.25339901 27.61356230 0.03185985 -0.30924175 0.05836503 -Se 0.68971211 1.89514040 18.51062681 -0.09699484 -0.43258379 0.27722939 -Se 5.62500775 1.78398890 26.12592667 -0.07373426 0.12423179 -0.10598426 -Se 5.62500775 9.14224751 20.17795880 0.11790194 -0.28727107 -0.01295173 -Se 9.18087918 5.46311821 23.15194273 0.10044427 0.29178534 -0.28538129 -Se 9.21196691 12.63109505 32.18632702 -0.01996295 0.13943536 -0.09759134 -Se 0.29795979 0.47247864 22.19251454 -0.05097251 -0.02731629 -0.18566546 -Se 0.28785813 7.85950363 31.22264451 -0.01826075 -0.04398031 -0.12100846 -Se 4.63733586 9.03422313 25.25883599 0.03565658 -0.04866162 0.02206896 -Se 4.63733586 1.67596452 16.15590050 0.32333910 -0.13514691 0.31366288 -Se 9.58478269 1.76608405 28.53635485 -0.14461967 -0.06571263 -0.07924791 -Se 9.57263150 9.36142340 22.53268465 0.07250133 -0.24231249 -0.21113766 -Se 5.23325543 3.20665066 22.44403894 -0.18644937 0.04301946 0.20169272 -Se 4.82290662 10.86086403 31.09286495 0.12554569 0.29826330 0.02962521 -Se 9.57263150 14.24403858 28.57299005 0.28740065 -0.09896840 0.29808233 -Se 9.57263150 6.88577997 19.47005500 0.04968468 -0.07003683 0.13575579 -Se 5.23325543 5.68229409 25.50666904 -0.09557806 -0.31768768 -0.06664425 -Se 5.23325543 13.04055270 19.55870071 -0.27117457 0.05437621 0.07416016 -Se 0.29795979 12.71335243 22.28485206 -0.00565823 0.27494798 -0.05041673 -Se 0.29795979 5.35509382 28.23281993 -0.21720014 0.09160878 0.01554842 -Se 4.63733586 11.50986656 28.32146610 0.12323255 0.08552572 0.64336140 -Se 4.63733586 4.15160795 19.21853060 0.14159055 -0.00775302 0.20699554 -O 4.26311884 14.38957758 34.33715445 0.21951394 0.07336677 0.00791744 -O 4.70799310 12.33969947 32.37330254 -0.27723741 -0.19959663 0.05127247 -44 -Lattice="8.06426244 0.0 0.0 -4.03213122 9.19039795 0.0 0.0 0.0 36.76159179" Properties=species:S:1:pos:R:3:forces:R:3 energy=-183.50395898 stress="-0.0030785989546752474 2.1717487041238945e-05 1.187870285518025e-05 2.1717487041238945e-05 -0.0016163050667328774 0.0005062546909434968 1.187870285518025e-05 0.0005062546909434968 -0.004302510978195395" free_energy=-183.50395898 dataset=OC2020-S2EF pbc="T T T" -Mn 2.01606561 0.00000000 18.84031579 -0.00104597 0.01284891 0.15877294 -Mn 0.00000000 0.00000000 14.24511682 0.00800235 0.02749045 0.54675988 -Mn 0.00000000 4.59519897 18.84031579 -0.00632593 0.04383461 0.13806507 -Mn 6.04819683 4.59519897 14.24511682 -0.00580891 0.04818922 0.54679214 -Mn 6.04819683 0.00000000 18.84031579 0.00493487 0.01255069 0.16193181 -Mn 4.03213122 0.00000000 14.24511682 -0.00320897 0.03867878 0.53454787 -Mn 4.03213122 4.59519897 18.84031579 0.00105467 -0.00688509 0.18619837 -Mn 2.01606561 4.59519897 14.24511682 0.01064481 0.04994551 0.55449146 -H 0.00036725 1.71488212 26.56556837 0.00715864 0.14706681 -0.11098271 -Au -0.00052982 2.80023724 22.62108155 -0.00410188 -0.02741935 -0.30253312 -Au 2.01606561 2.76519076 17.95269613 0.00405403 0.02609649 -0.03071131 -Au 2.01606561 1.83000821 15.13273648 0.00273830 0.15920003 -0.78945125 -Au -0.00000000 1.83000821 19.72793545 -0.00549503 0.18256414 0.52571737 -Au 0.00000000 0.88761948 17.01030758 0.01619452 0.12495425 0.07573625 -Au 2.02389827 0.92749992 21.64971641 0.00130454 0.05759202 0.18238326 -Au 1.96700244 3.75987406 20.67070008 0.03274434 -0.21600045 0.43234642 -Au -0.00000000 3.70757950 16.07512503 0.00846709 -0.33231524 -0.69357649 -Au -2.02119093 7.38328265 22.50163395 0.00981870 -0.00215835 -0.13792584 -Au 0.00000000 7.36038974 17.95269613 -0.02727170 0.01728922 0.04339181 -Au -0.00000000 6.42520719 15.13273648 0.00650680 0.17340533 -0.74573284 -Au -2.01606561 6.42520719 19.72793545 -0.02431956 0.11876044 0.27831681 -Au -2.01606561 5.48281845 17.01030758 0.02669588 0.11624122 0.02210431 -Au -0.00183168 5.54323622 21.69175917 0.00309696 0.03812077 0.15543236 -Au -0.00077506 8.34407608 20.68489336 -0.00500572 -0.19182863 0.31672754 -Au -2.01606561 8.30277847 16.07512503 0.00446288 -0.31329205 -0.73226667 -Au 4.03107770 2.81866380 22.43695487 -0.00679656 -0.04901433 -0.10594855 -Au 6.04819683 2.76519076 17.95269613 -0.04870562 0.02326075 -0.02781449 -Au 6.04819683 1.83000821 15.13273648 -0.01155603 0.15872526 -0.79463684 -Au 4.03213122 1.83000821 19.72793545 0.00089286 0.15863514 0.21914549 -Au 4.03213122 0.88761948 17.01030758 0.00256021 0.09719955 0.03973687 -Au 6.03849036 0.92759017 21.64919844 0.02237780 0.06829853 0.18710211 -Au 6.09515455 3.75940672 20.67005932 -0.03266219 -0.21554819 0.43922492 -Au 4.03213122 3.70757950 16.07512503 0.01379178 -0.33050651 -0.73095454 -Au 2.01846541 7.38306144 22.50069175 -0.01215865 -0.00811146 -0.13185609 -Au 4.03213122 7.36038974 17.95269613 -0.02353648 0.04722041 0.03965762 -Au 4.03213122 6.42520719 15.13273648 -0.00939879 0.15634992 -0.73941400 -Au 2.01606561 6.42520719 19.72793545 0.02984960 0.12090157 0.26909441 -Au 2.01606561 5.48281845 17.01030758 0.00162228 0.11220671 0.03127395 -Au 4.03122790 5.53636585 21.67548408 0.01148474 0.01220311 0.13046881 -Au 4.03141116 8.35478951 20.68617450 -0.00069112 -0.18179418 0.33021587 -Au 2.01606561 8.30277847 16.07512503 0.00129851 -0.32350158 -0.73189408 -C 0.00035971 2.59230697 25.88351732 -0.05064817 0.09250865 -0.19337811 -C -0.00059115 2.53008614 24.50314786 0.02750416 0.04551416 0.60444325 -O 0.00125194 3.81443322 26.26515227 0.01947596 -0.28947723 -0.15100201 -45 -Lattice="10.49645655 0.0 -0.0 -0.0 9.30556968 -0.0 0.0 0.0 31.48936965" Properties=species:S:1:pos:R:3:forces:R:3 energy=-219.54139868 stress="0.005112953218546927 3.6162055573542422e-06 0.0003658818711930115 3.6162055573542422e-06 0.006933597024061631 -7.245961431020777e-06 0.0003658818711930115 -7.245961431020777e-06 0.0020740165265554725" free_energy=-219.54139868 dataset=OC2020-S2EF pbc="T T T" -Hf 8.60406163 2.73989155 18.42431525 -0.00666747 -0.00110049 -0.04399251 -Hf 7.13763401 2.74020599 13.20285031 -0.03659153 -0.00078409 0.10224375 -Hf 3.37878627 2.73929990 19.76034717 -0.05193413 0.00111644 -0.02822058 -Hf 1.88940574 2.74020599 14.67226711 -0.03175002 0.00089649 -0.10975045 -Hf 8.60160472 5.86475833 18.49186026 0.00006296 0.02673802 0.01266754 -Hf 7.13763401 5.84206251 13.20285031 -0.05859934 -0.01908115 0.13522521 -Hf 3.31708831 5.79568728 19.75638297 0.05047538 -0.00959069 -0.09153876 -Hf 1.88940574 5.84206251 14.67226711 -0.08810348 0.02667277 -0.03520846 -Hf 8.60177172 8.92002820 18.49253791 0.00019334 -0.02580157 0.01011365 -Hf 7.13763401 8.94391904 13.20285031 -0.05883393 0.01894658 0.13549988 -Hf 3.31635744 8.98846248 19.75627717 0.05479424 0.01189770 -0.09168908 -Hf 1.88940574 8.94391904 14.67226711 -0.08721589 -0.02865519 -0.03454097 -In 3.06205192 1.18927767 17.20842755 0.03708707 0.06448009 -0.16466071 -In 7.43440463 1.18927767 15.91491793 0.01500584 0.03256442 0.19106193 -In 4.60147357 1.18927767 14.37549649 -0.10383010 0.00527954 -0.19150823 -In 6.00956849 1.17477252 19.24160578 0.00080326 0.02682992 -0.04974195 -In 0.00000000 1.18927767 16.56167274 -0.01539745 -0.01094996 0.19786327 -In 5.24822827 1.18927767 11.31344436 -0.49976857 0.01961331 0.02569347 -In 0.57855146 1.23606515 19.76888866 0.01551760 0.01905088 -0.09932938 -In 8.31028019 1.18927767 10.66668987 0.36275541 0.01468162 0.05155016 -In 2.18617636 1.18927767 11.96019917 0.32983920 0.02125300 0.01888461 -In 9.84970184 1.18927767 13.49962093 0.00400387 0.05326130 0.04050446 -In 3.06205192 4.29113420 17.20842755 0.03707606 -0.06548951 -0.16421010 -In 7.43440463 4.29113420 15.91491793 0.01433827 -0.03184669 0.18951939 -In 4.60147357 4.29113420 14.37549649 -0.10373820 -0.00458672 -0.19089686 -In 6.00967965 4.30396668 19.24203435 0.00112913 -0.02458574 -0.04985813 -In 0.00000000 4.29113420 16.56167274 -0.01422266 0.00950468 0.19661396 -In 5.24822827 4.29113420 11.31344436 -0.49903674 -0.01857262 0.02503600 -In 0.57920990 4.24126677 19.76913522 0.01366719 -0.01424014 -0.09907313 -In 8.31028019 4.29113420 10.66668987 0.36172239 -0.01423885 0.05119894 -In 2.18617636 4.29113420 11.96019917 0.32897642 -0.02020065 0.01877031 -In 9.84970184 4.29113420 13.49962093 0.00407374 -0.05275698 0.03889683 -In 3.06205192 7.39299083 17.20842755 -0.05381250 -0.00220117 -0.16983271 -In 7.43440463 7.39299083 15.91491793 -0.01609385 -0.00137810 0.16471422 -In 4.60147357 7.39299083 14.37549649 -0.09976991 -0.00096651 -0.19198045 -In 5.83353525 7.39233004 18.91106911 -0.02413450 -0.00091743 -0.02650780 -In 0.00000000 7.39299083 16.56167274 0.00353541 -0.00001271 0.40679412 -In 5.24822827 7.39299083 11.31344436 -0.52266929 -0.00062979 0.05923648 -In 0.75164947 7.39146211 19.90006896 -0.09379833 -0.00083119 -0.06548105 -In 8.31028019 7.39299083 10.66668987 0.36796728 -0.00084800 0.01038766 -In 2.18617636 7.39299083 11.96019917 0.32774273 -0.00095802 0.02843842 -In 9.84970184 7.39299083 13.49962093 0.05435808 -0.00102592 0.00750940 -C 8.48800735 7.39116377 21.41742297 -0.08920947 -0.00076973 0.17025352 -C 8.80692381 7.39237768 20.13874736 -0.00456972 -0.00106848 0.13195492 -O 8.15967945 7.39001286 22.56139430 0.17462222 0.00130131 -0.52261077 -82 -Lattice="11.88571456 0.0 -0.79924541 -1.19720863 13.45166585 -2.63774885 0.0 0.0 34.49913961" Properties=species:S:1:pos:R:3:forces:R:3 energy=-408.68222511 stress="0.005725285758707284 -0.0017206298195909864 -0.0004583000778237296 -0.0017206298195909864 0.006740452606659333 5.000653421093786e-05 -0.0004583000778237296 5.000653421093786e-05 0.004652056354609866" free_energy=-408.68222511 dataset=OC2020-S2EF pbc="T T T" -Sr 3.86018005 4.98761176 18.59834965 0.00737988 0.04842029 -0.01682895 -Sr 2.26941464 0.84225400 21.78119217 -0.08837985 -0.00180368 -0.03473282 -Sr -0.55560937 9.59329373 15.51287038 0.01242412 0.01082851 0.09530068 -Sr 3.80536510 5.10940516 11.52581968 -0.01980080 -0.40278897 0.41625933 -Sr 2.22348218 0.62551659 14.83821927 0.03201913 0.05685639 -0.08150911 -Sr 2.36397826 12.37776045 15.57482294 0.01950779 0.02512530 0.03807807 -Sr 0.89635316 7.56942967 19.04588391 0.00720158 0.05053995 -0.09195867 -Sr 5.14306970 3.40998317 14.90017221 -0.04408029 -0.18456235 -0.08100676 -Sr 2.36397826 12.37776045 8.67499502 0.16603831 0.62343850 1.35502573 -Sr 0.78209533 7.89387188 11.98739495 -0.02189866 0.40875799 0.17173844 -Sr 9.76676720 5.03633652 18.11268212 -0.04479582 0.04171874 0.08314262 -Sr 8.13911126 0.77820577 21.28164334 0.06063799 -0.03464258 -0.09105326 -Sr 5.38724791 9.59329373 15.11324768 -0.05017934 0.06944236 -0.01421094 -Sr 9.74822238 5.10940516 11.12619697 -0.07079582 -0.42323486 0.43681753 -Sr 8.16633946 0.62551659 14.43859656 0.04511126 0.06699900 -0.05646116 -Sr 8.30683554 12.37776045 15.17520023 0.01081727 -0.01540558 0.09446288 -Sr 6.77764854 7.89112733 18.54137823 0.07893651 0.01858957 -0.03318184 -Sr 11.08592698 3.40998317 14.50054950 -0.03926687 -0.19579075 -0.10302130 -Sr 8.30683554 12.37776045 8.27537231 0.17835536 0.63486284 1.35203418 -Sr 6.72495261 7.89387188 11.58777225 -0.03529361 0.40329963 0.18388655 -P 1.09949952 2.92447112 17.92321875 -0.15767984 -0.38167471 -0.27120554 -P 4.26263036 11.83930076 18.17599117 -0.00868503 0.00202800 0.02638097 -P 2.68138245 7.40835969 14.61081882 -0.07297273 -0.04282773 0.20220959 -P 1.09949952 2.92447112 11.02339083 -0.20246493 -0.07746623 0.87430091 -P 4.26326525 11.89224840 11.29841886 -0.02465425 -0.28805714 -0.11978727 -P 0.33080031 1.13407080 19.08509754 -0.00737808 0.05355772 0.02286569 -P 3.64230846 10.02924675 19.40389611 -0.00152870 0.15199443 -0.10761124 -P 1.90607800 5.59491721 15.80222376 0.10925373 0.09923978 0.01793958 -P 0.32419507 1.11102864 12.21479543 -0.32469873 0.57428941 -0.60497611 -P 3.48796080 10.07880592 12.48982381 0.32226389 -0.44811307 -0.15612220 -P 2.13288601 4.20225548 21.29946393 0.02354430 0.00331961 -0.16545303 -P 3.64950141 8.41146467 11.02430884 -0.26698114 0.00211925 -0.17135117 -P 3.64950141 8.41146467 17.92413676 -0.18486064 -0.15368858 0.04648968 -P 2.06761849 3.92757596 14.33670846 -0.24879230 0.48077252 -0.10782598 -P -0.71147294 12.89535324 15.01135954 -0.11955315 0.06325476 -0.05778584 -P 3.16104886 2.30606454 17.35625853 -0.01684526 -0.08848567 0.09146525 -P 0.38195742 11.27384182 18.03090926 0.34087411 0.27952855 0.19648005 -P 4.74293179 6.78995312 14.04385859 0.12808162 -0.01303538 0.08459658 -P 2.95430419 6.05113301 21.58292616 -0.04348964 -0.02968920 -0.15774488 -P 0.38195742 11.27384182 11.13108134 0.11842386 -0.08353499 -0.00990426 -P 5.29893338 0.10792379 15.40168302 0.15471835 -0.03982813 0.16050459 -P 2.51984184 9.07570093 16.07633378 0.18609428 -0.30443556 0.02201201 -P 0.93795891 4.59181236 12.48890580 0.17579757 -0.14939855 -0.31951226 -P 0.99102438 4.51985725 19.42137569 0.02903906 -0.07823639 -0.02866575 -P 5.29515867 0.08899151 22.08172629 -0.05932097 -0.07122023 -0.08254378 -P 4.20550302 1.72943521 19.28196087 -0.19021812 0.14097316 -0.14359086 -P 1.46280666 10.41408976 19.81284288 -0.01311617 0.12749052 0.05434526 -P -0.15547146 6.21332378 16.36918399 -0.04620581 -0.03728503 -0.06932353 -P 4.20550302 1.72943521 12.38213295 0.27050858 -0.22182621 -0.29576538 -P 1.42641146 10.69721249 13.05678403 -0.05380789 0.12969244 -0.30130845 -P 7.04235680 2.92447112 17.52359605 -0.13991678 -0.22938245 -0.29987028 -P 10.22815466 11.78797888 17.87900933 -0.09228709 -0.11516075 -0.19032835 -P 8.62423973 7.40835969 14.21119611 -0.18753032 -0.12130001 0.06595085 -P 7.04235680 2.92447112 10.62376812 -0.20542771 -0.04301642 0.85380294 -P 10.20612253 11.89224840 10.89879616 -0.03029012 -0.29120316 -0.12103924 -P 6.25993218 1.14168055 18.67744031 0.04479309 -0.02097911 0.03899939 -P 9.35656474 10.04010359 19.02722347 0.04634835 0.05561188 -0.07261405 -P 7.84893528 5.59491721 15.40260106 0.08752948 0.11857743 -0.02078380 -P 6.26705235 1.11102864 11.81517273 -0.42289004 0.62093671 -0.64542347 -P 9.43081808 10.07880592 12.09020111 0.29555294 -0.43403282 -0.15116214 -P 8.11921554 4.12792225 20.82583561 0.04386679 -0.01878734 -0.03669149 -P 9.59235869 8.41146467 10.62468614 -0.23811540 0.01019242 -0.15937906 -P 9.59235869 8.41146467 17.52451406 -0.15758278 0.06386080 -0.02223004 -P 8.01047577 3.92757596 13.93708575 -0.22711198 0.46859548 -0.13866363 -P 5.23138434 12.89535324 14.61173683 -0.17756655 0.08905035 -0.08805006 -P 9.10390614 2.30606454 16.95663582 -0.02246946 -0.14620893 0.03532854 -P 6.32481470 11.27384182 17.63128656 0.35544062 -0.11673496 -0.10426423 -P 10.68578907 6.78995312 13.64423589 0.10490801 -0.01050652 0.14284235 -P 9.06331766 5.89896817 21.17469619 -0.01399400 -0.03764664 -0.14834212 -P 6.32481470 11.27384182 10.73145863 0.12732126 -0.07717469 -0.01965324 -P 11.24179066 0.10792379 15.00206031 0.13675517 -0.08016683 0.19286000 -P 8.46269912 9.07570093 15.67671108 0.29938024 -0.41213143 0.17280941 -P 6.88081619 4.59181236 12.08928309 0.13507751 -0.14716889 -0.32098898 -P 6.94731266 4.55956294 18.99725854 0.04292737 0.05319824 -0.06812857 -P 11.14990657 0.16097138 21.50354857 0.10867569 0.06157743 0.06468422 -P 10.14836030 1.72943521 18.88233817 -0.09471184 0.18504537 -0.15324483 -P 7.33561624 10.71372280 19.54347719 0.04941884 -0.07765955 -0.08570129 -P 5.78738582 6.21332378 15.96956129 -0.02008526 0.00231572 -0.02843063 -P 10.14836030 1.72943521 11.98251024 0.22329666 -0.20075939 -0.28209801 -P 7.36926874 10.69721249 12.65716133 -0.04496625 0.13182993 -0.28037302 -C 1.45862556 11.75360019 20.99063198 -0.18933468 0.57447054 0.24751297 -N 1.25204180 12.69261888 21.68494597 0.14370404 -0.65535003 -0.62922397 -54 -Lattice="14.95814692 0.0 -0.0 -7.47907346 8.07859899 0.92107129 0.0 0.0 33.14269246" Properties=species:S:1:pos:R:3:forces:R:3 energy=-218.81190884 stress="0.003706532646216479 9.960304496286907e-05 -0.00017875591634647326 9.960304496286907e-05 0.0049704568875955975 -0.0001951445277262156 -0.00017875591634647326 -0.0001951445277262156 0.0027376473374139502" free_energy=-218.81190884 dataset=OC2020-S2EF pbc="T T T" -Ca 2.49302454 4.87803661 15.75417701 0.07703938 -0.07712965 0.26280259 -Ca 9.97209792 2.18517030 19.12967460 -0.17386894 0.19972349 0.24113419 -Ca -4.98604892 7.57090299 12.37867943 0.03396955 -0.53318009 0.19138557 -Ca 12.46512246 2.18517030 13.60589274 -0.04852695 -0.04493993 0.48363495 -Ca -2.49302454 7.57090299 17.90246162 0.03273117 0.03958254 0.22130264 -Ca 4.91611809 4.90097353 21.51789158 -0.01052749 -0.01779680 -0.15642054 -Ca -2.49302439 4.87803661 15.75417701 -0.08145398 -0.07716356 0.29432027 -Ca 4.98604900 2.18517030 19.12967460 0.09598663 0.04163678 0.10735381 -Ca 4.98604892 7.57090299 12.37867943 -0.04138103 -0.53529727 0.19330068 -Ca 2.49302446 2.18517030 13.60589274 0.04750798 -0.04955530 0.48661790 -Ca 2.49302454 7.57090299 17.90246162 -0.05069818 0.02136821 0.23879238 -Ca 9.95805589 4.84910634 21.90235849 -0.13472187 -0.10649806 0.02134860 -Ca 9.37680750 2.84831777 15.53653097 0.19788217 -0.08030858 0.24064066 -Ca 2.06901784 0.25238909 19.36892224 0.14557425 -0.09110280 0.08789231 -Ca 1.89773397 5.54118408 12.16103338 0.11856468 0.16820842 0.18793586 -Ca 0.00000000 2.16503205 10.86924470 -0.00197893 0.18686488 0.19424409 -Ca 0.00000007 7.55076474 15.16581358 -0.00314239 -0.02470194 0.22190950 -Ca 7.47907346 4.85789844 18.54131117 0.05843774 -0.04109875 0.42529848 -Ca -5.58133949 6.90775552 15.97182339 0.48935431 -0.08191812 0.22539770 -Ca 2.02967073 4.29017530 19.36335245 0.08749338 0.04046002 0.11579658 -Ca 9.37680750 1.52202283 11.67525451 0.16507373 0.24191283 0.16864302 -Ca 5.58133957 2.84831777 15.53653097 -0.19092431 -0.08852595 0.24779098 -Ca 12.88624956 0.29876808 19.29366605 -0.10494541 -0.17741560 0.02838488 -Ca -1.89773397 5.54118408 12.16103338 -0.11903904 0.15809158 0.19439411 -Ca -0.00000000 2.20530855 16.34254045 -0.00118388 0.17266166 0.05187529 -Ca -0.00476656 7.82713466 21.01463962 0.01021426 0.07939083 0.21349771 -Ca 7.47907353 4.89817486 12.96704286 0.00137246 -0.12167070 0.11451305 -Ca 5.58133949 6.90775552 15.97182339 -0.47712484 -0.07104251 0.21577676 -Ca -2.08791955 4.33568689 19.42555578 -0.04698088 0.04724696 0.15512770 -Ca 5.58133957 1.52202283 11.67525451 -0.16455120 0.24716695 0.17618398 -As 12.04302823 1.88833576 16.73986453 0.38994302 -0.06367570 -0.39589683 -As -2.82645681 7.15717653 20.83633578 -0.04187684 -0.01889407 -0.17213119 -As 4.56395470 4.58120206 13.36436694 -0.19484286 -0.03065473 -0.32373396 -As 0.00000000 0.24506802 13.27591248 -0.00654719 -0.16012955 -0.35640046 -As 0.00000007 5.63080070 17.57248136 -0.03229309 -0.35932763 -0.17517101 -As 7.43238325 2.87799814 20.82528384 0.02121413 0.11974621 0.04942787 -As -2.91511876 7.86773754 14.76848950 -0.02191772 0.16472882 -0.39723771 -As 4.56395470 5.17487116 18.14398708 0.06260006 0.18093364 -0.63179586 -As 11.95431154 2.27005869 21.23025955 -0.01507463 0.28381891 -0.04303690 -As 2.91511884 1.88833576 16.73986453 -0.43017624 -0.08425069 -0.31525995 -As 2.83234778 7.16129742 20.85171453 0.03030165 -0.00274030 -0.19270397 -As 10.39419222 4.58120206 13.36436694 0.20734464 -0.03254515 -0.33870928 -As 0.00000000 4.12527259 13.93587300 0.00384295 0.08867725 -0.33767923 -As 7.47907346 1.43240621 17.31137058 0.01158560 0.09960980 -0.33607239 -As 7.43868833 6.50816354 20.97621149 0.04765183 -0.00245393 -0.08769986 -As 2.91511876 7.86773754 14.76848950 0.01900547 0.14689451 -0.38524894 -As -4.56395470 5.17487116 18.14398708 -0.11242248 0.23696967 -0.71313531 -As 3.05417164 2.37219932 21.25967312 -0.01886161 0.22898718 -0.10110884 -H 7.57016596 3.20835863 24.85381320 0.08977942 0.08263939 0.15208132 -H 6.59953846 4.23131826 23.72243237 0.32649916 -0.25695095 0.10941114 -C 7.57286179 3.63220597 23.83356816 -0.00340517 0.22726810 -0.51943179 -C 7.44280878 2.43097549 22.86454023 0.04420306 -0.75456693 -0.49797350 -O 8.68090455 4.38179873 23.50915006 -0.25039282 -0.42427538 0.11383444 -O 7.45136791 1.23492041 23.14050175 -0.03631272 0.90522201 0.04479651 -78 -Lattice="11.76159825 0.0 0.0 0.0 11.66852429 0.0 0.0 0.0 31.11606477" Properties=species:S:1:pos:R:3:forces:R:3 energy=-544.72275103 stress="0.01385919980464616 -0.00011885470523525443 -0.00015212048836307673 -0.00011885470523525443 0.014228032630146341 4.468848756777466e-05 -0.00015212048836307673 4.468848756777466e-05 0.0063958774313429305" free_energy=-544.72275103 dataset=OC2020-S2EF pbc="T T T" -H 3.22975393 7.36498432 21.72308568 -0.09692846 0.03780791 -0.11500764 -H 1.71156295 8.32672346 21.62908063 0.09215936 -0.09595855 -0.09441141 -Ru 0.00000000 1.94475409 12.64090131 0.00300588 -0.00309837 0.79461869 -Ru 0.00000000 0.00000000 14.58565536 -0.00387817 0.01252998 -0.98416539 -Ru 11.76115366 1.96020251 16.64916729 0.01173448 -0.02126818 -0.14120894 -Ru 11.75336184 0.01337446 18.36859467 -0.00873296 -0.00639868 0.15199829 -Ru 0.00000000 5.83426215 12.64090131 -0.00863463 -0.00911665 0.77541218 -Ru 0.00000000 3.88950806 14.58565536 0.04930311 -0.01276255 -0.97580515 -Ru 11.75497541 5.82889812 16.65585631 0.02182888 -0.00784695 -0.11038968 -Ru 11.74927151 3.87045686 18.37240919 -0.00101963 0.04896102 0.19004165 -Ru 0.00000000 9.72377020 12.64090131 -0.01012991 -0.02034418 0.72792250 -Ru 0.00000000 7.77901623 14.58565536 0.09790825 0.02695093 -0.89637499 -Ru 0.01997543 9.72792140 16.64572648 0.02905111 0.00255743 -0.13657314 -Ru 11.70825517 7.78425797 18.34278607 0.03968147 -0.03110418 0.17792635 -Ru 3.92053271 1.94475409 12.64090131 -0.01757223 0.01044332 0.77734855 -Ru 3.92053271 0.00000000 14.58565536 -0.04367504 -0.02254842 -0.88462127 -Ru 3.91267867 1.95748106 16.63562745 -0.01294411 -0.00255303 -0.13220477 -Ru 3.92844709 0.03193897 18.35084264 -0.01391098 -0.03097208 0.15016400 -Ru 3.92053271 5.83426215 12.64090131 -0.01939807 0.02960054 0.69612598 -Ru 3.92053271 3.88950806 14.58565536 -0.07903619 -0.09461487 -0.96725012 -Ru 3.91769252 5.84798900 16.65725778 -0.01050188 -0.02791398 -0.09543266 -Ru 3.92581649 3.88540342 18.36968684 0.00966425 0.01007176 0.15710542 -Ru 3.92053271 9.72377020 12.64090131 -0.02224348 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16.60787099 -0.01022432 -0.01569477 -0.10728451 -Ru 7.84825834 7.78437092 18.35897638 0.01028359 0.01791020 0.15060185 -Pt 1.96026641 1.94475409 14.58565536 -0.03951561 -0.00692136 -0.14118072 -Pt 1.96026641 0.00000000 12.64090131 0.01040171 0.00681643 0.53455426 -Pt 1.96617826 1.95188507 18.45796903 0.00833030 0.01646714 -0.09172341 -Pt 1.95799243 11.65216747 16.52937604 0.00327739 -0.00430623 -0.04623111 -Pt 1.96026641 5.83426215 14.58565536 -0.00714505 0.01922403 -0.15682573 -Pt 1.96026641 3.88950806 12.64090131 -0.00626010 -0.01721052 0.59176602 -Pt 1.95174925 5.83041025 18.61713299 -0.01504312 0.00665964 -0.03556212 -Pt 1.95835198 3.93388474 16.53818500 0.00056236 0.00846588 -0.05108167 -Pt 1.96026641 9.72377020 14.58565536 0.01904257 -0.00728444 -0.15818013 -Pt 1.96026641 7.77901623 12.64090131 0.00538825 0.00776943 0.58968234 -Pt 1.85676600 9.74685895 18.56290018 0.11020111 -0.05588098 -0.01231143 -Pt 1.95891442 7.77134628 16.53063936 -0.02486043 0.00746726 -0.05502660 -Pt 5.88079913 1.94475409 14.58565536 -0.04857788 0.02260741 -0.21331224 -Pt 5.88079913 0.00000000 12.64090131 -0.00127758 0.00491353 0.55027743 -Pt 5.87900713 1.95143513 18.45828953 0.00706750 -0.00754472 -0.07809617 -Pt 5.88501401 0.00797952 16.50873147 0.01764970 0.01940321 -0.07436160 -Pt 5.88079913 5.83426215 14.58565536 -0.00041288 0.05406906 -0.19709348 -Pt 5.88079913 3.88950806 12.64090131 0.00350233 0.01999930 0.56819799 -Pt 5.89346484 5.83947342 18.45100370 0.00930806 -0.02087727 -0.05974952 -Pt 5.87644628 3.89660077 16.50894399 0.03668772 -0.00288796 -0.07282644 -Pt 5.88079913 9.72377020 14.58565536 -0.03172475 -0.01006823 -0.21669496 -Pt 5.88079913 7.77901623 12.64090131 0.01207670 -0.01404652 0.55403742 -Pt 5.90736540 9.73119232 18.43207020 -0.03115919 0.00763341 -0.04887043 -Pt 5.86980968 7.78782340 16.51716361 0.03231007 0.01464517 -0.09782490 -Pt 9.80133184 1.94475409 14.58565536 0.05183154 0.01499908 -0.20416539 -Pt 9.80133184 0.00000000 12.64090131 0.00896523 -0.01113222 0.55914206 -Pt 9.79888542 1.94022798 18.46469383 -0.01013820 -0.00993512 -0.08711287 -Pt 9.80444795 0.00493427 16.51112709 0.00132630 0.00783296 -0.09517065 -Pt 9.80133184 5.83426215 14.58565536 0.02171338 -0.01918660 -0.26983603 -Pt 9.80133184 3.88950806 12.64090131 -0.00560633 0.00406412 0.57017990 -Pt 9.77470240 5.83589784 18.45037609 0.00736467 -0.00842850 -0.06372744 -Pt 9.79219178 3.88826839 16.51627431 0.00584840 -0.02610962 -0.08316130 -Pt 9.80133184 9.72377020 14.58565536 0.00101809 0.05621339 -0.24439703 -Pt 9.80133184 7.77901623 12.64090131 0.01213523 0.01760165 0.56375287 -Pt 9.78942780 9.73041753 18.44746985 -0.01184565 0.00866355 -0.06707721 -Pt 9.79100421 7.78258563 16.49979027 -0.00135633 -0.00609200 -0.11010011 -C 2.43580689 7.73126746 21.04067460 0.01980447 0.02791335 -0.03146563 -C 1.70223000 6.44596318 20.54557040 -0.14199237 -0.10884783 0.22022189 -O 3.03715412 8.55480367 20.05443505 -0.13008825 -0.11327131 -0.01301412 -O 1.05817688 5.79282056 21.34929151 0.23627726 0.21757879 -0.31795744 -30 -Lattice="9.04268587 0.0 0.69654497 2.14615394 9.40997363 1.39308994 0.0 0.0 29.25488883" Properties=species:S:1:pos:R:3:forces:R:3 energy=-128.88756552 stress="0.0027150460339559587 -0.0002609827122500476 -6.753421476464476e-05 -0.0002609827122500476 0.004745061150751252 0.0003268701922129558 -6.753421476464476e-05 0.0003268701922129558 0.004631612341400108" free_energy=-128.88756552 dataset=OC2020-S2EF pbc="T T T" -Ga 8.18528849 1.35063281 16.75809741 -0.14318737 -0.06257790 0.06624579 -Ga 8.94286730 4.95878754 15.88217489 -0.03127580 0.06190234 -0.09998381 -Ga 10.49030774 7.08369603 18.45297340 0.04797089 0.05842742 -0.02138142 -Ga 9.49423815 3.39630301 18.67043566 -0.13248893 -0.08473509 -0.10175702 -Ga 2.66007146 7.50732081 19.91106213 0.06952539 -0.16497034 0.53645777 -Ga 1.58034791 0.88942967 16.00097631 0.06260126 0.04400743 -0.05368933 -Ga 8.36096213 2.63034527 13.23435452 -1.27303909 -1.33439779 -0.37618715 -Ga 9.16576986 6.15908539 12.53780945 0.45511531 -0.27264752 -0.41482942 -Ga 9.70230834 8.51157879 15.32398953 0.18959957 0.78150550 -0.50544871 -Ga 2.29133920 4.42713495 15.32398943 0.21280581 -0.05234564 -0.86422335 -Ga 3.09614692 7.95587506 14.62744436 0.37382417 -0.49916394 -1.76591304 -Ga 1.75480071 2.07464154 12.53780934 0.98952077 0.75800244 0.82624753 -H 6.32629316 4.57015093 19.11181471 0.09700919 -0.04867745 -0.05658587 -H 3.61543095 7.07133735 22.06117133 -0.30068238 0.05284248 -0.13366993 -C 5.25054204 6.15140544 19.13108923 0.04662524 -0.41966694 -0.01648092 -C 5.02142104 7.35528415 19.18389615 -0.11436358 0.15935406 -0.01797880 -S 7.78389128 2.01753222 19.00171996 0.31805279 0.19692542 -0.25856877 -S 8.72671574 5.52595705 18.50687900 0.08338930 -0.18609595 -0.10839256 -S 9.06132820 8.82294579 17.71697763 0.20434737 0.05488564 -0.02112740 -S 2.53115609 2.85879017 17.20986669 -0.27254851 -0.06532003 -0.20039473 -S 3.25275525 6.32072389 16.40755719 -0.20619692 -0.00490590 0.01483028 -S 4.60172614 8.98476035 19.39685480 -0.02868757 -0.20434091 -0.03192486 -S 7.38474385 3.26547069 15.32398948 0.32316226 -0.35633922 0.37830636 -S 8.18955158 6.79421080 14.62744441 -0.15438328 0.02870418 0.77177326 -S 6.84820537 0.91297728 12.53780940 0.84930183 0.39964835 0.71678335 -S 3.26755747 3.79200953 13.23435447 -0.84286620 -0.10347782 0.46592720 -S 4.07236520 7.32074964 12.53780940 -0.91023462 0.47238564 1.53292730 -S 2.46274975 0.26326942 13.93089954 0.01158092 0.02370459 0.34820756 -O 5.38385792 4.85349615 19.04346169 -0.13167699 0.56264819 0.06473288 -O 2.71062173 7.01641623 21.68608877 0.20719918 0.20471877 -0.67390218 -57 -Lattice="8.2694906 0.0 0.0 -0.0 9.06485943 3.50413087 0.0 0.0 38.87428141" Properties=species:S:1:pos:R:3:forces:R:3 energy=-322.32972614 stress="0.011500146551133596 -0.0 -0.0 -0.0 0.01371988862814893 0.003621193752723121 -0.0 0.003621193752723121 0.007644464849252655" free_energy=-322.32972614 dataset=OC2020-S2EF pbc="T T T" -Al 1.03368632 4.13618830 20.44253475 0.13134361 0.24052467 -0.19282283 -Al 1.01774200 8.91673419 27.10239709 0.07422881 0.09507850 -0.11646420 -Al 3.10105897 4.92867113 17.88647347 -0.00000000 -0.12832760 -0.14818999 -Al 3.10105897 0.39624141 20.99369322 0.00000000 0.31664936 0.00701179 -Al 0.96774317 3.17675035 23.95273823 -0.03930421 -0.03627222 -0.19288800 -Al 1.03368632 7.72992544 20.82535090 0.07909012 0.23901133 -0.56042133 -Al 3.10105633 5.93771453 24.43756308 -0.00000000 -0.08156729 -0.09807233 -Al 3.10105897 1.33493399 17.50365694 0.00000000 0.18570489 -0.75771742 -Al 5.16843162 4.13618830 20.44253475 -0.13134361 0.24052467 -0.19282283 -Al 5.18437553 8.91673355 27.10239762 -0.07422881 0.09507850 -0.11646420 -Al 7.23580427 4.92867113 17.88647347 -0.00000000 -0.10432716 -0.15291985 -Al 7.23580427 0.39624141 20.99369322 -0.00000000 -0.00075869 0.32505358 -Al 5.23437552 3.17674690 23.95273767 0.03930421 -0.03627222 -0.19288800 -Al 5.16843162 7.72992544 20.82535090 -0.07909012 0.23901133 -0.56042133 -Al 7.23580279 6.16275946 24.07900750 0.00000000 -0.44879581 0.17681545 -Al 7.23580427 1.33493399 17.50365694 -0.00000000 0.29167137 -0.80618909 -H 2.18482712 5.12763246 27.85443603 0.58516701 -0.26112604 -0.00663342 -H 4.01727991 5.12764207 27.85445335 -0.58516701 -0.26112604 -0.00663342 -H 3.10105095 3.46013607 25.84060784 -0.00000000 0.65968768 0.21390660 -H 3.10105798 2.31447635 27.60073699 0.00000000 0.01752723 0.05400757 -H 3.99569291 3.05315498 28.96166721 -0.12424990 -0.09416092 -0.10882813 -H 2.20642612 3.05315670 28.96166788 0.12424990 -0.09416092 -0.10882813 -Pt 0.55170196 5.11483161 25.46597917 0.23955548 0.25300604 -0.36991265 -Pt 1.03368632 0.75273994 18.93299192 0.02490873 -0.02780371 0.20173936 -Pt 3.10105955 3.90037505 22.64823450 0.00000000 -0.12965043 -0.00420645 -Pt 3.10105897 8.31211949 19.39601630 -0.00000000 0.08039812 -0.06959340 -Pt 1.03368632 7.91799290 24.52549576 -0.02149778 -0.33408418 -0.07882282 -Pt 1.03368632 3.38556319 17.91414515 0.02055065 0.46114075 -0.70878620 -Pt 3.10105906 1.39626682 23.72703395 0.00000000 0.09155132 -0.23486469 -Pt 3.10105897 5.67929624 20.41486269 0.00000000 -0.16513168 0.14403277 -Pt 1.03368632 1.84843706 21.67268667 0.13355033 0.10260643 -0.00248572 -Pt 1.03368632 6.38086678 18.56546692 -0.00878999 -0.54157170 0.43283992 -Pt 3.10105856 7.75837143 26.37467728 -0.00000000 -0.11804626 0.12572862 -Pt 3.10105897 2.68399265 19.76354130 0.00000000 0.06946486 0.28313994 -Pt 1.03368632 5.75764636 22.51567457 0.21254961 0.33360585 0.03977879 -Pt 1.03368632 1.22521664 15.90432396 -0.02390226 0.21592657 0.62725482 -Pt 3.10105897 3.30721307 15.81333326 0.00000000 -0.83800496 1.67698575 -Pt 3.10105897 7.83964279 22.42468388 0.00000000 -0.37096817 0.36805843 -Pt 5.65041971 5.11482291 25.46598281 -0.23955548 0.25300604 -0.36991265 -Pt 5.16843162 0.75273994 18.93299192 -0.02490873 -0.02780371 0.20173936 -Pt 7.23580427 3.82995559 22.43386872 -0.00000000 -0.17057249 0.16384302 -Pt 7.23580427 8.31211949 19.39601630 0.00000000 0.08490499 -0.02518777 -Pt 5.16843162 7.91799290 24.52549576 0.02149778 -0.33408418 -0.07882282 -Pt 5.16843162 3.38556319 17.91414515 -0.02055065 0.46114075 -0.70878620 -Pt 7.23580411 1.35901234 23.61293269 0.00000000 -0.14863603 -0.28479975 -Pt 7.23580427 5.67929624 20.41486269 0.00000000 0.19603698 -0.06307346 -Pt 5.16843162 1.84843706 21.67268667 -0.13355033 0.10260643 -0.00248572 -Pt 5.16843162 6.38086678 18.56546692 0.00878999 -0.54157170 0.43283992 -Pt 7.23580427 7.61847535 26.49671558 -0.00000000 0.03513925 -0.19778675 -Pt 7.23580427 2.68399265 19.76354130 -0.00000000 -0.07994491 -0.05545945 -Pt 5.16843162 5.75764636 22.51567457 -0.21254961 0.33360585 0.03977879 -Pt 5.16843162 1.22521664 15.90432396 0.02390226 0.21592657 0.62725482 -Pt 7.23580427 3.30721307 15.81333326 -0.00000000 -0.84721966 1.63821222 -Pt 7.23580427 7.83964279 22.42468388 0.00000000 0.70447598 -0.69250382 -C 3.10105964 4.53521507 27.60342943 -0.00000000 -0.16837250 0.91421434 -C 3.10105947 3.14164296 28.32597965 0.00000000 0.89908756 -0.16583882 -O 3.10108453 4.41839442 26.15097924 -0.00000000 -1.12373864 -0.26170222 -56 -Lattice="8.9896205 0.0 0.41078173 2.08310655 13.22492784 0.65800358 0.0 0.0 35.48201482" Properties=species:S:1:pos:R:3:forces:R:3 energy=-332.86175192 stress="0.003097883894674292 0.0024305524306399867 -0.0011119491489711296 0.0024305524306399867 0.005924396946486763 -0.0015332466521533706 -0.0011119491489711296 -0.0015332466521533706 0.0032321217541011822" free_energy=-332.86175192 dataset=OC2020-S2EF pbc="T T T" -K 0.51903408 0.61991849 14.46466783 0.04628579 -0.03526179 0.27115809 -K 2.94119312 3.51287146 16.91609054 -0.01053857 -0.00047703 0.01151065 -K 1.48000628 2.82986331 22.32850310 -0.18304719 0.00514084 -0.03851711 -K 5.36335216 6.40582442 19.36751326 -0.08269206 0.01417851 -0.12377130 -K 1.56058736 7.23238241 14.79366962 0.05154847 -0.03811138 0.27589894 -K 3.98274640 10.12533538 17.24509233 0.00931424 -0.00487050 0.01797219 -K 3.61907366 9.32253663 22.02310222 0.11244724 -0.02163669 -0.09840594 -K 6.40490544 13.01828834 19.69651505 -0.07500492 -0.00021808 -0.08263965 -K 5.01384433 0.61991849 14.67005870 0.05608377 -0.03877202 0.27235124 -K 7.43600337 3.51287146 17.12148141 0.00287729 -0.00199805 0.00673376 -K 6.34450416 2.42703942 22.36784063 0.19168905 0.04405295 0.03361569 -K 9.85816241 6.40582442 19.57290412 -0.01429714 0.03896775 -0.06713933 -K 6.05539761 7.23238241 14.99906049 0.05457389 -0.03618631 0.28211493 -K 8.47755665 10.12533538 17.45048320 0.00240339 -0.01385450 0.02875285 -K 7.80900354 9.00474201 22.80683963 -0.02855988 0.05167626 -0.02625913 -K 10.89971569 13.01828834 19.90190591 -0.02327870 0.04277953 -0.01016875 -H 8.16413055 2.90187225 24.83526884 0.06609910 -0.14385188 -0.51969077 -H 7.01225401 8.33332737 25.82374297 0.00083377 -0.00843151 0.00794606 -H 5.76889948 9.61542884 25.70165662 0.18944355 -0.10263527 -0.11513043 -H 7.48261085 10.06949127 25.84748406 -0.03095849 -0.12014252 -0.11277325 -C 6.79542773 9.32662723 25.39249806 -0.23898753 0.18849471 -0.01289286 -N 3.10365853 6.39114740 17.30115941 0.24280723 0.28449336 -0.14878073 -N 4.48426429 2.67163644 19.42358034 1.45011165 1.60186702 -0.85157904 -N 0.68149949 3.49819443 14.84973670 1.44775096 1.57471291 -0.87563409 -N 2.51470630 5.44684510 21.55996228 0.50761638 0.96115211 -0.35678934 -N 2.77872772 0.63459552 16.53102168 -0.16229006 -0.22149680 -0.03918289 -N 0.70607651 3.52754848 18.77705352 -1.45456969 -1.65430598 0.92922453 -N 1.39812195 4.35410647 14.40860075 -1.46043597 -1.53742911 0.95795706 -N 3.03948828 6.43988350 21.22580816 -0.49607954 -0.92101276 0.34862815 -N 4.14521180 13.00361132 17.63016120 0.12848435 0.22790235 -0.13977986 -N 5.52581757 9.28410036 19.75258213 1.08914811 1.17799883 -0.57030499 -N 1.72305276 10.11065835 15.17873849 1.45719863 1.56742548 -0.88941510 -N 4.20445336 12.19159334 21.64038350 -0.15747888 0.98842292 0.31892183 -N 3.82028099 7.24705944 16.86002347 -0.22344389 -0.27053862 -0.04405128 -N 1.74762979 10.14001240 19.10605531 -1.12583749 -1.34074164 0.69260313 -N 2.43967523 10.96657039 14.73760254 -1.46658711 -1.52139044 0.97615571 -N 1.99136086 0.07763218 21.31373313 0.11844360 -0.98287997 -0.35990190 -N 7.59846878 6.39114740 17.50655028 0.19152318 0.26745017 -0.13418822 -N 8.97907454 2.67163644 19.62897120 1.40986947 1.58541782 -0.86520372 -N 5.17630974 3.49819443 15.05512757 1.45267312 1.58079187 -0.88311729 -N 6.85351400 5.25618806 21.71161739 1.11400389 1.01188266 -0.39531834 -N 7.27353797 0.63459552 16.73641254 -0.16218455 -0.22889839 -0.05201577 -N 5.20088676 3.52754848 18.98244439 -1.40778596 -1.65398519 0.90023453 -N 5.89293220 4.35410647 14.61399162 -1.46327769 -1.53809778 0.95647571 -N 7.65886218 6.05696088 21.46231355 -1.07081716 -1.02556958 0.32158441 -N 8.64002205 13.00361132 17.83555207 0.18208105 0.24891215 -0.12386869 -N 10.02062782 9.28410036 19.95797299 1.21245788 1.32860406 -0.55993386 -N 6.21786301 10.11065835 15.38412936 1.47760064 1.59131373 -0.91457635 -N 8.10192701 11.77595753 21.92174464 0.38497469 0.95017459 -0.11958846 -N 8.31509124 7.24705944 17.06541433 -0.20914638 -0.25246176 -0.05772712 -N 6.24244004 10.14001240 19.31144618 -1.16375890 -1.27440017 0.65844312 -N 6.93448548 10.96657039 14.94299341 -1.49072089 -1.54993460 0.98943255 -N 8.50487992 12.86075380 21.78969850 -0.36031457 -0.95416424 0.10768061 -N 4.52862905 7.21034810 23.95748402 0.18114089 -1.37743276 0.84166995 -N 4.65852223 6.25774768 24.55788374 -0.20206690 1.42852269 -0.89687397 -O 8.28492708 2.68787070 23.88488529 -0.06732518 0.10885204 0.27815386 -42 -Lattice="32.31402 0.0 0.0 0.0 34.7531 0.0 0.0 0.0 35.92869" Properties=species:S:1:pos:R:3:forces:R:3 energy=-248.6945282 stress="7.814837538790281e-06 0.00013549272731966705 2.522092101170673e-05 0.00013549272731966705 4.066523575126681e-05 -0.00011218628936817901 2.522092101170673e-05 -0.00011218628936817901 -1.756821915547952e-05" free_energy=-248.6945282 dataset=MD22 pbc="T T T" -H 14.93210991 22.25310013 15.85207001 -0.70295329 -0.34240031 -0.40997347 -H 14.33406012 20.48093009 15.59194989 0.37625930 1.09539928 0.08470423 -H 14.40739001 21.52563017 14.14864016 0.63741707 0.36012976 1.20865565 -H 15.57878196 19.37139983 13.92872999 0.98876581 1.06015368 0.29405016 -H 17.55923004 18.37072116 13.29419016 -0.18480233 -0.00242889 -0.89716531 -H 18.94533993 20.94307994 14.15492983 0.08308663 0.38630695 0.60183978 -H 19.81401996 19.75219998 13.28190003 -0.58639378 -0.20876911 -0.21045579 -H 18.55125010 20.83530988 12.50000012 -0.13435695 -1.18936367 0.46510194 -H 16.32996594 18.58387791 16.19243003 1.73565654 0.05275340 -0.84900052 -H 17.59960997 16.18762004 16.94227904 0.66739203 2.29882679 0.42307890 -H 19.47867992 18.17116399 17.81901992 0.21809686 0.48129424 0.04402133 -H 18.10157014 18.57112699 18.93109012 -0.47870663 1.57681135 0.81399105 -H 18.89599998 16.99833896 19.00840004 -0.47102567 0.73551905 -0.71284458 -H 16.45878869 15.48822989 18.34960008 0.34802483 -1.26570837 0.00043889 -H 14.66578002 16.76238592 20.16726017 -0.15246178 -1.03854688 -0.72244481 -H 12.50000004 15.94027006 19.28398998 0.16952520 -0.23332289 -0.57483472 -H 13.51800994 16.91387086 18.10250698 -0.65945354 -0.48482602 0.26265257 -H 13.37231992 15.16809997 17.79462182 -0.24331773 -0.19861073 0.41852016 -H 14.89314987 15.58561016 21.89615017 -0.80278023 -0.90382893 0.33473472 -H 16.09248084 13.43462994 22.41503016 0.07590965 -0.27062727 0.54341440 -H 14.56698992 13.84363013 23.42868988 0.73194699 0.11382589 0.03557354 -H 14.51229004 12.49999987 22.30749990 0.78161750 2.13756713 -0.59004669 -C 14.89731999 21.37720002 15.17184003 -0.52296647 -0.60518987 -0.14398186 -C 16.37543565 20.95027001 15.03692995 -4.86470916 -0.14018540 -1.32052826 -C 17.76757986 19.23441006 13.92241983 -1.26578065 0.41515142 0.03639659 -C 18.79926990 20.18794998 13.39663004 1.07653751 1.15672881 -0.88431293 -C 18.28384997 18.46382715 15.14196999 -2.10084951 0.78572547 0.80592860 -C 17.54582005 17.34699284 17.25256172 -0.89077665 -1.58308589 1.02126622 -C 18.57256992 17.85656607 18.32884012 1.15475185 -3.00221187 -1.19456956 -C 16.22234313 17.39294686 18.10957703 -0.90449774 -1.05970769 -1.32228191 -C 14.71985010 15.86590016 19.43885017 -1.29860273 1.96377448 0.78483662 -C 13.37171985 15.91994992 18.59776996 1.15113020 0.85698448 0.59539188 -C 14.96280015 14.59065010 20.25892001 0.20859521 -1.34456026 -1.65350026 -C 15.00509985 13.57025009 22.45166988 -0.93956836 -2.29910610 0.79851517 -N 16.42419718 19.95989006 14.12751984 2.16445076 -3.06548859 -1.10842766 -N 17.31819007 18.20396293 16.08708999 -1.30095828 -0.42825380 1.50171863 -N 15.78188010 16.19450984 18.53594998 1.81718791 -1.46905852 0.10755482 -N 14.66106993 14.62488990 21.55292016 -0.45111094 2.94152312 1.24231184 -O 17.24505311 21.50075007 15.62700982 3.02539148 1.16680104 1.51471495 -O 19.40969014 18.02477907 15.22309015 1.43899030 -0.55835082 -0.05575924 -O 15.49119610 18.35789205 18.24590808 -0.26926057 2.29611676 0.04785993 -O 15.32953003 13.51054009 19.78985012 0.37459937 -0.18776121 -1.33714502 -42 -Lattice="34.83626 0.0 0.0 0.0 31.86347 0.0 0.0 0.0 32.2357" Properties=species:S:1:pos:R:3:forces:R:3 energy=-249.14730042 stress="-4.6257134848837264e-05 0.00010833952246371465 -4.2076291168409995e-05 0.00010833952246371465 4.079100216015335e-05 0.00010841145585639044 -4.2076291168409995e-05 0.00010841145585639044 5.471270074845421e-05" free_energy=-249.14730042 dataset=MD22 pbc="T T T" -H 18.14577203 16.62628695 18.74716003 -0.24129199 -0.35502401 -0.51222093 -H 17.70583083 14.93292897 18.83229000 0.89849350 -2.26770285 0.21628742 -H 16.86506187 16.18695502 19.73570000 -0.49600495 -0.31277302 0.12871923 -H 16.25880017 14.12824985 17.10349005 1.01851647 -0.78746500 0.33028856 -H 14.62812006 13.90495002 15.84733993 0.04855335 -0.23336603 -0.25941712 -H 13.26190012 14.94248387 17.63821004 -0.05140551 -0.38518385 -0.40383382 -H 13.33266999 16.48738995 16.86209011 -0.03978766 -1.45019044 -0.77501007 -H 12.50000011 15.04128994 15.96209902 1.25543450 0.46276952 0.74202374 -H 15.48367004 17.37297997 15.57817700 -0.01237359 0.45282488 0.27869922 -H 15.78244009 17.02762998 12.57898004 0.11832074 0.58324632 1.14854090 -H 15.34034984 19.34072991 13.60221014 -1.17719138 0.65855750 -0.44205528 -H 16.84425905 19.36346991 14.26441007 1.36527500 0.67699312 1.32999649 -H 16.75204399 19.26382997 12.54069015 0.77702516 0.57986307 -1.87756921 -H 17.43391187 15.75364688 15.25182116 -0.88474077 -0.93114776 1.07942071 -H 19.67937010 15.24525693 13.73077997 -0.50252527 0.13193586 -0.61929511 -H 20.10962996 17.52361994 13.95936010 -0.03666206 0.62420883 -0.38964899 -H 20.32920987 17.44831987 15.78792696 -0.05062190 -1.12347229 -2.01166204 -H 21.52541005 16.71539697 14.60991714 -1.26570295 -0.46303021 -0.09409045 -H 21.54666017 15.29498402 15.84366506 -1.04441151 -2.18575205 0.57504515 -H 20.58339996 12.50000009 16.66986992 0.56873309 0.49394929 0.10804686 -H 22.33625989 12.98956000 16.48820015 -0.76721331 0.16136707 0.51340823 -H 21.35914007 13.40742010 17.97593992 -0.00461417 0.56714057 -0.15825847 -C 17.31361913 15.88696428 18.78477006 0.32799073 2.13082997 0.01026692 -C 16.32791810 16.11406096 17.68124986 -1.17439998 0.56395811 0.87443257 -C 14.71111989 14.96818399 16.08708489 0.24986481 -1.22064651 -0.12475186 -C 13.39277995 15.35160190 16.61666006 -2.50493334 2.43160305 1.05882411 -C 15.17169984 15.55126605 14.79112207 0.43008907 0.49593548 -3.61851031 -C 16.21595993 17.45073990 13.55363997 0.12092343 -2.04454118 -1.65674052 -C 16.32750494 18.97437010 13.44040014 -1.46044952 -1.98457505 1.66131223 -C 17.63483697 16.78772195 13.49983987 -0.11718293 -0.03908473 1.23985220 -C 19.47147984 15.74830210 14.69290699 -2.36487914 -1.58675883 -1.43216191 -C 20.39703990 16.84645015 14.74582285 2.88784887 3.50344854 2.84970866 -C 19.59883006 14.60961990 15.58954911 1.34940257 -0.94687927 4.73605893 -C 21.32686985 13.31717988 16.87648013 0.16581001 -0.92690521 -1.11789710 -N 15.75580986 14.98098991 17.08793987 0.68061456 2.18697836 0.66445382 -N 15.40840003 16.91088987 14.67253015 0.29623197 0.13993323 0.40455163 -N 18.08959787 16.27592006 14.74226210 1.69117071 1.07334995 -2.64967278 -N 20.89831000 14.46051989 16.07393402 0.75013860 1.57415616 -0.75043311 -O 15.91766992 17.29701013 17.55442011 -0.12406017 -1.15251609 -0.99400992 -O 15.35264007 14.82787989 13.76907985 -0.30975056 0.31824805 1.45814818 -O 18.35046990 16.80597685 12.50000000 -0.25821658 0.32223222 0.05165450 -O 18.69476989 13.95087994 16.16393512 -0.11201790 0.26348525 -1.57250124 -42 -Lattice="34.07971 0.0 0.0 0.0 31.52693 0.0 0.0 0.0 33.37605" Properties=species:S:1:pos:R:3:forces:R:3 energy=-248.73599094 stress="5.442547273999019e-05 -0.00015114970275816424 2.2480361735659152e-05 -0.00015114970275816424 0.00023507961301540923 -0.00015194337930012067 2.2480361735659152e-05 -0.00015194337930012067 0.00023309920713580296" free_energy=-248.73599094 dataset=MD22 pbc="T T T" -H 19.75437002 13.17020003 17.43874415 -0.41847013 0.31874985 -0.55628013 -H 20.17601986 14.63575996 18.45973988 0.36456153 -1.21981352 -2.59945248 -H 21.37788003 13.74256010 17.34434300 -0.78194438 0.84067608 -0.54502849 -H 20.26875007 16.51194112 17.55730990 0.25240786 0.36273245 1.12238963 -H 19.95091997 18.36874992 16.71190590 -0.17703985 1.59060071 1.22328087 -H 20.59694995 16.94242495 14.24672014 0.45603122 0.02122066 -0.30386817 -H 20.39483001 18.72463001 14.18560993 -0.05422922 -0.00010269 0.03577358 -H 21.57970996 18.06171010 15.33539015 0.47994784 -0.26208063 -0.59147421 -H 18.22125984 15.91549731 14.95636004 -1.12739696 1.05150889 0.11088463 -H 15.71270998 17.78532990 15.05484009 0.44132589 1.04940105 -0.04706845 -H 16.00731510 17.58167003 12.49999991 1.12117672 -0.07959102 0.49252368 -H 16.11499608 15.78382099 12.83469995 0.68423264 -0.69859598 -0.66726861 -H 14.72629016 16.76226305 13.13933985 0.96443072 -0.32991527 0.38512040 -H 16.72930603 15.13849185 16.68985801 1.63894731 0.30383812 0.05210094 -H 14.16967989 13.93749993 16.87013307 -0.60213121 -0.53376243 0.19931367 -H 16.11781788 12.53185001 16.88064586 0.57805564 -0.43811128 0.30489153 -H 16.82228877 13.53043998 18.26509009 1.79263091 0.25517934 0.73475004 -H 15.40652015 12.49999992 18.59855988 0.87636692 -0.26990523 -0.40964823 -H 12.86703988 15.70619791 18.08936986 -0.21429351 0.33590872 -0.12869460 -H 13.99222990 16.34215094 20.87605009 0.58550607 0.85741313 -0.73481170 -H 12.69357007 17.45065987 19.88648992 0.86578156 -1.73174724 1.09761631 -H 12.50000004 15.66099397 20.67919013 -0.09529430 1.25494743 -0.79404321 -C 20.30526989 14.11731000 17.33322510 0.98898777 -0.16910953 4.50458980 -C 19.86298001 15.07353313 16.31229111 -0.99889194 0.62046776 -3.28680135 -C 19.65833987 17.72867001 15.93820400 -0.99413775 -2.58103561 0.26149453 -C 20.62901998 17.86637996 14.82871000 0.53235545 0.04026878 -0.48707459 -C 18.20687002 17.91118004 15.54306394 -1.69126100 1.59127461 0.92500503 -C 16.13690593 16.88039603 14.64500989 0.95124351 -1.24446292 3.62603726 -C 15.87500983 16.75183804 13.21692014 -3.07154933 0.31010571 -1.46567434 -C 15.20426014 15.92710711 15.55211987 -0.36514898 -1.12531016 0.44195798 -C 15.03431996 14.19620992 17.47387812 0.24045674 2.22308882 -0.35213108 -C 15.99846801 13.05666998 17.83308986 -3.52919215 -0.11360997 -0.64182829 -C 14.64586988 14.99531986 18.79008000 0.78930178 -0.77874711 1.35555689 -C 13.18372014 16.41609610 20.13769009 -2.10447460 -0.42110978 -0.38257659 -N 19.80550015 16.38820485 16.68886908 0.49841658 -0.00950919 -0.46652185 -N 17.57322495 16.76205308 15.19210009 -0.56567930 -0.39928671 -1.80039957 -N 15.75955016 15.11624897 16.54066974 -1.09598395 0.57757933 -0.68640304 -N 13.53903008 15.81867086 18.83567002 1.76833107 -0.86282972 0.54029272 -O 19.48148015 14.71772997 15.13658003 0.47259001 0.29668961 1.80525045 -O 17.61638384 19.02693008 15.67730509 1.26081708 -1.45944385 -0.43176860 -O 13.96935015 15.93891394 15.41175989 0.38298095 0.21986356 -0.27838726 -O 15.38008997 14.80646000 19.81217013 -1.09976521 0.60656526 -1.56162509 -42 -Lattice="32.21444 0.0 0.0 0.0 33.37274 0.0 0.0 0.0 33.52748" Properties=species:S:1:pos:R:3:forces:R:3 energy=-249.03260467 stress="-0.00013082093901441608 -6.4359071691180185e-06 1.8072682889069906e-05 -6.4359071691180185e-06 2.633770799809189e-05 2.412745854492499e-05 1.8072682889069906e-05 2.412745854492499e-05 -0.00014981018127711282" free_energy=-249.03260467 dataset=MD22 pbc="T T T" -H 19.71443997 14.13314014 16.07471005 -0.08015777 -0.16989590 0.47212768 -H 19.15835012 15.82530592 15.98174003 0.11518423 -0.11529702 0.09759490 -H 18.15725000 14.54139988 15.28351986 0.76051071 0.12674246 0.82841931 -H 17.36044000 13.10454991 16.82470101 -0.94854885 -0.19045176 1.65928003 -H 16.17132094 12.50000005 18.82304007 -0.38375099 -0.27884324 0.02172734 -H 17.61104998 14.56915999 20.50758002 0.71930660 -0.57892134 -0.78839544 -H 17.05836004 13.05840008 21.02747992 0.17146372 -0.59492079 -0.79489546 -H 18.34062007 13.04387993 19.63949992 0.83291796 -0.00338282 1.09006809 -H 16.08772285 16.14216206 18.43250997 -0.38070282 -1.10400320 1.36489348 -H 13.31762990 15.88791885 17.84555712 0.37347679 -0.73204860 -0.03610134 -H 13.12740009 16.99214506 20.27348009 0.22670379 0.65877457 -1.64798436 -H 13.87686001 18.45203991 19.30590987 -0.02291397 -1.13606939 0.50879576 -H 12.50000003 17.70473015 18.58854015 -0.01176362 -0.31598511 1.14500709 -H 16.57751893 17.57311007 17.67605894 0.14664832 -0.57805702 0.64620494 -H 15.38138808 19.89344993 16.45522616 -0.11187587 -0.02101019 0.57897990 -H 17.52140009 20.87273995 16.60253116 -0.13209300 -0.03936932 -0.15636225 -H 17.68930014 19.73632006 17.90651712 -0.45655466 0.04706797 1.12703496 -H 18.36630013 19.32849984 16.43841616 -0.23281237 0.00834716 -0.47209669 -H 14.26110999 18.39406011 14.97345002 0.17030131 0.26468884 -0.92945031 -H 14.05922016 18.86587991 12.51349992 -0.35661522 -0.32994846 -0.33766777 -H 15.75770492 19.12237011 12.50000008 0.84738605 0.28331350 -0.64068914 -H 15.19490287 17.42816592 12.53143008 -0.14670394 0.29413423 0.13569942 -C 18.84214993 14.79109005 16.17150791 -1.04767232 0.19527963 -2.19243074 -C 18.02070007 14.79447004 17.42845314 1.37148092 0.18965607 -0.10160746 -C 16.55851789 13.51196999 18.89787005 -1.66345167 -0.08402671 0.85891034 -C 17.48640007 13.52590010 20.11207008 -0.88558459 1.37633335 0.74600348 -C 15.21410815 14.35976006 18.94925996 -1.14006045 -0.97010038 -1.22265249 -C 14.12341999 16.48136660 18.28697992 -1.01784838 1.09230456 -0.30591155 -C 13.38164998 17.42902994 19.23137996 -0.86754907 1.17908538 0.74732926 -C 14.50332005 17.50376085 17.15943400 3.31084096 -3.06195195 3.04256957 -C 16.21519700 19.17290010 16.41758989 -2.13607936 -0.24043119 -0.76896608 -C 17.46763999 19.80845991 16.85905293 1.80935858 0.11881288 0.13548096 -C 16.24913298 18.85516993 14.91820008 -2.07405814 -0.48566429 -0.20575901 -C 15.00425105 18.46656006 12.88287015 -0.71033552 -0.22578364 -0.31534600 -N 17.28801002 13.69889004 17.68861599 1.03530329 0.12049474 -2.58927785 -N 15.20252996 15.73773184 18.83779987 2.52827978 0.00099551 -0.74378644 -N 15.80154008 17.95837999 17.17254325 -0.71009678 1.58928488 -1.03430041 -N 15.01224088 18.66587007 14.28925004 1.20048204 0.11351242 2.42143006 -O 18.09999012 15.76784707 18.17880987 -0.48608320 1.08243174 0.85037781 -O 14.15601005 13.69645984 18.89196988 0.64207085 0.62070131 0.57302059 -O 13.61439995 17.76370012 16.40685406 -2.31063415 1.88550262 -2.35569750 -O 17.30237991 18.79742007 14.33294003 2.05223079 0.00869850 -1.41157666 -42 -Lattice="33.30994 0.0 0.0 0.0 33.20404 0.0 0.0 0.0 32.36891" Properties=species:S:1:pos:R:3:forces:R:3 energy=-248.42293837 stress="0.00012601668716098646 3.410616488256774e-06 -3.364728289012367e-05 3.410616488256774e-06 -0.00012544121377807088 -6.722398679505186e-05 -3.364728289012367e-05 -6.722398679505186e-05 0.00016723291085486797" free_energy=-248.42293837 dataset=MD22 pbc="T T T" -H 16.56185306 19.60147010 13.29396992 0.38790984 0.44978316 -0.21567871 -H 14.91203005 20.04859005 12.54505013 0.33650291 -0.00321877 0.13647711 -H 15.54611008 18.37994991 12.50000005 0.28084749 -0.36416908 -0.94254608 -H 15.90243717 20.14166994 15.23725006 -0.91572067 -1.73971761 1.54179651 -H 15.37816003 19.74418006 17.58273300 0.55610020 1.29984233 0.32891067 -H 13.01702990 19.40014006 18.17863007 -0.72058977 -0.34200030 2.60302860 -H 13.13463997 20.70404013 16.93595589 -0.20749468 0.97254812 0.46067716 -H 12.50000001 19.18923995 16.49029588 -0.30611340 -0.69481491 -0.14295346 -H 14.61961009 17.18071794 15.75424597 0.09327567 -1.87858101 0.51825602 -H 15.53157995 15.75057013 18.35160985 0.14938944 -0.49250499 -1.77620623 -H 13.69942000 14.40568000 17.27008785 -1.43267542 -0.42736083 1.69811134 -H 14.30553999 14.18448000 15.74928996 1.04476770 0.36419337 0.60598450 -H 15.29889003 13.44478995 17.05393507 -0.46346084 -0.70061381 0.40885194 -H 17.53959007 16.91937326 17.83935987 -0.96902612 1.66685880 2.57296324 -H 19.38422993 15.92466090 15.78197415 -0.49501467 -0.08001678 0.44349645 -H 19.09525987 18.27394004 17.58333895 1.18648841 0.58316679 -0.97177595 -H 20.80993999 17.68830113 17.26522410 -1.34332570 0.66658804 -0.82713564 -H 19.82148984 18.42873993 15.86722091 -0.28093269 -0.01067752 -0.44507957 -H 19.08099988 14.01629988 16.92031912 -0.35085348 -0.36426978 1.08871777 -H 19.84844991 12.49999987 19.04951009 0.25898008 -0.18154397 -0.32389879 -H 19.80513000 14.05907996 19.86890995 0.22949365 0.23991928 0.31167494 -H 18.29630997 13.32371009 19.29145992 0.04386441 -0.17697181 0.20457097 -C 15.55249992 19.30491984 13.04526988 -1.67591093 -0.99239640 2.05009298 -C 14.83437992 18.75660990 14.37793998 -0.55078768 -0.75598416 -0.98093562 -C 14.75081994 19.19573001 16.92339190 -1.99612111 0.26543195 -0.64558132 -C 13.15847989 19.66484001 17.19978484 3.22942915 0.07140513 -3.69034446 -C 14.89808984 17.86820991 17.56120994 0.75916508 -1.25339285 1.95796042 -C 15.50296005 15.58361989 17.19140712 -1.10878292 -1.37148308 -0.45153479 -C 14.63744989 14.27213999 16.83085404 1.87236859 1.88286138 -1.80334477 -C 16.95050212 15.46340001 16.58670086 0.35977858 0.38452172 -0.24073001 -C 19.15943014 16.39950292 16.76342895 3.19509654 0.98779429 -0.95880993 -C 19.77283002 17.83973313 16.77124216 0.40052070 -1.27619987 3.09523404 -C 19.80535984 15.55670004 17.92197989 0.54109832 0.43981440 -2.09811502 -C 19.36555005 13.47628996 19.07023008 -0.75385780 -0.24139512 -0.29512261 -N 15.37633997 19.24273000 15.55274012 -0.20107026 2.48381169 -1.14290387 -N 14.83732985 16.80607941 16.72901595 0.33587009 0.90908605 0.04127933 -N 17.80435013 16.47110909 17.03640698 -2.21875511 -2.84469962 -2.95771456 -N 19.44621007 14.27042003 17.85891004 -0.18049795 -0.84312770 -0.67958036 -O 13.95379002 17.83878516 14.31007986 1.53094299 1.75438862 0.34916388 -O 15.15336990 17.80235202 18.80973998 -0.36628060 0.15647144 -1.61805361 -O 17.34267603 14.61144013 15.74924303 -0.86588346 0.72154215 1.04170047 -O 20.58891988 16.04010803 18.71029006 0.61126541 0.73511129 1.74909703 -42 -Lattice="33.09682 0.0 0.0 0.0 31.85229 0.0 0.0 0.0 33.70784" Properties=species:S:1:pos:R:3:forces:R:3 energy=-249.46658798 stress="0.00012064924521460101 -6.391315331319058e-05 -1.5726730544488047e-06 -6.391315331319058e-05 7.834987626852282e-05 6.967756772300045e-05 -1.5726730544488047e-06 6.967756772300045e-05 1.8082425884815407e-05" free_energy=-249.46658798 dataset=MD22 pbc="T T T" -H 19.98772000 17.32328009 16.50165588 0.19234902 -1.08061240 1.54832139 -H 20.21865008 18.57610009 15.50048213 0.15069920 1.45779650 -0.73021470 -H 20.59681997 16.91742012 14.86264014 -0.22665220 0.35529467 0.38202437 -H 17.84840013 19.15113999 15.42452017 0.98175032 2.35014925 1.39541052 -H 15.77797991 19.35229007 15.04505011 0.02463906 -0.21912512 -1.07482106 -H 16.71053047 17.57129985 12.69613007 1.37171908 -1.08267034 -0.34302055 -H 15.00039991 17.69235002 12.73805015 0.42767986 0.58029150 0.45145487 -H 16.03523487 19.12477999 12.49999999 -0.09151448 0.36841075 0.15702763 -H 14.90661014 15.98598590 14.13725989 -0.03753993 0.02586830 0.55632571 -H 13.63503991 15.93899581 16.75525412 0.07978656 -0.06527106 0.72699011 -H 12.50000003 14.57551999 14.79423008 1.16056001 -0.21287659 1.10979524 -H 13.98253005 13.51347992 14.83837993 -0.67054589 0.62419127 0.74561759 -H 12.83337006 13.51509005 16.29514008 0.98281628 1.25490478 -1.04392719 -H 16.85784607 15.13467898 15.74733408 -0.24608499 0.24891868 -0.34633652 -H 17.20975794 13.15299991 17.80415008 -0.64591154 -1.76203387 0.23302858 -H 18.30798986 12.81861011 15.32755013 -0.29636011 -0.18624190 0.07306407 -H 19.42490990 14.13036991 15.74678903 -0.86239482 -1.31004637 1.17692326 -H 19.32992997 12.49999993 16.75947400 -0.06472370 0.81208439 -0.44317424 -H 16.58720411 14.69247013 19.35906004 0.25672698 0.07125537 -0.09669550 -H 18.33219985 14.93564708 21.20784001 -0.21481325 1.26364364 -0.05852889 -H 18.88328011 16.30031290 20.29504013 1.61320699 1.12121876 -0.63147617 -H 17.33267390 16.46268695 21.15031994 -0.04959419 -0.75507732 -1.36672892 -C 19.93079016 17.55758999 15.47566406 -1.91786962 -1.41932300 -1.23677497 -C 18.43466992 17.25195007 15.00068015 0.22220559 1.54410973 -1.73128518 -C 16.07757993 18.37178995 14.58725989 1.41994856 0.49200400 0.68690059 -C 15.95368993 18.19668994 13.06687991 -1.88506136 0.20641190 0.28993766 -C 15.33827012 17.48000992 15.58196207 -0.20201709 -3.16656666 -3.16043667 -C 14.24734995 15.31029085 16.11547291 -0.25709120 -0.96883578 -1.09872967 -C 13.33967992 14.19377985 15.49872292 -0.92722467 -0.78566179 -1.16235373 -C 15.29153013 14.48322989 16.91552108 -0.62228615 1.05022073 0.25693377 -C 17.65592392 13.86139006 17.15471798 1.17461915 0.36110293 0.38249040 -C 18.75833994 13.29188003 16.20741408 0.23987981 0.80910425 -0.17349278 -C 18.30387990 14.74236993 18.26294007 -0.22229768 0.14812485 -0.11054534 -C 18.00141997 15.79576689 20.52282996 -0.40001514 -2.79441072 1.68494747 -N 17.54972285 18.33597013 15.01988013 -0.79812639 -2.80862232 -1.10654542 -N 14.81295011 16.23524408 15.12861016 0.37663854 1.13211760 -0.05770984 -N 16.56982894 14.51515003 16.49782802 0.08420760 0.38872720 -0.69984686 -N 17.55583285 15.03271311 19.34644994 -2.34658529 0.69536326 0.40160632 -O 18.11817000 16.21531410 14.38365005 0.22103544 0.00328630 1.06812650 -O 15.35050999 17.77122011 16.73705997 -0.39211854 0.91712528 3.07542263 -O 14.86727986 13.85714988 17.89368012 0.34183959 -0.41568804 0.50621744 -O 19.46842990 15.07835107 18.18992013 2.05452062 0.75133739 -0.23592193 -42 -Lattice="31.55287 0.0 0.0 0.0 34.0146 0.0 0.0 0.0 35.39977" Properties=species:S:1:pos:R:3:forces:R:3 energy=-248.69866333 stress="-0.00010001771210466537 -0.00012939057860954654 -0.00012744928202612304 -0.00012939057860954654 0.00015860021716776758 6.315204496585299e-05 -0.00012744928202612304 6.315204496585299e-05 8.04275623093651e-05" free_energy=-248.69866333 dataset=MD22 pbc="T T T" -H 12.50000012 20.00714996 14.40850996 0.02180374 0.35282549 0.62620491 -H 13.38966011 21.51460016 14.80192000 -0.25587947 -0.23190509 0.10160576 -H 12.56599011 20.67651001 16.19460607 1.48845136 -0.79494980 -1.84197124 -H 13.81260993 18.10550014 14.06303016 -1.82652579 0.20583902 -0.23794637 -H 15.63711204 16.89544095 13.25920015 -1.27567278 0.71446549 0.57897636 -H 17.01849984 19.46696001 13.90445016 1.02353181 0.97524689 0.66280897 -H 17.45871003 18.26137987 12.61251007 0.66265433 -0.22872094 0.13961780 -H 16.07389211 19.26009988 12.50000004 -0.76446720 0.41604646 -0.68379217 -H 16.51208196 18.57183010 16.44210391 -0.13592845 0.83105243 -0.20009929 -H 18.32674999 16.36467985 16.86396899 0.11949602 -1.03779730 -0.27181840 -H 17.92492009 18.83039990 18.77902008 -0.09791479 -1.27121438 -1.12560782 -H 19.05074006 17.47378711 18.77431015 0.09279296 0.22994828 -0.04137744 -H 19.05286988 18.61016013 17.43785696 0.49997074 0.24655367 -0.80715100 -H 15.85831091 15.03817984 17.03517998 0.83023901 1.04641887 0.16544204 -H 14.09456985 15.49192984 19.35826015 1.48816709 -1.15370455 -1.80820953 -H 13.25767004 13.29233015 18.05875902 -0.33828106 1.54262118 -0.18852164 -H 13.32340003 14.90838999 17.08102410 -1.15256631 0.87859038 -1.12117449 -H 14.39467992 13.44815002 16.99272716 1.31611316 -0.36989953 -1.79059193 -H 16.03728415 15.45839995 20.68174002 -0.16798416 -0.93999103 0.32516717 -H 15.97191986 13.68388004 22.89976996 -0.24983227 0.81606656 -0.20169293 -H 16.01187400 12.49999984 21.76277997 0.12649965 -0.92965071 -1.18841620 -H 17.40910986 13.75593010 21.89509015 -0.85726745 -0.91785189 -0.17173052 -C 13.15360994 20.49341009 15.17281011 -1.20928057 0.65671924 0.30820168 -C 14.50450000 19.81027005 15.17299986 -0.64090203 -1.92939373 -0.10092709 -C 15.80837061 17.73160009 13.99034983 0.36134411 1.58240440 -0.15871539 -C 16.69399498 18.74759000 13.20236015 -0.74243948 -1.30900356 0.53998527 -C 16.48691097 16.96577804 15.11337001 -0.25334265 -0.52198737 2.33526831 -C 17.59291984 16.97686510 17.35240015 -0.84363216 2.36376208 0.36182763 -C 18.40825011 18.04871004 18.08480688 0.08620816 0.47895653 1.72430193 -C 16.69063807 16.32737400 18.41084017 1.11353510 0.30251734 -0.03487029 -C 14.76704007 14.75558008 18.64416997 -2.45667101 0.95093387 2.22060275 -C 13.84014991 14.13833006 17.55880807 0.58299561 -2.04758290 3.77652621 -C 15.32325312 13.77267005 19.69710993 -0.17882139 1.02655137 0.57438546 -C 16.29772186 13.52018988 21.85366003 1.35371218 2.92123511 1.22084081 -N 14.55529002 18.56792012 14.51554011 2.21736557 -1.18418741 -0.61148625 -N 16.76037402 17.60925400 16.29855608 0.57718661 -0.64199202 -0.66748466 -N 15.83473871 15.44364986 17.99020099 -1.58179175 -2.20648833 -2.85966443 -N 15.69373303 14.46751996 20.85192017 0.06064393 -2.39052727 -0.02816012 -O 15.47977302 20.27101005 15.74487004 0.95736538 0.47339469 0.37947669 -O 16.65077796 15.72344307 15.08628989 0.14396736 0.39512632 -1.01552295 -O 16.74827097 16.65791223 19.59625988 0.11222244 0.81247812 1.34465792 -O 15.36365594 12.55069010 19.55604008 -0.20706553 -0.11290599 -0.22896552 -42 -Lattice="34.53467 0.0 0.0 0.0 33.53772 0.0 0.0 0.0 34.17312" Properties=species:S:1:pos:R:3:forces:R:3 energy=-248.92226435 stress="0.00033983893094640766 5.364474732946996e-05 0.00016716814271466868 5.364474732946996e-05 0.00016281610068042757 -6.801123458260864e-05 0.00016716814271466868 -6.801123458260864e-05 -6.617412751102354e-05" free_energy=-248.92226435 dataset=MD22 pbc="T T T" -H 12.68125998 19.31392991 17.81879188 0.55643669 1.18108529 -0.52284781 -H 12.49999993 21.03772009 17.22035426 0.75263136 -0.39749591 -0.30707371 -H 14.02886013 20.50365001 18.12179400 -0.89604328 0.39597144 0.38227236 -H 13.28741009 17.96227394 16.16888016 -1.80506189 -1.26289574 1.22128660 -H 14.13568001 16.83210510 14.42517006 1.05488147 1.42441225 0.03463418 -H 15.79682009 19.48650999 13.76352993 -0.70890457 -0.26358829 -0.36849626 -H 15.14685999 18.22113014 12.50000000 0.13511397 0.95522514 1.78330962 -H 13.96951990 19.29066010 13.33436988 0.92883915 0.01835741 0.25319437 -H 16.49994804 19.15486990 16.23571014 0.14208457 -1.21867417 -0.11686982 -H 18.73024987 17.34149309 16.22225003 1.80861480 -2.11118062 -2.55849276 -H 18.81113006 19.70395985 18.00867312 -0.79550516 0.45782355 0.15365973 -H 20.01164015 18.79107015 17.19752354 -1.02921038 0.54903033 -0.14621952 -H 19.05400998 19.83292009 16.17176984 -0.59875345 0.00897025 0.20778761 -H 17.65468000 15.42986988 16.75804115 0.04051136 -0.01182542 0.96976682 -H 17.10060161 14.87554000 19.73781009 1.12809447 0.48538952 -1.37995388 -H 17.37046796 12.49999991 19.00426015 -0.07124266 0.71960156 0.44944111 -H 16.20787383 13.26249003 17.97980708 -0.07665597 0.67215194 -0.01371642 -H 17.84622517 12.91032989 17.52083508 0.79094081 0.16267186 -1.28907135 -H 19.09536007 15.75552014 20.57815001 1.14522372 -0.19626187 0.14383912 -H 21.39506001 13.81741990 21.09610003 -0.79146066 1.27782053 -0.03025083 -H 22.03467007 15.19198013 20.24607989 -0.10262478 0.48533500 -0.60998836 -H 21.06899988 15.55668003 21.67312000 0.51331306 0.51241567 1.47284166 -C 13.24465997 20.22246004 17.38865414 -0.23403197 -1.29089517 1.27195781 -C 14.21191012 19.77340003 16.33121615 0.93312707 -1.27693773 -1.40163525 -C 14.74932000 17.78615195 14.66040996 -0.51158749 0.63945045 1.70439974 -C 14.96091013 18.78961998 13.51645007 -0.23495062 -1.32867616 -2.10177980 -C 16.07060992 17.29244384 15.36396000 1.02295079 1.25239785 0.81504557 -C 18.16415997 17.89776514 16.84385703 -3.31970940 1.75501792 0.55017849 -C 18.93694988 19.19615014 17.06211392 2.50693192 -1.50128740 0.30852232 -C 17.87486408 17.02835677 18.05503511 0.25238697 -1.19443975 -0.59296749 -C 17.77205886 14.66449015 18.80705015 -0.32225237 -1.10717862 1.56458424 -C 17.25772987 13.34920013 18.29207012 -0.89696362 -1.77961356 0.37808860 -C 19.29300993 14.30200005 19.28725015 -0.32747766 0.28373414 -2.16617364 -C 21.16862999 14.91407987 20.84189986 -1.17230017 -1.57852700 -0.86771877 -N 13.90127007 18.52801000 15.68397008 2.23566052 2.67976894 -0.59395027 -N 16.81737899 18.13936015 16.18594007 -0.81365838 1.71340037 -0.67256371 -N 17.74555902 15.68204000 17.77037404 0.21941610 0.48627654 -0.38070966 -N 19.81770000 15.10866002 20.19960992 0.06410178 0.61674258 1.32323510 -O 15.30787996 20.39104007 16.17620004 -1.80320665 -0.59495608 -0.32862251 -O 16.43467303 16.14197696 15.19342007 0.32495510 -1.91265321 -0.55094035 -O 17.78208496 17.46464494 19.18447005 0.08656604 0.75471301 1.80007124 -O 19.96095983 13.47021999 18.66481992 -0.13118060 -0.46067685 0.21192586 -42 -Lattice="34.81436 0.0 0.0 0.0 32.31721 0.0 0.0 0.0 31.46896" Properties=species:S:1:pos:R:3:forces:R:3 energy=-248.98975655 stress="0.00010782096540251801 0.00013254064954085245 -4.0249108096335045e-05 0.00013254064954085245 0.00015213258440776272 -3.771672811567218e-05 -4.0249108096335045e-05 -3.771672811567218e-05 2.2654593462908184e-05" free_energy=-248.98975655 dataset=MD22 pbc="T T T" -H 13.23847999 18.55400993 14.32761011 0.56345016 -0.25380744 0.65786617 -H 14.71584998 19.42310987 14.57495991 -0.74148966 0.40507919 0.87280357 -H 13.20881989 19.46095009 15.80358206 0.47885652 0.73554785 0.21223910 -H 13.01752995 17.75899008 17.30074993 1.03907541 0.80964411 -0.54590346 -H 13.72335002 16.30937707 18.83050013 0.51856113 0.29355322 -0.72961943 -H 13.93482985 15.23733991 16.05954995 -0.30109364 -0.10458056 -1.68622093 -H 14.02996984 14.04254002 17.31868000 -0.31843968 0.55712463 0.22976171 -H 12.49999987 15.01580996 17.24850988 1.18442003 0.06822312 -0.62588262 -H 15.82367007 14.29247001 17.37385012 0.65620327 1.60689715 1.19515176 -H 18.29682999 15.04186991 18.87119013 -0.53340393 -0.19954348 -0.89733751 -H 17.68215983 12.80690991 18.96896009 0.57244991 -0.27612116 0.18486762 -H 17.23775905 12.50000016 17.39927012 -1.39249727 -0.05445413 -1.30693012 -H 18.87490015 12.76788010 17.58840990 0.79008908 0.16580019 0.31852837 -H 17.19359878 16.51938884 15.86425484 -0.33941003 -0.59677637 0.21875893 -H 19.58860010 15.72630705 14.47487005 0.96209060 -0.91080408 -0.05477285 -H 16.99314500 15.21318991 13.38993014 1.30142678 0.56283043 0.47873873 -H 17.25843391 16.87369598 12.83844007 1.18198258 -1.06289923 0.97742367 -H 18.45505011 15.63263497 12.49999991 1.28677165 -0.72012114 -1.53509128 -H 20.88019998 17.09845604 15.41985995 -0.02744020 0.00075076 0.32310668 -H 22.31436013 19.28418012 14.81599011 -1.76077540 -0.76641663 0.23664742 -H 20.59498995 19.81720984 14.39670996 -0.22691551 0.92739739 -0.86060353 -H 21.02196997 19.70468003 16.09964015 0.44630272 -0.37721245 -0.92123979 -C 13.90393002 18.91765998 15.16975000 0.50314840 -0.73953749 -2.21536856 -C 14.57083007 17.76365992 15.88432103 -1.60452927 -0.17512711 0.43893057 -C 14.26061985 16.25496684 17.83699013 -0.47608652 -0.34078630 0.55902844 -C 13.62243016 15.04750991 17.05049995 -0.44320041 0.33614494 1.72529459 -C 15.75637983 16.15353087 18.22250000 -1.62031589 1.21518147 0.40905891 -C 17.76713611 14.64907006 17.95042000 0.40676018 0.83946837 -0.46375589 -C 17.91488791 13.11021016 17.93962992 0.00813065 0.66954477 1.48182546 -C 18.59185000 15.25168003 16.71906288 1.52192677 -0.01409730 1.88365326 -C 18.69424008 16.30175408 14.49266008 0.29937083 1.15624083 0.29159113 -C 17.85132385 15.96396491 13.28034011 -3.64122826 1.49562900 -0.01719339 -C 19.23281997 17.78214989 14.49702986 -1.53365714 1.83603162 -3.12864804 -C 21.18483015 19.24275011 15.07185007 -0.12273939 -0.56556895 1.61405619 -N 14.03330993 17.58525987 17.14204504 -1.16674656 -2.17281291 1.20180854 -N 16.34068595 15.00632001 17.98888986 0.57652310 -4.45204812 -2.40496648 -N 18.08932700 16.03184495 15.76764388 -2.16733065 0.43566748 -0.24854629 -N 20.42736994 17.93465997 15.06318005 2.34248996 0.45295518 0.57838721 -O 15.42907994 16.99369916 15.43789607 0.24208392 0.56966719 -0.16263835 -O 16.25703191 17.08243414 18.83207987 0.90147751 1.14635373 0.48794897 -O 19.81936012 15.03421009 16.79535308 -0.01838467 -0.59414770 -0.43527185 -O 18.67354991 18.73181986 13.83554005 0.65209293 -1.90887005 1.66251335 -42 -Lattice="33.74269 0.0 0.0 0.0 31.7941 0.0 0.0 0.0 31.96063" Properties=species:S:1:pos:R:3:forces:R:3 energy=-248.4337624 stress="-0.00027084106356721596 -1.2923606380962615e-05 -6.3659117650258e-05 -1.2923606380962615e-05 -1.3418976235756592e-05 -5.49043088371097e-05 -6.3659117650258e-05 -5.49043088371097e-05 -0.0001889069882001364" free_energy=-248.4337624 dataset=MD22 pbc="T T T" -H 20.37045993 18.24562008 12.49999991 -0.18132951 -0.14469097 1.48615757 -H 19.47602996 19.29410015 13.60279985 -0.26652871 -0.06307917 -0.03264322 -H 18.79018009 17.98659005 12.56630000 -1.42504476 -0.34116737 0.18778022 -H 19.49964984 15.80126391 13.23813002 -0.23564550 -0.81802501 -2.62062880 -H 18.78211998 14.08970008 14.72487013 1.01710214 0.78337198 -0.44202624 -H 20.88004001 15.53777285 16.41591410 0.85265139 1.50996744 0.65458723 -H 20.11723994 14.05769995 16.94357004 0.62682825 0.41756978 -1.23171855 -H 21.24268991 14.12631989 15.53492700 1.64101380 -1.40604607 -1.41581117 -H 18.76460988 17.12836904 16.53986509 -0.68865361 -0.62514014 0.35248709 -H 16.71239635 15.85432700 18.28744006 -0.25856480 0.15630373 -0.67947386 -H 18.12078012 18.59398008 18.38921996 -0.32869229 -0.54381807 0.08476365 -H 16.41762797 18.28008011 18.87115015 -0.03671711 0.36046889 1.52745887 -H 17.85596007 17.16904991 19.46063009 0.37058469 -0.14719129 1.83826749 -H 15.98888997 15.85797092 15.47027097 -0.66997577 0.78442961 0.47983842 -H 13.60534010 17.34391015 16.11878091 -0.89438351 -0.42278504 -0.36802752 -H 13.23979001 16.54047388 13.45716996 -2.12593191 -1.64131588 -1.80544003 -H 13.57468014 18.22831010 13.80104013 -0.10747739 -0.66118195 0.58720063 -H 14.83746994 17.15089008 13.38260997 0.70274479 -0.41967079 -0.05925575 -H 14.70304986 15.00396009 17.14728997 0.60720970 0.73758549 0.04687689 -H 13.87045000 13.23137988 18.22366997 0.01948506 -0.34287639 -0.47792897 -H 12.58787011 13.19651002 16.95237998 -0.00980338 -1.10168126 -0.01914497 -H 14.32774005 12.49999985 16.53467085 -1.25625373 0.49517922 1.05512372 -C 19.53053014 18.24208012 13.29831988 2.18066548 1.94396563 -2.45324743 -C 19.72748015 17.39299007 14.46537986 -0.66465704 -2.79211658 -1.28781754 -C 19.23332993 15.02808005 15.16326387 0.89039938 -2.14954316 0.49289840 -C 20.50109003 14.64103998 16.02803510 -3.72950654 -0.13881989 1.74289201 -C 18.05440015 15.26959185 16.08536799 0.74375462 -0.10986625 -0.67021310 -C 16.92265009 16.73142797 17.62666011 0.76555542 2.25240707 2.72159489 -C 17.40374087 17.83461997 18.78527002 -0.67892840 -0.53586068 -3.83075396 -C 15.58369999 17.21849006 17.03675988 1.14281214 -2.79238466 -1.29641021 -C 14.00960013 16.60097487 15.40186787 -1.98907165 0.72657079 -2.16225169 -C 13.90069998 17.16256010 13.92030985 0.84895142 1.59814411 1.98230457 -C 13.33660994 15.14208002 15.60680294 1.59103374 0.96224331 0.13803962 -C 13.66862012 13.24107008 17.13165994 0.39468264 -0.21056300 -0.65153046 -N 19.48541988 16.02926004 14.17035991 0.35992753 2.50673743 2.94106394 -N 18.00458987 16.42177506 16.75646516 0.16023477 0.48605500 -0.34080590 -N 15.32348008 16.57901405 15.83312575 2.42723556 0.20669504 0.76264579 -N 13.97083990 14.56240999 16.64582800 -0.36599980 -0.60764080 0.53476618 -O 19.95410010 17.81925992 15.59026108 0.28231773 0.50652336 0.97353220 -O 17.23768500 14.33688999 16.11357708 -1.04428920 -0.07978365 0.77727613 -O 14.71282006 17.79958001 17.66223996 -0.18100434 1.18144581 0.82080929 -O 12.50000009 14.56048994 14.92270196 -0.48673132 0.47958437 -0.34323540 -42 -Lattice="31.75292 0.0 0.0 0.0 34.94414 0.0 0.0 0.0 35.92394" Properties=species:S:1:pos:R:3:forces:R:3 energy=-249.65558495 stress="4.3660167731739754e-06 -3.3084492253751904e-05 -0.0001232813957186411 -3.3084492253751904e-05 -2.2005826038327373e-05 0.00010689640441419179 -0.0001232813957186411 0.00010689640441419179 -1.2877718805869121e-05" free_energy=-249.65558495 dataset=MD22 pbc="T T T" -H 13.59747006 22.44413994 16.70080404 -0.09330798 -0.37724616 -0.14350054 -H 12.49999992 21.14546998 15.99373002 0.28232349 0.55543521 -0.02402511 -H 13.28427989 22.42514011 14.96880995 -0.18517715 -0.13645906 0.07063098 -H 13.46873991 19.83446998 14.24749999 -0.54266130 0.14401208 0.31243505 -H 14.49317008 18.10126615 13.88065010 -0.34177108 -1.05077409 -0.96443860 -H 16.88999987 19.89561000 13.55914018 1.06253382 0.82013369 0.18931395 -H 16.51897589 18.53998004 12.50000004 0.30554550 -0.90711528 -0.39292526 -H 15.44427799 19.93492984 12.54953017 0.14452030 0.48554749 -0.70609635 -H 16.84242796 19.55067989 16.12447017 -0.27983334 -0.89474626 -0.28888745 -H 18.03733988 16.96416706 16.87086403 -0.50998778 1.39862477 0.60556807 -H 19.25292008 19.21893000 17.61811215 -0.10409416 -0.58420973 -0.39595479 -H 17.73041012 19.90137997 18.09027415 -0.10039160 -0.70500386 -0.11198951 -H 18.38510008 18.57923000 19.00298004 0.34417868 -0.28511895 0.95291467 -H 17.46847012 15.46220013 17.95809417 -1.68071826 0.91462193 0.80569045 -H 15.00590385 15.83815994 19.68974986 1.03852281 -1.13264807 -0.81190726 -H 14.26138011 13.50463989 18.50591988 0.15774420 -0.02049018 0.07936352 -H 14.75351005 14.83483995 17.30742288 -0.11942704 -0.72594896 0.68773709 -H 15.97585521 13.60912007 17.77062616 -0.99312700 -0.29483533 0.02875492 -H 15.33993504 14.97243984 21.79018994 1.13984248 -1.13025386 -0.87172740 -H 16.45416405 13.90836002 23.42393996 0.12323738 0.37680745 0.81578435 -H 16.35824388 12.50000006 22.45963004 0.32993749 -0.60890330 -0.11316515 -H 17.84609998 13.52895996 22.37574010 0.69359547 -0.06701151 -0.18284873 -C 13.41548010 21.76444986 15.84748007 -1.55306980 0.84473913 0.21849546 -C 14.57302010 20.90910992 15.60302987 -0.53583255 -1.67040183 -1.03982845 -C 15.20063688 18.80094987 14.25916018 0.64581755 -1.23785798 0.74224724 -C 16.12337007 19.31069996 13.11989996 -2.01947065 0.56469883 1.29639622 -C 15.93111154 17.87007397 15.29398986 0.26247732 2.95104468 -0.03467696 -C 17.42705002 17.88339083 17.24525183 1.08803207 -1.08360471 -0.07105392 -C 18.26228010 18.91698992 17.99576114 -0.08247750 1.19545330 -0.04211857 -C 16.38038202 17.27928283 18.23669689 0.25603411 -1.19933970 -0.93560614 -C 15.77200210 15.10396993 19.18810005 -3.70697201 1.48484856 -0.34179625 -C 15.06919186 14.15439997 18.14952709 1.09151412 0.84794267 -0.60247800 -C 16.52253095 14.34015008 20.17890998 2.22606583 -0.40692666 -0.43054658 -C 16.78018303 13.50069994 22.48541984 -1.60249508 0.46927222 -0.65885321 -N 14.22081988 19.68750017 14.91134997 1.70935462 2.02583991 0.32544037 -N 16.85332493 18.50308986 16.09303995 -0.58334046 1.13791560 -0.43736261 -N 16.59560998 15.92953991 18.37208884 2.29461823 0.18543153 -0.17824169 -N 16.08635696 14.30153995 21.44844011 -0.65579991 0.55655271 1.37344810 -O 15.68225311 21.23297011 15.99051985 1.31323542 -0.48487575 0.10485385 -O 15.65425910 16.69976013 15.36012009 -0.23460315 -2.24622254 0.12511565 -O 15.42661003 17.86092804 18.75020016 0.04240734 0.56014893 0.07691417 -O 17.58450990 13.80619000 19.75977998 -0.62698044 -0.26907693 0.96892447 -42 -Lattice="35.11228 0.0 0.0 0.0 33.45241 0.0 0.0 0.0 33.23441" Properties=species:S:1:pos:R:3:forces:R:3 energy=-248.45857117 stress="-5.322200991637389e-05 1.6416542133080666e-05 -8.001956734082437e-05 1.6416542133080666e-05 -0.00012466286638252762 0.00012854212658350132 -8.001956734082437e-05 0.00012854212658350132 6.0169439965903674e-05" free_energy=-248.45857117 dataset=MD22 pbc="T T T" -H 18.82769611 20.95240986 14.94520011 -0.56811593 0.42004272 0.22766003 -H 17.67738305 19.95341988 15.98955688 0.86352266 -0.03632144 -0.29643932 -H 17.58264205 19.87759999 14.24431000 -0.05509902 -0.12831484 -0.50362616 -H 18.87284910 18.35977015 13.23567989 -1.40685345 0.03227421 -1.09715319 -H 20.15212007 16.65985817 12.74283984 0.57406161 0.67381805 0.17631245 -H 22.42025995 18.07305991 14.25278012 0.26661447 1.21979860 0.68297639 -H 22.61227988 16.48794088 13.56767004 -1.11289903 1.31178082 -0.42071726 -H 21.92776984 17.82879008 12.50000000 1.28051738 0.72886436 -0.40010752 -H 20.61527984 17.19330000 16.14874007 0.21535621 1.00563935 0.28858409 -H 20.14277002 14.48778014 16.69804704 0.10894567 -2.80646843 0.26041545 -H 20.97170986 15.60098201 18.68060987 0.98858328 0.19343965 0.17612746 -H 19.78281017 16.88853215 18.81524014 -0.44877755 -0.00896622 -0.45084927 -H 19.44028987 15.11507003 19.08063984 -1.06721015 -0.34443687 0.69944793 -H 17.89218383 13.66913008 17.29725215 0.89882677 -2.15454187 0.43279916 -H 15.66120012 15.49263300 16.71659084 0.46219881 0.46059731 0.00185414 -H 14.45511999 13.63727001 15.74110906 0.47568366 0.38176491 -0.10316406 -H 15.97316992 13.81541011 14.82251994 0.29423140 0.43749807 0.27902806 -H 15.68060001 12.50000014 15.97727511 0.57186038 0.50427513 0.26171032 -H 13.80470995 15.61780991 17.96148005 0.18543889 -0.58915604 0.40322352 -H 12.50000012 14.25613993 19.84368993 0.28766884 0.46820527 -0.03046713 -H 14.04792007 14.56176014 20.73441000 0.42102282 -0.33700127 0.52491886 -H 13.28396990 16.00586890 19.99875005 -1.03953492 -1.00570736 1.01670665 -C 18.29116888 20.00107016 15.05745997 1.04011897 -0.50128097 0.23650977 -C 19.54447012 19.03388003 15.02647985 -2.28048445 0.72345657 -0.89232751 -C 20.54171996 17.14885011 13.68547007 -2.53388469 -2.70466153 -1.34344298 -C 21.97019004 17.46237011 13.51527998 1.28966269 -2.15344321 -0.72341800 -C 20.21517997 15.92567311 14.57408010 0.08231461 2.26556463 3.64116218 -C 19.71143006 15.40093693 16.90792300 -0.90681707 4.39294876 1.83565647 -C 19.94121009 15.85377016 18.50039994 1.13030118 -1.01181821 -2.57357233 -C 18.15902066 15.58455587 16.73829590 0.43643653 -2.68854753 0.07571809 -C 16.00616001 14.49996986 17.00839295 -0.98111984 -0.94562771 -1.55282668 -C 15.57411008 13.60198006 15.82170816 -1.66338838 -1.34248867 0.22663464 -C 15.31996986 14.20000009 18.30903986 -1.35309089 2.74590629 2.14492905 -C 13.41051983 14.88701993 19.93579012 0.86667925 1.83203929 -1.87888842 -N 19.58059012 18.22760001 13.89275010 2.16383684 0.46697254 2.69294759 -N 20.45306005 16.23123511 15.93306404 -0.71733088 -1.30312954 -0.46438004 -N 17.40448796 14.50246006 17.23222005 0.72214473 3.36063879 -0.92998756 -N 14.22527992 15.00400000 18.68034001 -0.86213663 -0.72242261 -1.86418968 -O 20.38509005 19.12663988 15.91627202 0.52809215 -0.66316253 0.03224249 -O 19.64375992 14.89547001 14.28426009 -0.19771256 -1.10403377 -1.35572520 -O 17.63265492 16.54940500 16.22948440 -0.22342417 1.46059434 -0.28557670 -O 15.88244014 13.69590004 19.25761008 1.26375984 -2.53458901 0.84929422 -42 -Lattice="33.44896 0.0 0.0 0.0 33.75243 0.0 0.0 0.0 31.72464" Properties=species:S:1:pos:R:3:forces:R:3 energy=-249.06268897 stress="7.144179269252261e-05 8.083690544387702e-05 2.5411730187194107e-05 8.083690544387702e-05 -0.00013096096103014612 -5.5648365381515374e-05 2.5411730187194107e-05 -5.5648365381515374e-05 -2.261915417409142e-05" free_energy=-249.06268897 dataset=MD22 pbc="T T T" -H 16.87038905 17.32977610 17.96526993 -1.49945648 -0.14013522 0.71649815 -H 15.11136009 16.93062999 18.70993987 1.46604231 1.26770781 -1.28503840 -H 16.11587985 18.36270712 19.22464011 -0.68888942 0.02026500 -1.63318367 -H 14.90620992 16.76881916 16.36153513 -0.49292856 -3.05316744 0.16271447 -H 14.23656007 17.01720599 14.26933985 0.17966331 0.47368346 -0.48056722 -H 12.50000011 18.46240910 15.04019784 1.12930050 1.01724777 -1.38681817 -H 13.65838008 19.82970991 15.18684912 -0.05187148 0.40104368 0.07339773 -H 13.31865003 19.38855013 13.50482996 -0.57809764 -0.37032380 0.18451038 -H 16.53601786 19.37056987 15.19243900 -0.14856956 0.76193257 1.27505031 -H 17.80726498 18.62267610 12.80046999 0.93134503 -0.43356750 -1.75918287 -H 17.44014425 21.03965015 12.82675004 0.45456155 0.46866880 0.06194870 -H 18.64078998 21.25242985 14.13908990 0.04209389 0.83264359 1.24924894 -H 19.23656011 20.90904005 12.55181004 -0.63926750 -0.70276250 0.36945601 -H 17.69034414 17.52932688 15.70384305 1.68352731 0.51440779 -0.54917059 -H 20.33572003 16.43934008 15.75603611 1.56055689 0.13499535 -1.19964153 -H 20.44024001 18.77516991 17.32529987 0.35820702 -0.36959984 -0.74093776 -H 19.28916998 17.85282199 18.26861999 1.34615994 -0.27736553 -0.79057794 -H 20.94895989 17.14944902 18.02851998 0.41287941 0.16287693 0.23736331 -H 20.46474003 14.64553985 16.56165987 3.29422271 -0.21359520 -1.26343856 -H 18.04859388 13.16711996 16.84603986 -1.18434993 0.18528492 -1.04560106 -H 19.67998997 12.50000015 16.93437997 -0.12192958 0.06829359 0.09580285 -H 18.80642990 13.13814992 18.36533985 0.41180663 0.23175871 -0.21490334 -C 15.84530988 17.76456613 18.28114995 0.68323748 -1.73307313 1.91215925 -C 15.46930008 18.47615815 16.99933998 -0.85967703 -1.84176246 0.45742316 -C 14.59856010 18.01532812 14.59814100 -0.67589064 -1.50452069 0.69220559 -C 13.40891004 18.99585005 14.53045807 -0.27401384 -0.82806783 1.34430864 -C 15.77377994 18.36362789 13.65147013 -1.34534137 -0.22353914 1.70270202 -C 18.08273188 19.25346007 13.61343990 -0.24227368 -1.44086061 2.46016933 -C 18.39688987 20.70128001 13.27063994 -0.34320103 -0.60542750 -1.49498170 -C 19.20206989 18.43866089 14.48961006 -2.11171239 0.73794985 -0.72275843 -C 19.56256003 16.85092498 16.34499485 0.46493244 2.83374455 0.33262975 -C 20.18052990 17.72916557 17.52353985 -2.66156870 -1.09801928 1.30569207 -C 18.81160011 15.63747989 16.71829996 -2.23557988 0.05434949 0.87797656 -C 19.00137011 13.29433996 17.28208012 1.65232177 -0.37633160 1.10770206 -N 14.97722006 17.65268864 15.99637405 0.66252633 3.57307155 0.24563050 -N 16.74864085 19.03962999 14.28009006 1.60787166 0.59829327 -1.53731159 -N 18.73131993 17.72857929 15.55291879 -2.23335729 -0.71884068 0.12373771 -N 19.62363014 14.59538003 16.99832987 -4.09174083 -0.97607813 1.46673181 -O 15.73905992 19.64463994 16.85744994 0.47088143 2.70059434 -0.68484368 -O 15.69635999 17.97036685 12.49999989 0.60295835 -0.08082191 -1.30160071 -O 20.37242993 18.45664013 14.17505993 1.53794296 0.20111961 -0.38847760 -O 17.54901292 15.61248014 16.78300014 1.52667793 -0.25207263 0.02397552 -42 -Lattice="30.45764 0.0 0.0 0.0 33.17389 0.0 0.0 0.0 33.22759" Properties=species:S:1:pos:R:3:forces:R:3 energy=-249.11080847 stress="-3.3004725767123116e-06 5.612464870140241e-06 2.6319039644296374e-05 5.612464870140241e-06 0.00017525621479846278 3.0802471687146464e-07 2.6319039644296374e-05 3.0802471687146464e-07 -0.00010284607693109588" free_energy=-249.11080847 dataset=MD22 pbc="T T T" -H 14.50964811 18.31642993 19.13013999 -1.47864956 -1.85094419 -0.22049050 -H 13.43952990 17.54796008 20.22722995 -0.26768542 -0.69998380 1.41602629 -H 12.81851994 17.81034996 18.67525994 -0.12562962 -0.34788389 -0.53042352 -H 15.93455702 16.74982084 19.56838998 1.27644947 1.57937859 1.31691490 -H 17.31217009 15.00806986 19.56936986 0.16392634 -0.35613609 0.12074893 -H 14.63323699 13.66332012 19.19501985 0.15632557 -0.85126888 0.62035951 -H 16.11173795 12.51719009 19.39468012 -0.08050422 0.13108763 -0.59567634 -H 15.79992908 13.62443004 20.72758994 -0.93541357 -0.17562602 -1.29878425 -H 15.22504599 15.17231015 16.98312797 1.30067204 -0.89484746 -1.26289343 -H 17.37734000 14.21053007 15.07455015 -0.47496542 -0.19016114 -0.20754011 -H 14.85384198 12.77840992 15.55726696 0.46053269 -0.05527449 0.37425615 -H 14.57240699 13.52348985 14.05562012 0.18705640 0.45808545 0.12487092 -H 15.87679594 12.50000004 14.14581010 1.05892628 -0.84726444 -0.28123890 -H 14.08595006 15.70098817 14.70926995 0.27078054 0.02307307 0.18334612 -H 14.89473989 17.18854885 12.50000006 0.44425157 0.41688616 -1.34120155 -H 12.50000003 18.02175986 12.71795012 -0.15922235 -0.50492042 0.13215858 -H 12.72508991 16.18306450 13.31185009 -0.38421787 1.10755303 -1.22042718 -H 12.58187991 17.36972009 14.46659989 0.15986661 0.82143843 -0.88916175 -H 15.44099614 17.73724997 15.47522505 -0.40995032 1.06638358 0.43162873 -H 15.30791301 20.01164988 16.96330206 -0.47944721 0.12671697 0.26992742 -H 16.81933014 19.54066988 16.27184489 0.06183574 -0.31314602 -0.15240044 -H 15.84596610 20.67388996 15.42283112 -0.31398720 0.63198207 -0.60648757 -C 13.68946986 17.42516991 19.20138992 1.56213234 3.11291839 -0.64963885 -C 14.25676990 16.13793872 18.71831990 1.26200934 -0.71913586 -0.78286470 -C 16.42854004 14.74282007 18.97871987 0.49606688 -0.46369417 0.20241193 -C 15.65281502 13.49079002 19.59269995 0.90772551 1.92219674 1.30762591 -C 16.99615989 14.33246999 17.57090011 -1.51602562 0.05972986 -0.58566586 -C 16.29217906 14.44252006 15.15472301 0.75784565 -0.27978122 0.63080438 -C 15.40565858 13.24785994 14.73606003 -1.52965186 0.73502954 -0.36876867 -C 16.11916596 15.70842807 14.29229992 -1.46804083 -1.63339750 -0.12229499 -C 14.43032606 17.35872991 13.44049004 0.99880354 0.17227883 0.68420952 -C 12.96672986 17.29249990 13.39684992 -2.04332210 -1.65559437 1.51919085 -C 14.80759510 18.80731990 13.97990010 0.25007909 -2.24111915 0.51929202 -C 15.77666401 19.77924986 16.01039492 0.80961632 -0.09526820 0.79616372 -N 15.60821285 15.97865694 19.08502989 -2.50955589 -2.34282003 -1.73261381 -N 16.14050214 14.76676000 16.56870416 -0.78322446 0.81449725 1.52706395 -N 14.83974710 16.17699368 14.21542988 -0.27331030 0.91993362 0.93627730 -N 15.11805501 18.71730985 15.30413087 0.75745383 -1.02602810 -0.06322151 -O 13.67058003 15.34825716 17.92794984 0.43835186 0.78198315 0.98975713 -O 17.95763997 13.57248006 17.43383996 -0.07517651 0.56664616 0.17616259 -O 16.99644985 16.13638651 13.58087994 1.70841719 1.01133708 -0.66902924 -O 14.73121404 19.79774994 13.29166001 -0.18114447 1.08515983 -0.69837371 -42 -Lattice="33.32164 0.0 0.0 0.0 32.76371 0.0 0.0 0.0 34.73333" Properties=species:S:1:pos:R:3:forces:R:3 energy=-249.39411513 stress="0.0001614645830188362 -7.202064273187528e-05 0.00012034115184112917 -7.202064273187528e-05 -0.00013679553624404005 -0.00013296933511214548 0.00012034115184112917 -0.00013296933511214548 2.3267877908108344e-05" free_energy=-249.39411513 dataset=MD22 pbc="T T T" -H 19.73264003 17.46974188 17.75979593 0.25752883 0.62101866 -0.63955422 -H 20.60071007 18.61892999 16.59981316 0.09456287 -0.43537855 0.34935672 -H 20.82163987 16.85895195 16.68595668 1.73588555 -2.35564979 -1.17050563 -H 18.42971992 19.48649010 16.29129714 0.07327127 0.43653981 -0.74457954 -H 17.14301012 20.26370985 14.29043017 0.03252283 1.42418735 0.36944412 -H 17.49371005 17.44021097 13.05253012 -0.30996018 1.10862044 0.68279974 -H 16.34374594 18.73291003 12.65885006 -0.00627966 0.16577577 -0.63427801 -H 18.15222996 18.95575011 12.49999995 -0.43263291 0.40964144 0.33208391 -H 16.15668991 16.95197894 14.97858983 0.52936134 -1.05962788 -0.60831724 -H 13.61583989 18.02612996 16.20088315 0.61175328 -0.84456625 -0.72993936 -H 13.82270996 17.19686506 13.62601005 0.26886562 0.57424090 -0.48283013 -H 14.17935014 15.61607995 14.27117992 -0.03338073 -0.40405778 -0.26726695 -H 12.50000013 16.28004013 14.28101015 0.70805143 0.14075838 0.90528508 -H 16.23261693 15.70294015 16.58912988 -0.76642829 0.21160824 0.17716340 -H 14.48763995 13.87837009 18.01629011 0.56172222 -0.03196275 0.30022215 -H 16.55582784 13.08048005 16.60647501 -0.15838768 -0.43033896 -1.60930352 -H 17.57709013 13.81073989 17.84188989 1.00581070 0.76659274 -0.14831073 -H 16.64329715 12.50000015 18.27943017 -0.39646658 0.26731579 -0.41655456 -H 13.94033002 15.54235996 19.43893987 -0.25202190 -0.09362403 -0.34918748 -H 15.47584384 16.48251888 21.57984016 2.44335848 1.68434292 0.40559147 -H 13.77775007 16.65707934 21.30472996 0.08786202 -0.11598586 0.44123970 -H 14.53558013 15.26857985 22.23333005 -0.38724962 0.07511644 -0.78316662 -C 20.14044992 17.61843703 16.71057810 -3.90764160 2.91494710 1.01101588 -C 18.83638988 17.63194813 15.78542911 1.11776692 0.31452035 -0.67756750 -C 17.16307008 19.22720989 14.49209988 2.34399699 -3.36472202 1.18534634 -C 17.31971011 18.56551007 13.12012987 0.16204458 -1.55112449 -0.27370408 -C 15.92926205 18.87509994 15.33467003 0.30483663 -1.15888031 -1.26955010 -C 14.19282008 17.13380803 15.78455209 -1.45804846 0.70973836 -0.94097844 -C 13.58875006 16.51821789 14.42728991 -0.41733690 0.05825691 0.84094901 -C 14.17762008 16.10129116 16.87248404 0.11576817 0.07547566 0.18033479 -C 15.49693810 14.35857992 18.03997998 0.24888819 -0.76441359 -0.37835520 -C 16.62748703 13.38973015 17.60707487 -1.08972223 -0.24906074 1.99802194 -C 15.82885496 14.79556001 19.51392010 -0.55514644 -0.58315021 -0.11732423 -C 14.62803002 15.95686512 21.34306999 -2.19020442 -0.51660809 1.76374468 -N 18.41122008 18.92937991 15.42187986 -0.49586299 0.10904878 0.43756061 -N 15.52091602 17.55581215 15.44423006 0.68260457 1.90314982 -0.03251956 -N 15.34971810 15.45339011 17.06412207 1.05008134 -0.57753475 0.62913567 -N 14.70097009 15.36405002 20.08405000 1.65224940 -1.18703261 -1.46168388 -O 18.31803011 16.62578311 15.31251989 -0.11974099 -0.70978053 0.05202035 -O 15.35989286 19.81711001 15.82011312 -1.70517080 1.75894700 1.42945450 -O 13.13500995 15.88979093 17.51556401 0.09876781 -0.32923121 0.23668318 -O 16.92353514 14.48523984 20.03717007 -1.50587865 1.03288751 0.00802375 -42 -Lattice="33.57068 0.0 0.0 0.0 33.67394 0.0 0.0 0.0 34.49085" Properties=species:S:1:pos:R:3:forces:R:3 energy=-248.76233892 stress="4.8392536124566576e-05 5.050292143171935e-06 1.2562666149721913e-05 5.050292143171935e-06 1.619191646114925e-05 -0.0001108261833900304 1.2562666149721913e-05 -0.0001108261833900304 -2.1673278432100313e-05" free_energy=-248.76233892 dataset=MD22 pbc="T T T" -H 19.88044994 15.54024011 13.76116002 0.26855925 1.39592510 -0.26808476 -H 21.07067994 16.92729900 13.89241012 1.41697282 -0.11613515 -0.03331376 -H 19.92065016 16.88764187 12.50000002 0.51928755 -0.44642122 -0.46476138 -H 20.41325994 17.59212999 15.90998999 0.69627793 -0.92671257 -0.26492227 -H 20.08037005 19.21105012 16.88194387 -0.96910715 0.05886035 0.95988916 -H 17.73856905 20.64214004 15.71450999 0.49796620 -0.12236587 -0.45470545 -H 19.35978011 21.17394011 16.26136001 -0.40108539 -0.37964572 -0.51038147 -H 19.24098992 20.32954990 14.65572988 -0.47997390 0.44234178 0.29280993 -H 17.16142696 18.26575999 15.38155016 -0.55499128 -0.16253965 0.48890772 -H 15.07534994 18.59615993 17.30903510 -0.16428913 0.99704829 0.95789159 -H 13.49830984 17.90167802 16.01150001 0.74136861 -0.08666419 -0.54330656 -H 14.88303996 17.98507490 14.74085986 -0.69460658 -0.11622604 0.23187840 -H 14.29274991 16.32460316 15.44383994 0.77306515 2.57185117 0.59081540 -H 16.67419889 17.71536786 18.93287983 2.33545755 4.21744715 0.55469447 -H 17.02647417 14.94573007 19.58008994 -0.04653770 0.89680612 0.07832896 -H 17.83622885 15.59406016 21.85192014 -0.56933911 1.60419456 -1.06183435 -H 18.39445990 16.87751713 20.56719013 0.10650369 -0.54033919 0.43797572 -H 17.03720806 17.31948894 21.51812011 0.02711205 -0.43908244 0.77487904 -H 14.53832010 14.47663996 19.12977016 1.13852047 -0.38160456 1.55256350 -H 12.50000006 14.01426006 20.36691004 0.62258328 0.02824684 -0.47521025 -H 13.37288004 12.49999989 20.24143992 0.66065087 -0.68584892 -0.74861311 -H 13.39128013 13.46600993 21.67986012 0.48322548 -0.09217744 -0.16645022 -C 20.11132994 16.64318489 13.54376006 -2.00265308 -0.97669315 -0.11449535 -C 19.16238988 17.60794395 14.21629990 2.06969575 -0.20354911 2.38870036 -C 19.11481989 19.04700011 16.36091991 1.44701457 0.32872116 -0.47404573 -C 18.81674012 20.38108989 15.68024989 0.55061726 0.96077963 -0.15355569 -C 17.92171994 18.66255989 17.17091407 -0.18701911 -0.18941636 1.63106616 -C 15.53610013 17.78524095 16.79514006 0.40128205 -0.97100313 0.09523877 -C 14.48665986 17.50228590 15.66253987 0.50483999 -1.98675950 -0.35102289 -C 15.60839997 16.58299104 17.82888808 -0.90211259 -0.25050095 -0.34976694 -C 16.62101589 15.89609015 20.04467997 -2.05044675 -2.33670171 -1.00348362 -C 17.52609015 16.42432213 21.10169001 1.10328241 0.50201502 -0.06706162 -C 15.30535005 15.26177986 20.81958003 0.38671350 0.31727175 0.53193713 -C 13.48685015 13.51379999 20.57254001 -1.88593201 1.28988571 2.87513392 -N 19.58114014 17.95205491 15.50130998 -0.86831354 0.15349243 -0.84852520 -N 16.91739564 18.26544009 16.39828006 -1.69331612 -1.08165407 -2.02454201 -N 16.29798000 16.85671707 18.94432010 -2.10017088 -5.08177656 0.89508587 -N 14.64402008 14.26275017 20.19302994 -0.46987196 -0.04999080 -4.55677982 -O 18.21472987 18.16668014 13.70915989 -1.84723954 0.44336501 -0.93546346 -O 17.86276009 18.74385013 18.41423092 0.66693530 0.87406132 -0.06962078 -O 14.95978992 15.53534998 17.61446330 0.37843518 0.11934400 -0.06604746 -O 15.08581996 15.55009008 21.99084998 0.09063895 0.42215093 0.66819808 -42 -Lattice="33.08634 0.0 0.0 0.0 33.16839 0.0 0.0 0.0 34.77693" Properties=species:S:1:pos:R:3:forces:R:3 energy=-249.17853623 stress="-6.416851841756697e-06 0.00012630069455074153 1.801260836373328e-05 0.00012630069455074153 0.00019032832962431902 5.0231091226268876e-05 1.801260836373328e-05 5.0231091226268876e-05 -5.5723407045735864e-05" free_energy=-249.17853623 dataset=MD22 pbc="T T T" -H 19.18602015 16.27422711 12.49999993 0.25051797 -0.16048428 -0.09987786 -H 20.46295006 15.73196606 13.62160009 -0.24754978 0.24435146 0.08517729 -H 20.58633994 17.32867510 12.84214997 -0.51476076 -0.13722090 0.55717137 -H 20.57262003 17.92506995 15.51990994 -0.72811740 -0.45923628 -0.70483840 -H 19.66244988 19.31008009 16.92244510 -0.16604522 -0.45334509 0.49798339 -H 17.61329506 20.66839001 16.40899016 0.35446038 0.18921696 -0.27223943 -H 18.97220001 20.64122012 15.17534012 0.18717805 0.88638322 -0.72949940 -H 17.45196706 19.64243996 14.98905993 -0.56070308 0.31705684 -1.10441221 -H 16.90960585 17.22291504 15.61349988 0.45717843 -0.16776987 -0.95634761 -H 15.29376992 17.79681011 17.93482413 0.53825367 -1.39591423 -0.41985141 -H 13.80349995 16.02807387 16.49647987 -0.60994775 -0.54510754 -0.29852319 -H 13.90968990 17.78022990 16.26525989 -0.97406619 1.29217186 -0.41388576 -H 14.95178984 16.71824604 15.32833009 0.16634518 -0.48526055 -2.60868159 -H 16.58322399 16.90360693 19.37109013 -0.17457037 -1.10890933 0.11796417 -H 16.69579629 13.88659989 19.87091008 1.01583977 -0.33993380 -0.39956795 -H 17.89607011 14.86238009 22.10906983 -0.22260022 -0.66010854 0.49382682 -H 18.51116999 15.47429211 20.63601993 0.68192298 0.75174507 0.04248130 -H 17.33880814 16.41283847 21.65453014 -0.40322040 1.25082733 0.11962220 -H 14.71168988 13.50786000 19.57008998 -0.08168058 0.03729931 0.91669882 -H 12.50000006 14.17495990 20.46891991 -1.12774364 1.19133123 -0.10600334 -H 12.88882014 12.49999999 20.29273998 -0.86784311 -1.06252084 -0.56033397 -H 12.87721015 13.11352996 21.93936015 0.12633190 0.64970042 -0.89601746 -C 19.86190989 16.60811704 13.29903989 0.71270626 -0.89026293 -0.99300692 -C 18.93156999 17.15533610 14.33153008 3.20024736 2.10545737 0.62735558 -C 18.83102986 18.91308000 16.32978013 0.16519118 -2.25107921 -1.13592249 -C 18.16836010 20.10887012 15.63391011 -0.17675929 -1.37964746 1.30343840 -C 17.75087997 18.18486999 17.23472002 0.19294718 -0.14203448 -3.64317181 -C 15.57220007 16.92284294 17.22656205 -1.02719845 1.80833839 0.45222559 -C 14.41165997 16.86088505 16.19861998 1.48253967 -0.42802831 2.26478715 -C 15.66170987 15.63462413 18.01841396 1.35705152 -1.37614703 2.49278763 -C 16.58210501 14.85348997 20.33082002 -2.47542075 2.56570158 0.94809835 -C 17.62459206 15.47232788 21.26342009 0.74220433 -1.91375313 -1.62574070 -C 15.24249998 14.62177991 21.20877997 -0.78697267 -0.45585592 -0.34681260 -C 13.07408015 13.38002007 20.85883989 0.98649869 -1.22725203 1.55276804 -N 19.55906996 17.92229011 15.32184002 -1.20849875 1.06534881 1.18387853 -N 16.84693403 17.31833088 16.61233017 0.29135717 0.67772942 1.88042884 -N 16.28920984 15.90664008 19.21898001 0.17266529 -0.57609866 0.86426624 -N 14.47720004 13.58467003 20.59131001 1.69100841 1.94526804 0.01854249 -O 17.73197014 17.12347886 14.14944016 -1.94026103 -0.18735600 -0.16017963 -O 17.68134109 18.62655984 18.34571808 -0.72095868 0.31773150 3.38127856 -O 15.31563999 14.44901008 17.76010345 -0.21696822 1.49052117 -0.57617944 -O 14.95325986 15.20985016 22.27693007 0.45944097 -0.98285353 -1.74968759 -42 -Lattice="35.20922 0.0 0.0 0.0 30.89832 0.0 0.0 0.0 32.41178" Properties=species:S:1:pos:R:3:forces:R:3 energy=-248.8453476 stress="0.0001714688233703129 -0.00016937140791912375 -0.0001516346243266815 -0.00016937140791912375 -8.552235017109545e-05 -3.0264828091042888e-06 -0.0001516346243266815 -3.0264828091042888e-06 -0.00016009542685245507" free_energy=-248.8453476 dataset=MD22 pbc="T T T" -H 20.73182990 13.73176989 19.54303993 1.33212676 0.64295508 -0.64480067 -H 21.62475015 15.16328411 19.91178000 0.18099521 1.37337753 0.90988516 -H 22.60692015 13.80221991 19.23987991 -1.98040012 1.07523187 -0.46480377 -H 20.27607999 16.46167014 18.62677998 0.20846875 -0.62058065 0.29157776 -H 19.65248985 17.75716007 17.05610901 1.99998617 -0.12461706 0.20598613 -H 22.70921983 16.91830003 16.03241113 -1.30279442 0.75872718 0.14945164 -H 21.68180000 18.39831998 15.66340496 0.10956700 1.54741974 -1.49386752 -H 22.31697996 18.09905987 17.29303004 0.43340490 0.69326811 0.46888328 -H 19.68203989 14.79538214 15.90669102 0.67264759 -0.64115203 0.81343153 -H 18.10560516 16.03440199 13.81398004 -0.57708728 0.66610475 0.07969332 -H 19.76257007 13.50280005 13.52327004 0.68734028 0.24376022 0.61919584 -H 18.56825889 14.02787992 12.50000000 -0.54996334 0.08445614 -0.13372170 -H 19.80614007 15.19036494 12.68483984 0.49498982 -0.56684926 0.54316167 -H 17.54280197 15.41623321 16.60596805 -0.68126488 -1.19486965 -0.65949653 -H 15.24697000 13.48144004 16.26535362 -0.28768226 -0.23161783 -0.37348704 -H 15.59025989 13.40396992 18.92761996 0.88540518 -0.00092825 -0.66606324 -H 16.81086989 12.50000002 17.98506984 -0.09052567 -0.49159316 -0.69253707 -H 17.20523006 14.07174997 18.53004994 -0.01385169 0.43557647 0.15779722 -H 14.28070999 15.27320704 15.35189502 -0.18352695 -0.16238548 -0.09939434 -H 13.29281991 17.52499009 15.10759998 -0.43961250 -0.76416505 0.54030187 -H 12.50000017 16.95371013 16.84629686 0.24855846 0.35027760 -1.69364262 -H 13.98164992 17.89438012 16.78056901 -0.75043014 -1.55287740 -1.43049898 -C 21.59996990 14.41571007 19.16825992 -0.16141880 -3.10730384 0.38716338 -C 21.26765014 14.88790190 17.75953992 1.60569591 -1.03630632 1.35809351 -C 20.52674006 17.04641992 16.73848491 -0.70065019 1.67379200 -1.37249285 -C 21.93057004 17.68676999 16.37870994 -0.34528542 -2.59847477 1.71259476 -C 19.80542990 16.76194990 15.43167889 1.14435200 -0.87194922 0.71243983 -C 18.44325700 15.14955413 14.33408993 0.65651344 -1.37006237 -1.57131251 -C 19.24548993 14.42472991 13.26146000 -0.63222551 0.05986791 -1.72903788 -C 17.27988910 14.31802998 14.82932994 1.44638656 2.95632907 2.94683607 -C 15.78427995 14.17325003 16.90065109 2.43146505 -0.08942004 0.29751702 -C 16.38681005 13.48756996 18.11123010 -1.80916242 -0.07773094 2.21040479 -C 14.98789985 15.43139439 17.24737805 0.08704268 1.27243018 -0.10802826 -C 13.37825015 17.08553008 16.12552110 1.59610676 0.62560409 3.45436760 -N 20.51479991 16.02760096 17.74076994 -0.01502462 0.18921498 0.05073713 -N 19.29132987 15.54126542 15.38312215 -0.79392091 -0.05329973 -0.02343147 -N 17.02258997 14.60730190 16.17159672 -0.78217935 0.67393786 -0.53505250 -N 14.13411993 15.77859912 16.21655996 -0.17442123 1.21565996 0.01440854 -O 21.73946003 14.22981991 16.81935586 -0.86767627 0.99394733 -0.54338410 -O 19.67269008 17.60028992 14.55961013 -0.30381328 1.29969163 -0.86679582 -O 16.68946005 13.55680012 14.13715985 -2.18534563 -2.44995639 -1.80559791 -O 15.22030007 16.12836100 18.26292987 -0.59278963 -0.82549025 -1.01648128 -42 -Lattice="30.66831 0.0 0.0 0.0 34.38484 0.0 0.0 0.0 36.45179" Properties=species:S:1:pos:R:3:forces:R:3 energy=-248.99757303 stress="0.00019984958327510757 -7.094850126026755e-05 -3.147563092939123e-05 -7.094850126026755e-05 -3.185782974071469e-05 -9.672701373124418e-05 -3.147563092939123e-05 -9.672701373124418e-05 0.00014784579735143267" free_energy=-248.99757303 dataset=MD22 pbc="T T T" -H 16.00752988 18.08206000 22.78187009 -0.01475244 0.71186488 -0.47896332 -H 14.98382905 17.29105498 23.95178993 0.00277655 0.01900006 -0.19389524 -H 14.07681992 18.08692992 22.69502005 0.46081781 0.87623027 -0.14700998 -H 16.85896988 16.41035504 21.87522987 1.89943965 0.58688054 0.61473065 -H 17.51595991 14.66466009 20.52177017 -1.28659959 -0.55732012 0.69798329 -H 16.02540491 12.49999997 21.03170993 -0.82034433 0.48321438 0.65086329 -H 16.72839004 13.14343007 22.49109999 0.74842108 0.03403235 0.39240582 -H 15.06445083 13.52958008 22.39022987 0.33687093 -0.18292428 -1.36417529 -H 15.54205210 16.40995892 19.26621013 -0.03520039 1.11703068 0.41055321 -H 15.42579988 14.91950987 16.79013991 -0.18905360 0.54193350 1.29122345 -H 13.05700998 15.31170989 16.05949003 0.98782389 0.48573093 -0.15644757 -H 13.08541006 14.34380002 17.41905686 0.38078682 0.39728167 0.42453695 -H 12.59122000 16.06264316 17.56139308 1.16658270 -0.45231479 -0.02544211 -H 15.22156397 16.49546405 15.18255000 0.64487278 0.59064632 -0.07217712 -H 15.94427803 19.12222995 16.05780012 0.29654677 1.58322469 1.08861657 -H 17.17314985 19.51634004 13.58559999 0.03734066 -0.19790220 0.99603823 -H 18.16831013 18.59330996 14.91929007 -1.82831157 -0.00382633 -1.25240012 -H 17.13874000 17.79819217 13.50506013 0.23344234 0.47540040 1.15009529 -H 15.03834934 20.99950983 14.64259984 1.00957862 0.05721744 0.65110580 -H 12.49999987 20.34465983 13.61740017 0.19505951 0.06379629 -0.54997436 -H 12.94162997 21.88484003 14.21608984 0.86245481 0.06849370 0.02757639 -H 13.45513003 21.44220983 12.50000007 -0.10301730 -0.27478291 0.90170341 -C 15.04154467 17.60899715 22.88868987 -1.36099682 -2.89017223 0.37280498 -C 14.90608305 16.27425915 22.01540997 1.44953782 1.06392656 -1.47652689 -C 16.41648996 14.61800984 20.86759996 -0.66152595 -0.90134205 -0.61668407 -C 15.97591085 13.36350990 21.74550014 1.07916799 0.43520383 -0.07722377 -C 15.62073502 14.41669004 19.53648011 -0.27305568 -0.17099621 -2.37294717 -C 14.86282509 15.64809987 17.48071397 -0.14196279 -0.49451522 -2.07153406 -C 13.38456011 15.37484011 17.11797091 -2.12647686 -0.47365735 0.54130779 -C 15.25650591 17.09569613 17.04070186 -0.37713011 -2.45800309 0.74815835 -C 15.88080290 18.55728015 15.17267010 -0.22835741 -0.51545750 -1.72313068 -C 17.17254998 18.63381014 14.28433998 0.79599721 -0.66276782 -0.18234523 -C 14.64378190 19.06750991 14.25259011 1.38602236 -2.59031105 1.10126432 -C 13.32386997 21.08283014 13.56026017 -0.41224121 -1.41320940 -0.66455015 -N 16.14389008 15.92018195 21.42767005 -1.78588728 -0.12781853 0.83559593 -N 15.18994831 15.55988006 18.88541213 0.49389330 -1.40227117 0.20358656 -N 15.65775290 17.22838585 15.77487008 -0.55203686 -0.21684835 -2.68107677 -N 14.53937808 20.35538000 14.06913007 -1.30528213 4.22844445 -0.14950852 -O 13.88943992 15.73139990 21.60827992 -0.62967871 0.09625796 1.11843691 -O 15.48468304 13.30590016 18.97615996 0.25180022 0.62223040 0.98789853 -O 15.24868211 17.94075000 17.89794991 0.30879529 2.63250647 1.43851016 -O 13.93153003 18.25824001 13.68486988 -0.89611804 -1.18410716 -0.38898347 -42 -Lattice="35.67862 0.0 0.0 0.0 33.51304 0.0 0.0 0.0 32.29446" Properties=species:S:1:pos:R:3:forces:R:3 energy=-248.92657973 stress="0.00016965592711262712 2.9024827473003656e-05 -5.840785515474176e-06 2.9024827473003656e-05 1.453209321477574e-05 -2.811613240087544e-05 -5.840785515474176e-06 -2.811613240087544e-05 3.202402864571871e-05" free_energy=-248.92657973 dataset=MD22 pbc="T T T" -H 12.54427990 17.55498594 17.41543506 0.38297124 -0.56669097 -0.18688223 -H 12.49999988 19.12468010 18.03518997 1.21862868 -0.04887089 -0.69232825 -H 13.71303014 18.07055490 18.66669005 0.41505448 -0.41141945 0.46433751 -H 14.21004010 16.82348509 16.03120214 0.37950932 0.88617497 -0.43959087 -H 15.21326010 16.73454014 14.10027989 0.47152655 -0.27197108 0.28922914 -H 15.62642994 19.71815012 13.90284996 0.18262325 0.16318126 -0.13563323 -H 15.64741004 18.49860993 12.49999994 0.50925230 0.11271969 1.64787753 -H 14.16428013 18.80903016 13.30054989 1.83253377 -0.15262515 1.09118358 -H 17.05658601 19.55684985 15.72362809 0.50452806 -1.76283382 -0.54044975 -H 19.37776995 18.36696400 14.58781998 1.12199331 -0.80163117 -0.59729326 -H 18.71241899 21.01304003 14.80434013 0.05648097 0.29819135 -0.16418246 -H 19.73384008 20.80561007 16.30092709 -0.22213562 0.41751239 0.19722308 -H 20.51418003 20.51702995 14.72922999 -1.40595952 -0.07699918 0.41300951 -H 19.11609011 16.46696097 16.01086212 1.39505652 0.93384377 0.97387451 -H 19.25661000 16.81920815 18.89606016 0.24890136 1.45378542 0.53190298 -H 17.93131517 14.95444006 18.92218993 -0.47110688 0.59879029 -0.05029928 -H 17.45827590 15.75328000 17.32043800 -0.48918577 0.05483587 0.05714194 -H 18.50540807 14.30425994 17.51605297 0.13097104 -0.18670516 -0.91319337 -H 21.07372996 14.72220005 16.80067384 -0.55302338 0.67673976 -2.19303073 -H 22.22402009 13.10060995 18.94049992 -0.32564013 0.06332119 -0.18788788 -H 21.90925010 12.49999997 17.30666699 0.50293877 0.19696566 -0.22622984 -H 23.17862012 13.82459014 17.73214005 0.16655686 -0.17478894 -0.68973956 -C 13.25239989 18.32959998 17.72599990 -1.79326837 0.61205095 0.15020576 -C 14.32490991 18.72369992 16.72582788 0.02543683 -1.30127581 -0.23419461 -C 15.56457998 17.65350389 14.59128001 -0.61600644 -0.65596711 0.67445423 -C 15.32265004 18.72273006 13.58274986 -2.90625528 0.97555270 -2.82300011 -C 17.08385090 17.55231395 14.88601992 -0.32237094 3.12647563 0.98331854 -C 19.06809987 18.90524006 15.45264011 0.99596834 1.58327618 0.96909613 -C 19.51490002 20.46179007 15.29057004 0.83135259 -2.27467982 0.06747044 -C 19.68629012 18.28402191 16.85707902 -0.85926267 -1.60433013 -3.82398257 -C 19.48874010 16.20098003 18.06695997 0.15069593 -3.24968267 -0.64147832 -C 18.23429908 15.27831008 17.91038996 0.83031006 -0.26625941 0.90647436 -C 20.60972987 15.20677984 18.62734991 0.06217383 2.21046738 0.08529906 -C 22.17734996 13.40360000 17.87483990 -0.00128890 -0.31580987 1.70092127 -N 14.65260983 17.73646810 15.79873499 -0.52993061 -1.27877913 0.15652082 -N 17.63772687 18.72522008 15.37350996 -1.75806684 1.64386958 1.13103029 -N 19.79612996 16.85173792 16.76987591 -1.89385934 0.75759341 0.29886903 -N 21.14237991 14.38957006 17.71036002 0.25139227 -0.99999936 0.42471386 -O 14.92748006 19.76863986 16.83660111 0.84863301 1.71547832 -0.32026907 -O 17.84203299 16.64386692 14.61610993 0.38407187 -2.39717763 -0.77265920 -O 19.97530014 18.97695998 17.78347015 0.47310520 0.83273833 1.62504186 -O 20.97608008 15.29044984 19.79446006 -0.22530571 -0.51506737 0.79312915 -42 -Lattice="33.3688 0.0 0.0 0.0 31.63783 0.0 0.0 0.0 31.54383" Properties=species:S:1:pos:R:3:forces:R:3 energy=-249.24585721 stress="-0.0001695796995616727 5.610422024203338e-05 -5.820406364027254e-05 5.610422024203338e-05 -4.565452338424236e-05 -6.12754416245193e-05 -5.820406364027254e-05 -6.12754416245193e-05 1.5448109577108617e-06" free_energy=-249.24585721 dataset=MD22 pbc="T T T" -H 19.52585009 19.12876005 16.24933812 0.46404463 1.00529617 0.04781080 -H 17.85139002 19.00337997 15.86953085 -0.22143546 0.27228342 -0.58063468 -H 19.11550995 19.13782999 14.47868011 -0.16079808 0.87004690 -0.57399416 -H 18.31473016 17.34476008 13.61814014 0.29981734 -0.56350682 0.93471073 -H 18.37185988 15.53840388 12.81373999 -0.10887196 -0.86458786 -0.47042251 -H 20.47745986 14.04430988 14.46066985 -0.07965103 0.81511215 -0.83481123 -H 20.59804002 14.56930013 12.69644993 -0.40260061 -0.29610627 0.24274341 -H 20.86880014 15.73809268 13.93242015 0.40608457 -0.03724374 0.30652145 -H 18.72867012 15.03101313 16.49575600 1.00258533 0.65406184 -0.15359218 -H 16.75646927 12.70316993 16.54474388 1.05003129 -0.35747542 -0.67496361 -H 18.91692989 13.82364994 18.34650001 -1.19534186 -0.89408489 -0.66257935 -H 17.41060987 14.18456988 19.04383000 -0.50831263 -0.18915064 -0.19575661 -H 17.68032988 12.50000001 18.62809998 0.11448805 -0.90148983 0.45208180 -H 16.50593498 16.22177088 16.45419006 0.75113399 -0.09871713 -0.31153848 -H 13.81535992 15.87662398 17.38006992 -0.93408226 -0.52138891 0.67141942 -H 14.86710011 17.99832995 18.15485011 0.63475843 0.01036297 2.07723305 -H 15.54846999 18.24315012 16.56950011 2.02200271 0.54486804 -0.87117508 -H 13.96165007 18.55102006 16.82366010 -0.41224880 -0.35721643 0.01625194 -H 14.58991016 14.68150590 14.52934013 -0.30569932 0.82723352 0.88461609 -H 13.73033989 14.71481105 12.50000000 0.32903346 -1.14232017 -0.50955460 -H 12.49999986 15.81456796 13.09103012 -0.74892909 0.47981048 -0.78155183 -H 14.16070998 16.48512386 12.58741994 -1.14030204 -1.13126610 0.27873490 -C 18.85112995 18.81681991 15.46252081 0.47938308 -1.59559968 2.21439622 -C 19.13378004 17.32608997 15.51268686 0.04200482 -2.45086190 -2.53945791 -C 18.83135994 15.33069298 13.77558013 -0.66862572 0.57298517 1.42701193 -C 20.25728985 14.86401695 13.70720004 1.16446779 -0.85618530 0.24267623 -C 17.85554010 14.42608010 14.60551501 1.64563607 1.68674353 1.61105529 -C 17.15244013 13.66418990 16.89209003 0.34309120 1.13041713 0.11564200 -C 17.81186001 13.49766988 18.27808996 1.27735310 1.66757015 0.46236077 -C 15.78767190 14.33403015 17.03320987 0.11483384 1.56701180 0.66083296 -C 14.44706000 16.40078500 16.70630002 1.35820017 1.46761135 -1.57002167 -C 14.75785000 17.86117995 17.12979014 -2.29430128 -0.88079503 -0.78832495 -C 13.83563013 16.52997997 15.25875997 0.61185880 -1.34070274 1.51601109 -C 13.55318993 15.60583358 13.04134985 0.62557360 2.54171248 0.45508567 -N 18.73518004 16.70184996 14.32503012 -0.92599547 2.18099274 -0.70577430 -N 18.09405995 14.42960993 16.01107906 -2.50032440 -2.56823457 -1.91215243 -N 15.69912211 15.65207480 16.60764007 -1.03737429 -1.01829353 0.77537178 -N 13.93023001 15.47468908 14.43564991 1.31473470 -2.03687877 -0.80820910 -O 19.73856985 16.61015815 16.32827214 -0.13389866 1.15593430 1.06167286 -O 16.91656109 13.89399001 14.05235989 -1.06269021 -1.05060214 -0.15800259 -O 14.85541002 13.74041999 17.58668012 -0.04207815 -0.06919688 -0.43796692 -O 13.28896009 17.55923009 14.93292199 -1.16755565 1.77185064 -0.91375622 -42 -Lattice="32.87854 0.0 0.0 0.0 32.76143 0.0 0.0 0.0 33.32021" Properties=species:S:1:pos:R:3:forces:R:3 energy=-249.30130652 stress="-3.424521946438329e-05 1.6354950921026447e-05 3.380413825596624e-05 1.6354950921026447e-05 -8.341687069011562e-05 3.5227389581941406e-06 3.380413825596624e-05 3.5227389581941406e-06 -1.7322684427976395e-06" free_energy=-249.30130652 dataset=MD22 pbc="T T T" -H 19.53904001 17.01881986 20.03286995 -0.01357322 0.18149499 0.24230501 -H 19.66176015 16.92431296 18.19451000 -0.87237404 -0.05280971 1.45893944 -H 20.14763001 15.66464515 19.06218993 2.12564540 -2.34809322 0.62193648 -H 19.04412987 13.99126993 18.63298997 -1.15983589 0.76196631 0.35451139 -H 17.45776004 12.50000011 18.53829993 0.17121077 -0.90866552 -0.60508429 -H 16.55921387 13.13441996 20.82020985 0.41415126 -0.20033404 -0.70254200 -H 15.81199184 14.50797993 20.17646007 -0.41137311 0.69184902 -0.39985291 -H 15.25568004 12.87063016 19.66769011 -0.39122263 0.16197318 0.21199915 -H 15.31173992 15.41272810 18.06269991 -0.29544403 -0.26545765 -0.42165968 -H 14.33485998 14.23610003 15.44855984 -0.09907190 -0.42428946 -0.34369969 -H 12.55552994 15.11369913 17.16276403 -0.15529316 -0.81019805 0.25694516 -H 13.48717001 16.55211396 17.30250899 0.15559817 -0.22968828 -0.00072082 -H 12.50000006 16.33330888 16.01242309 -0.75319462 0.57722293 -2.12008149 -H 16.41289385 16.78732694 16.48553042 0.96665017 -0.64769010 2.21839156 -H 16.12212393 18.28053984 14.07226990 -0.25556495 0.23888209 -0.64807838 -H 15.67447998 19.98550003 15.90876592 -0.58547873 -1.01032882 0.40253485 -H 17.09341288 19.16817016 16.86387108 -0.58151725 1.07888499 -1.22138798 -H 17.13126693 20.26142989 15.37234986 2.36393335 1.76942901 -0.97446567 -H 17.48063989 16.68131291 12.94064993 0.76651463 -0.12141944 0.88777044 -H 19.38402000 15.61547909 12.50000015 0.40567831 -0.30638841 -0.94581901 -H 20.37853994 16.88919893 13.44819003 -1.26108787 -0.89243952 -0.34573168 -H 19.77589997 15.39990888 14.15939992 -0.04078268 -0.72170110 1.01457114 -C 19.40816994 16.35773810 19.18565996 -1.09072888 2.83507676 -2.37904740 -C 18.04326996 15.77078104 19.02270015 -1.02012742 -0.66058115 -0.61285677 -C 16.99905213 13.46050004 18.58986995 -1.24861712 2.63021544 2.01730527 -C 16.11370505 13.51958004 19.87457996 -0.00191495 -1.30346463 0.07390522 -C 16.22494894 13.81719011 17.29020816 1.69860225 -1.13172031 -1.49156345 -C 14.45477985 15.12974306 16.03715602 1.26831861 1.39081470 1.05219295 -C 13.17864995 15.77067293 16.57450771 0.94733761 0.09758636 2.31702196 -C 15.14174012 16.22508707 15.11451007 0.13245375 -0.90786791 1.15226660 -C 16.69447882 18.17209001 14.98213988 -2.29239331 0.68890128 1.12498056 -C 16.65180412 19.48979010 15.85189798 -0.07804116 -2.72630901 1.02530608 -C 18.03745999 17.58154001 14.69382010 1.98553248 0.94055587 1.81914253 -C 19.50540987 16.12898600 13.43022011 1.00943135 1.69101457 -0.24136678 -N 18.09775989 14.41504001 18.80075989 1.84571839 -0.84910444 -0.51812387 -N 15.30806016 14.77106011 17.24925696 -1.92431262 1.74356317 0.65263906 -N 15.87632199 17.19586000 15.78283485 -0.53749433 0.03578558 -2.41090558 -N 18.22990992 16.75891098 13.66578999 -1.48485624 -0.26337501 -1.51188741 -O 16.94977312 16.38863901 18.98924999 0.93311934 -0.09321286 0.39146619 -O 16.59371201 13.27138993 16.23830213 0.10151047 -0.87129037 -0.20683932 -O 14.93306003 16.18794707 13.91731993 -0.27503958 0.37676725 -1.14245083 -O 19.00019987 17.82150012 15.46953991 -0.46206660 -0.14555448 -0.05196603 -42 -Lattice="33.56901 0.0 0.0 0.0 34.48661 0.0 0.0 0.0 33.79682" Properties=species:S:1:pos:R:3:forces:R:3 energy=-248.89930074 stress="0.00025299648287066057 2.9894538079131607e-05 3.150177036961043e-05 2.9894538079131607e-05 0.00013797951931767446 6.895731005289176e-05 3.150177036961043e-05 6.895731005289176e-05 7.204030972713094e-05" free_energy=-248.89930074 dataset=MD22 pbc="T T T" -H 14.34035008 21.98660989 13.77400011 0.50228713 -0.39181576 0.28742152 -H 15.43908996 21.38256002 12.49999992 -0.02529267 -0.37446052 1.56805700 -H 16.15714284 21.92675010 14.09102983 -0.44636219 0.07997276 -0.32893564 -H 13.57951988 20.38816000 15.21390991 -0.05922705 -1.03229380 -1.04010900 -H 12.49999994 18.43145010 15.26220996 1.31061900 -0.65604742 0.40599959 -H 15.11366997 16.86345603 14.69343010 -0.04769550 -0.03563666 -0.75010352 -H 13.47059986 16.24091995 14.89568987 0.01891199 -0.13270113 0.53781438 -H 13.70257985 17.01907410 13.47661987 0.46225012 0.49498367 -1.04134936 -H 14.50653984 16.31484993 17.07528295 -0.09568041 -0.96574384 -1.06806011 -H 15.37321984 18.51501012 18.88455989 -0.11331415 -0.85466051 -0.56245158 -H 14.86960984 16.93282584 20.61097006 0.79047242 -0.73444117 2.02425875 -H 13.36481015 17.42459042 19.91936005 0.70348612 0.04339783 -0.56714683 -H 13.92492016 15.78182006 19.39992016 1.05451715 1.58054618 1.10338790 -H 17.73990991 18.16232591 19.54616001 -0.24178383 0.44006055 0.24604753 -H 19.19802988 16.55157396 17.90564784 0.45850109 -0.53745571 1.46904681 -H 21.06901006 17.68021517 19.84419998 0.98793506 -0.66093000 0.52449574 -H 20.20016989 18.59186009 18.66079993 0.15760355 1.00632901 -1.55888179 -H 19.46444999 18.33218695 20.17487009 0.65282171 0.68889073 0.84754805 -H 18.44871989 14.44255015 18.49075495 -0.32001083 -0.86385329 0.59363271 -H 19.64342014 12.54886005 20.34319008 -0.78312087 0.33140639 0.59061639 -H 18.31760001 13.50140987 21.29682008 0.29687088 0.01076101 0.61766119 -H 17.85683010 12.50000011 19.86149009 1.09162297 0.58889093 0.69261643 -C 15.28088996 21.40254984 13.64549987 0.84417741 0.25948175 -0.66592297 -C 15.27200995 19.98230985 14.27544995 -3.52547638 1.30865021 -1.63549509 -C 13.65363992 18.34393792 15.22739011 -1.61705545 -0.20429168 0.42266204 -C 14.05623004 17.07633187 14.48836012 -0.30458261 -0.39451152 1.12406816 -C 14.18306014 18.37693988 16.69544185 -1.19748609 2.61277719 0.58129878 -C 15.23015007 17.41684335 18.65607987 0.55420606 0.70842750 -0.52361630 -C 14.30879991 16.84825502 19.73561012 -1.74205167 -1.44193491 -2.07068858 -C 16.64170713 16.71019098 18.51682784 1.83096124 -0.66178296 1.68533654 -C 19.19784995 16.70090201 19.05153984 -0.94960227 1.23312203 -2.37960537 -C 20.11817994 17.88545189 19.42916016 -2.25642514 -0.94536695 0.79085711 -C 19.36590010 15.48790000 19.91251991 0.18331138 -2.39229237 1.56966943 -C 18.68411015 13.13245005 20.35129017 -0.51294789 -0.31408647 -3.03525733 -N 13.92020002 19.61384008 14.56590996 0.80835352 1.77109507 1.30225863 -N 14.64147014 17.26589994 17.31089309 0.44930497 1.87386761 1.40413066 -N 17.76876012 17.19795994 19.25887015 -1.39601294 -0.34129297 -1.10322366 -N 18.86733014 14.29986008 19.42351000 0.22931130 1.12026565 -0.02622236 -O 16.15526196 19.18258985 14.26775002 2.49086348 -1.25068137 0.19534300 -O 14.11018987 19.51187007 17.30591583 0.52075920 -2.29217956 -1.21077241 -O 16.79416213 15.63750015 17.90872301 -0.74087080 0.52132071 -0.34196604 -O 19.83614017 15.50918996 21.07184006 -0.02414901 0.80421379 -0.67442038 -42 -Lattice="33.32824 0.0 0.0 0.0 33.06801 0.0 0.0 0.0 31.79614" Properties=species:S:1:pos:R:3:forces:R:3 energy=-249.1756237 stress="-6.661171347433009e-05 0.00012401559692013701 -2.8451657206955546e-05 0.00012401559692013701 -0.00011790656382545063 -1.3844228977030394e-06 -2.8451657206955546e-05 -1.3844228977030394e-06 0.00020558332690907282" free_energy=-249.1756237 dataset=MD22 pbc="T T T" -H 16.43592054 13.10718994 18.22779989 0.10215117 0.19478191 0.05805106 -H 17.15958395 12.50000010 16.67938892 0.86721208 -0.44835088 0.55115341 -H 16.01388704 13.51064016 16.51725404 -1.77568567 0.87370227 -0.37279467 -H 17.79077015 14.99462002 19.09556011 0.09436060 -0.12065158 -1.59698044 -H 19.17050997 16.82114610 19.29614002 -0.66466095 -0.64248330 -0.96272637 -H 20.68972013 17.38091113 17.50441004 0.70010084 0.72929436 0.01967612 -H 20.82823996 15.71558994 17.89932986 1.46278442 -1.80614873 1.12074272 -H 20.10307011 16.17643003 16.37896372 -0.14486703 -0.02180001 0.54759188 -H 18.22942012 17.14047792 15.81884006 -0.67135543 0.99291698 0.36602036 -H 16.86535091 19.49655016 16.82115805 -0.45615245 1.20576937 0.22852271 -H 18.84108997 20.34082010 15.53752912 -1.25400839 -0.21330900 -1.00309493 -H 18.34385996 19.25036015 14.05496986 -0.28098482 0.89177669 1.33177116 -H 17.22474299 20.56800990 14.49891997 0.33838074 1.16545907 -0.22110551 -H 16.19872112 16.70520999 15.36058010 0.02367861 0.35708344 -0.69634913 -H 13.49914002 17.34566393 14.53138001 -0.37659805 0.36337188 0.08298867 -H 15.09046016 15.11127999 13.40540016 1.50990924 -1.09094946 -0.25516039 -H 13.38858991 15.22778984 13.29958992 0.07783561 0.16756274 0.00972069 -H 14.37253987 16.48958805 12.49999998 0.19431525 -0.38734610 0.40870891 -H 14.47140010 17.43104587 16.95772692 -0.56222924 -0.93015147 0.19188203 -H 14.19920003 16.19225307 19.16806008 -0.45575924 0.29132729 -0.33893418 -H 12.50000004 16.63497288 18.45760999 0.78977376 -0.88524918 0.30564498 -H 13.37603016 14.95287001 18.16275007 -0.72810906 0.48927924 0.53783794 -C 16.78388503 13.36993016 17.22738903 1.84724084 0.22996432 -0.64552025 -C 17.75411009 14.57929012 16.98213014 -1.48698757 0.24051909 0.42248937 -C 18.89161992 16.58069207 18.21704007 0.37008790 -0.29710394 -0.17904015 -C 20.21802988 16.41852093 17.45869991 -1.64942870 1.39534979 -1.48801604 -C 18.18985017 17.90175014 17.74035997 0.29678630 -2.53254216 -2.90653964 -C 17.08161786 19.01768999 15.88183012 1.00096962 -0.01033799 -1.23306194 -C 17.96801007 19.91192008 14.93174015 -0.12269980 -1.59189955 -0.07658522 -C 15.68300694 18.63103997 15.31287985 0.22719225 0.22038933 0.90411282 -C 14.27894984 16.58856490 14.62586987 -0.26757918 1.75169628 1.00935680 -C 14.31771992 15.82002401 13.38880989 -1.48841499 -0.08240908 -1.73228614 -C 13.91076011 15.80513513 15.87106109 -0.18706990 1.25947565 0.34740078 -C 13.46039994 16.04747305 18.35082011 0.76400375 0.00429221 -2.10726999 -N 18.08575008 15.29871014 18.13477010 0.21855504 0.58988659 0.66414046 -N 17.88054010 17.96760012 16.37205760 1.39508008 -3.35966830 1.13529833 -N 15.50060315 17.32146609 14.90492997 1.61377775 0.25495131 0.56393437 -N 14.07233009 16.46945591 17.01174602 0.81003261 2.54588534 2.83094322 -O 17.96756014 14.94751993 15.79382699 0.28732556 -0.15629941 1.68137383 -O 18.01286988 18.82865010 18.47031000 -0.56158719 2.15324706 2.35972285 -O 14.84138989 19.52793005 15.44466690 -0.61592642 -0.47262188 -0.94110141 -O 13.38013987 14.72828994 15.88690097 -1.24144992 -3.31866020 -0.92251910 -42 -Lattice="35.55686 0.0 0.0 0.0 34.12661 0.0 0.0 0.0 32.39974" Properties=species:S:1:pos:R:3:forces:R:3 energy=-248.35369171 stress="-3.653383106462566e-05 -0.0001929581957360191 5.7727568109075236e-05 -0.0001929581957360191 -7.52779303069456e-05 7.279122569006595e-05 5.7727568109075236e-05 7.279122569006595e-05 -1.485642075348401e-05" free_energy=-248.35369171 dataset=MD22 pbc="T T T" -H 12.49999991 20.86934002 14.21298996 1.04988768 0.15819999 -0.64859592 -H 13.02178012 20.55306006 12.50000016 0.43539844 0.17905599 0.82762054 -H 14.06683997 21.62660984 13.51641013 -0.22759481 0.79523529 -0.07922520 -H 12.99532013 19.03704001 15.34808991 -1.45672850 0.59259323 1.44320851 -H 13.79862995 16.90477495 15.81175805 0.10555380 -0.00154345 -1.21415196 -H 15.77958014 17.13603700 13.47409996 2.63646363 1.73032270 -1.28140041 -H 15.44695993 15.72972991 14.42262989 0.35696394 -0.14900511 0.38902456 -H 14.38918993 16.37298989 13.29672985 -1.11097907 -0.10088385 -0.25171945 -H 17.05434690 17.12206795 15.62687995 -0.10075795 0.04496835 -0.11746511 -H 17.70302990 18.95225996 17.48107787 0.49441882 -0.86960124 0.40924568 -H 16.06307996 17.72987107 19.08072010 1.32514881 -0.57881233 -0.32178386 -H 17.12305591 16.19091009 18.55985993 -0.77783761 0.90114409 1.10775540 -H 17.89103964 17.48991254 19.56034997 -0.89663349 -0.01380795 0.25417031 -H 19.52549000 17.04682492 18.87964990 0.98847938 -0.43988805 -0.34596587 -H 21.62618005 16.92152702 16.92624301 0.77421425 0.22239565 -1.96630794 -H 22.78631008 18.26213698 18.82635006 2.10825424 -0.11901325 -0.23045405 -H 21.51348009 18.92800003 17.82921016 -0.04452268 1.16354013 0.49927670 -H 21.38256009 18.43205985 19.59195009 -1.11659656 -0.07065818 0.33306096 -H 20.71816985 14.70895010 17.82713009 -0.90376684 -0.17925064 -0.55704161 -H 20.80848996 12.99290000 19.80458991 0.51384276 0.27911333 -0.93501339 -H 22.05154996 12.50000016 18.50374002 -0.43893658 0.67473460 0.20125309 -H 22.47268008 13.54654999 19.89973984 0.20456807 -0.14320012 -0.04145980 -C 13.41319003 20.76473991 13.54043001 -0.86255777 -0.13740791 -0.23423646 -C 14.33090015 19.63571016 13.97497013 -2.88662003 0.91107526 -0.09328589 -C 14.48108983 17.47813886 15.10831984 -2.32994763 2.91837683 4.00971017 -C 15.08174014 16.68987013 14.06076011 -1.18254722 -2.46512568 -0.09059621 -C 15.33175002 18.03927213 16.35052296 1.47137210 -0.71262626 0.21907634 -C 17.62116485 17.81593189 17.52062110 -0.91903729 1.89957310 -2.45339955 -C 17.08612016 17.30805115 18.80645986 0.57501653 -1.50299568 0.67150232 -C 18.93633986 17.15690985 17.00883708 2.35903310 -2.56014494 -1.46038865 -C 21.36193000 16.96513400 17.93604992 1.15421048 -1.88848087 1.82228545 -C 21.76516008 18.21062900 18.60801016 -0.47232302 1.31221121 -1.01494564 -C 22.15327992 15.75103993 18.66328995 -2.78291400 0.63947446 -0.47467632 -C 21.68540995 13.32678008 19.16751997 -0.01762572 0.51707666 0.55874738 -N 13.61600992 18.70979995 14.67607005 3.26443348 -3.51979716 -1.13554427 -N 16.61823988 17.55267888 16.44317099 0.01252625 -0.23013683 -0.52810825 -N 19.96022986 16.75223310 17.97462991 -4.65982235 1.73784434 0.84770284 -N 21.43959009 14.63647986 18.50571997 0.27681196 -2.74116976 0.22068408 -O 15.48235999 19.54734989 13.62929990 1.90394328 -0.31536746 -0.48121568 -O 14.82468999 18.70236990 17.27113112 -0.24379279 -0.01576821 -0.74131023 -O 19.08718984 16.72402097 15.82534099 -0.70165810 1.62037318 1.88704099 -O 23.05686009 15.90519016 19.44125015 2.12265901 0.45737653 0.99692642 -60 -Lattice="31.59256 0.0 0.0 0.0 40.83871 0.0 0.0 0.0 35.783267" Properties=species:S:1:pos:R:3:forces:R:3 energy=-404.04218491 stress="0.0003649442904166487 -2.1830739224328095e-05 0.0001527152292846639 -2.1830739224328095e-05 0.0001239345696486648 -4.5156269952232225e-05 0.0001527152292846639 -4.5156269952232225e-05 0.00016193485576543497" free_energy=-404.04218491 dataset=MD22 pbc="T T T" -H 18.44180812 17.85738998 20.25991002 0.12705479 -0.43797940 -0.31316546 -H 19.09255988 22.55940999 20.18749006 -0.82396204 0.11663276 -0.54674956 -H 17.18881402 24.08635017 19.10702004 -0.04426329 -0.44949845 -0.05253599 -H 14.44591005 20.11554644 17.55417010 0.42663482 -0.49286879 0.25564957 -H 14.61540002 18.35269003 17.89292993 0.92323808 0.81818290 -0.09100119 -H 16.50823003 16.96029993 19.15289991 0.04794983 -0.17302311 -1.15053232 -H 18.02247091 13.10974987 18.85176010 -1.14891830 0.64383783 0.02524217 -H 16.01651016 12.50000016 17.73696999 -0.26773113 -1.57739241 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0.17126399 0.01401233 -0.31691752 -C 18.03728245 18.71222015 19.73023000 -1.13591658 0.93594908 0.63629587 -C 17.96828714 20.91996898 19.50490993 -0.76676570 0.54264869 -0.11282287 -C 16.73851989 20.91352504 18.80048017 0.67969853 -1.53895482 0.40793936 -C 16.23632013 19.59180714 18.51418004 -2.75413069 -0.12234118 -0.43121340 -C 17.21100210 22.98873020 19.09915988 -0.23613529 -0.63195878 0.37060217 -C 17.45769198 15.11076988 19.20264008 -1.97902303 -0.52383252 -0.07806110 -C 15.99448003 13.48724004 18.08844004 2.48715774 -0.30998535 1.81475178 -C 14.96681007 14.31384983 17.87607995 -0.72157525 0.70146273 -0.26037760 -C 15.19522997 15.70198985 18.17017009 -0.37408321 2.00225859 -1.23820356 -C 13.63952986 14.00009011 17.27069005 0.02948114 -0.80743197 -0.23721201 -C 13.00061993 22.63341014 17.72104000 -1.92768728 -1.73176184 2.19201213 -C 13.69576998 22.15712011 15.73349994 -0.56309968 0.00895120 -1.75361291 -C 13.95053997 23.49742003 15.39217015 0.98979119 0.62383127 0.09467038 -C 13.61001008 24.42957992 16.41106003 -1.00591616 1.25903110 0.57612325 -C 14.37691000 22.34912004 13.61640012 -0.16713268 0.38322145 -0.61704886 -C 14.87978994 23.67474988 21.28432985 -2.28369075 -0.83133610 -2.12470569 -C 16.38313013 25.34163982 22.28960992 -1.17313434 0.89169496 -0.08865164 -C 15.96422005 26.35200012 21.41118010 1.45498019 -1.58807577 1.54855081 -C 15.22182995 25.93408984 20.26257015 -1.17202975 -1.20509542 -1.64705302 -C 16.29278994 27.81351995 21.51348017 -0.84464993 0.02912090 1.90764225 -N 16.84233999 18.51817992 19.06094013 2.34468701 0.90548302 0.84243410 -N 18.62342711 19.88570700 20.04527984 0.12461851 -0.64580155 -0.65639330 -N 18.24055593 22.26383003 19.67511983 1.18781486 -0.06132272 0.47766663 -N 16.26485990 22.17223983 18.63750994 0.03338941 1.26945147 -0.99155204 -N 15.05229006 19.32119310 17.83948010 0.46830427 0.86633211 0.49189864 -N 16.40382009 15.95053015 18.76024010 0.85399453 0.60144631 1.72476701 -N 17.19508609 13.75207989 18.88899009 -0.83052690 0.67043864 -1.70256630 -N 13.13794994 23.91028999 17.57487000 0.65103037 2.14381552 -0.03579159 -N 13.15370989 21.68258982 16.81700009 0.11189192 -1.34545760 0.81324271 -N 13.88858001 21.44567017 14.57958011 0.80295744 -0.08532769 -2.22561039 -N 14.47140998 23.58447999 14.09363010 -0.65825168 -0.19823904 -0.01595402 -N 13.46631006 25.82908984 16.29704989 0.68937520 -3.36912811 -2.40374240 -N 14.56341004 24.66084014 20.34175995 1.30476751 1.18106181 1.35733011 -N 15.98682010 23.99033019 22.10147009 -0.61306609 -0.84028069 1.34275439 -O 14.44235999 16.66605988 17.74211992 1.02889472 -2.33717695 1.28406224 -O 18.38637897 15.52453013 19.87887011 0.48993741 -0.20979059 -0.16275010 -O 15.13192006 26.60567998 19.22757995 -0.35876715 0.32532888 0.00151271 -O 14.15226004 22.64229011 21.18685015 2.18940807 1.10624594 1.68589838 -60 -Lattice="42.11932 0.0 0.0 0.0 33.82055 0.0 0.0 0.0 36.713264" Properties=species:S:1:pos:R:3:forces:R:3 energy=-403.85403111 stress="-0.00027933708692898685 6.800954313363552e-06 9.363123768782435e-05 6.800954313363552e-06 0.00010299747721796242 -1.0405575629780156e-05 9.363123768782435e-05 -1.0405575629780156e-05 -0.00020235711580794026" free_energy=-403.85403111 dataset=MD22 pbc="T T T" -H 16.05492994 17.74080489 17.02996994 0.23029955 0.27910664 -0.04365208 -H 12.49999994 14.19700007 17.33356991 0.18452183 0.26845983 -0.08102051 -H 12.52089997 12.49999986 15.42147006 0.16462886 0.79303533 0.14765522 -H 16.36941005 14.44711014 13.01619983 -0.59470253 -2.24267567 -1.46140881 -H 17.59594992 15.63139994 13.41008983 -1.27748363 -0.14877201 -0.08920355 -H 17.77885981 16.77873200 15.27157017 -2.67714167 0.06421241 0.16028929 -H 21.00741983 18.53174005 17.20647997 -0.82695402 0.03820082 0.32288690 -H 22.44713400 17.91993713 15.62292014 -1.31106931 -0.69815323 -0.38686111 -H 21.39907980 16.73240698 12.49999996 0.84052880 -0.11312513 0.09427411 -H 21.83847992 15.18801997 13.19299990 0.08677259 0.96981918 0.34811595 -H 22.97814280 16.52903691 13.43137985 0.20788808 0.56091887 0.40861593 -H 24.20344984 21.08830003 17.90552988 -1.34815242 0.08797691 -1.26532782 -H 28.99326017 21.32055014 18.86569004 -0.77438851 0.16931968 1.07663980 -H 29.61932006 21.08361013 21.25906003 0.87232538 -0.01306688 0.96987632 -H 25.28833991 20.25913006 22.85804089 3.01782479 0.36329932 3.99117852 -H 23.72974901 19.95335001 22.36320190 -2.71726299 -0.22073745 0.69778146 -H 22.51090897 20.49771002 20.45826004 0.70937236 0.56081709 0.15712632 -H 19.35784994 18.68291994 19.19902005 -2.09359385 -2.38806579 -3.39201478 -H 18.33331980 18.35931985 21.27415983 0.57136310 0.74084639 0.27890573 -H 19.35361020 18.75591010 24.21326404 -0.50770540 1.01000336 -1.00875059 -H 18.09247016 19.75342997 23.34329662 -2.35861253 -0.11131831 -0.11965919 -H 19.42087013 20.50063009 24.08601697 0.19927769 0.77279659 0.61552756 -C 15.62816014 16.92881610 16.45464005 -2.36696422 -1.73189303 0.93682687 -C 14.11307008 15.20001984 16.27678998 0.93941621 3.06144968 1.21929346 -C 14.63908015 14.81515010 15.05997988 2.04583132 -0.47913832 -2.38420746 -C 15.79740989 15.52347011 14.51346990 -1.54585781 0.53065948 3.90461115 -C 13.14934002 13.42172010 15.42969016 -2.91262761 -2.45640458 2.66192075 -C 19.22620979 17.60675985 16.55290016 -0.22076233 -0.95697011 -1.46263422 -C 21.39035015 17.50128911 15.51543986 1.19659878 0.13627806 1.45916034 -C 20.97419990 16.68813385 14.52761002 2.18667755 -0.37889199 -1.25914462 -C 19.58588014 16.39145390 14.36480982 -1.40943414 1.47113192 -0.18251173 -C 21.92004988 16.30721198 13.39621993 -2.13615475 -1.37736980 -1.06810653 -C 24.84366982 20.93157999 18.71537015 0.77386607 -0.67198547 2.07267192 -C 26.92770008 20.99887984 19.52426983 1.27305989 1.31985776 -0.51784116 -C 26.50378007 20.63326989 20.76110995 1.39024036 -0.36487724 2.31351432 -C 25.13928005 20.46868996 20.97326012 -1.29038483 -1.70039362 -0.74088782 -C 28.58275011 21.01410992 21.04327011 0.97344970 -0.02515441 -3.32123059 -C 20.83570989 19.93700014 19.60413990 -1.92074809 0.42441805 2.12091162 -C 19.22752012 19.03255983 21.19263986 -1.28201714 -0.43254097 0.68599587 -C 19.81405987 19.66028987 22.25182010 0.27931365 -0.55013375 -0.78652929 -C 21.18122984 20.11870003 22.09644002 -0.26768319 -0.24836909 -2.17070857 -C 19.10745016 19.65013999 23.51280911 2.14892409 -1.50255989 2.67588081 -N 16.22546980 16.51356198 15.36598016 0.63267237 0.34102982 -1.97115046 -N 14.53125006 16.34302016 17.01118009 -0.49682387 -1.53233951 -0.75119472 -N 13.11457010 14.29617004 16.53007993 -0.21146090 -0.49367421 -0.57579043 -N 14.05225020 13.62043004 14.57877986 2.00625074 1.98848763 -1.59096750 -N 16.55032980 15.27410004 13.47571993 1.69616034 1.39729749 -0.20390865 -N 18.76566999 16.86013299 15.42114000 4.64027509 0.25077468 0.32674553 -N 20.59094989 17.81126291 16.59772008 0.81925067 0.48670948 -0.86130399 -N 24.31386016 20.42841983 19.86752012 0.33704312 1.06120865 0.41876844 -N 26.10321986 21.27239001 18.51539007 0.77426588 0.01427146 -1.36171601 -N 28.31093013 21.28936015 19.65934013 -0.75497714 -0.50204897 0.09259264 -N 27.59623014 20.56086990 21.71297989 -2.33066073 0.36539743 0.05309236 -N 24.66094020 20.13559001 22.18547996 0.29090613 0.20613874 -4.31553972 -N 21.51263012 20.47627016 20.73274015 -1.05559225 -1.52988579 -0.77244843 -N 19.63391007 19.18575001 19.94460990 4.29231138 3.09281073 0.98743597 -O 19.07381999 16.01600013 13.25439989 0.74789622 -0.21005402 1.55863497 -O 18.46285019 18.04379001 17.39828988 -0.58328862 0.30310429 0.94852658 -O 22.07137912 20.11681995 22.93913792 0.01116376 0.33883424 1.07156231 -O 21.10911019 20.16859008 18.43628987 0.73212812 -0.38807278 -0.63129870 -60 -Lattice="34.49642 0.0 0.0 0.0 41.21903 0.0 0.0 0.0 36.02132" Properties=species:S:1:pos:R:3:forces:R:3 energy=-403.32074828 stress="7.470023494678123e-05 3.5740310560397365e-05 -3.20591371345518e-05 3.5740310560397365e-05 -4.161697227032712e-05 0.00011036641510329048 -3.20591371345518e-05 0.00011036641510329048 -2.9516333833648713e-05" free_energy=-403.32074828 dataset=MD22 pbc="T T T" -H 18.02907993 16.40061017 15.94933996 -0.85194686 -0.45502918 -0.56611220 -H 15.03909997 12.50000019 17.18542993 -0.02232271 0.83189344 -0.06165410 -H 12.49999994 13.00888003 16.80520004 0.98919329 -0.14460786 -0.33883845 -H 13.04569985 17.31932011 14.58827006 0.02362723 -0.34426253 0.15309735 -H 14.42969001 18.33598006 14.36928998 -0.02164086 -0.64833824 -0.10404279 -H 16.38154989 18.68304017 15.59328002 -0.38383663 -1.67956019 -0.14906151 -H 18.88597997 21.22746699 17.32966002 1.10369637 0.70292309 0.74436241 -H 18.16633015 23.09475005 15.81524988 0.35929077 -0.56917842 -0.25617774 -H 16.66353984 22.55646991 12.49999996 -0.07786600 -0.46054661 1.04064400 -H 17.21524005 23.79686017 13.63204990 -0.10540610 -1.10353186 0.46324348 -H 15.66720009 23.10510015 13.83698996 -2.96340521 0.97490456 -0.01731427 -H 20.50901791 24.47563990 16.19468009 1.21717318 -1.01502847 -0.01921888 -H 17.91075997 27.78207015 13.61022999 -0.30239027 0.27837049 0.18847433 -H 15.96791987 28.71902981 14.93807995 0.06804908 0.74461685 -0.06058914 -H 16.93883990 27.33707981 19.05286989 1.51500471 -0.95481512 -0.85212249 -H 17.78164988 26.03326006 19.72204984 0.59916212 -0.92007066 1.07927937 -H 19.44955213 24.03747997 18.73923983 -0.32998997 0.04214663 -0.29481624 -H 21.99642006 21.10724509 19.72626002 -2.49391901 1.05380097 0.35867979 -H 20.88185383 20.69879995 21.74774804 0.58524416 -0.92900646 0.95839794 -H 19.30889608 23.11132010 23.52132004 -1.09848777 -0.50247329 0.35379221 -H 19.42324205 21.29799316 23.26729986 0.10115797 0.29018887 0.89441625 -H 17.88061010 21.89336990 22.91347900 0.21946893 1.22374718 0.15213456 -C 16.98307017 15.99189010 15.80482999 1.64326956 3.14743248 1.01355730 -C 15.41972001 14.55958981 16.49863015 -1.01020080 0.39042467 -1.51522128 -C 14.40182001 15.31015001 15.83610010 1.82804797 0.74722921 -0.36495760 -C 14.87272994 16.46745012 15.16010996 -2.26075931 1.96031158 0.22431021 -C 13.36952016 13.60468008 16.44823993 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19.14651902 23.43729008 20.65604989 -0.37051456 -1.54034727 1.68538197 -C 18.94206011 22.23666012 22.93826491 0.77566598 -1.17497814 0.21675610 -N 16.12048995 16.88163007 15.22906017 1.93029795 -1.70281432 -0.04606669 -N 16.73587986 14.96139992 16.55104009 -1.32349697 -3.17275150 0.41567959 -N 14.69944994 13.39961005 16.80835983 0.40158411 -0.66530893 0.96444097 -N 13.16646008 14.76235982 15.86535986 -0.31850218 -0.20372241 -0.17128769 -N 14.05501991 17.38949015 14.58295008 -0.51906190 0.45908711 -0.37640139 -N 16.71204008 19.62185016 15.66391999 -0.16340762 2.03775954 -0.32068388 -N 18.16664993 21.12161982 16.66483000 -1.83994359 1.27720941 -2.29771425 -N 19.26866704 25.38355004 17.53755995 -0.40599003 0.58342441 2.06191059 -N 19.45955885 25.94123981 15.13671988 -1.15580888 0.03684238 2.40863100 -N 17.73811988 27.67706014 14.60856988 0.53870362 -0.55838278 -1.12239366 -N 16.71363002 27.82156004 16.63916985 -0.01610209 -0.52621513 0.41711610 -N 17.79741991 26.71220014 18.99453012 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26.15437002 17.85617984 -1.23137773 -0.20694451 1.97072659 -H 13.68996014 23.91645988 18.81527004 0.18364273 -0.61086358 0.45327759 -H 15.76200989 22.62607987 22.11591992 0.40891144 -1.19119837 0.25984313 -H 15.51760998 24.52698006 23.23707890 0.51590923 0.27935075 0.32789297 -H 15.26174992 26.88719997 23.28238155 -1.19570473 0.19308786 -1.84422681 -H 13.54672009 27.24829014 22.75716417 0.09249901 -0.99742251 0.00058047 -H 14.68785993 27.77534008 21.82254984 1.55981625 3.27680616 -2.68056868 -C 19.70741012 18.60159995 17.07494990 -1.01962338 -0.89125432 -0.72788482 -C 19.01927598 20.47808684 16.29510009 -1.85997075 0.03714558 0.26998000 -C 17.64348892 20.14364887 16.61961015 1.38053074 1.85305052 -0.99590314 -C 17.35957003 18.93169905 17.23164989 -0.79914186 -0.54900996 0.50048757 -C 17.60874385 22.05876989 15.54071016 -1.74352114 -1.88326738 1.93850151 -C 18.67053612 14.59608005 19.57652983 0.97573585 -0.32551807 -1.61011911 -C 16.78868984 13.32889984 20.33985998 3.39118675 0.18161088 0.40548258 -C 15.94215008 14.17196984 19.79140983 -2.30692303 1.03418276 0.19469859 -C 16.37512012 15.41764019 19.11999995 -0.15090336 -1.87443161 -1.36246705 -C 14.48624999 14.00665004 20.18062016 0.22992967 0.90122384 -0.93544917 -C 13.06672997 22.44539986 16.54260002 -0.13593923 0.04351410 -0.43124965 -C 14.06901996 22.98355009 14.69545016 0.32673560 -0.96083364 -0.36790765 -C 14.57896016 24.15275006 15.24195017 0.70440243 0.69115247 0.24294909 -C 14.05584016 24.55375994 16.52984003 0.98950006 0.94450988 -2.38259893 -C 15.58824996 23.87582004 13.39173984 1.15844110 -1.26964730 -4.20304247 -C 14.78409010 23.00860015 20.33191987 -0.46404178 0.06597355 1.09956406 -C 15.25900988 24.52532998 22.19130016 -1.82338687 2.98969355 -1.15423428 -C 14.61023992 25.61249995 21.57203989 0.07490204 -0.50122958 0.68766046 -C 13.93328992 25.30483985 20.25138017 0.66673671 1.08147821 1.45448059 -C 14.54220988 26.93694001 22.34181517 -0.60718527 -3.42794050 3.67736311 -N 18.44192299 18.15653005 17.43166983 1.72704410 -0.45988268 0.22697814 -N 20.10780993 19.73915598 16.47029993 -0.41471150 -0.69751072 0.69655205 -N 18.91990592 21.68411981 15.67452016 1.28933835 1.71037707 -1.38821631 -N 16.83529986 21.13516008 16.17368009 -0.56759078 1.27918075 -1.05885176 -N 16.12874991 18.49790988 17.61274013 -0.20160776 0.66854523 -0.54801877 -N 17.78893114 15.41255986 18.88889014 -0.78534094 3.32404339 -0.35983969 -N 18.15644716 13.57728995 20.29617005 -1.07759574 -0.67922839 0.66197558 -N 13.35293997 23.62993990 17.12957994 -1.20525651 -1.12404687 1.26932063 -N 13.33694997 22.04301015 15.29618982 -0.55783975 0.42509221 0.64916230 -N 14.64733999 22.84763008 13.45325011 0.96503768 2.17125638 0.58538800 -N 15.58034998 24.64487001 14.38122002 -0.72634854 2.71763567 3.29479402 -N 14.14118987 25.82523994 16.98989017 1.78177464 0.28870464 -1.67438637 -N 14.17036988 24.05102986 19.76595996 -0.70570496 1.28443661 -1.44696414 -N 15.40426996 23.36555001 21.56224983 0.04439462 -1.70606036 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17.57637018 14.14822984 0.83306831 -0.78346437 2.09364628 -H 13.64529012 20.33485521 16.28019984 -0.48544429 -0.35685441 0.00359160 -H 16.92064015 22.34416015 17.67779991 0.07359172 -0.04831283 1.05238137 -H 18.05100990 21.89891001 15.86822006 0.59524962 0.26605057 -0.64811421 -H 16.47872996 21.21351512 12.49999992 0.70145401 0.13341156 0.72266633 -H 16.99483982 19.75787904 13.13110005 0.26525140 -2.18001911 -0.31385742 -H 18.13173012 21.10439003 13.32850016 0.11681454 0.03045313 -0.23127291 -H 20.51719014 21.45141988 20.91105999 2.06103638 1.58851114 -0.31127289 -H 24.90177006 23.51650988 20.02687011 0.37609247 0.68777996 -0.17169388 -H 25.26525993 26.02008994 20.92963002 -0.69280267 -0.48100125 -0.33884128 -H 20.85122009 26.48327005 22.44206018 0.18696656 0.27976718 -0.04054073 -H 19.39631193 25.60343987 22.85825011 0.62366198 -0.46316094 -0.54343123 -H 18.81896797 23.78982003 21.36106006 -0.86330672 0.14418118 0.01357342 -H 15.39240999 22.57969006 19.46726001 0.18873278 -0.08314247 0.41314202 -H 13.83279010 23.46678009 21.02178000 1.76964194 0.64393171 0.38530446 -H 15.10371988 26.01565013 23.69558813 -0.41596332 -0.38524380 -0.23415743 -H 15.00414988 24.22877983 24.02426008 -0.18321411 0.52937651 1.16382903 -H 13.65334016 24.87492013 23.18599106 0.28784633 0.69088963 -0.12657923 -C 12.79474018 17.75506988 18.31135009 0.35436876 -0.88679495 -2.32014107 -C 12.91413014 15.53886981 18.05337011 0.13629200 0.95491594 0.24869148 -C 13.09834001 15.66779996 16.70698983 1.42972635 -0.56323405 -2.85851757 -C 13.44832012 16.92111014 16.11414996 -2.01832010 0.08447902 4.49452535 -C 13.18935013 13.56847992 17.11611012 0.24912449 0.51913165 -0.66711762 -C 15.11675003 21.32473790 17.15302994 1.93750117 2.35543622 -0.75533640 -C 17.00745002 21.64336999 15.79473982 0.55956234 -0.65764312 -2.65273424 -C 16.43510995 21.05230682 14.66008009 0.25545185 -0.05883707 0.82190342 -C 15.07974007 20.53509512 14.75732008 0.78892177 2.46548539 2.80201363 -C 17.09283010 20.77328407 13.34610011 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13.30129014 14.39837994 16.06465995 -0.57210852 0.18489570 2.55980851 -N 14.06948009 16.85952983 14.93373993 -0.55889731 2.48288390 -3.52315619 -N 14.49100988 20.84803917 16.05933983 0.33571308 -0.97299587 -0.70940850 -N 16.38168986 21.92944989 16.92672014 -1.62173871 -1.36093511 -0.49870295 -N 20.55211016 23.28716000 21.77740010 -0.69692898 2.39820000 -0.65389596 -N 22.41363989 22.49276009 20.39116016 -0.34498843 1.39336570 0.02616874 -N 24.21014993 24.21941995 20.28738999 -0.22262511 -0.82491201 -0.05278648 -N 23.21371014 25.86336004 21.54380992 0.54518376 -1.10743299 -1.89399014 -N 20.33375218 25.62128017 22.38432007 -0.30725888 -0.66662361 0.21930547 -N 17.76731991 23.97283011 21.23408018 0.27375469 0.86831914 2.27902334 -N 15.78192994 23.09551006 20.29155996 0.78585105 -0.48190200 -1.09606395 -O 14.37685985 20.04083910 13.91970010 -1.04908452 -1.44585806 -1.81733311 -O 14.64182998 21.48782012 18.25262018 -1.80239502 -0.36481052 2.53716449 -O 17.51057014 25.36977999 23.07131986 2.15114344 2.22600422 2.64179232 -O 17.83019982 22.70129993 19.37627004 0.36657801 -0.53994885 -0.38067898 -60 -Lattice="37.55205 0.0 0.0 0.0 40.45909 0.0 0.0 0.0 36.71312" Properties=species:S:1:pos:R:3:forces:R:3 energy=-403.44421929 stress="-4.6648926859687204e-05 4.708706207579683e-05 -5.57078844125398e-05 4.708706207579683e-05 -0.00013980787579346508 0.00011333164998334246 -5.57078844125398e-05 0.00011333164998334246 -0.00026340853094540426" free_energy=-403.44421929 dataset=MD22 pbc="T T T" -H 16.46921008 15.83649984 17.18042987 -1.11260283 -0.54792662 -0.21762492 -H 12.50000008 13.57690983 15.35212016 0.74168138 -0.38168949 -0.82033797 -H 12.86573001 12.50000012 13.02579992 -0.36909124 -0.54604300 -0.59171366 -H 17.45859995 13.80325983 12.62930998 -0.15600528 -0.93576224 -1.60514677 -H 18.49090017 14.98115988 13.28916993 1.82458115 1.54654740 0.06592174 -H 18.58544985 16.11199994 15.87868984 0.49653381 0.24264020 -0.80217176 -H 20.26184997 19.29186796 17.90415010 0.07727935 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19.99960992 24.19128989 0.31807015 0.02244290 -0.08731381 -H 23.22240590 21.26154998 24.21311987 0.89828092 0.86875970 0.58622916 -C 16.04677993 15.23986016 16.32035014 0.44290011 1.16365711 2.74197130 -C 14.55995007 14.00789017 15.27813992 1.24630926 0.30084422 -1.09846552 -C 15.46533000 13.79578987 14.21120012 2.43434198 0.60959169 0.03279297 -C 16.78064988 14.52869010 14.28021014 -3.14316512 -2.60348208 0.42340257 -C 13.69000013 12.93716018 13.54324014 -2.55348993 -0.65836556 1.86382820 -C 19.44370007 17.54583004 17.05929016 -0.37010141 -0.13546609 -0.90710236 -C 20.26451992 19.39445118 15.83232998 1.22297600 -1.24439537 -0.96571473 -C 20.18598994 18.66607993 14.64698999 0.33258413 4.37629436 0.99660271 -C 19.74430987 17.34458005 14.61256006 -0.44348422 -0.54391275 -3.03517925 -C 20.34090004 19.49480995 13.41155018 -0.49162895 0.31863423 -1.75580349 -C 20.59427986 23.03454013 17.83746989 -0.37706529 0.74801760 -1.59972439 -C 20.68171005 24.94871996 16.88865014 -0.25552725 1.81246364 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15.78139016 -0.77000006 -0.89768774 4.02774092 -N 20.14939998 18.75904481 17.03261991 -0.98330817 -0.45075267 0.18037921 -N 21.40176498 23.43259001 18.79167986 1.24363386 1.04218318 0.31166371 -N 20.11349008 23.77173995 16.77302988 0.78028308 -2.18999545 2.12726984 -N 20.28255016 25.92788011 16.07177001 -0.15611468 0.85479923 -2.04845117 -N 21.92143991 26.88046996 17.30495012 0.09750758 -0.59694350 2.29441427 -N 22.54107615 25.10014013 19.89431987 1.42751585 0.53926796 1.35297380 -N 22.49337904 21.34718002 20.41665982 -0.51057369 3.83632842 0.91214253 -N 23.31321915 19.31108401 20.47335002 1.39581200 -3.91841626 2.20228106 -O 19.62582001 16.74595990 13.49980008 -0.12240731 -0.54477329 0.95693305 -O 18.89166015 17.08944018 18.05511004 0.27249624 -0.08165606 0.29783696 -O 22.92206986 23.09676985 21.93779012 -0.22192080 -1.49405282 0.07030121 -O 22.16532395 20.07355012 18.64848988 -0.48110365 -1.15289492 -0.88267969 -60 -Lattice="33.00527 0.0 0.0 0.0 37.6872 0.0 0.0 0.0 36.2928911" Properties=species:S:1:pos:R:3:forces:R:3 energy=-403.98097632 stress="-2.6316181033116724e-05 0.0001085174990964392 9.15966991995693e-05 0.0001085174990964392 -2.3810477262457884e-05 1.8106268449676282e-05 9.15966991995693e-05 1.8106268449676282e-05 2.813789030168827e-05" free_energy=-403.98097632 dataset=MD22 pbc="T T T" -H 18.94018212 15.43408989 16.68484009 -0.40253567 1.00247186 -0.15614659 -H 20.50526991 19.35873805 14.50999984 -0.70873327 1.01450664 0.57841497 -H 19.56813312 21.81646018 15.34535985 -0.16804678 -1.49430328 0.62709803 -H 16.90395004 19.81067013 18.92098012 0.39166586 -1.39395161 0.06097754 -H 16.69637990 18.16257081 19.47421008 -0.77730719 -1.22271546 0.83692301 -H 18.57574189 16.07733012 19.26971017 -0.19217225 -0.27108560 -0.77778872 -H 19.73281886 12.74655988 21.41288995 0.84049362 -0.44050155 -0.46274372 -H 17.73234007 12.50000005 22.46462999 0.40709150 1.81504202 -0.88797943 -H 15.70925003 15.27592011 23.16188901 0.04828265 -0.23952718 -0.90075301 -H 15.37801013 13.57230000 23.06755108 0.65784240 -0.32920887 -0.40249983 -H 14.89276995 14.54922986 21.68958985 -0.57085232 0.46092405 0.42026600 -H 15.52172993 19.65715999 17.26276991 -0.12017002 -0.72804007 0.19729005 -H 13.77553001 20.93037984 12.93119992 0.14256739 0.58999171 0.28101636 -H 13.15318000 23.26489007 12.50000009 -0.36747678 1.03307486 -0.22681389 -H 14.84926009 24.82391004 17.15953006 -0.39850751 0.87179810 -0.53050974 -H 15.30763002 23.90458017 18.51681995 0.06472979 -0.03034766 1.01028973 -H 14.54185000 21.53491004 19.10685017 0.74219930 0.37615781 -1.72974021 -H 14.21104016 20.00440985 22.82049412 0.28562272 -0.52008530 -0.72761211 -H 13.35412994 21.78105984 23.79289101 -0.10544712 0.42215165 -0.92133066 -H 12.50000009 24.18842998 23.51710205 -0.32073067 0.06690753 -0.05575591 -H 12.87785004 25.18719995 21.92101982 0.51023602 -1.99781138 1.84688702 -H 14.16986014 24.67473996 23.15026984 -0.46454901 -0.40129928 -0.48415801 -C 18.76934222 16.55042998 16.69095000 1.12110817 -0.52865640 0.48698701 -C 19.30909984 18.56899146 15.98503984 0.92648815 -0.41997867 -1.05805297 -C 18.57307605 19.20493394 16.93511006 -1.62432518 -0.61035755 2.07136769 -C 17.93189488 18.38297008 17.88436007 -0.44351251 -2.06935197 -0.66243373 -C 19.36149703 20.78909015 15.79336982 -0.48779548 1.42650426 -0.12230838 -C 19.32929412 14.22498012 19.93750989 0.95799717 -0.08878400 0.84584574 -C 17.87725994 13.42297993 21.75856014 0.25211156 -2.79315328 1.11291516 -C 16.89096015 14.31291001 21.57018007 1.14150949 -0.28652121 0.35087940 -C 17.16912989 15.28917997 20.53424994 -0.76427024 1.53920350 -0.02812402 -C 15.68986999 14.41865012 22.43115016 -1.03385653 0.48729789 0.14326798 -C 15.13868991 20.51371015 16.74304990 -0.02440784 -0.25099285 -0.60887999 -C 14.37981987 21.52102004 14.89091007 -0.21288166 -0.71073834 0.34566986 -C 14.25961005 22.75842988 15.51265992 0.19495396 0.69298824 0.24361018 -C 14.81308995 22.79528985 16.85783996 -0.40962815 1.11308180 -0.57521426 -C 13.54801016 23.02491984 13.46529990 0.33396365 -0.22379637 2.69048287 -C 14.33842004 20.58133003 20.83307000 -0.06376889 -0.65696117 -0.75968584 -C 13.52449985 21.86257009 22.68946009 0.49101699 -0.99748906 1.05399498 -C 13.39578986 22.92684983 21.91037004 -0.75677659 4.16206921 2.46286013 -C 14.02455015 22.98328001 20.64304006 0.82076730 -0.30681294 -0.91513354 -C 13.20801990 24.31326996 22.69623017 -0.05640811 0.84899696 -2.54863208 -N 18.02297391 17.00747999 17.74162992 1.17038161 0.79650546 -1.28546609 -N 19.51218094 17.24551989 15.78261987 -1.08882924 -0.04371797 0.73992426 -N 19.81953888 19.61738982 15.25519016 1.53957768 -1.20622024 -1.60774462 -N 18.54316304 20.55154019 16.82727009 0.98954335 1.40660297 -0.80410758 -N 17.13009984 18.78822884 18.84819001 0.00969202 3.51472313 0.04688229 -N 18.41723408 15.25059996 19.86212992 -0.88699343 -0.55407161 0.99185003 -N 19.04339686 13.34851002 21.01583991 -1.30711441 0.57025469 -0.08725239 -N 15.14041014 21.63002009 17.43902016 0.25182811 1.22984636 0.91800558 -N 14.80577994 20.38290994 15.48194016 -0.26318611 -0.51524179 -1.74380744 -N 13.90893995 21.70404001 13.59780017 0.41615033 -0.78026129 0.37156539 -N 13.70380989 23.71535010 14.65251985 0.30361288 -0.94000958 -1.94187977 -N 15.04965984 23.93989006 17.55374997 -0.10585271 -1.33452451 -1.33755948 -N 14.16293993 21.69273008 20.02325983 -0.52227777 0.87539999 2.70469046 -N 14.14606004 20.77653013 22.16407005 -0.71773688 -0.64561372 1.96071721 -O 16.35916010 16.21076995 20.29600018 0.51438244 -0.22422659 -0.00950213 -O 20.34844009 14.11068012 19.25790010 -0.27755723 0.05664998 0.02141312 -O 14.50040000 24.05202003 20.21698983 -0.26204545 -0.62259792 -0.44723310 -O 14.64704010 19.46963489 20.41911002 0.37993689 -0.49419442 -0.61524279 -60 -Lattice="31.43878 0.0 0.0 0.0 41.38054 0.0 0.0 0.0 35.385069" Properties=species:S:1:pos:R:3:forces:R:3 energy=-403.6967084 stress="0.0002486498085342677 8.458007577986998e-05 0.00016028770902409614 8.458007577986998e-05 6.196869852614941e-06 -1.0896838571569301e-05 0.00016028770902409614 -1.0896838571569301e-05 0.00011556677185037602" free_energy=-403.6967084 dataset=MD22 pbc="T T T" -H 18.20546686 18.26981007 19.24161993 0.19881736 0.57964596 0.27651226 -H 18.93877986 23.04678996 19.37592006 -0.36711728 -0.07609815 -0.23717157 -H 17.18045291 24.57442997 18.07192012 0.54729305 -1.06724088 0.09227778 -H 14.00771002 20.57388847 16.96861013 0.04585730 -0.03095460 0.03243368 -H 14.45752005 18.88048008 17.05652999 0.02655466 -0.70190625 0.37238208 -H 16.46102013 17.17705015 18.44304014 -0.81269286 0.34661884 0.04207827 -H 17.85543880 13.41715015 18.88703995 -0.51603542 0.17285059 -0.18353807 -H 16.00159989 12.50000014 17.88545000 -0.31959383 -0.37477737 -0.10883692 -H 12.66742988 14.22647985 17.82081988 0.11641799 -0.25633595 0.22425696 -H 13.47715986 12.56311001 17.70400988 -0.20942594 0.70481042 0.00540922 -H 13.29818989 13.64478988 16.32303007 0.25058929 0.16303388 -0.30218728 -H 12.50000014 22.45333011 18.27880989 -0.34962956 -0.05442164 0.85506567 -H 14.85384014 21.21930903 14.34704997 0.18412322 -0.62787791 -0.14249970 -H 15.15839987 23.17569986 12.49999997 0.02546293 -0.84242417 1.08057767 -H 13.88485985 26.71543015 15.65886011 -0.57894698 -0.43772900 0.21777156 -H 13.15922985 26.51194010 17.19253003 0.03383326 0.34337099 0.47528304 -H 13.47600009 24.99190996 19.31934995 0.48085314 -0.27104824 -0.51131020 -H 15.55573009 23.67268014 22.49158990 0.02533516 0.67348674 -0.57215536 -H 16.57876999 25.91994016 22.88506903 -1.00213684 -0.81953313 -1.89523316 -H 16.49365987 28.37259001 22.22996013 0.37450918 -0.13057407 0.72160840 -H 15.08391008 28.88053986 21.11983002 2.51468509 -2.05559804 0.22237416 -H 16.83551008 28.50022001 20.46342001 -0.76112426 0.00728708 0.86680123 -C 17.78386213 19.26892004 19.02936011 -0.96998742 -0.01098220 -0.49058307 -C 17.77239892 21.40999594 18.84942987 -2.47792115 -0.23834982 -1.03361422 -C 16.50208987 21.39927093 18.07274990 1.79636514 1.09676286 0.10376609 -C 15.84437015 20.16062309 17.88706002 -0.19245706 -0.29956231 -0.11224457 -C 17.23075685 23.45869020 18.15086987 -1.18004176 0.07404959 -0.93800907 -C 17.33462397 15.37930984 18.80726007 -1.91184811 1.17237743 0.36100101 -C 15.88116013 13.56028999 18.07166004 3.31163964 -2.00714024 1.22397042 -C 14.80548007 14.24502992 17.80779004 -1.40695258 2.73382156 0.84910994 -C 14.94549991 15.73234998 18.14898986 -1.41222219 0.94775156 -2.71196752 -C 13.49984986 13.64025995 17.39874996 -0.11903133 -0.37087008 -0.04896690 -C 12.77837010 22.90095004 17.34895999 -1.21680338 0.45054856 -0.14632339 -C 13.61273992 22.63025013 15.34748990 0.05769662 0.77332018 -1.23498118 -C 13.55645004 24.06999995 15.06522002 1.11466618 -3.24418490 -0.37745873 -C 13.14392986 24.81914000 16.13152997 -0.51233251 3.06592880 1.02912320 -C 14.69441000 23.18562001 13.52506012 1.97761811 -2.60911591 -3.69917739 -C 14.52502006 24.09102995 20.75784996 0.79086435 0.45980560 -0.67692930 -C 16.00752988 25.67058020 21.88569985 0.14569182 2.06989926 0.80011144 -C 15.79592991 26.74291013 20.98687982 -2.15952785 -3.22681589 0.04045849 -C 14.76183015 26.41155008 19.85899986 0.38697901 1.79313026 0.41918809 -C 16.10068990 28.13462004 21.26005008 -1.25607884 3.11068998 -2.12117165 -N 16.56901014 19.15555019 18.37960002 2.03740593 -1.73796367 1.06082100 -N 18.45919794 20.40766243 19.37683017 -0.78155724 -1.62359532 -0.49490749 -N 18.10322512 22.71088011 18.88520984 1.66754062 1.56515900 1.00687852 -N 16.31213016 22.67847005 17.58892985 -0.91259025 0.45886688 0.48292836 -N 14.63930002 19.83165193 17.31983985 1.04644500 1.50996806 0.15095580 -N 16.21356015 16.16886999 18.49085987 0.36079486 -0.75937074 0.11790429 -N 17.05995310 14.04198016 18.70965000 0.10712402 -0.47231266 -0.69675909 -N 12.66093997 24.24251997 17.24796003 0.61831776 -1.63811443 0.55374282 -N 13.12815011 21.99262980 16.42390016 0.96078728 0.93803545 -0.60075826 -N 14.33618994 22.07179988 14.26597994 -1.15393578 1.52632288 1.22787028 -N 14.28044993 24.30227016 13.89169013 -1.86338668 3.59855673 1.95532841 -N 13.18474997 26.21511997 16.22884987 0.54287768 -0.83555324 -1.20307598 -N 14.34407007 25.11868008 19.86461016 -1.23806780 0.04434490 -0.23610369 -N 15.39637005 24.41601989 21.78764995 0.66146398 -0.06567055 0.63323106 -O 14.06088998 16.57706998 17.80761984 0.97870597 -1.34176349 0.97655854 -O 18.33453406 15.94393986 19.21781993 1.34559184 -0.52319819 0.08330816 -O 14.19513986 27.18769011 19.03830015 1.34741728 -0.33271950 1.26350569 -O 14.00461991 23.02135996 20.51690985 -0.39887982 -1.29664152 0.95137017 -60 -Lattice="37.32816 0.0 0.0 0.0 40.69232 0.0 0.0 0.0 37.18619" Properties=species:S:1:pos:R:3:forces:R:3 energy=-403.38430669 stress="4.58042571881723e-05 -2.0091842298838768e-05 7.491857541902287e-05 -2.0091842298838768e-05 -4.421210438374162e-06 6.400435424453799e-05 7.491857541902287e-05 6.400435424453799e-05 -0.00019027885318147818" free_energy=-403.38430669 dataset=MD22 pbc="T T T" -H 17.06033010 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17.93571995 0.78763546 -1.16672036 0.77388502 -N 14.91955993 19.88064196 17.44560005 -0.83574368 0.93048060 -0.77275705 -N 16.37133005 16.37927983 18.52369996 -0.24530466 -2.97982512 -0.13081028 -N 17.21358503 14.18514017 18.36619987 1.37954232 -1.14732299 1.13228922 -N 13.09418009 24.23236987 17.29047995 -1.54072171 -2.14170037 4.03050728 -N 13.10584009 22.00460010 16.47099993 0.41644858 -2.28298740 -0.21963509 -N 14.11346993 21.95252989 14.15440985 -0.31785023 -2.23062578 1.74564001 -N 14.45670995 24.16280980 13.92853012 -0.59030276 -0.06426403 0.36407304 -N 13.33719991 26.03426992 15.80079017 0.66150839 -2.07117897 -1.23005198 -N 14.50135990 24.96817006 19.77309999 -1.14903401 1.15701090 -0.23349766 -N 15.79516999 24.36517005 21.64115998 0.24461316 -1.08660853 0.95754220 -O 14.35344000 16.75513008 17.64640989 -0.72653386 -0.25913701 0.12471084 -O 18.39193406 15.67927009 19.44705986 1.33201655 1.61117523 0.34849753 -O 14.89802011 27.14234983 18.92440008 -0.72649008 -0.23841578 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24.36014008 25.57702994 21.94065013 3.30720336 2.81700960 -1.56699892 -C 23.48864718 24.55046010 22.12364007 -1.66385725 -1.55129984 3.19927717 -C 26.04378002 26.96859999 22.06105992 0.54131072 -0.13725347 -1.17756179 -C 20.67468001 20.43346005 20.06526000 -1.34224153 0.22015956 0.25621532 -C 18.83197017 19.79720988 21.57425014 2.69607933 1.21432591 -0.31233663 -C 19.46963015 20.35124986 22.67064008 0.41541821 1.69234456 -1.02906385 -C 20.66074010 21.25844004 22.39766011 0.74046978 -0.59715254 0.56667709 -C 19.04520009 20.33147980 24.10893011 -0.29620909 0.12214653 0.05317851 -N 17.12161982 15.39518014 17.58503984 -0.55106415 0.01342485 0.44049872 -N 16.37996996 14.34070983 19.68252982 0.05798549 1.77841991 -1.82867060 -N 14.28289008 13.27266008 19.31642995 -1.95846560 -1.36554058 -0.71496400 -N 13.93525989 13.59693003 17.08831003 -1.27665630 0.29427925 0.24919701 -N 16.27080991 14.87748985 15.48684001 1.14733629 0.58109234 1.56927287 -N 18.93562986 16.96440019 16.25246010 -0.08290228 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Properties=species:S:1:pos:R:3:forces:R:3 energy=-403.60841223 stress="-0.00015114037794353017 -2.4508558850642296e-05 -0.00012396349904346328 -2.4508558850642296e-05 -0.00031103634488884935 -0.00014445202669630667 -0.00012396349904346328 -0.00014445202669630667 -4.59651945009832e-05" free_energy=-403.60841223 dataset=MD22 pbc="T T T" -H 18.66733303 18.19062992 20.41048004 0.31032631 -0.50606066 0.53318881 -H 18.79857516 23.13213005 20.39213993 -0.68473109 -0.43876392 -0.16417323 -H 17.02866891 24.30712001 19.33109010 -0.70835159 -0.00472368 -0.62763223 -H 14.56557997 20.37104296 18.13459990 -1.88249131 2.22815425 -0.93131973 -H 14.63340993 18.66657005 18.29969982 0.68786755 0.48002358 -0.19337295 -H 16.43483009 17.09755997 18.78307997 -0.22410759 0.78442747 0.00334382 -H 17.17468396 13.11651020 19.09543986 -0.94230619 0.65045924 -0.61462635 -H 15.47696005 12.50000004 17.54268990 -0.54454527 -0.67203323 -0.25763149 -H 12.49999984 14.13186011 16.88898005 0.71227406 0.18330944 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0.25361057 -C 13.66068997 22.38313997 13.61609989 -0.49548783 -0.34868445 -1.51145924 -C 14.59375996 23.80580990 21.21404991 1.55429497 2.85020562 1.33939278 -C 15.91703992 25.54204998 22.37902000 -1.38122008 1.18542577 -4.17777144 -C 15.86957000 26.53706007 21.38463004 -2.16091329 -3.74852765 -0.15662120 -C 15.09635999 26.03736007 20.18668012 1.71310477 1.01195007 0.28910532 -C 16.65496987 27.74884982 21.29108001 0.53741582 0.41633620 2.37812728 -N 16.99227586 18.80419014 19.40355991 -0.05726747 -0.03148634 0.51166635 -N 18.47828494 20.23661591 20.52874993 0.98575669 2.33435691 0.45481931 -N 17.94896407 22.64222998 20.06308006 1.70699394 -0.59832479 0.68425928 -N 16.06599986 22.37482985 18.89726008 -1.42118235 0.61297824 -0.39630180 -N 15.06735998 19.60353000 18.41403997 0.77803538 -2.60600500 0.48436075 -N 16.10443013 16.14208992 18.55366016 0.89512735 -1.95419896 0.61142393 -N 16.50613012 13.82575013 18.71399009 0.64748383 0.34720780 0.45022808 -N 13.33572000 23.92858012 17.74824010 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18.93373995 -0.10740306 0.24859682 0.54128176 -H 26.49482994 27.52802000 20.12360009 0.42070810 0.47250788 0.44821423 -H 26.99239983 27.89082982 22.79327004 -0.43670687 0.00394178 -0.40859919 -H 23.24655003 25.18806006 24.06967490 0.76205820 0.64800221 0.28034646 -H 22.33655114 23.94265002 23.36317010 -0.15566119 -0.01336977 -0.27878646 -H 21.99697495 22.94402997 21.00483000 0.05536910 0.04077899 0.03475086 -H 19.62980010 19.78467419 19.56540008 0.81132442 1.14693783 0.33449179 -H 18.29111990 19.79169613 21.36886993 0.22844867 -0.19326684 0.11126191 -H 18.98816984 21.63258980 24.48097060 -0.75850314 -0.15852455 -0.77126461 -H 17.58756003 20.78250016 23.58334296 0.67399404 0.66037438 0.06488632 -H 17.85448995 22.55034014 23.48507417 -0.37717501 0.60921153 -0.02907930 -C 17.07233981 15.40065996 18.61592993 1.06215261 -0.42563799 1.23261844 -C 15.26454992 14.26527010 18.75281018 -1.41228605 -0.59733255 1.58272313 -C 14.96415019 14.39607014 17.40270003 -0.69966994 -0.49380738 -0.95202099 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25.53206013 26.38230987 23.04252992 0.34086053 0.77839946 0.07126386 -N 23.11028782 24.61193980 23.27019994 -1.05866922 -1.47959770 -0.54641164 -N 21.18174005 22.28809985 21.08521997 -0.85801404 -0.52603477 -0.23282977 -N 19.86940010 20.58775012 20.26226986 -1.94654128 -2.53909708 0.19975168 -O 18.33334004 17.03032009 14.34800012 1.58749965 1.02005097 0.68411947 -O 19.30063016 18.48906198 18.57347984 -0.62938318 0.41065827 0.93524130 -O 20.87872987 22.90435001 23.23599994 0.78524200 1.48999984 2.55597004 -O 21.34658014 21.43958020 18.88652006 1.02245920 1.08974484 -1.16909161 -60 -Lattice="32.98556 0.0 0.0 0.0 40.41566 0.0 0.0 0.0 35.5497" Properties=species:S:1:pos:R:3:forces:R:3 energy=-404.24442251 stress="-0.00016634179811394738 -0.00017512845110665594 -3.875902269063993e-05 -0.00017512845110665594 -0.00016677358571527597 5.6058913127288596e-05 -3.875902269063993e-05 5.6058913127288596e-05 7.896269884204767e-05" free_energy=-404.24442251 dataset=MD22 pbc="T T T" -H 18.90113589 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0.52685174 0.53513652 1.83549639 -N 15.91041994 24.89683992 22.19227990 -1.86160015 0.60627088 1.68187959 -O 16.36995992 17.14736991 16.76615997 -1.17992213 3.98281773 -1.30279744 -O 18.01011015 14.26239987 19.82542993 0.36215097 -0.00471683 1.28062465 -O 17.56456001 25.18910981 18.51597984 0.58849967 1.12366968 0.85546891 -O 14.27709013 23.63680008 21.10122014 -2.89357887 -1.97717039 0.79105551 -60 -Lattice="43.01331 0.0 0.0 0.0 33.67727 0.0 0.0 0.0 36.646836" Properties=species:S:1:pos:R:3:forces:R:3 energy=-404.38669563 stress="5.947273150972695e-05 -2.8035061438839342e-05 6.0022496116553e-05 -2.8035061438839342e-05 -3.206710130019643e-05 -2.4029778927104915e-05 6.0022496116553e-05 -2.4029778927104915e-05 -6.183026185373732e-05" free_energy=-404.38669563 dataset=MD22 pbc="T T T" -H 16.27257994 17.27052410 17.04647989 -0.25979842 0.15170475 0.53078413 -H 12.78079987 14.21806013 17.05407018 -0.76926845 -0.66948588 -0.12835599 -H 12.49999995 12.50000005 15.00569015 0.14888781 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19.96400993 21.03415991 1.05968673 0.14946076 -0.35595973 -H 20.54383001 18.00000003 18.99905006 -0.47889125 0.80305599 0.48683159 -H 19.18444984 18.09124994 20.94385001 -2.49516702 -1.14337977 -0.16733396 -H 20.60280986 18.13435011 24.03604590 -0.24693381 -0.30117278 0.04366972 -H 18.93203999 18.50435992 23.39243731 0.13710662 0.12516193 0.42826706 -H 20.08874016 19.78324987 24.14683588 -0.54021911 -0.71780697 -0.72339396 -C 15.78757003 16.48247396 16.47979007 1.55376212 0.01053030 -0.97174050 -C 14.38012979 14.89734009 16.01270013 -2.61971028 1.52392017 1.88570465 -C 14.92174995 14.59684993 14.82284003 0.00635332 -2.21374484 -1.06039025 -C 16.05191994 15.34244987 14.44895985 0.38185415 -1.11899894 0.22772399 -C 13.28300005 13.23846984 15.15549985 -0.34638983 -1.57500969 -1.64881895 -C 20.14925989 17.09187089 16.55895017 1.36379865 0.58090547 0.55387433 -C 22.32195982 16.59826012 15.74758006 -1.23752050 -0.60726944 -0.22462404 -C 21.80355996 15.79733987 14.76455983 0.78451352 0.84040105 -2.49589338 -C 20.38587009 15.89071213 14.45945990 0.17648576 -0.01408463 1.50663767 -C 22.62518000 15.46866992 13.51369998 2.45304969 0.38524879 0.55443642 -C 25.28102005 21.03182994 19.43059991 -0.15623824 -0.20822043 -0.74707774 -C 27.44454007 20.67735007 19.62417985 0.66901304 -0.19842058 -0.88145622 -C 27.38502987 20.57327013 21.00182017 -0.32289088 -0.31967549 1.88709787 -C 26.07737019 20.67791012 21.63768016 0.30630459 -1.94988124 -1.38369098 -C 29.46061004 20.18111011 20.51099994 -2.48792413 0.21338355 -1.80562893 -C 22.17807987 18.94504013 19.81513002 -0.85458731 -1.67765426 0.09148920 -C 20.07894990 18.58402014 20.99122007 2.75851462 1.27940072 -0.53538386 -C 20.58256006 19.06857004 22.14972001 0.69902393 0.13377982 1.47734804 -C 21.97482004 19.57755012 22.25602992 -1.69950612 -1.02151145 -1.53406783 -C 19.97054991 18.85665010 23.49969087 -0.07000243 0.78489724 0.30175239 -N 16.51354008 16.19176907 15.35789996 0.59384579 1.33403366 0.09462316 -N 14.69778008 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15.71842007 18.93066017 15.99179987 -1.29848032 -1.31526072 -0.50272420 -H 18.92896012 20.33847409 17.86760011 0.19681965 0.01425961 0.26237494 -H 19.58819404 21.80758012 16.08765999 0.61870482 0.38946013 0.41490773 -H 17.97854015 21.30632013 12.71436015 0.42274532 0.84530947 0.48136196 -H 19.36220003 22.24368997 13.51449005 -1.33325695 0.07722072 0.03185183 -H 17.54624016 22.81757007 13.57721010 0.62758604 -0.22075020 0.14071846 -H 20.53872604 23.57457982 16.18842985 -0.04589106 0.30211809 0.62285256 -H 17.22056004 26.24689014 14.28144000 -0.28059059 -0.09187405 -0.95982304 -H 16.05084001 28.03819006 15.60196006 0.00852769 0.34261262 0.79709585 -H 19.53841715 27.59912012 19.45276989 -0.14987771 0.06106242 0.11161253 -H 20.50676049 26.20402993 19.97782018 -0.69561892 0.29760580 -1.30224469 -H 20.91619488 23.83943001 19.06817992 0.30414540 -0.50442594 -0.72078237 -H 20.77554794 20.05617383 20.70162003 -0.14804135 0.74341667 0.65206692 -H 20.77803585 21.09810301 22.88945112 -0.09621307 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24.47333987 16.51096002 0.53564451 0.26718132 -1.23395108 -C 18.48057007 25.98778017 15.96243997 -0.62823165 -0.05757553 -0.76375640 -C 18.49912985 26.60693008 17.22867991 0.09839976 -0.30992950 -1.43541588 -C 19.62197013 26.17633018 18.04507003 -1.87931722 -0.80022480 0.31492963 -C 16.90367987 27.51108981 16.03557994 -0.41479839 -1.37502183 -0.26351179 -C 21.01259912 21.76733015 19.63994003 0.16994565 2.09129601 0.58616247 -C 20.96869984 21.73813982 22.07711886 0.01917575 -2.21158056 -0.99771415 -C 21.32490814 23.00109983 22.22639206 0.21255338 1.22525929 1.42874910 -C 21.17764390 23.80419016 21.03855006 1.80368962 -6.82152360 -0.95625311 -C 21.51470991 23.70591991 23.57698987 -2.20358729 -0.27157353 -0.46880333 -N 15.13854989 16.84863982 15.58647013 1.20378954 1.99264903 0.04815452 -N 14.57048007 14.86642002 16.65573003 0.81392430 0.87637676 1.78537801 -N 13.45791002 13.36786016 15.27751008 -0.90099613 -0.71055704 -2.65124326 -N 13.79447998 14.35175000 13.24898992 -0.29475262 1.30352940 -2.19807932 -N 14.76286008 17.42366999 13.37155011 -0.07231723 0.93509506 -0.69544028 -N 16.41145984 19.63774391 15.99534999 3.22312086 1.49365839 -0.61536400 -N 18.34631007 20.39153290 17.04323018 1.48417344 0.68436813 -0.29654534 -N 20.20284115 24.99200980 17.72541016 0.25217134 -0.14432143 -0.38328961 -N 19.24412007 25.00729999 15.51694009 0.45466027 -1.36991834 0.34513110 -N 17.42295997 26.51338010 15.21477009 1.65828364 0.85762226 2.44459751 -N 17.42769986 27.49638986 17.25221982 0.31895552 1.50839891 0.20257481 -N 19.95158815 26.70811016 19.21715992 0.69542055 0.70771245 1.44172727 -N 21.26611110 23.15970996 19.78850018 -0.68313776 -0.82157149 1.22482886 -N 20.79790488 21.08100198 20.84743986 0.48291561 0.55058036 -1.07616831 -O 16.08136013 20.06083694 13.86343006 -0.86527535 0.14818127 -2.80144718 -O 17.01346012 18.93348001 18.04517010 -0.24805578 -2.00634165 1.91664907 -O 20.93789790 24.92834011 21.09009983 -1.40210099 8.59840366 0.47421471 -O 20.95943710 21.29993009 18.51908013 -0.34651352 -1.33116946 -0.79720860 -60 -Lattice="32.23208 0.0 0.0 0.0 35.88464 0.0 0.0 0.0 37.93608" Properties=species:S:1:pos:R:3:forces:R:3 energy=-403.52720056 stress="8.843158623127001e-05 -3.5598522197584674e-05 -0.00018933420077527573 -3.5598522197584674e-05 0.00019275315591972468 0.00012778738457547214 -0.00018933420077527573 0.00012778738457547214 -6.047612275831307e-05" free_energy=-403.52720056 dataset=MD22 pbc="T T T" -H 17.99019492 15.21260988 17.45514002 -0.58858469 2.16057363 0.47047032 -H 17.77488785 18.89547991 14.08547986 -0.39637495 -0.81939367 -2.01788676 -H 17.56522204 21.23336995 15.05947012 0.16512314 0.69221297 -1.36759000 -H 17.57753211 20.24049005 19.47754014 0.58034878 -2.12317792 0.20524087 -H 17.97525793 18.85196010 20.52908010 -0.20265031 -0.18491237 -0.15980179 -H 17.55543702 16.39724008 20.30213016 0.77936041 0.00911625 0.93880738 -H 17.23191010 12.49999988 21.35537990 0.11197318 0.52670271 -0.07900625 -H 18.17582173 12.75913004 23.36810707 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12.74248998 21.89161984 22.84691996 1.28473298 -0.50876997 0.35584976 -C 17.87648594 16.38138015 17.43312003 0.89160103 -2.26096411 -1.21212127 -C 17.99388291 18.20374786 16.14025007 -0.45258395 1.17803307 -0.23600764 -C 17.84873509 19.10138992 17.25624002 0.57843298 -1.41976431 -2.09838686 -C 17.80312799 18.43151700 18.46030995 -0.19795349 0.63054822 1.94390031 -C 17.82741389 20.34222013 15.56401999 0.17546723 -0.14407582 0.73064733 -C 17.28886386 14.50014009 20.67223000 1.42480500 0.36941180 1.60128278 -C 18.00813401 13.71960001 22.86246996 -0.46192922 -3.25708313 -1.64895793 -C 18.29640871 14.92365995 23.31407813 -0.43669897 -0.73338981 2.79596212 -C 18.14384234 16.00801984 22.47379016 -1.55811310 1.93129167 -3.17548994 -C 18.60638011 15.10984991 24.77147117 3.00505771 -1.20010141 -0.47132006 -C 13.29642986 19.16547989 16.02838985 -0.05550913 0.41872636 -0.53270783 -C 13.84220987 20.64542991 14.46152011 -0.36048415 -1.65613188 1.75678773 -C 13.65995002 21.68751985 15.40460992 0.71459923 1.31860551 -3.07673151 -C 13.13441015 21.41126016 16.64271990 -1.69967383 1.95001398 1.67810958 -C 14.42478989 22.55290988 13.56219981 0.75052764 0.95560577 -1.32618262 -C 13.37053012 18.02626709 20.06472996 -2.19850213 0.39281114 -0.92517595 -C 13.91180989 18.90804994 22.26649983 -0.00289161 0.78065999 0.42464893 -C 13.72342015 20.22387008 21.94215014 0.13283166 0.31948605 -0.49613463 -C 13.26400986 20.47357011 20.58376989 0.41932294 -0.87790006 -1.71664524 -C 13.83026015 21.53825985 22.68942984 -2.13405751 1.71984897 -2.60580312 -N 17.76188092 17.08435486 18.54260014 0.11632642 0.41325881 0.86268338 -N 18.02228711 16.87129483 16.19151993 0.07595418 0.32601442 -0.61109627 -N 18.05235384 19.07629005 14.99825002 -0.19686971 1.01281594 4.06698660 -N 17.78847786 20.43295014 16.88584996 -0.14646715 -1.12082991 -0.58166128 -N 17.76427802 19.19172018 19.59406005 -0.46959739 1.94567745 0.14759747 -N 17.80411203 15.71809994 21.09621008 -0.38095555 -0.61345754 0.48313956 -N 17.53571615 13.45078997 21.58698991 -0.04513366 0.33218382 -0.21349093 -N 13.04390988 20.12316988 16.97545005 0.04129401 -1.48325887 -0.49418018 -N 13.58970988 19.32493006 14.69999011 0.38152887 0.71505433 1.36729983 -N 14.38057005 21.18542987 13.34750019 -0.09424290 -0.19095617 -0.93094574 -N 13.98049999 22.91250017 14.76978984 0.58240382 -0.44425539 -0.73763277 -N 12.56733989 22.41642014 17.48390999 1.44051819 -1.44779020 -2.18261544 -N 13.31903003 19.38067003 19.67380018 0.36668079 -1.17665061 1.87497162 -N 13.67150007 17.86927610 21.37930998 0.68739626 0.42101317 1.11041991 -O 18.13636966 17.17803387 22.82673986 0.53597154 1.56388282 0.50513564 -O 16.75227999 14.41462018 19.60070987 -1.18103229 -1.18545694 -1.72361173 -O 12.93908987 21.58812012 20.15533991 -0.31930073 0.28312222 0.01043474 -O 12.91426988 17.06927793 19.40307996 1.03181380 0.93542337 0.04818884 -60 -Lattice="30.853166 0.0 0.0 0.0 40.66469 0.0 0.0 0.0 34.480953" Properties=species:S:1:pos:R:3:forces:R:3 energy=-403.37182431 stress="0.000214815998143917 6.50221883452414e-05 -5.5978828323694396e-05 6.50221883452414e-05 8.138336205086635e-05 -2.448751248186982e-05 -5.5978828323694396e-05 -2.448751248186982e-05 0.0001335149740814393" free_energy=-403.37182431 dataset=MD22 pbc="T T T" -H 17.36815700 14.47377010 16.72072992 0.05878785 -0.64089280 0.71367128 -H 15.84848986 12.49999998 21.20628986 1.06655012 -0.95036954 0.78569341 -H 13.64336010 13.31814996 21.98095309 0.90744183 1.25605167 -1.49553638 -H 12.72814011 15.66616006 18.47200994 -0.51037844 0.29562282 -1.07637135 -H 13.04912997 16.43490000 16.86892009 0.60943710 -0.43443561 0.27203428 -H 15.69733989 16.74516020 16.11999000 0.01751888 0.62727378 -0.55381176 -H 17.98003298 19.37498515 13.86841998 -2.08728268 -0.44106534 1.10081434 -H 15.83106986 20.63912999 13.30036007 0.81920055 0.75944049 -1.02255402 -H 12.50000008 19.46992012 14.21189992 -0.00251955 -0.03555744 -0.56862914 -H 13.31031004 19.47964996 12.49999991 -0.11074924 0.40025875 1.53406722 -H 13.37229992 20.87578995 13.68363000 -0.46939710 1.50934412 -0.47043960 -H 17.75860197 23.67931005 18.74127998 0.11973042 0.08688625 -0.39764765 -H 15.97017012 28.16469002 17.09219013 -0.11846132 -1.26417158 0.16765978 -H 13.63857014 28.06052985 16.61155012 -0.33787574 1.11537905 -0.45318488 -H 12.66714001 23.53660993 17.78835988 0.13999019 -0.29485160 -0.04624914 -H 13.77138994 22.20428992 18.39994992 -0.93132965 0.65616584 -1.09697639 -H 16.05064012 21.42186997 18.30457009 -0.26708632 -0.91722351 0.40972778 -H 17.89084141 17.81816596 19.35556988 0.00228267 0.81041268 -0.20015710 -H 15.89935995 16.92379002 19.95471988 0.30464843 -0.94734767 0.47409321 -H 12.87949001 18.33088101 20.97269003 0.98027697 -0.58684997 -0.54595300 -H 14.07421006 16.86612993 20.65766997 -1.39261306 1.50051418 -0.23599982 -H 12.76554988 17.34135986 19.52353005 0.88352424 0.84228551 -0.20772029 -C 16.55275009 14.28759983 17.44829010 -1.06843809 0.94581517 -0.77275260 -C 15.56479007 13.54552983 19.29798014 -0.69275176 -0.15165130 0.62610949 -C 14.41795999 14.34554986 19.05848992 2.52326172 -0.27349773 -1.66148441 -C 14.36642009 15.00818993 17.79863003 -0.96668427 1.15842030 0.75601723 -C 14.16131996 13.72495016 21.01885002 -1.06289307 -2.13180785 2.66018419 -C 16.98398294 18.08105911 15.21640008 0.34554945 0.81553944 -1.47932418 -C 15.86772002 19.76167992 13.89220011 -1.53397170 -1.27045994 1.05475970 -C 14.60321999 19.36749593 14.30483988 -0.54327375 -1.25522458 -0.08428001 -C 14.39339007 18.24914010 15.22894011 3.56665231 -0.59719840 -0.63963653 -C 13.35239006 19.81871987 13.60159016 0.20161585 -0.57770960 -0.30742325 -C 16.88303601 24.14694992 18.27323001 0.48101463 0.83776688 0.52261742 -C 15.87165010 26.01826983 17.50738011 -0.76856676 -3.87563347 1.57757577 -C 14.62639010 25.22502006 17.48991999 -0.26812123 3.32615761 -1.01647780 -C 14.61602004 23.90898016 17.88180016 1.79737848 -0.00370181 -0.26924435 -C 14.16253002 27.17872988 16.87813996 -2.54955743 1.45566350 -0.24302274 -C 17.24023700 19.80155002 18.87290998 0.61937626 -0.05730075 0.76677060 -C 15.91628013 17.95286408 19.69192985 -1.81420270 1.09680729 -0.11597271 -C 14.70570001 18.63940889 19.73545999 0.67989050 -0.35495105 -1.85787910 -C 14.71578005 19.92086998 18.96621992 0.95495903 -0.80455715 1.24953647 -C 13.53850993 17.80023283 20.20113008 -0.37211169 -0.74385291 1.65429545 -N 15.46549008 15.10139990 17.07481000 1.85950131 -1.35321485 -0.26676491 -N 16.65482008 13.43736012 18.48415999 -0.39180095 0.63385952 -0.03557332 -N 15.29216995 13.04667005 20.61245992 -0.51350447 1.92866136 -2.40587238 -N 13.62466987 14.50483020 20.11451014 -1.33229182 -0.48073786 1.00182360 -N 13.20938008 15.66602994 17.55225983 -0.39104758 -0.24739944 0.93546698 -N 15.73003993 17.61632108 15.49552994 -1.38003243 -0.64555275 1.42134513 -N 17.00534691 19.11236689 14.25547005 1.00754420 1.37616139 -0.90513252 -N 15.80229990 23.33703007 18.26909988 0.82921115 1.19460826 -0.26406635 -N 17.05800586 25.48733008 17.95361985 -1.37439525 -0.80094421 -0.30187285 -N 15.46377001 27.25678982 17.17986002 1.71848222 1.81997670 -0.52960826 -N 13.48629002 26.08745998 17.05360008 2.88429470 -2.37120263 0.86474016 -N 13.59064993 23.10693014 17.83740007 -1.67372450 -1.47304925 0.99177248 -N 15.99615003 20.37370018 18.57172989 1.09767303 0.88621648 -0.06371962 -N 17.08516189 18.44855039 19.27004988 0.87809546 0.01076068 -0.25686355 -O 13.38854997 17.72729990 15.70687991 -0.24352112 0.58451298 -0.33309024 -O 18.08807213 17.70363793 15.57959003 0.30570105 -1.20372639 1.06754126 -O 13.75877994 20.65456997 18.72198995 -1.03055553 -0.33701493 0.17973823 -O 18.35316592 20.35757988 18.90814986 -1.46045139 -0.40740880 -0.60676325 -60 -Lattice="30.900066 0.0 0.0 0.0 41.99424 0.0 0.0 0.0 33.26886" Properties=species:S:1:pos:R:3:forces:R:3 energy=-404.18912095 stress="-6.38799297601135e-05 8.647092848653806e-06 2.0958918988115598e-05 8.647092848653806e-06 4.055640879814791e-05 -5.5138714953841375e-05 2.0958918988115598e-05 -5.5138714953841375e-05 2.826567271802248e-06" free_energy=-404.18912095 dataset=MD22 pbc="T T T" -H 17.27400395 15.30296982 15.74828996 0.15485601 -0.31431476 -0.21160737 -H 15.72582999 12.50000002 19.27558990 0.57307890 -0.71109964 0.24993866 -H 13.61533015 13.22697995 20.57608993 0.11439658 0.00123360 0.24912469 -H 12.49999999 16.58713982 17.24103011 1.56221601 1.13047265 -0.90249552 -H 13.20504989 17.54535011 15.97885015 0.83055582 0.38749705 -1.00722051 -H 15.91405991 17.66998020 14.99639010 -1.03250336 -0.86321008 0.35430668 -H 18.18168103 20.92261004 14.36589996 -1.03550329 -1.30799881 -0.77329707 -H 16.41034000 22.14990010 13.40690012 0.65033053 -0.94247088 -0.13532259 -H 13.88105990 22.37351985 12.73779015 -0.08370017 -1.22836603 0.08921380 -H 13.14806986 21.43239996 14.07548011 0.43857403 -0.26361742 -0.28719717 -H 13.18404989 20.66757986 12.49999998 -0.84020585 -0.11698008 -0.77713434 -H 18.00682590 24.30421007 16.69870011 -0.06338377 -1.01464689 0.40254156 -H 16.73780005 28.98984003 16.41371008 0.27411479 -0.40292537 0.04530142 -H 14.46114004 29.49423998 15.66060988 -0.30390331 0.34360401 0.20609676 -H 12.76603998 24.46783979 16.23865998 -1.22914722 1.06941541 -0.14313843 -H 13.76143987 23.28922987 16.94690012 -0.14831723 0.12696870 -0.26684491 -H 16.03803993 22.58648986 17.33270012 0.04675000 -0.18770015 -0.41739943 -H 18.35566694 19.40738227 18.17852995 -0.86571092 0.30925994 -0.18850829 -H 16.70775004 18.27706993 19.23939006 -0.60439118 0.83346019 -0.07437589 -H 14.12775985 19.58459796 20.76886002 -0.64462690 1.89231639 3.02503541 -H 14.47552989 18.14287985 20.16105991 0.10538976 -0.44091487 -0.60432012 -H 13.13691988 19.09498880 19.45493002 -0.07091918 0.12721292 -0.34259523 -C 16.38627008 15.12548998 16.35542004 0.67882124 0.55383843 -1.34975155 -C 15.38277005 14.06266994 17.95408990 -2.52720248 1.38068143 -0.16475662 -C 14.26096014 15.00211007 17.98696985 2.18481289 0.30903364 -0.09457814 -C 14.39999994 16.07454007 17.02882003 -0.70905681 -0.34192922 -1.51052191 -C 14.04353986 13.75876980 19.73883017 0.29313833 0.35394192 -2.00770304 -C 17.28904888 19.02541610 14.58599010 -2.07582657 0.10970624 -1.26079093 -C 16.28364015 21.03752014 13.49663988 1.79052139 1.97811506 0.62917835 -C 15.03635991 20.60489002 13.36637000 0.01027786 -2.00135365 1.30579942 -C 14.88127990 19.26247695 13.96482988 -1.22958500 -0.84291037 0.95879371 -C 13.74459996 21.31582017 13.13940984 0.65265977 1.76692211 0.21910998 -C 17.09399685 24.87949001 16.75794996 0.51569002 1.16006955 -0.87608778 -C 16.24435010 26.92720012 16.53390015 0.13184004 -2.33277144 0.21636230 -C 14.93259007 26.37482007 16.41824995 -1.02427396 1.13537638 -0.54288682 -C 14.78088002 24.96129983 16.59731992 -1.20117942 1.43838264 -1.37224604 -C 14.72234015 28.52564997 16.05261985 0.78496348 -1.99588875 0.34522196 -C 17.39576597 21.07613006 17.60361011 0.15069091 0.33333091 -0.47538621 -C 16.40427988 19.29441315 18.87304002 1.03743833 -1.88066024 0.12333037 -C 15.19675999 19.85692179 19.05341014 0.13444451 -0.88536285 -0.19534696 -C 15.02796993 21.13515003 18.40256012 1.61049555 -1.52462265 -0.22200384 -C 14.14714006 19.13946112 19.85655003 0.63141038 -0.87298893 -1.75631314 -N 15.48498005 16.11456016 16.20598996 0.00682487 -0.48723871 1.30728261 -N 16.36155003 14.00761003 17.07441999 0.97088625 0.26273271 0.10334885 -N 15.16077995 13.27347009 19.00876999 -1.31719366 -0.23226446 1.79889060 -N 13.48622998 14.79706017 19.10847010 0.15932426 -0.49470137 0.28764308 -N 13.39229996 16.93617999 16.75020996 -2.84225962 -1.69672924 3.06398673 -N 15.96717002 18.55604396 14.50717983 0.97210252 1.96470928 -1.17970419 -N 17.41649806 20.29108890 13.96908996 0.44309420 1.84747497 0.70245117 -N 15.88201994 24.26100010 16.72795010 3.12178891 -0.27212495 0.95055474 -N 17.43536997 26.19261000 16.62140990 -2.67452330 0.34039567 0.56466709 -N 16.04503015 28.24385981 16.42283007 0.22707231 2.71903631 -0.86420080 -N 13.99675006 27.42355020 16.04086996 0.81608552 -1.12241329 0.62079784 -N 13.68269013 24.18674001 16.44339987 0.75385358 -1.04904761 0.89753199 -N 16.14190989 21.57478017 17.61175000 -1.93485140 1.66396206 0.65415789 -N 17.41428098 19.84589914 18.13808998 1.87501828 -2.01868834 1.00631773 -O 13.73229988 18.83307912 14.17495001 -0.25400686 -0.55012111 -0.04486639 -O 18.12588509 18.29285010 15.07127997 1.48453965 0.35391059 0.49952764 -O 13.99294997 21.75346020 18.48010983 -1.86704826 1.96341236 -0.39734334 -O 18.40006601 21.60549013 17.12966992 0.39126224 0.53958907 -0.43056845 -60 -Lattice="38.5815 0.0 0.0 0.0 39.9516 0.0 0.0 0.0 37.826726" Properties=species:S:1:pos:R:3:forces:R:3 energy=-404.50515741 stress="-7.990692058412041e-07 -7.142942202143512e-05 0.0001161895870800114 -7.142942202143512e-05 -6.119830281323252e-05 2.523221190171545e-05 0.0001161895870800114 2.523221190171545e-05 -1.1622239245197704e-05" free_energy=-404.50515741 dataset=MD22 pbc="T T T" -H 18.37150988 14.93405990 19.36801982 -0.35918377 0.13043444 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23.81923781 0.64319329 0.50466073 -0.69909908 -H 22.35998202 22.50095007 23.21899009 -1.37855262 -1.90702713 -0.08776425 -H 22.41024098 21.18820002 21.55144994 -0.79112949 -0.60231719 -1.15684950 -H 20.11567996 17.96931119 19.87457983 0.92934378 1.48482833 1.01661105 -H 19.72661987 17.22598810 22.04029001 -1.06132184 -1.90874702 0.03777264 -H 20.86449016 18.36983717 25.32672590 -0.85810056 -0.01151283 -1.25635162 -H 19.86917002 17.23434118 24.24171506 0.05794666 0.18964649 0.49396312 -H 19.18802984 18.82810000 24.70148416 0.23637978 -0.17356292 0.38293754 -C 17.50741006 14.55362997 18.79461999 -0.86957975 -0.92422043 -1.19075854 -C 15.42610017 13.67817016 18.70686993 0.87891938 -0.29967480 -0.13967242 -C 15.46758995 13.44760988 17.31119992 -0.22311689 -1.15587976 0.94702437 -C 16.75262011 13.68678013 16.74523985 -2.85653409 -0.93377657 -1.37999588 -C 13.54205982 12.80691007 17.96511015 -1.02678354 -1.44119668 -0.82236841 -C 19.69578013 17.06723083 17.26466018 2.81602919 2.64710893 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15.54567002 24.85772982 23.78650105 -1.00235029 -0.06409458 -0.81472238 -C 12.57309987 17.85351017 17.95488996 0.53561948 0.65429208 -0.41926452 -C 12.68503983 15.69212982 18.55437006 1.01411316 1.18305769 -5.76941928 -C 12.99163001 15.47978992 17.10764986 -0.31082921 -1.47302820 0.25721103 -C 12.93898990 16.48794996 16.12515984 0.58478448 1.15060303 0.41275597 -C 12.90442010 13.55694013 17.96520015 0.05881595 -2.11208106 0.43667885 -C 15.13430995 20.43425388 17.22016986 2.54262749 0.95956778 -3.84681108 -C 17.02113017 20.83750006 15.76993989 1.50636129 2.28390994 0.52841233 -C 16.41407001 20.56662011 14.61770003 -1.90925659 -2.05918770 0.56029101 -C 15.12336987 19.80010090 14.71770985 3.36489872 3.84472944 4.24278500 -C 17.20868999 20.57613117 13.42330016 1.59423068 -1.75719043 -2.55588273 -C 20.74627992 22.46685001 19.91939014 1.25876630 -0.04740087 -0.85886973 -C 22.79974013 23.07459988 20.55688986 -0.29252459 -0.62178108 0.32045384 -C 22.33740982 23.23979997 21.87554994 3.19321184 0.56330342 1.87700196 -C 20.97808992 23.34213987 22.06344988 -1.39064392 1.48855956 1.32870452 -C 24.42319019 23.81364999 21.89234982 -0.48484420 -0.71418985 2.02930188 -C 16.80537003 21.87315991 20.38201012 -1.11316762 0.30231232 0.62621949 -C 14.68098995 22.46583011 21.55369993 -1.43570419 -2.36781743 -0.67773692 -C 15.21113981 23.47903981 22.20172017 2.89915445 1.53150412 1.90090316 -C 16.75055996 23.62815982 22.07168987 -1.56227010 -1.35680420 -0.44151069 -C 14.65245991 24.29005990 23.35661414 1.50438849 0.79129671 0.11108270 -N 12.77594993 17.77128012 16.61339001 -0.62446471 -1.45619003 0.62015866 -N 12.55601986 16.96573984 18.95020014 -0.71302398 -0.85589056 1.37645656 -N 12.62129990 14.40817018 18.95983007 -0.45043206 0.93895278 3.42085803 -N 13.15284985 14.10095003 16.83558983 -0.09846602 1.65674578 -1.36926524 -N 13.12092999 16.32923008 14.76803999 0.06550357 -3.10841180 1.98252758 -N 14.57271983 19.93206284 16.05590998 -0.43193669 -0.38553478 -0.48795501 -N 16.45763986 20.92331998 16.98908988 -0.84720752 -0.24211885 2.29302822 -N 20.21697619 22.91053996 21.03284002 -1.32307145 0.52342050 1.74893743 -N 22.04593003 22.56975006 19.56107995 0.11365070 0.33725680 -0.20651984 -N 24.13753995 23.46081014 20.59920983 0.17683494 0.25264787 -0.02635712 -N 23.44318983 23.61169006 22.81372994 -0.59933628 0.52148785 -3.73729937 -N 20.42717997 24.05892005 23.15512993 3.27231231 -1.72571445 -0.48631629 -N 17.43577002 22.79673987 21.18276998 -1.37999136 0.59701270 0.87740927 -N 15.44695999 21.61499985 20.68856013 -2.13043155 0.65207862 -0.31021737 -O 14.63726984 19.18921190 13.84639990 -2.74874507 -2.84024926 -3.46902497 -O 14.52005999 20.58189499 18.23813018 -1.57322667 -0.00595374 2.75480871 -O 17.43147981 24.33554996 22.79453003 0.62914676 1.32461616 1.02191405 -O 17.40185019 21.30236997 19.47514015 0.64167393 -0.65984740 -0.75988534 -60 -Lattice="34.93685 0.0 0.0 0.0 38.8679 0.0 0.0 0.0 34.0241" Properties=species:S:1:pos:R:3:forces:R:3 energy=-403.77225861 stress="-3.0408226763210054e-05 -4.752223881658079e-05 7.433946947779604e-05 -4.752223881658079e-05 -8.026507086078185e-05 2.8651060940509262e-05 7.433946947779604e-05 2.8651060940509262e-05 9.766941295265218e-05" free_energy=-403.77225861 dataset=MD22 pbc="T T T" -H 22.43684999 18.25304992 18.17757991 -0.70857078 -0.42618167 0.65634327 -H 22.36939986 13.86508983 20.61743996 -1.50252563 0.69112690 -1.53597970 -H 20.28461705 12.49999982 20.07023988 -0.29464437 -1.08738428 0.64175090 -H 17.61335004 16.17565006 17.94645012 1.49094972 0.93331674 -0.69953160 -H 18.32440997 17.57243995 17.10567003 -0.36395416 1.40749621 -0.65747430 -H 20.24386985 19.37124714 17.37155987 -0.30697790 0.03482096 -0.26635367 -H 21.91136483 22.36426006 15.51935013 0.57821031 1.41185622 -0.94173566 -H 19.86341000 23.02671017 14.26369004 0.12626633 -1.13829869 0.48252518 -H 16.78174017 22.19953984 15.62892985 -0.06197678 0.40850768 0.85108049 -H 16.60372014 21.09271187 14.38947986 1.03262750 0.20424335 -0.18375176 -H 17.40056017 22.72383011 14.08834990 0.01191522 -0.30515712 -0.07836672 -H 18.71800013 25.90805989 15.13975992 0.90400813 -0.55566552 0.47809546 -H 14.79727014 26.36790018 12.50000012 -0.63799063 -0.02628269 0.71539390 -H 12.50000001 26.29307986 13.77601002 -0.32113100 -0.40013677 0.24386748 -H 14.36886994 25.03605000 18.03071999 0.83871764 -0.11190770 0.06248522 -H 16.02018007 24.93779001 18.67221003 -0.02693577 -0.24736303 0.21230645 -H 18.30707011 24.15540988 18.44170015 -0.08542928 0.49511417 -0.55483404 -H 21.58465392 22.12202015 19.49721007 -1.04132469 0.18738891 -0.11519743 -H 20.49454490 20.48876689 20.44366016 -0.95342211 -0.08759466 -0.43531150 -H 17.34315997 19.46941696 19.91693001 0.10889356 0.43896904 0.91718250 -H 16.62685009 20.85946716 20.95230004 1.21250496 -1.62700269 0.25659904 -H 18.23665000 19.88372390 21.52409988 -1.04588581 -0.74818565 0.47799546 -C 21.72929388 17.44859011 18.53602993 1.20633052 1.73310569 -1.74395612 -C 21.39843492 15.45782991 19.38387988 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20.07879987 23.41313016 19.08097012 -0.45575242 2.38734880 -0.83224726 -C 19.79788000 21.22803591 19.97655010 1.52140254 -1.26144270 1.90347263 -C 18.47673987 21.29136998 20.15321990 -1.55672846 1.07127721 -2.08648377 -C 17.84180001 22.41437011 19.34969995 -0.12255382 -1.69470238 0.06003257 -C 17.58001994 20.23129659 20.71696011 -0.43573499 1.54629105 -0.75860624 -N 20.49131498 17.54458993 18.10641000 -0.12046049 1.96401771 -0.79742304 -N 22.27218004 16.43103004 19.11065002 1.55416292 -2.01819271 1.87118574 -N 21.57520385 14.17315991 19.95714003 0.65574000 0.07468446 1.25464693 -N 19.39003001 14.21053995 19.25042001 0.64720915 1.32625005 0.84583873 -N 18.45012987 16.76518010 17.66669002 -2.84717602 -2.72644007 0.93518359 -N 20.12485014 20.17806856 16.70736010 -0.60307786 -1.46489316 1.26769678 -N 21.11307073 21.77540010 15.48001010 0.20914984 -0.33370046 1.46028043 -N 17.24939995 25.25878989 16.53841003 -0.96274190 -0.01785172 -0.86646432 -N 16.95508983 25.94439982 14.23483012 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0.00010902200652059347 1.4854729304510895e-05" free_energy=-323.87843283 dataset=MD22 pbc="T T T" -H 15.08270995 15.60584986 15.73414987 -0.30695602 -0.79551358 -0.27867134 -H 13.41923003 14.80015985 15.77821003 0.76624711 0.12628570 0.64134621 -H 16.17333589 17.42804104 15.87722987 0.17503726 0.71119022 0.55949106 -H 16.04270013 19.24627013 15.81678986 -0.08697650 -0.08684725 -0.04203937 -H 18.00973015 16.97928913 15.36489012 -0.01059538 -1.15663741 -1.87216203 -H 17.58089110 15.44235005 14.37382002 -0.23425115 0.52232675 0.12957353 -H 21.78975992 16.41941911 15.53339991 0.11809236 0.23841594 0.76497926 -H 20.17062008 16.73242304 16.20407492 -0.36009808 -0.69325412 0.25106363 -H 13.74651996 15.52976991 18.48362993 -0.25592676 0.69640786 0.12846417 -H 15.37501987 16.07989011 17.75628792 -0.52280409 -0.78518547 1.03543437 -H 12.50000008 17.01535006 16.43213584 -0.48290018 -0.10283962 -0.32406895 -H 20.02533985 17.76408409 18.09590988 -0.35742049 0.31098211 0.76682282 -H 21.30647010 18.55431010 19.05413990 0.05414209 0.02598056 -0.15523433 -H 13.47596998 18.88823004 15.86481992 -0.38018215 1.38615239 0.07879879 -H 15.19366990 18.43291017 13.30777998 -1.19794063 0.93277151 -1.34980631 -H 16.93754971 17.19267588 12.50000007 0.13319716 -0.24839522 -2.58140967 -H 19.19690988 16.02658011 12.54072015 -0.29239119 0.35944122 1.16117476 -H 17.93707290 17.75576100 18.36832989 0.19284117 -0.45400744 0.10718371 -H 16.59717206 18.87917995 18.12487010 0.12044284 -0.30373263 0.46359589 -H 21.24213016 16.28267995 13.41681010 1.37158533 -0.26225581 -1.20357101 -H 21.10442008 19.10786002 14.77064017 0.71804955 -0.07341089 0.42864329 -H 21.22136017 20.23126001 16.74803500 -0.13182904 -0.75841606 0.31383293 -H 20.15258984 20.77238004 19.01948014 0.36954848 0.60345428 0.19180533 -H 17.83427014 20.64983986 19.41184009 -0.12806427 0.40207461 -0.34143599 -H 17.52157702 17.82557610 21.02163989 0.39391159 -0.50261974 -0.31503008 -H 14.50227004 20.64815994 20.81377993 0.12619797 -0.91581023 0.07616877 -H 15.42917986 20.22261984 19.43069004 -0.19794483 0.06090018 -0.39730421 -H 15.41757997 18.48035991 21.85945993 0.11280052 -0.17809825 0.50583029 -H 12.86087992 18.63002007 20.17438990 -0.58902599 -0.50770347 1.07664815 -H 13.93737985 18.26231602 18.77137014 -0.74517259 1.60562773 1.23915356 -H 13.00631994 19.91925991 18.96887003 0.61916045 -1.10994974 0.41024111 -H 14.46489008 12.49999996 19.12474000 -0.10373296 1.82968680 0.99778635 -C 14.11360007 15.54310015 16.26368206 0.06501684 0.21827044 -0.94597995 -C 15.63854010 18.29395406 15.43607983 -1.23388744 -1.49589951 1.33972230 -C 17.91296891 16.50978091 14.27321999 0.16024059 0.99201778 2.64768060 -C 20.86600990 17.01490588 15.42173991 0.77807273 -0.15357030 0.12629491 -C 14.52824007 15.33427005 17.76149613 0.57233266 -0.02332512 -1.44401763 -C 13.51074014 16.90397709 16.04340012 0.30535687 0.06114177 1.75817444 -C 20.48576012 18.74229006 18.34084988 1.68842439 -0.72064372 -2.88907444 -C 14.15338990 18.07465514 15.88990989 1.22253220 -0.54207512 -1.52194842 -C 15.87789017 18.05790715 13.99624013 1.73248872 -0.73038588 0.40528473 -C 16.91136742 17.32702110 13.52043995 -0.95597169 0.04246617 1.87586354 -C 19.23818001 16.40481786 13.62340013 -1.80979346 -1.07084523 -3.20410443 -C 17.43929599 18.61272010 18.80607010 -1.26254921 0.82735706 1.57128166 -C 20.45294996 16.54772906 14.04595002 0.57053586 1.52989032 2.48952226 -C 21.12624003 18.49060015 15.69235983 -0.78285825 -0.78294133 -1.38937050 -C 21.05960988 19.12304986 16.86020695 -0.38474173 1.97976233 1.80066221 -C 19.63223999 19.85985008 18.80106015 1.11274577 -0.64269292 -0.54359870 -C 18.32846993 19.82151997 18.90409008 -1.61349241 -0.31436569 1.13617876 -C 16.90028017 18.33776214 20.29421989 -2.89856088 1.20997610 0.12493210 -C 14.82618997 19.74715986 20.21398986 -2.19299983 1.71277046 -1.61521935 -C 15.67186015 18.81672004 20.86548989 4.70546573 -2.07143395 -0.75839328 -C 14.95513010 13.89806012 18.08032100 -1.35566020 3.41068309 1.54281077 -C 13.56943015 19.09080993 19.53158006 1.15657828 0.63914477 -2.54600461 -O 14.35541008 13.52510003 19.23085988 -0.91787242 -2.79944015 0.26649612 -O 15.71754988 13.17111983 17.55846505 2.45155533 -2.15288232 -2.69449777 -56 -Lattice="34.87496 0.0 0.0 0.0 35.4341 0.0 0.0 0.0 32.61988" Properties=species:S:1:pos:R:3:forces:R:3 energy=-324.36397501 stress="0.00012840202342815263 -0.0001635204612267926 -3.9683596161984395e-05 -0.0001635204612267926 -9.725139412045527e-05 -3.219149457707528e-05 -3.9683596161984395e-05 -3.219149457707528e-05 0.00013088965178838292" free_energy=-324.36397501 dataset=MD22 pbc="T T T" -H 16.68811999 13.50520015 14.36180998 -1.10641321 -0.82531041 -0.63893991 -H 18.27205384 12.67082986 14.62235997 -0.34165389 0.06371204 -0.36045163 -H 15.20625016 12.49999993 16.46387419 0.10545942 1.06360868 -0.39674476 -H 14.99940014 14.02756009 15.30718988 0.46245259 -1.21229014 1.94300486 -H 15.09111989 16.47410611 16.75604393 -0.89790553 -0.59420809 0.92855587 -H 13.51647988 17.23421255 17.07619403 0.88994999 -0.78708054 0.75556853 -H 16.59274988 18.71821994 17.44216886 0.45187055 -1.03748299 0.58765935 -H 17.10955215 17.01058795 17.42747295 -0.29956805 -1.57104666 -1.48862240 -H 18.23948097 14.00533015 12.56477003 0.01352803 0.88542803 0.67794968 -H 19.30827016 14.93501995 13.72715988 0.19361195 -0.05189411 0.15838277 -H 18.73863198 14.26271991 16.45900013 -1.16779891 0.18715612 0.00337871 -H 20.09954010 15.78121000 17.53320996 0.30903046 0.28371942 0.58552548 -H 19.03691995 16.75421692 16.59110412 0.21047273 0.25513375 0.75677323 -H 16.64211992 14.47368001 17.90327011 0.22847618 -0.11658786 -0.23344645 -H 13.14009989 13.29794008 17.45078997 0.66446993 -0.42059388 -0.64870209 -H 12.49999999 15.36305998 18.01680001 -0.66690270 -0.32822509 0.51251638 -H 13.98993013 16.82774586 19.62281991 -0.78291477 -0.52884196 1.27071128 -H 18.91815013 19.55293005 16.67138686 0.55797422 -0.59989872 -1.20150373 -H 18.97954994 19.00872996 14.85806013 -0.63545190 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13.62837015 14.61807013 1.10700959 -0.00116099 0.99524977 -C 15.21983988 13.63668015 16.42406424 -2.16715244 0.71334692 -1.24232210 -C 14.23704991 16.42148895 17.52296015 0.93532030 3.94928070 -2.05583194 -C 16.88588612 17.79570697 18.07736991 1.25983416 2.79299330 0.53334009 -C 18.29727889 14.57102989 13.54138999 -1.65258495 0.97051804 0.20458859 -C 17.69806012 14.08038985 16.06062397 0.05532440 0.36203189 0.80290130 -C 19.88536007 16.84488817 17.32845302 -1.11134233 0.72851537 -0.43154092 -C 16.57502991 14.15340004 16.85214014 1.05003385 -0.35618214 -0.41202788 -C 13.88981005 14.07013983 17.18709412 1.01983615 -3.46792353 -0.55701462 -C 13.48284995 15.22096995 17.61099990 -0.41332368 0.83835140 -0.06812622 -C 14.71711001 16.86864815 18.85969999 -0.27165356 0.95436614 -1.08676318 -C 19.51106003 19.45441014 15.70389297 1.54837001 -0.63877396 0.60795289 -C 15.83192996 17.55354998 19.08443009 0.55480159 -1.31263716 0.31667847 -C 18.20861314 18.07330090 18.78823995 -0.47537406 1.49968163 1.61459724 -C 19.48292988 17.73164389 18.52651010 -1.34209548 -1.54218471 -0.79731771 -C 20.98437015 17.49562798 16.54809187 -0.62776922 0.07244241 0.41317076 -C 20.83399002 18.61961995 15.84907296 -0.97851285 0.06810479 -0.47113041 -C 19.98072007 20.79320009 15.26902984 -0.78014704 1.15814234 1.94322703 -C 20.23780014 21.79441007 17.63486003 0.60539198 -1.54695924 2.02586833 -C 20.20765004 21.80314990 16.15133301 0.26681596 0.29134758 -1.65315252 -C 17.33054186 15.86635991 13.54667995 0.93528628 0.53616445 -1.32029474 -C 21.66925996 22.22698000 18.22713006 -1.20053936 -1.14702863 -1.03102554 -O 16.34788999 15.70332018 12.60707997 0.53534393 -1.83263805 -0.05597488 -O 17.44313916 16.94870796 14.12018996 0.34116809 -1.31100826 0.18904048 -56 -Lattice="39.44042 0.0 0.0 0.0 32.23436 0.0 0.0 0.0 35.82465" Properties=species:S:1:pos:R:3:forces:R:3 energy=-323.92187387 stress="-0.00011067110685428872 0.0001025799140159317 -5.8202284810171665e-05 0.0001025799140159317 -1.3154829328040086e-05 -0.00014575702639038285 -5.8202284810171665e-05 -0.00014575702639038285 5.160573992068079e-05" free_energy=-323.92187387 dataset=MD22 pbc="T T T" -H 16.36508999 15.86217591 15.30909994 -0.56011607 -0.34169386 -0.69572340 -H 15.39249988 16.23117875 13.75150004 0.55558999 -0.87084063 -0.82256328 -H 17.71814999 18.72901995 17.13041511 -0.51165598 0.57887842 2.40107865 -H 18.38008014 19.17950996 15.71258008 0.45386368 0.11649527 -0.64048218 -H 19.06410008 17.41639007 13.04224004 -1.21725672 -0.30673186 -1.34451952 -H 19.50300411 18.60427007 14.18822008 0.31887050 -1.33789096 -0.20469460 -H 21.45195996 15.84041514 15.79427604 -1.33505922 0.05861819 0.34216060 -H 22.97598985 16.72403115 15.93430887 -1.00095377 -0.27163783 -0.68529539 -H 13.36065013 16.53476808 14.96292993 0.09383012 -1.09313188 -0.08067947 -H 13.86362000 15.86489585 16.50037595 1.09507899 -0.08354440 -1.86453178 -H 14.53302016 18.13658013 14.63999005 -0.83336175 0.79563484 -0.58333266 -H 23.77564989 15.91962302 17.50357398 0.08602647 -1.33140983 0.48243204 -H 23.54463986 14.16616990 18.09270999 -0.21000798 0.05594824 0.59051624 -H 16.03255992 19.73436000 15.30164017 0.11956895 -0.51936651 0.48133915 -H 18.02339005 16.38131286 16.90439883 -0.12237012 0.31365944 -0.69057431 -H 19.36879901 15.60753607 15.27205009 0.22471599 -0.27766689 -0.74138842 -H 21.07453092 18.04784990 12.49999993 0.89047411 -0.43125681 -0.05783385 -H 25.32376013 14.55592006 21.40433992 0.79563807 -0.66499318 0.61740186 -H 24.19427997 13.99016997 20.11233001 0.69468512 -0.63506764 0.42107461 -H 23.10645008 17.13071112 13.37783999 -0.68635730 -0.78219063 0.73152253 -H 23.31857999 14.48726989 14.07566011 -0.25379872 -0.40387056 -0.36689760 -H 24.70685004 13.58170003 15.66786984 -0.07341277 -0.00646416 0.25836190 -H 26.44237997 15.03552994 17.30641589 -0.25704468 0.26009368 -0.03583410 -H 26.94042018 15.25570996 19.49875013 -0.06121439 -0.53312820 0.69855587 -H 23.17096002 15.86627612 19.95157012 -1.55167104 -0.73894107 -0.80161223 -H 25.64939009 16.95339796 22.54459984 0.15691722 -0.22501387 0.43490998 -H 26.12320009 17.86318989 21.15729994 -0.92196243 -0.38290462 0.00727740 -H 23.18341018 17.70277012 20.97465012 0.38852790 -0.09677662 0.26931587 -H 24.49050987 19.72083994 21.77390988 0.82798033 -0.65747823 0.98417836 -H 25.82345013 19.44278990 23.08099015 -0.34308147 -0.26779669 -0.77657405 -H 24.18058981 18.84009988 23.32465007 0.42270590 0.13796111 -0.58400747 -H 14.58944994 12.50000000 15.27877007 -0.57753989 2.12736977 -0.48392533 -C 15.46248020 16.28866132 14.82662000 0.02711640 -0.16793931 1.62056008 -C 17.71711981 18.43018003 16.13599806 -1.87474402 0.51699788 -2.01725277 -C 19.66388395 17.49102003 13.90591002 -0.38354896 0.39159856 2.23523619 -C 22.32486007 16.07707014 15.24073003 2.06929192 1.03168465 -0.35566041 -C 14.10393008 15.76909597 15.33138001 -1.43208930 0.68763860 1.73756977 -C 15.46229009 17.75477993 14.99696012 0.16195480 0.72917094 0.54733193 -C 24.17865999 14.84019004 17.52412193 0.44042585 1.18788160 -3.04740075 -C 16.30177983 18.67034987 15.48944015 1.33872871 0.17813889 0.28818052 -C 18.21876014 17.06126413 16.03984184 0.75779856 -0.54657175 0.11531694 -C 19.01432982 16.61387603 15.05515010 1.58421589 0.63420855 -0.22419967 -C 21.09602200 17.37989014 13.37591011 -3.00196586 1.04415518 0.45040634 -C 24.92684002 14.76007992 20.43130016 -0.74125934 -0.94772122 -0.34558844 -C 22.15119996 16.84047101 13.92427015 2.53762574 -0.13320983 0.37604495 -C 23.17800013 14.84525986 15.08682984 0.47940917 0.69193989 -0.20915054 -C 24.02706995 14.37865009 16.00160010 0.83966836 -0.33051231 1.70961308 -C 25.62058005 14.95284010 18.02661996 -1.28655819 -0.87855402 -0.22989801 -C 25.90893015 14.90949005 19.33324992 1.33242223 1.04261916 -0.67437240 -C 24.00377012 15.86883714 20.59209014 -0.58437335 1.24542245 -0.60304478 -C 25.23316982 17.67530999 21.83890009 1.53901412 -0.07659262 -0.07162095 -C 24.05852013 17.04899412 21.17015992 0.36304432 1.85601386 0.15257207 -C 13.63839982 14.32531996 15.08715011 1.51694098 1.25204337 0.42350887 -C 24.96513983 18.98419004 22.52248994 -1.60157618 1.32850441 0.80912295 -O 14.71217985 13.51214988 15.14811005 1.28841189 -2.14663231 0.32309782 -O 12.49999982 13.98347006 15.00590016 -1.97756279 -0.77514666 -0.27002821 -56 -Lattice="39.04089 0.0 0.0 0.0 31.87338 0.0 0.0 0.0 33.8468" Properties=species:S:1:pos:R:3:forces:R:3 energy=-323.56124716 stress="3.814243024560305e-05 3.5069541816147814e-05 7.653296672046908e-05 3.5069541816147814e-05 0.00013149714411311427 6.669455702495793e-05 7.653296672046908e-05 6.669455702495793e-05 -6.747085096399879e-05" free_energy=-323.56124716 dataset=MD22 pbc="T T T" -H 15.30440992 15.90726800 14.29283990 -0.20956644 -0.71890958 -0.11855773 -H 14.95204012 16.92555014 15.53359014 -0.91737269 -0.96807071 0.16927761 -H 16.92999996 14.42504013 13.94592984 -0.04340649 -0.54445712 0.59252201 -H 17.16219019 12.74897016 14.64068008 -0.48259089 0.70563260 -0.09541740 -H 17.89409015 16.84074687 15.46047293 0.93335855 -0.36309095 0.62168855 -H 17.64356007 15.86607676 16.80577797 0.36631119 0.41390205 0.89191224 -H 20.18875789 19.22187991 14.81301005 0.07323504 -0.87033033 0.06720550 -H 20.52434010 17.42122008 14.55158007 -0.19266752 0.64862624 -0.04279658 -H 12.50000011 16.16575410 15.53289899 0.31111712 -0.45081523 0.14180928 -H 12.94302013 14.84240005 14.41937989 -0.48193233 -1.72701220 -0.22278038 -H 14.54137993 14.91975005 17.08346016 0.29918704 -0.63376746 0.65525807 -H 23.89621003 17.42929999 17.47081987 -0.57247375 0.10430137 -0.54307071 -H 22.30228019 16.78274210 16.87219690 0.41048922 0.66342967 -0.05112863 -H 16.34659008 13.52860004 16.86972202 0.66496707 -1.09724396 0.52783034 -H 19.31472489 13.34067013 14.59210011 0.62968656 -0.75614537 -0.34432671 -H 20.34951695 15.31640789 15.66318886 0.83849292 -0.29181647 -0.06807919 -H 19.08152818 17.51739992 18.03672008 -0.12228484 -0.04057867 0.96598754 -H 24.52624996 16.07682291 19.02013006 -0.23354137 0.73828518 0.70908243 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-0.40564446 1.10959892 -2.73358831 -C 14.65160017 15.86958952 15.18802989 2.29345876 1.78116273 0.24884099 -C 17.16937996 13.84885994 14.88915993 0.93264939 -0.54362007 -1.44739474 -C 18.50513005 16.34555216 16.31654515 -1.28630778 -1.31782298 -3.05406831 -C 20.77539996 18.32127015 15.17159016 -0.45144936 -0.12128086 -1.39034698 -C 13.21023003 15.79671933 14.75870015 -0.33976356 1.44113816 1.93569453 -C 15.16812012 14.86620500 16.20132320 -2.71349511 2.62913979 -2.10660261 -C 23.34667983 17.06350992 16.55987691 -0.90588695 0.97010393 0.40394305 -C 16.16198016 14.06462997 15.96055602 2.06519795 -1.15502365 1.47864515 -C 18.71199991 14.05735998 15.09319014 -1.13927935 2.30436129 1.19711447 -C 19.29121915 15.15386991 15.66088897 -1.75388972 0.14528355 -0.00957627 -C 19.31277714 17.34090012 17.00981900 2.43917893 1.42856542 -0.18999191 -C 25.20535999 15.38379491 18.56973001 2.25369843 -1.09044807 -0.49515341 -C 20.40480119 18.07543013 16.54453991 -2.18684498 -0.05737164 3.32106266 -C 22.18497013 18.66863007 14.93478001 0.13501902 1.06547354 -1.96876431 -C 23.28517989 18.18451996 15.47795210 -0.94223576 -2.30703472 1.93374031 -C 23.96682016 15.76137462 16.24448396 1.49104515 -1.21431607 1.76663182 -C 24.73736006 15.07565709 17.16527702 0.24459500 -0.02642338 -1.57871162 -C 25.44280981 14.13687003 19.47870986 0.77575271 -0.51583891 -0.53072875 -C 23.03618997 14.03362993 19.90265017 -3.72579149 2.46548714 1.69032965 -C 24.39433001 13.58436985 20.13446013 1.64782223 1.01478886 -1.77475610 -C 13.00593999 16.65277489 13.61671995 0.42497488 2.31336192 -2.47653749 -C 21.93079012 13.17919003 20.61762997 -0.13190804 -0.28988479 -0.63143734 -O 13.28125986 18.03866005 13.81798995 0.00536630 -2.75115764 3.23749405 -O 12.74952996 16.23879896 12.49999995 -0.30796647 0.14037307 -0.16678489 -56 -Lattice="34.77061 0.0 0.0 0.0 33.77556 0.0 0.0 0.0 36.23047" Properties=species:S:1:pos:R:3:forces:R:3 energy=-323.93423792 stress="6.648476742021874e-05 1.0060276620408915e-05 -3.914909204497113e-05 1.0060276620408915e-05 0.00015568173743257758 -8.428146950026948e-06 -3.914909204497113e-05 -8.428146950026948e-06 0.000301249440126645" free_energy=-323.93423792 dataset=MD22 pbc="T T T" -H 14.01662990 17.26615274 14.87627989 -0.23557968 0.37837928 -0.67904413 -H 15.30322001 16.32085486 15.33260013 0.55056601 -0.01027289 -0.11346098 -H 18.42421988 18.83289998 15.27978987 0.10407255 0.49919555 -0.06030942 -H 17.35417383 17.77825710 15.95156003 -0.99928327 -0.24434124 0.34646239 -H 16.22322914 18.11480995 18.18521995 -0.58423697 1.57815737 -0.52670090 -H 16.14198796 19.46245007 19.31848007 -0.94360653 -0.08794942 -1.63281936 -H 13.08888014 17.50545089 21.25612002 0.63837817 1.09557046 -0.86465605 -H 14.38121992 18.84146985 21.18098998 -0.21466064 0.16626963 0.05829387 -H 14.45386998 15.69589014 12.50000017 -0.77287648 0.53844021 -0.21487591 -H 13.43747984 15.31620015 13.92177005 -2.33169339 -1.15509669 0.27945713 -H 15.48092008 17.74496487 12.56151009 0.17508533 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18.01660785 20.72785984 0.19679083 0.21952941 0.26705418 -H 20.54505011 14.53871007 18.59259391 0.48488613 -0.92903480 0.64333604 -H 19.35246999 15.69072011 18.56291209 -1.23560141 0.50414516 0.04666259 -H 22.27061013 16.38334809 19.31284985 0.78611647 -0.25561076 0.27567094 -H 20.53588006 14.75684986 16.36177989 -0.67758022 0.15782496 0.08725627 -H 21.83038987 15.73278014 16.68791607 0.26936771 0.57195635 0.33954420 -H 20.26789010 16.52811014 16.37588006 -0.21277723 0.46299505 -0.25368836 -H 15.57318007 12.50000004 13.13002015 -0.72650503 0.88030494 -0.20000074 -C 14.86030989 16.73123501 14.41400011 1.27918241 0.34224877 0.06955525 -C 17.33251313 18.71043013 15.38912002 0.10267223 0.40635651 -1.26042449 -C 15.74855990 19.17953011 18.24538898 0.86747783 -0.26991702 0.94272846 -C 13.92345997 18.00733308 20.64784014 0.38171080 -2.62250022 -2.09000357 -C 14.38702000 15.52811984 13.57863018 3.33447660 0.45027121 -0.88461926 -C 15.82557993 17.63527198 13.60632004 -0.76416868 1.13571630 -0.81024516 -C 16.60018706 17.92452385 22.20759013 -0.73035410 -1.16024862 2.17484490 -C 16.80644076 18.52567985 13.88849997 1.13140693 -0.45675604 2.11252281 -C 16.79413231 20.01992987 16.03541002 1.83443597 -2.24089998 -1.55415130 -C 16.26022298 20.22204012 17.22118910 -1.26652514 0.15684722 1.58594168 -C 14.21505986 18.98230009 18.20313990 0.40593305 -0.62993407 -1.01783285 -C 19.31596989 18.02687292 20.35894997 0.05614752 -1.19914284 -0.83651056 -C 13.51357984 18.34642991 19.14196014 -0.27312076 0.21239303 2.86241805 -C 15.01845011 16.87235909 20.47465016 -0.17160888 3.28146389 2.18111267 -C 16.17351308 16.95344408 21.13004994 2.32455432 -1.23464635 0.60419993 -C 18.06721994 18.07920207 22.64286988 -0.75514535 0.23467704 -1.17881161 -C 19.12556986 18.09151292 21.80545003 -0.67693038 1.36690073 2.05999713 -C 20.71158986 17.45150997 20.17123990 0.07340246 0.04204335 -0.41476944 -C 20.39823990 15.58369009 18.40293899 1.52563348 0.73820451 -0.01890033 -C 21.20762008 16.46547303 19.42148003 -1.78824672 -0.62734463 -2.07900339 -C 15.35064017 14.31447007 13.71858015 -1.91435630 0.62758687 2.00678963 -C 20.75122001 15.70655984 16.88095491 0.49032546 -0.77666575 0.60633853 -O 14.95772984 13.27184015 12.92121997 1.40486760 -0.58623337 0.18058510 -O 16.13564197 14.26218010 14.65217994 0.65224759 -0.76349735 -0.85256428 -56 -Lattice="31.00084 0.0 0.0 0.0 39.35815 0.0 0.0 0.0 36.57404" Properties=species:S:1:pos:R:3:forces:R:3 energy=-322.82052348 stress="0.00021738591456046293 -4.843126468869268e-05 -0.0001526426218090025 -4.843126468869268e-05 0.000179512718052514 -7.580791557135173e-05 -0.0001526426218090025 -7.580791557135173e-05 0.000273938287640753" free_energy=-322.82052348 dataset=MD22 pbc="T T T" -H 12.82723989 13.17829015 16.27556008 -0.07786584 0.17204202 -0.02824888 -H 13.30067015 14.84110980 15.55683996 0.42871851 -1.86246774 1.77189843 -H 16.98305997 15.21596981 13.91208015 -0.92813256 0.15146340 0.78268059 -H 16.15820202 15.99705001 15.34227982 0.64743217 0.55594067 0.47768161 -H 15.57237574 18.70704008 12.52218982 -0.50463914 -1.35580342 2.52258811 -H 14.69466415 18.76168100 14.24529014 1.90990435 -0.70530683 -0.78674985 -H 16.15691394 18.03227018 16.91301085 -0.18243838 0.13138413 -0.38157830 -H 15.65388687 19.56310503 16.05965987 1.36567781 -1.09991585 0.64847473 -H 14.17945003 14.13668984 18.47292585 -0.30051200 0.02789975 -0.15442253 -H 12.49999998 14.60452993 18.21648001 -0.72305335 -0.52364377 -0.01126998 -H 15.25618794 12.50000006 16.53707983 -0.75897900 -0.73816633 0.19181234 -H 16.36308595 22.68714008 17.54312999 -1.15105133 0.46162377 -0.29360926 -H 15.20074108 21.39734989 16.97146787 -1.02007309 -0.81744058 -2.30008619 -H 16.90816008 13.23574006 15.30782013 -0.07920660 0.16227377 0.15653904 -H 14.04997006 14.87892984 13.67929992 -0.51751843 -0.91229986 -0.67014902 -H 13.95071994 16.96301000 12.49999999 0.62825674 0.11461001 2.10502823 -H 17.52592002 17.54793981 13.30811986 -0.07213878 0.46862783 0.46919039 -H 15.42257100 24.97967990 20.02517016 -1.39892102 1.33916139 0.09702025 -H 16.24878214 23.98258013 18.95133989 0.29413835 -0.15155542 -0.32882804 -H 18.50084002 18.43272086 15.20791009 -0.73258904 0.00035348 0.75913769 -H 18.22910991 19.22760593 17.91146496 -1.41789617 0.38079461 0.10324128 -H 17.56076993 21.32454007 19.00182999 -0.32529566 -0.28628620 -0.32574834 -H 14.07345009 21.03712009 19.19123012 0.71736920 -0.01902170 -0.59212786 -H 13.95447011 22.68483015 20.66304007 0.62332574 0.72599872 -0.14201199 -H 17.51814997 22.95953981 20.81070995 -1.43326523 0.55385545 0.43493108 -H 17.19433008 26.62035981 22.33932013 -0.02811937 1.04166163 1.14345217 -H 15.92586685 26.61862018 21.25860004 0.25161319 -1.39419525 0.18555895 -H 17.99028006 24.62345007 22.44185984 2.57824508 -0.55620107 1.79351631 -H 15.10916491 26.85814994 23.65169982 -0.60162095 -0.33952346 -0.45650305 -H 15.73729897 25.30518007 24.07404001 -0.63652927 -0.11863833 -0.60707239 -H 14.29954015 25.31840991 22.83454982 1.53740721 0.91926724 0.69543552 -H 14.81132403 17.41596012 19.06704991 -1.53865449 -2.12625716 -0.64977865 -C 13.58241012 13.97830005 16.36099997 -0.79036927 1.43774678 -2.27737971 -C 16.06859596 15.23121991 14.59442007 0.49360924 -2.50744411 0.37086693 -C 15.48602972 18.11619199 13.63145010 -2.39300570 1.80407243 -2.13844336 -C 16.58016004 18.95168995 16.44815005 -1.62427846 0.85518288 -0.22626165 -C 13.47692015 14.60234004 17.75158703 1.21391711 1.49959573 0.53874108 -C 14.91190191 13.36628003 15.97682991 1.72949298 0.61639469 0.97273426 -C 15.76213715 21.78182982 17.73978385 1.65112200 0.07604115 4.62234901 -C 16.01784386 13.87396985 15.36719991 -1.25778674 1.15533231 -1.13795191 -C 14.83172599 15.57637987 13.83339988 1.26164819 2.41377967 -0.03029726 -C 14.69023909 16.86085986 13.41589990 -1.56254225 -1.02944194 -3.17448080 -C 16.87228002 18.02217993 14.07153016 0.22742962 0.00889949 -0.07494221 -C 15.70414605 23.97265991 19.89209991 1.27206742 -0.45808787 1.28162769 -C 17.37953003 18.46022787 15.22058994 1.56836191 0.70904750 0.91358796 -C 17.20359003 19.67749005 17.64491226 2.45193570 0.89976941 -0.36402371 -C 16.92045006 20.90985985 18.20046205 -0.02566715 -2.39432246 -1.58903414 -C 14.84470697 21.81694988 19.01185018 -0.75494086 2.24384823 -0.09059088 -C 14.72462088 22.88307007 19.88194000 -0.60124480 -2.51613252 -0.89535632 -C 16.73286986 23.78379983 21.01079994 2.85294802 -1.24412421 -1.61664336 -C 16.35381515 25.97901993 22.10038997 0.11889354 0.98225939 -0.33068067 -C 17.18108993 24.73177984 21.84146991 -4.79745626 0.48374939 -2.10951646 -C 13.85039998 16.13899006 17.76620384 1.55337386 -0.52409438 -1.25795697 -C 15.26640892 25.84872989 23.20853986 0.52741888 -0.24115323 0.35987988 -O 14.30841011 16.49359991 19.01814018 0.77661326 1.85159449 0.01554969 -O 13.94149006 16.82540013 16.74271115 -0.44512890 -0.32274774 1.62822051 -56 -Lattice="31.95471 0.0 0.0 0.0 33.95286 0.0 0.0 0.0 34.78976" Properties=species:S:1:pos:R:3:forces:R:3 energy=-323.19106249 stress="0.000134176130901635 -0.00011262551684838568 -0.00013912299499708192 -0.00011262551684838568 -5.049716051879616e-05 0.00015119688856715592 -0.00013912299499708192 0.00015119688856715592 6.95544789215289e-05" free_energy=-323.19106249 dataset=MD22 pbc="T T T" -H 12.72590989 16.00682595 12.50000008 0.11942470 -0.25321010 -0.57926270 -H 12.93393985 16.46603465 14.11330005 0.11056991 -0.84361131 -0.05182421 -H 14.09365009 18.06529007 15.39333013 -0.16262462 -0.19724966 0.67898765 -H 13.15135011 18.24691003 13.83837989 1.57830288 -0.01612763 1.05330533 -H 16.43898009 19.22008999 16.14980111 0.33116797 -0.38872647 0.35896289 -H 16.98484003 20.86743998 16.29416400 -0.19436324 0.34431788 0.55059182 -H 16.46569998 18.94441009 19.17029017 -0.58541109 -0.07059452 0.24268442 -H 16.11694404 18.27294984 17.65183195 0.31810576 -0.96990109 -0.07593385 -H 14.12312991 13.82426991 13.92964004 0.65368107 -0.10447425 -0.16889637 -H 12.68712007 13.58568010 13.15513997 -1.09607834 -0.28188100 -0.43995665 -H 15.68901391 15.52516016 12.72976001 -2.60787876 1.04644671 0.71517405 -H 14.87383392 15.30917990 16.63247215 0.31700657 1.31997769 0.56981687 -H 16.48537002 16.11216606 17.32912805 -1.40131067 -0.29142167 -0.36971396 -H 16.08479792 17.66823005 13.54509004 1.38476931 0.21355327 0.01859025 -H 14.41449998 20.09308016 13.14590990 -0.20588660 -0.32774950 -0.00169106 -H 15.79184896 21.45285994 14.34695017 -0.33203465 -0.66681110 -0.02449920 -H 14.27164006 21.25232994 16.95244923 -0.25793205 -0.03539466 -0.14941947 -H 18.47062988 15.44845012 18.46226985 -0.28934618 0.99125678 -1.11010082 -H 19.45471000 13.98003001 18.02921004 -0.18280486 0.38435710 -0.28487262 -H 13.83696014 19.73681993 19.02866001 1.27020955 0.00691846 -2.45789189 -H 14.39774006 17.61096991 20.13117012 -0.83276699 0.06496447 0.78354126 -H 14.09097005 15.31118991 19.28946005 1.49476887 1.31436060 -0.71629835 -H 15.45270148 13.30798000 17.17183102 -0.58161333 -0.77399823 -0.54038059 -H 17.62251001 12.50000006 17.70935890 -0.59920704 0.79264522 0.52608016 -H 18.80522988 13.11173994 20.44522006 -0.11383461 1.29804571 -0.77484755 -H 19.25870013 16.91531587 21.07874994 0.86024148 1.23993553 0.42340224 -H 18.34914989 16.79127283 19.64986005 -0.04076695 0.43746238 -1.06780578 -H 18.45236009 15.02618994 22.03645011 0.18101190 -0.79542115 -0.39980385 -H 17.38598988 17.88785989 22.28975992 -0.15951022 -0.07297335 -0.81179442 -H 16.32461802 16.67698717 21.53998006 -0.43348931 0.08246255 -0.07237238 -H 16.82201992 18.08420996 20.52188000 -0.26971435 0.26448470 0.75332654 -H 12.50593015 13.05703984 16.71434185 0.25909546 -0.26225490 -0.68337671 -C 13.36679995 15.77608911 13.35885001 -1.78452067 -1.51407308 0.01164076 -C 14.21547007 18.28151988 14.34018008 -2.48082716 -0.15108929 -0.73505833 -C 16.09086995 20.25243994 16.14901416 -1.07567619 -1.03114459 0.05268543 -C 15.62613599 18.48447989 18.60110012 -0.20015582 0.74322323 -1.49251925 -C 13.14093000 14.28785988 13.82160983 1.38331271 1.66959974 0.85881836 -C 14.76353904 16.17182599 13.18576992 1.67937120 -4.37185512 -2.11615505 -C 15.56278801 15.45426998 17.51067702 1.32382275 0.46564480 0.11164694 -C 15.10779385 17.28718389 13.68734015 1.23155200 3.63121820 1.11180634 -C 14.67645415 19.63314996 14.11022986 2.02781528 3.32332959 -0.35908126 -C 15.54733695 20.45732983 14.78980990 -1.11036591 0.08893622 -1.47812184 -C 14.88806591 20.36834991 17.10570404 0.84027682 0.55700801 0.73851898 -C 18.52005007 14.38529983 18.45871016 0.02571779 -2.20863200 2.52768054 -C 14.65426512 19.56374998 18.15517994 -0.73040012 0.58116451 2.75508865 -C 14.87652099 17.35712407 19.21636016 1.24108680 -2.48035042 -1.38925396 -C 14.84984392 16.04803590 18.77323011 -1.32548395 -0.48872506 0.23588459 -C 16.15620807 14.04646998 17.48227710 0.15646838 -0.12542746 2.11649170 -C 17.32329985 13.55811989 17.96392984 1.13789718 0.67620727 -1.32303471 -C 18.66539990 14.16533012 20.01587998 -0.67627356 0.32554875 1.52872761 -C 18.30737997 16.60194897 20.69965010 -0.35602525 0.94631187 -0.07337143 -C 18.46053986 15.18561017 20.93941000 -0.22393600 -2.96283562 -0.42242334 -C 12.73218995 14.26239014 15.27036016 -0.34298761 -0.73244039 0.07317331 -C 17.10849006 17.39889016 21.31737012 1.38026547 -0.84811704 0.73876288 -O 12.78399013 12.95437998 15.76072983 -0.55098401 1.02624593 0.74918183 -O 12.50000000 15.22810998 15.98307988 -0.10173168 -0.56913649 -0.11480978 -56 -Lattice="32.24682 0.0 0.0 0.0 33.105 0.0 0.0 0.0 34.38062" Properties=species:S:1:pos:R:3:forces:R:3 energy=-323.39902182 stress="-8.753128598891611e-05 2.388100007407124e-05 -5.613535288955329e-05 2.388100007407124e-05 -2.476774375860372e-05 6.129636316310928e-05 -5.613535288955329e-05 6.129636316310928e-05 -0.00024398614043238948" free_energy=-323.39902182 dataset=MD22 pbc="T T T" -H 13.82523009 13.55152016 13.46721994 1.43532779 0.37611592 1.40018747 -H 13.68483001 14.58962013 14.99521984 0.91118134 -0.75982506 -1.45771510 -H 15.42872708 17.05930014 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0.0 0.0 0.0 35.35539" Properties=species:S:1:pos:R:3:forces:R:3 energy=-323.55836702 stress="3.0176541944457264e-05 6.299002787196331e-05 0.00013922137366392408 6.299002787196331e-05 2.4233376954791224e-05 -0.0001312927409307507 0.00013922137366392408 -0.0001312927409307507 -0.00013307916694823364" free_energy=-323.55836702 dataset=MD22 pbc="T T T" -H 13.11054013 15.45865983 15.98823203 -0.54441064 0.53160663 -0.65046794 -H 14.06945984 16.91309012 16.04457367 -0.16129748 0.13851834 -0.39895586 -H 14.44845986 18.56511998 15.10083685 -0.12449446 -0.03380346 0.19814169 -H 14.12581989 19.75524988 13.92577005 -0.02854691 1.17537437 -0.34349911 -H 17.39066797 21.03756697 14.11805989 0.49543284 -0.12807285 0.81341218 -H 16.58724914 20.19997695 15.39381317 -2.79527812 0.76940171 2.75199632 -H 18.44460013 22.42940995 16.37509990 0.42882546 0.11758840 -0.04222247 -H 18.78060989 22.14585695 14.63217004 -0.04876849 0.63022852 0.91739586 -H 15.40599984 15.08559001 16.10993023 0.37644653 -0.26281434 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19.30930983 0.63682411 1.15262591 -3.77676909 -C 18.07534484 26.62615011 21.33679013 -2.96270518 2.38583810 -1.14817224 -C 17.60336314 27.92873984 20.55620994 0.88387982 -1.99507105 4.55488521 -C 14.76399006 13.93539012 14.39011997 -0.20288258 1.95752491 0.07039530 -C 19.28140987 26.93468992 22.12316012 2.01094601 -0.25207682 -1.26482478 -O 13.66267987 13.32512987 14.91694003 0.47313650 -0.59597799 -0.19592742 -O 15.37344013 13.58260003 13.39810005 -0.07907097 -0.75835065 0.14897081 -56 -Lattice="33.27183 0.0 0.0 0.0 42.31278 0.0 0.0 0.0 34.6286" Properties=species:S:1:pos:R:3:forces:R:3 energy=-323.25358258 stress="-0.00016633244209176767 -9.63490529046172e-05 -0.000144117862539216 -9.63490529046172e-05 5.31613674137068e-06 3.533239673147526e-05 -0.000144117862539216 3.533239673147526e-05 -0.00012902646769166986" free_energy=-323.25358258 dataset=MD22 pbc="T T T" -H 12.68349010 16.15709992 14.61478005 0.95915787 -0.12964227 1.02154947 -H 13.31124003 16.40245989 16.30152807 -0.50840263 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20.01388993 18.46538999 0.80066263 0.59919011 1.15767946 -H 14.17479008 22.48858207 18.74006993 0.90591877 0.07452190 -0.94256242 -H 17.96449011 28.24577020 18.72143004 0.51339642 0.52264684 -0.26753372 -H 18.83299002 29.81278000 18.52972992 -0.22181008 0.06433801 0.02915270 -H 15.11485004 24.68506006 18.33423001 -0.11320725 -0.96861586 -0.50789598 -H 17.74453005 23.20081998 16.86623604 0.46015013 -0.28044882 -0.25354580 -H 19.53264004 24.75596020 16.85529860 -0.19354437 0.17377377 0.25768328 -H 20.12732010 27.16286980 15.75360008 0.46638753 0.25985085 -0.25198122 -H 20.77183005 28.68751985 17.35693404 0.40720670 0.45057246 0.30578988 -H 20.28836008 29.29604998 20.36264008 0.04743143 0.09306068 -0.32006502 -H 17.30991311 26.66726994 21.71481003 1.22604592 -0.33164353 -1.54167580 -H 17.94005994 26.63023018 19.90316011 -1.19076268 -0.44840921 -0.38277801 -H 19.81825009 27.76091990 21.95041991 0.14971660 0.34328578 0.54424563 -H 18.25991003 24.21521006 20.90147009 -0.04579649 0.00612867 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14.14019989 15.71593997 13.19144001 -0.14035641 0.52005536 0.77365307 -H 13.89217003 15.24451987 14.96563987 0.20418268 -0.29436399 -0.74406675 -H 16.86690413 15.61292002 16.15947595 -0.51257377 0.36042870 -0.45202499 -H 19.39826985 24.77497987 14.52968007 -0.54353376 0.52361153 -0.40279382 -H 18.18450994 25.19674991 15.87597506 -0.11497295 -0.32924948 -0.66699941 -H 16.90572200 17.02841011 17.73042694 0.79200575 0.24585089 1.17756929 -H 13.71226007 17.86476013 17.14624906 -1.20451162 -1.55238107 -0.66892891 -H 12.50000002 19.80287001 17.98636010 0.66751446 -0.08001112 0.13985774 -H 15.90243000 20.68984785 19.75882006 -0.67770073 0.40168094 -1.75900071 -H 18.58344010 26.91239987 16.99690313 0.54904285 0.92472366 0.99989930 -H 19.99584013 28.08731998 17.19153617 -0.66350380 -0.57707430 0.76735061 -H 17.57397011 21.65127501 18.86287992 1.56648368 0.42387369 0.52636603 -H 18.30554005 21.26179990 16.27690187 -0.48753151 -0.29896900 0.04529954 -H 19.67097985 22.60371005 14.97866014 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16.86040698 22.73198992 17.03755412 -2.78909548 -0.84579261 -1.30041964 -C 14.63683014 15.45561980 14.15397007 -0.95703155 0.04584525 0.64248454 -C 16.25028692 16.52556000 15.97685893 -0.78398144 -1.55281554 -1.04469392 -C 19.05102988 24.58609988 15.54940995 -0.27865420 0.13062806 0.72161748 -C 16.32126493 17.42220005 16.93524094 -0.50185689 0.88642476 1.13475177 -C 14.19673999 18.77093983 17.30811806 1.09310008 -0.18956698 1.77437008 -C 13.61165987 19.77118998 17.90354988 -1.61986450 3.43560601 0.85446133 -C 15.65936998 21.19664507 18.73218986 2.10582482 0.50359085 2.75351581 -C 19.53150993 27.14254986 17.61099083 -1.67218028 -1.06956246 -1.96297736 -C 16.72739288 21.92932981 18.30048005 -2.21050448 -0.48453951 -0.18106199 -C 18.03424589 22.31764006 16.32249415 2.47455718 -0.16683785 -1.60172875 -C 18.88931986 23.08099988 15.61885984 0.58851114 0.17694805 -0.28224347 -C 20.20121996 25.02787013 16.39484906 2.40410051 -2.90421403 -2.04158746 -C 20.42114002 26.02676019 17.18168511 1.43607966 2.75821060 2.32675201 -C 19.38310996 27.09174996 19.09716005 0.66248636 3.83980351 -0.48203401 -C 18.55364986 24.81016015 19.54050010 -0.72264376 0.45263217 -0.26029884 -C 19.00843000 26.21295006 19.98304997 -1.12467986 -3.25668919 -0.80810003 -C 15.33801999 14.18553013 13.64751989 -1.91400070 0.99429956 3.00465217 -C 19.37708985 23.72784000 20.23774011 1.35218658 0.80971674 0.64005150 -O 15.25800012 13.16514015 14.63501986 -2.02671436 4.03579455 -0.19634872 -O 15.64832006 14.15311019 12.49999989 1.51479281 -1.46814630 -1.50000614 -56 -Lattice="35.04672 0.0 0.0 0.0 35.51875 0.0 0.0 0.0 34.25059" Properties=species:S:1:pos:R:3:forces:R:3 energy=-323.53239967 stress="0.00010800827309138577 -3.0530129677947675e-05 2.394340268231182e-05 -3.0530129677947675e-05 0.00023375025895272384 0.00016052772001602284 2.394340268231182e-05 0.00016052772001602284 0.0002135525856251466" free_energy=-323.53239967 dataset=MD22 pbc="T T T" -H 14.90349011 15.23568008 14.61121984 -0.52895041 -0.18614750 0.38535807 -H 15.16873000 15.49988985 16.30304896 -0.07924699 -0.41997678 0.14294326 -H 16.05118993 14.66673009 13.17292008 0.32036192 0.20925598 -0.70643623 -H 17.49449202 13.82969984 12.50000011 0.21112700 0.93810359 0.28425868 -H 18.14604208 16.45391602 17.27181183 -0.08686550 -0.54906644 -1.52103339 -H 17.85714847 14.86575017 16.45060804 0.41204058 -0.43900384 0.19858660 -H 21.48379987 18.32499014 17.55719905 -0.30727745 0.41482710 -0.43677240 -H 19.81534995 18.50292984 16.92561988 -0.99596650 -0.36966674 1.11090768 -H 13.04599012 13.21568011 15.38775983 1.12316828 1.02258689 -0.00262798 -H 12.68573016 14.93709988 15.81172014 1.29914804 -1.03059153 -0.02497933 -H 16.13743010 13.09659000 16.41297794 -0.22087430 -0.19027954 -0.58227372 -H 22.06094015 20.58978001 17.60290612 -0.44747648 -0.04389022 -0.09674577 -H 22.54671993 21.93490988 16.60171514 -1.00045703 -0.82438390 -0.36305566 -H 17.66782013 12.62155016 14.69852014 -0.76616482 1.05797817 -0.29769544 -H 17.98047507 16.45968000 12.90309017 -0.13814602 0.01267073 -0.27531186 -H 18.73362383 17.33984813 14.76300989 -0.25986722 -0.01285149 0.48861092 -H 20.28579995 14.60115999 16.17353412 -0.14572298 1.87080528 0.57057879 -H 21.23125987 21.14608000 20.04382990 -1.14215281 0.49908494 -0.81327645 -H 20.22341994 20.14491015 19.00706009 0.11046089 -1.84199111 -0.41362612 -H 21.87168015 16.25517405 16.45470201 0.40433908 0.06915797 -0.21898275 -H 20.62775991 18.62511008 14.54929991 0.62290702 0.39938800 1.07365675 -H 21.28245016 20.79732992 14.54124006 -0.22815140 0.30334256 0.51784882 -H 20.59938012 23.01874997 16.47540204 -1.52646693 -0.91467819 1.35444638 -H 19.12524989 22.93648002 18.66581016 0.57287441 -1.28420596 -0.13428721 -H 19.05879010 21.95381012 21.23037001 0.15446746 -0.59761918 -0.62501007 -H 17.33081192 18.99547012 19.08639987 -1.31829703 0.44975744 -1.85421034 -H 18.86820709 18.49025000 19.58164011 1.56344253 -0.33747182 -0.61919271 -H 17.44904308 20.41619988 21.54025017 0.00545337 -0.61309635 -0.77980703 -H 16.21487984 18.00091209 21.03136997 1.00953282 -0.51184650 -0.11476532 -H 17.88850407 17.63383007 21.75058989 -0.43259608 0.06557858 -0.26370096 -H 17.41653094 16.71541785 20.22021017 -0.62163978 1.93261977 1.22947293 -H 12.55495999 12.50000003 18.47043007 -0.39163722 -0.64198222 0.76208714 -C 14.92046008 14.69042003 15.58596012 -0.43971450 0.26291296 -1.15761830 -C 17.11167704 14.40354006 13.37993990 -0.43300653 1.13299061 0.41013160 -C 18.43105813 15.78024006 16.36678691 0.29687655 2.31547350 0.50775196 -C 20.80816991 18.16065092 16.68410596 -0.16288883 -1.57740306 1.15630043 -C 13.50155998 14.10482986 15.93839012 -1.73885278 0.92601300 0.24273701 -C 16.02105992 13.67916001 15.47075004 -0.63986834 -0.76556622 2.25391101 -C 21.65741011 21.23618006 16.79895298 0.16263550 -0.45618801 -0.57735199 -C 16.92327499 13.46787993 14.51966013 1.54569806 -0.74887410 0.47371007 -C 17.78966215 15.81631006 13.75835000 0.67381591 -0.88103154 1.99964954 -C 18.24219697 16.38031300 14.98053984 -1.23562913 -1.21668175 -2.72878549 -C 19.95148999 15.69978015 16.40933711 -1.47770261 -4.06034753 -0.65794017 -C 20.19943011 21.04995987 19.54089013 -0.14572357 1.59365041 -0.34640951 -C 20.85590985 16.63959988 16.46581804 1.72732129 1.78467998 0.27999739 -C 20.97953014 19.06230007 15.54653015 -0.38442340 -2.01484005 -2.29099722 -C 21.23290987 20.33996989 15.54574992 1.87530687 3.19901880 0.52734880 -C 20.49875994 22.14985017 17.23427798 1.15470540 0.34122521 0.00270791 -C 19.79978009 22.05021013 18.41632989 1.75988654 2.12754677 -0.87939063 -C 19.09910995 21.07816992 20.52658991 -0.74949179 -0.35951280 1.41790335 -C 17.95143956 18.88688007 19.91283989 -0.82178737 -1.02133252 3.19220773 -C 18.12270412 20.14837998 20.68599010 0.49844928 1.43232239 0.70444569 -C 13.31629005 13.69823998 17.40903408 0.37014591 -1.10812976 -2.84571862 -C 17.29747583 17.74672997 20.81515011 0.39226263 -0.87991557 -1.38060445 -O 12.50000007 12.62691989 17.51297709 -0.88660094 -0.24303237 -0.43341948 -O 13.90614001 14.05993984 18.37570013 1.48721938 1.78061393 2.15446812 -56 -Lattice="33.32025 0.0 0.0 0.0 41.75517 0.0 0.0 0.0 34.16597" Properties=species:S:1:pos:R:3:forces:R:3 energy=-322.6632635 stress="0.0002517819476098549 -9.607452636722435e-05 -6.870731888787276e-05 -9.607452636722435e-05 9.442156253938017e-05 5.128857139293991e-05 -6.870731888787276e-05 5.128857139293991e-05 -4.249193198562994e-05" free_energy=-322.6632635 dataset=MD22 pbc="T T T" -H 13.57996011 16.33648019 13.03432985 0.44215893 0.03946749 -0.00683903 -H 13.08037993 17.25658000 14.39562988 0.27074516 -1.74088943 0.48833819 -H 13.61183992 18.60242011 16.02044486 -0.33354431 -0.07788826 -0.76538881 -H 14.78494996 19.77982989 15.24584014 -0.22704598 -1.63404983 0.63301582 -H 14.51289012 21.46457834 15.72349406 -0.06789012 0.14577334 1.47712749 -H 13.27331984 21.02122905 16.91352486 -1.36083404 0.02006039 -0.45468071 -H 16.17704402 24.61671997 15.55396013 0.55731619 -1.64243141 0.66498723 -H 16.10792816 22.79132006 15.51035991 0.37151765 -0.44669817 -0.40233001 -H 12.50000016 14.64594990 14.54284011 1.67166265 0.71964743 0.40670626 -H 13.92186985 14.87691987 15.68602800 0.05190015 0.12215811 0.27203106 -H 15.99398490 16.37730005 13.85852990 -0.34056625 -0.24498827 0.82447007 -H 18.23927994 25.62286006 14.92583004 -0.01569100 0.10225362 0.70817128 -H 17.38167002 26.22533998 16.41565288 2.03895177 0.02223938 -0.59064018 -H 16.49880501 17.88336017 15.78102409 1.32590098 -0.36297143 -0.44757049 -H 15.59401695 18.38960988 17.80367001 -0.51801231 0.59259191 -0.00180455 -H 15.36004015 20.66119092 18.71832002 -0.14179898 0.40181204 -0.30927435 -H 13.42295009 23.30410988 18.18308004 1.00938718 -1.38143986 -1.00281835 -H 17.93377989 27.42707006 18.22856997 0.47549971 0.28214971 -0.38172859 -H 18.27814001 29.04993986 17.72660013 0.63969936 -0.25651975 0.59710797 -H 15.05372009 24.71792991 17.69313012 0.71091545 -0.86625248 -0.47547069 -H 17.85209997 22.78260993 17.56524792 0.03149494 -0.23821815 -0.56279992 -H 19.71928014 24.36675014 17.20436507 -0.72999556 0.11503517 0.04956122 -H 20.27635007 26.64574982 15.13816984 0.09148818 0.49152398 0.98957173 -H 20.52516004 28.49945014 16.99791993 -0.13389328 -1.05424572 -0.25492041 -H 19.73021985 29.25516986 19.97918986 -0.65987774 -2.04874499 -1.84109258 -H 17.73903003 25.59869008 20.69638995 2.29390744 0.87210282 -0.68551832 -H 18.38780995 25.81471004 19.09043014 1.17304195 -0.56588220 0.91439729 -H 19.66542995 27.64196012 21.26915988 -0.42489924 -0.89224312 0.44873858 -H 19.56745009 23.82170989 20.24674016 -0.52762921 -0.35535596 -0.39348154 -H 19.79078007 24.74968012 21.66596995 -0.22303263 0.07282701 0.61981475 -H 20.82024984 24.98193992 20.36131984 0.16803047 0.45885979 -0.52809065 -H 13.98486012 12.50000014 12.50000005 -0.55712648 1.35888959 1.56295752 -C 13.77438010 16.37672007 14.12544983 0.63102826 3.01969778 -1.13997225 -C 14.68798004 18.83524986 15.93513004 -1.73510806 -0.48795808 -3.33744520 -C 14.24463012 21.46414827 16.84634398 0.17717948 0.95991844 0.93029888 -C 16.34250805 23.62625018 16.15876510 -0.75052274 2.24943748 0.74674995 -C 13.61902010 14.99671003 14.64609001 -2.54373016 -2.46446495 -0.12936052 -C 15.19289012 16.85883987 14.46677983 -0.27005278 -2.44464901 -2.90731079 -C 18.42943994 25.86706016 16.01176807 -0.76316109 -1.30271956 -0.25811056 -C 15.52171000 17.70191016 15.38877996 -0.36926418 2.85326596 1.33628840 -C 15.04171014 19.17592988 17.22845584 2.71538776 2.25946133 4.51596202 -C 15.00016013 20.47043994 17.69950002 0.10338976 -2.21406268 -0.66913178 -C 14.23510986 22.85821017 17.48819204 -0.73006653 -0.27728666 -0.18737814 -C 18.80671013 28.12894983 18.12189015 -2.80487836 -0.50634076 -1.82139509 -C 15.21730986 23.70408014 17.20653906 0.19204046 2.39850442 0.14944798 -C 17.71854008 23.57550011 16.80979903 0.93971298 0.53540398 0.64203573 -C 18.71113000 24.52448990 16.76697814 -1.62364120 -0.21203172 -1.09890989 -C 19.63264016 26.78432981 16.03719302 -1.58428314 0.61869958 1.05225377 -C 19.71890996 27.70527014 17.03631702 2.21144153 1.26704583 -1.71448970 -C 19.34966994 28.22328979 19.46197003 0.75886742 4.84781511 0.31529678 -C 18.82309004 25.86604009 20.15129991 -5.12743355 0.47774741 -0.93718785 -C 19.19834003 27.28726999 20.33426005 1.39440380 -1.76952507 3.43536868 -C 14.38199985 13.88200983 13.85952994 3.48780860 0.39056493 2.02041888 -C 19.75905986 24.83343014 20.58358997 1.80870106 -1.14850013 0.74720000 -O 13.52333001 13.18299989 13.12594010 0.24117360 -1.70449216 -2.26124127 -O 15.61697693 13.60989014 14.03323007 -3.42077392 0.64589578 -0.98193531 -56 -Lattice="38.55639 0.0 0.0 0.0 32.62578 0.0 0.0 0.0 33.32944" Properties=species:S:1:pos:R:3:forces:R:3 energy=-323.82147164 stress="-6.603926722334058e-05 -4.4445293406193735e-05 -0.0001523546011288795 -4.4445293406193735e-05 -0.0001343894906495942 -0.00017530911782981373 -0.0001523546011288795 -0.00017530911782981373 -5.4804993943898655e-05" free_energy=-323.82147164 dataset=MD22 pbc="T T T" -H 15.99378010 15.54998214 14.86364806 0.64931197 0.69933129 0.89518277 -H 14.26922989 15.24362998 15.18179689 0.52936601 -0.43943210 -0.75218140 -H 17.75320996 15.45197788 13.43628013 0.21899664 -0.80169786 -0.55099260 -H 18.64832008 13.92168003 12.85163009 0.12509151 0.51292487 0.00750376 -H 20.70585715 16.73958104 13.66835002 0.01528827 -0.28512684 0.41738898 -H 19.00983713 16.93353511 13.52422985 -0.24562151 -0.10732228 0.24976886 -H 21.58963015 20.12578008 13.40926995 0.06522872 -0.75975898 0.41081144 -H 21.49755016 18.47263997 13.00004008 -0.51030246 -0.34653637 0.14125021 -H 14.16100981 15.55157003 12.50000016 0.14830425 0.24503338 0.10723836 -H 15.76126001 16.33092488 12.72628006 0.44833620 0.00347374 -0.37902780 -H 14.70868984 13.11483992 13.63576016 0.03929889 0.40529376 0.21092954 -H 23.57693984 17.05440286 17.06658006 1.64573959 0.51004557 1.94140733 -H 21.99458984 17.19007390 16.50777000 -0.09968548 0.20275142 -0.28882625 -H 17.01470010 12.49999992 13.34640996 -0.30364766 -1.06146605 -0.34476481 -H 18.77537996 13.59375016 15.59671309 0.21511971 0.94650648 -0.24923539 -H 20.10885001 15.39092004 16.10693316 0.53219498 0.90496084 0.44652335 -H 19.18516691 17.95493996 16.04256501 -0.43885430 0.17624223 0.16016440 -H 25.70866982 15.68604110 17.12739995 0.42784138 0.86499567 0.02826151 -H 26.05638985 14.14330989 16.30345687 1.14822074 -0.35529958 0.09213244 -H 20.62880105 19.93336008 15.57982206 -0.22487765 1.36590922 1.37888379 -H 23.85224982 19.36182004 13.65779992 -0.02095409 0.33818393 -0.35383161 -H 24.61363018 17.91271013 15.10904306 1.07828406 -0.10022224 0.01293856 -H 22.39893995 15.29820606 14.99685816 -1.01945416 -0.26052635 -0.86664539 -H 24.05081985 13.77151987 15.42363464 -0.00009135 0.30397547 -0.44205767 -H 24.34977993 12.89158986 17.94791011 0.94551698 2.04590942 -1.13096931 -H 24.70356990 15.74983005 20.57311011 -1.17898224 0.67817569 -1.59229360 -H 24.92005015 16.49816104 18.91213014 -1.37127481 -0.40838434 0.90266091 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12.85997995 17.35706014 13.74991016 0.76946188 -3.08167528 -1.47746905 -O 14.89533014 18.37274994 13.97694997 -0.81597426 -0.53645905 -0.31451527 -56 -Lattice="37.04186 0.0 0.0 0.0 31.01633 0.0 0.0 0.0 34.29691" Properties=species:S:1:pos:R:3:forces:R:3 energy=-323.73543735 stress="7.832139002087229e-06 -0.00014934743579051983 -2.913580150526186e-05 -0.00014934743579051983 0.00011746910269232659 -1.6240837409677924e-05 -2.913580150526186e-05 -1.6240837409677924e-05 8.52431237773308e-05" free_energy=-323.73543735 dataset=MD22 pbc="T T T" -H 14.04043996 13.66629994 15.68015490 0.33189253 -0.06327579 -0.94456204 -H 12.84556994 13.93492990 14.49568984 -0.81048227 -0.76585376 -0.72651119 -H 17.19102018 15.21685901 13.47941993 0.74949776 -0.24630737 -0.86866483 -H 18.15234905 13.54603009 13.53913016 -0.38300762 1.17673988 0.42853361 -H 17.87477994 16.85962993 14.63527998 -0.59651168 0.50666369 1.22511287 -H 16.34910981 17.22061008 15.49046212 -1.10975916 0.66914617 -0.08727389 -H 19.84030994 17.85137988 14.38010994 -0.15218856 -1.00101501 0.59907638 -H 20.04173987 16.20195998 15.10963986 -0.31311202 0.02841548 0.16720796 -H 13.59515013 16.10482614 13.79743014 0.27796203 -0.51082009 1.38401585 -H 15.13511990 15.89604902 14.65193010 -0.68630797 -0.00444989 0.48813301 -H 14.24895007 12.50000002 13.12056999 0.28822126 0.80866858 -0.01633334 -H 21.58296017 15.59799884 17.06659685 1.02190118 -0.37734705 -1.09100993 -H 21.49973007 14.69685907 15.57733790 -0.15730977 -0.14704885 -0.48749610 -H 16.43284998 12.63473992 12.49999998 -0.63017165 0.54937801 0.54434407 -H 17.05015998 13.39602985 15.77037600 -0.18431194 -1.75862624 1.33221555 -H 17.39842014 15.19953112 17.20887690 -0.43921305 0.26701526 -0.21111297 -H 17.63489982 18.37496003 17.35031495 -0.96173715 0.84442556 1.47805121 -H 23.00161006 13.34931987 19.71929993 0.55019059 -0.21026868 0.25225029 -H 21.99865985 12.69320012 18.49093003 -0.05316393 -1.03026848 -0.25432242 -H 20.01939992 18.49709985 17.12856588 -0.34425366 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14.17411015 13.82912014 -1.71382935 0.32517367 0.63748114 -C 17.35846012 16.93287003 15.66119008 0.79446754 -2.74493265 -0.43304460 -C 20.20719993 17.27017014 15.30189016 0.92163412 1.20761625 -2.41052912 -C 14.06211982 15.60348159 14.73174999 0.32794966 -0.79128294 -1.59016256 -C 14.80566997 13.36415995 13.58003986 -3.99273146 -1.65611806 0.88747517 -C 22.20921986 15.30070111 16.14964907 0.34272445 0.32346461 1.10229999 -C 16.06618001 13.37580999 13.26616997 3.39208964 -0.11922837 -1.05047047 -C 17.09308002 14.34259985 15.34088986 1.43279089 0.04256073 -1.45009978 -C 17.26263987 15.39731791 16.13158386 0.29569086 1.84149685 0.09828658 -C 18.10221400 17.79213000 16.62903584 1.53508577 -1.37500034 -2.70671435 -C 22.62309004 13.54727013 18.71906004 -1.99188830 -0.08734617 1.57075556 -C 19.42394609 17.88148991 16.40279559 1.01750235 1.02856006 2.17884326 -C 21.73780996 17.55752000 15.10299003 -0.57303216 -1.27812347 0.63288200 -C 22.63422001 16.55999513 15.43570984 0.27263139 2.13220472 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0.0001890954193606468" free_energy=-323.13275397 dataset=MD22 pbc="T T T" -H 13.48240001 16.48525211 15.27549006 -1.26965676 0.20195706 2.37540219 -H 15.05164016 16.43205506 14.58043995 -1.45620008 0.21184585 -0.52429602 -H 15.82422699 18.55324984 13.89227986 2.22618272 -1.14416083 0.02712400 -H 14.68793994 18.95947003 15.08521001 -0.35755271 -0.48271359 2.24572569 -H 16.82863613 19.60307012 15.81320010 -0.12235985 -1.04222947 0.17268611 -H 17.88212985 20.92884002 15.83724989 0.42097643 0.26764479 0.22554760 -H 17.88743987 18.54561991 18.91411707 0.12917942 0.06290910 0.44848452 -H 17.18812993 18.49345000 17.39433696 -0.30758383 0.66430578 -0.02969608 -H 14.43155000 14.39472986 13.21488003 0.16782370 0.24849055 -0.06735461 -H 12.63464993 14.51799013 13.65642989 2.00604842 0.74412894 0.23630948 -H 12.50000011 17.06197506 12.79460018 0.50975180 0.01554336 0.15661443 -H 17.86627003 17.74036288 20.35431003 -0.21947086 -0.41115553 -0.09161220 -H 17.13591595 17.00732592 21.68526016 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15.48373008 23.67921999 0.68734485 0.45062129 -0.61676214 -H 20.63754014 12.49999987 24.12401986 0.43735973 1.83752230 0.02450524 -H 20.05964008 14.77346988 26.17580982 1.58140082 0.03803874 -1.25086815 -H 20.22407983 16.18392403 25.25478991 -0.00619520 0.30226485 -0.58749396 -H 21.43683013 15.87647394 26.45964015 -0.09675637 -1.02094096 -1.71596392 -H 14.91936003 13.55417990 16.87051993 0.12678903 1.07466651 -1.19025843 -C 13.91744986 16.33579908 14.35073002 2.76545222 -2.39275512 -1.39832839 -C 14.98341994 19.12971985 14.10364993 -0.26510890 1.43108387 -1.68543717 -C 16.83743095 20.65354003 16.00841011 -0.70042585 1.37758259 -0.34329327 -C 16.93527406 18.77145984 18.43766911 -0.08482056 0.00761504 -0.13745046 -C 13.74481986 14.78701005 13.96967007 -2.39846277 -0.88780396 1.70791501 -C 13.39688999 17.32335912 13.39139992 0.37246338 0.41560561 -0.75019622 -C 17.21882600 16.86975513 20.59386000 1.96768241 -1.36975026 0.10959920 -C 13.95614993 18.54395011 13.23321989 -2.30306150 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15.36147009 25.56524019 -1.63872450 0.86877278 3.46598231 -O 14.98741006 14.14506999 16.03855006 -0.49989018 -1.68241536 0.80166969 -O 12.84885011 13.32803993 15.81236013 0.73895676 -0.36355654 -0.22253255 -56 -Lattice="36.16696 0.0 0.0 0.0 31.33289 0.0 0.0 0.0 37.184" Properties=species:S:1:pos:R:3:forces:R:3 energy=-323.23522802 stress="0.0002448613685325847 6.329295327587893e-05 -9.025466239034014e-05 6.329295327587893e-05 9.08247119018253e-05 7.756945045044062e-05 -9.025466239034014e-05 7.756945045044062e-05 0.00021914894740174206" free_energy=-323.23522802 dataset=MD22 pbc="T T T" -H 14.84313015 16.29309309 15.68307002 -1.57529381 -0.83735958 0.59365539 -H 13.44178017 16.36718002 16.73340610 -0.93626595 -0.00204432 0.29284741 -H 17.54145915 15.39896834 16.33670897 -0.77196858 -1.45723016 -0.25029984 -H 16.39089014 15.14103191 15.05085985 0.94772566 -0.17777555 -0.37911292 -H 18.79690186 15.49687109 12.75609986 0.31905129 -0.69731049 0.25536528 -H 19.03735102 15.87850600 14.37733007 0.55415017 0.36200907 0.18415495 -H 22.42915001 13.19684990 15.29437005 0.21469500 -0.55286965 -0.31715111 -H 20.84145989 13.85648996 15.70398007 0.84851318 0.18472120 -0.48793922 -H 12.52369997 16.02661500 14.43677018 0.66409735 -1.04197687 -0.11090379 -H 12.50000012 14.29582000 15.09480985 0.01749614 1.03702992 -0.07399071 -H 13.80873014 13.69944011 17.04961884 0.82868027 0.76262073 0.53483604 -H 19.98176004 15.14093290 16.70725682 0.84566917 0.51512271 1.59181886 -H 20.22554018 14.79742886 18.59606012 0.63211655 1.23595819 -2.12563178 -H 16.01837986 12.97703997 16.89262538 -0.09872642 -1.42506499 0.62670562 -H 17.89399985 12.49999985 15.52110991 -0.07778773 0.76858864 -0.65929050 -H 19.42614005 13.00183995 13.73713016 -0.03345918 -0.35127668 0.31965182 -H 21.29580009 15.69735897 12.49999989 -0.94326560 0.45547175 -1.10152837 -H 21.09042999 16.88380016 21.42506012 1.50277433 1.21200406 0.95611030 -H 21.01888993 15.49179484 20.29980014 -0.06701838 1.72407147 0.00675822 -H 22.91909984 15.00756916 13.72681012 -0.76352263 0.11214548 -0.09233560 -H 23.66695988 14.91275207 16.28943806 0.08590355 0.41287973 -0.01615790 -H 22.69316014 16.09615992 18.08503000 0.06538335 0.48796076 0.95944508 -H 19.93982987 17.75442994 17.35796604 0.02049867 -0.75128655 -0.41132039 -H 20.00992000 18.48122013 19.54685983 -0.02317113 0.03870547 0.21048571 -H 18.43710064 15.66851203 20.56918000 0.38980815 0.24262698 0.17318413 -H 19.41987015 16.34603000 24.68400011 0.70250066 0.58173079 -1.58596590 -H 20.85903016 16.72066985 23.47461988 -1.55754976 0.42047928 0.88959466 -H 17.97010888 15.99242205 22.84611993 0.69385140 -0.07988288 -0.32057825 -H 20.15154005 18.81088005 24.62445997 -1.65747983 -0.37139264 -1.26816584 -H 18.26023155 18.35462993 24.19876006 2.08996469 0.70744324 -0.44189430 -H 19.45984983 18.83289015 22.82761010 -0.00348861 0.05027873 1.05300343 -H 13.91014989 13.03460005 12.50943012 1.01478810 -0.50250440 -1.08003820 -C 13.93245008 15.64705997 16.09992200 3.57894116 0.78872600 -2.64598611 -C 16.96297984 14.53498207 15.79275985 0.75336354 1.99858476 -0.62062540 -C 19.36362004 15.11386599 13.65343009 -0.23570379 1.51192303 -0.87161389 -C 21.87642989 14.13299989 15.34176999 -1.40365656 -0.87288707 2.13553503 -C 13.17013989 15.15777590 14.78904991 -1.41740381 -0.27337026 1.72938682 -C 14.59015999 14.48001885 16.77760412 -1.53644462 -1.88194885 -0.91206728 -C 20.54363004 15.50420486 17.65683504 -1.95988071 -0.22722204 1.36823476 -C 15.80145007 13.93991002 16.51783297 0.52271146 1.05853204 0.62972096 -C 17.95739294 13.55124995 15.11832984 -1.25819204 -0.05977779 1.27550030 -C 18.87296785 13.83220007 14.18592989 0.41859257 -1.16876591 -0.45673476 -C 20.87149004 15.16377991 13.33202015 -2.29018536 1.40045012 -0.94690772 -C 20.57965993 16.52774009 20.58825018 -2.46921044 -2.56092462 -1.95616473 -C 21.86845001 14.82592299 14.07636017 3.15240716 -1.11804676 0.59101529 -C 22.57651989 14.93978609 16.37430013 -0.15816106 0.75857103 2.13849597 -C 22.00297989 15.56352899 17.47194615 1.33109536 -2.41985750 -3.41926592 -C 20.16892008 16.91729000 18.03759995 -0.40926698 2.30349568 4.53704365 -C 20.22936990 17.42485995 19.40726998 0.92472705 -2.37277166 -3.64824618 -C 19.22706517 16.11831102 21.19612009 0.79672838 0.31541166 1.71839109 -C 19.71118995 16.89022998 23.69123007 2.68231057 -1.69725838 0.31939291 -C 19.02519892 16.25945692 22.53806982 -3.30781212 -0.58760642 -0.63356527 -C 14.01797011 14.49189089 13.70730004 1.71538687 2.98518630 0.98592887 -C 19.39404983 18.35734994 23.84902000 -0.82696256 0.60565186 0.77138448 -O 13.38088983 13.47557006 13.16313005 -1.39905936 -0.59893713 0.36061743 -O 15.14430002 14.91554007 13.40709985 -1.13299481 -0.95103154 -0.37478261 -56 -Lattice="31.60086 0.0 0.0 0.0 35.23998 0.0 0.0 0.0 41.77694" Properties=species:S:1:pos:R:3:forces:R:3 energy=-323.81611674 stress="-7.159814249612598e-05 -5.601419271440165e-05 -3.1539962163951706e-05 -5.601419271440165e-05 0.0002093235075621945 -0.00012121533760930038 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0.99309067 -H 16.24580588 14.67706015 25.19997011 0.21935044 0.47218675 0.21861220 -H 15.86332203 19.33678985 19.13044999 -0.92455991 0.64566793 0.59489852 -H 17.12403392 16.99750817 16.16682019 0.00963562 0.01817693 1.12470006 -H 16.39567992 14.94741987 17.24370980 0.07644204 0.76510411 0.11801691 -H 16.52076908 13.44672990 18.91079018 -0.04690767 -0.18195976 0.10009837 -H 16.35376991 15.96629015 29.27693991 -0.08342106 -0.96696872 0.56180896 -H 16.11907601 14.28353988 28.53138989 0.23669074 -0.03655607 0.46857981 -H 16.98373400 12.50000009 20.98163759 -0.60538358 1.87485041 0.63568210 -H 18.82339007 13.85767001 22.50610988 -0.39580509 0.03248316 -0.36379610 -H 19.08140003 14.87669006 24.48394009 0.30864812 0.02058895 0.30043888 -H 18.59893991 16.45419684 26.06314018 -0.08164097 -0.11121973 0.20740445 -H 18.27067997 16.05073713 28.28013000 -0.53170786 0.13947127 -0.36092449 -H 14.60880012 16.92534410 28.02777013 0.20929528 -0.27976531 0.29005825 -H 15.10012998 13.47872005 26.81200018 1.17993217 -0.25542716 -0.43714259 -H 13.62654996 12.98382986 27.30525007 -0.40257703 0.60463996 -0.02580096 -H 13.14481002 15.71873000 26.84801984 -0.45012493 -0.10711970 0.19564328 -H 13.99381989 14.21348985 24.50151983 0.21549173 1.01410530 0.22867515 -H 12.50000016 13.63700007 25.19179018 0.35591675 -0.29322560 0.14684712 -H 14.03468992 12.64292992 24.94427017 -0.77030947 -0.37656713 0.18058336 -H 17.66945496 22.67066005 12.50000009 0.93943300 -0.18766859 -2.09936364 -C 16.98568504 20.27896983 15.88022996 -3.23532030 -0.00745092 0.40240404 -C 17.38936896 18.23424999 18.14235016 0.20411467 -0.78339652 0.00314180 -C 16.16436889 15.58987008 19.28805016 -1.21057930 -0.74614264 0.01202369 -C 16.60032392 14.31707001 22.25772007 -1.35173989 1.03062858 3.56793208 -C 17.73890007 21.59180991 15.64486996 -0.73639659 1.01426157 -2.27491057 -C 16.16897092 20.31130005 17.23262011 1.05021635 -0.00778657 -0.84115284 -C 17.06347498 15.42832014 25.08370990 -2.79062658 1.26990122 -2.63333124 -C 16.37378400 19.41354006 18.19655992 1.32033069 -1.74868683 -0.35225559 -C 17.02887994 16.96677222 17.29373017 0.65385506 2.04011704 -0.96319635 -C 16.57743289 15.86284002 17.86520988 0.38784061 -1.87892342 -0.05619283 -C 16.38791906 14.11418006 19.76573980 1.05662281 1.00656440 1.24558942 -C 16.16841791 15.36600000 28.36462010 0.89372929 0.69440246 0.79326431 -C 16.66656186 13.62628007 21.03861507 -0.89633098 -1.97496486 -5.62346632 -C 17.90558007 14.27119003 22.94099989 0.63247886 0.80808202 0.86769830 -C 18.05700001 14.87343988 24.12064991 1.53602864 -0.45483530 0.98691402 -C 17.63436600 15.96723000 26.30293981 2.02790552 -0.00665307 0.29178435 -C 17.43065611 15.77312009 27.60559995 -0.32475370 0.31866373 0.43724283 -C 14.84297988 15.85244000 27.93233990 0.65746740 0.80622129 -0.76911762 -C 14.08287997 13.79311988 26.67490999 0.44357117 -1.19846662 2.20204066 -C 13.98230991 15.13416005 27.24123986 -1.86709806 0.93547821 -1.02257319 -C 18.13666989 21.77667004 14.11939001 -0.05199826 1.55082856 -0.09462152 -C 13.60343014 13.59394985 25.30990989 -0.41257962 -0.88212455 -2.36814039 -O 17.38491008 22.73997991 13.38853002 -1.20996295 -0.70443309 3.61125858 -O 19.10085984 21.32318013 13.54862009 0.48942315 -1.10343582 0.25504039 -56 -Lattice="35.14917 0.0 0.0 0.0 36.60601 0.0 0.0 0.0 34.66733" Properties=species:S:1:pos:R:3:forces:R:3 energy=-323.40433397 stress="-0.00014202137083137745 -2.569337204499046e-05 4.5023862577635735e-05 -2.569337204499046e-05 -0.00013080605301515083 6.392154190145577e-06 4.5023862577635735e-05 6.392154190145577e-06 0.00016516516753806322" free_energy=-323.40433397 dataset=MD22 pbc="T T T" -H 14.09282984 14.54269984 14.77130002 0.94888423 0.07156808 0.29868804 -H 15.07986001 15.35109013 16.02078999 0.07861009 0.43697798 0.22765621 -H 15.73303000 14.76984014 13.31062986 1.28904153 -1.08163900 0.07862553 -H 17.14601012 13.60241993 12.75893987 -0.62346107 1.00794708 0.59675378 -H 18.23742102 17.21007803 16.07283986 -0.57000679 1.64574403 1.10785581 -H 17.97218714 15.57075987 16.51124014 0.40979384 -0.29774278 -0.57605918 -H 20.54725997 19.00694004 18.17652590 -0.20742085 -1.59907148 -1.48039846 -H 19.12847989 18.28609998 17.38575405 0.39775673 0.77517425 -0.55167509 -H 13.04886996 13.09405983 16.20366986 0.33736137 -0.70494088 0.80575516 -H 12.49999985 14.56961990 16.51146999 -0.17436290 1.24803480 -0.29861255 -H 15.68307987 12.49999993 16.47467998 -0.04625896 0.80033920 -0.44841643 -H 21.54276004 20.47133016 18.83042004 -0.57007944 0.20881189 -0.70289586 -H 22.64917015 21.07315016 17.76725588 0.35700026 0.50423111 -0.53819981 -H 17.60324704 12.81636005 14.99670007 -0.39398627 -0.05174955 -0.13993308 -H 17.77108011 15.93307993 12.49999987 0.00923541 0.54501062 -1.19869496 -H 18.91395502 17.15284197 13.92488988 -0.02577959 -0.44759846 0.58564518 -H 20.41571983 15.25592000 15.81676998 1.54710729 -1.00813406 -0.21543729 -H 21.12441005 22.16999984 21.90122994 -0.21935548 0.90941400 -0.71432483 -H 20.98104010 21.09471989 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-0.77672209 -C 14.61288993 14.40655001 15.76824993 -1.03072386 -0.46674792 -1.60763706 -C 16.79137995 14.34832998 13.55576983 -1.02460308 -0.37032506 1.06061565 -C 18.59739210 16.23924015 15.88364984 0.50510284 -0.13923367 0.20611227 -C 20.18066995 18.60350886 17.12697699 0.21731906 -2.24881350 2.63789384 -C 13.43754983 14.03938990 16.60735185 -0.15990671 -0.18867987 1.88810818 -C 15.66439000 13.31791986 15.70758002 0.86290749 0.52131165 -0.06595704 -C 21.59212002 21.24065011 18.00269004 0.21158031 -0.78918975 3.27428728 -C 16.71322014 13.45762010 14.86724013 0.30195447 0.23734595 -1.07246749 -C 17.65870997 15.58843984 13.49452999 1.46105515 -0.20105145 2.50067020 -C 18.42119002 16.28460012 14.42548994 -1.64410805 -1.07700173 -3.24348407 -C 20.10722013 16.21134015 16.13636012 -2.09686762 0.96161021 0.70187750 -C 20.54226984 22.03388991 20.93908985 0.37198033 1.20354967 0.26890771 -C 20.80275015 17.24015792 16.63548889 1.64407701 0.67321597 0.62779598 -C 20.34142011 19.79389018 16.31966986 -0.69333109 -0.65608585 -0.39807509 -C 20.77068005 20.93904002 16.82113799 0.48645187 1.67073580 -2.15709346 -C 21.42249996 22.60831983 18.67818990 0.50649340 -1.42813011 -3.56594771 -C 20.86451990 23.01941008 19.77611984 0.24153109 -0.17294854 3.25297697 -C 19.10128006 22.09698988 21.30516993 -0.12755924 0.13480097 0.49793483 -C 18.12361293 19.71219984 21.18358016 -2.00513901 0.12361963 -0.20598112 -C 18.13641215 21.16994012 21.36216995 1.38026786 0.56027280 0.76114815 -C 13.73593008 14.06026997 18.14777698 -4.23438907 -2.65965514 -2.31027862 -C 17.14956616 19.49040989 19.97033004 0.71916431 -2.60029280 0.65609493 -O 12.62323987 13.60090994 18.82582003 -0.65327473 0.01924237 0.41628628 -O 14.72371983 14.23688994 18.74028013 4.40233772 1.47078943 1.53596932 -56 -Lattice="33.27103 0.0 0.0 0.0 41.94616 0.0 0.0 0.0 34.5507" Properties=species:S:1:pos:R:3:forces:R:3 energy=-323.09322372 stress="0.00018643860865405032 1.8047623229929485e-05 -3.486653049031934e-05 1.8047623229929485e-05 -7.528934602713684e-05 -0.00014961909123371476 -3.486653049031934e-05 -0.00014961909123371476 0.00013210652137360163" free_energy=-323.09322372 dataset=MD22 pbc="T T T" -H 12.50000017 15.75252007 14.58856008 0.51333510 -0.36187235 0.71148605 -H 13.11796996 16.00222011 16.23190504 -0.41517759 0.77410831 1.25932151 -H 13.53483999 18.54590991 15.92962995 1.70299566 -0.68922345 -0.45571356 -H 14.68717014 19.32951997 14.94746998 0.41249660 0.82758753 -1.00298763 -H 15.64654495 21.73667796 16.09918198 -1.47519363 -0.63642872 1.14661485 -H 13.87565012 21.28422697 16.20752399 0.35587226 -0.00818093 0.36256946 -H 15.87841907 25.24955980 16.38777499 0.80996016 -1.57309427 -0.26166991 -H 15.99351288 23.52258984 15.64398998 -0.49008914 0.32996235 -0.52968341 -H 12.51439987 13.65269991 15.94679992 -0.54289966 -0.63316676 -0.53949283 -H 14.08685994 13.93808020 16.42052388 1.48343719 -0.60111084 1.26030852 -H 15.23100009 15.47856005 14.14214983 0.32887542 -0.42343359 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0.16143126 0.48104569 -0.45514728 -H 17.55693987 26.62372020 21.75928007 1.28000905 -0.72274061 -0.10831435 -H 17.79769004 26.45068013 20.10553984 0.64002564 -0.18916280 0.03421033 -H 20.09635989 27.29611001 21.96487989 -0.29580456 0.76053929 -0.60048984 -H 18.44177992 24.29938993 20.60507006 0.19636448 -0.62557287 0.33881264 -H 19.63078007 24.70665988 22.05070003 -0.82683952 0.19642903 -1.03410875 -H 19.92755998 25.25754006 20.33739991 0.31825857 -0.88824260 0.01006416 -H 14.08314989 13.50761989 12.49999997 -1.86481979 0.95608299 1.21998051 -C 13.34129010 15.52788999 15.31586993 0.06607871 0.38017357 -2.46807338 -C 14.69204002 18.55040990 15.67690989 -1.78375131 0.53066618 1.21539856 -C 14.78939005 21.42380407 16.84460988 0.95744341 0.83484980 -0.79620749 -C 16.24058488 24.15591981 16.49749696 -2.42392442 0.21041221 1.59201791 -C 13.47058997 14.00315001 15.57580003 0.02138219 1.50632015 -0.92069320 -C 14.61891994 16.14824014 14.71124996 -0.12529573 0.61254851 2.43475785 -C 18.29702000 26.25852015 16.42449513 -0.64290451 1.60074875 0.26858934 -C 15.24517987 17.30798016 15.08234002 -1.36853009 -1.03150242 -1.51798877 -C 15.25368994 19.02878991 17.00978641 -0.93337701 -7.46656840 -2.30363966 -C 15.16903014 20.15394993 17.55032416 -0.91537870 4.59127398 2.51154394 -C 14.60091998 22.55484998 17.83562001 -0.73680101 -0.63058534 0.72060910 -C 18.85632997 28.46970988 18.78308001 -0.27611694 -0.10002668 0.89424846 -C 15.35367005 23.64372993 17.74392314 0.31046144 2.92105694 -1.20702589 -C 17.65731990 23.89052981 16.71957297 0.24773390 0.25229014 -0.31759900 -C 18.62758997 24.79131982 16.68896312 -0.21079239 1.43924736 -0.41165996 -C 19.55694001 27.19395014 16.62780804 -1.73690790 -0.75586885 0.54005796 -C 19.76291995 28.00901982 17.68365497 0.13483634 -0.08998613 -0.49278178 -C 19.71324997 28.45786009 20.10603011 -2.57470608 -3.02805558 1.86997371 -C 18.42525986 26.40409011 21.02710997 -2.56219946 -0.50580199 0.40854295 -C 19.40599999 27.47379017 21.09513995 2.12034847 2.50113266 -1.65324073 -C 14.09761015 13.34151016 14.35291014 -3.81709193 2.08601455 0.76678877 -C 19.14306004 24.99669996 21.06354990 -0.06182466 1.68347637 0.25929207 -O 13.45439996 13.90224014 13.24358010 2.64930950 -1.78558207 -1.86241782 -O 14.92260992 12.50000014 14.29313984 2.19817829 -1.81784411 -0.25317938 -56 -Lattice="40.0188 0.0 0.0 0.0 33.3675 0.0 0.0 0.0 36.36676" Properties=species:S:1:pos:R:3:forces:R:3 energy=-323.4181036 stress="-4.154578785874641e-05 -4.358890842204955e-05 -3.9098523338033226e-05 -4.358890842204955e-05 4.194024499399311e-05 4.545789088074053e-05 -3.9098523338033226e-05 4.545789088074053e-05 0.0002203828063748014" free_energy=-323.4181036 dataset=MD22 pbc="T T T" -H 14.98792982 16.73263706 14.86243003 0.28996572 -0.39501951 -0.24279076 -H 16.31230998 17.74096387 15.61311996 -0.62787285 -0.25129133 -0.33937280 -H 18.07690015 15.97514009 16.75362992 -0.57178052 -0.35822486 -0.44169599 -H 16.85717995 15.15200991 15.48177995 1.18148590 0.44071013 2.46204100 -H 20.19732628 15.55386005 17.22438308 -0.46931929 -1.54357047 0.99900266 -H 19.71447705 15.03570015 18.80571091 -0.95010414 0.62325547 1.94879538 -H 23.06057018 15.58563992 15.88218016 -0.66106314 0.68873426 0.88578709 -H 23.70718994 16.44365515 17.25042605 0.02680801 0.03176332 -0.04555575 -H 14.64899019 19.53030006 15.94018005 0.15073471 -0.50211673 0.31997095 -H 13.46940004 18.29472990 16.48827004 -0.07455851 0.26412082 -0.34755016 -H 14.22726007 16.83983315 17.66352808 0.55702379 -0.28114280 0.01326491 -H 23.87287018 18.30326997 18.24432996 0.12214970 0.06395781 -0.15755096 -H 23.81640005 19.55067993 16.98149386 0.52463336 0.38873730 -0.46490548 -H 15.92123987 15.14053015 18.36379913 -0.25456302 -0.30812481 0.97843823 -H 17.20432984 12.99154003 16.88770217 -0.27724343 -0.10815346 -0.55754589 -H 19.34692798 12.50000005 17.46362291 0.26011517 0.59829744 0.08453696 -H 21.67150002 13.22136002 18.77950684 -0.55656404 1.23258362 -0.79799672 -H 23.79024016 17.98187288 20.39275995 -0.50676552 0.18701095 0.62880635 -H 23.61433993 18.91560998 21.91221010 0.19159544 -0.02548951 0.62365550 -H 23.57799005 14.30139992 18.12693115 -1.64674117 0.94532375 -0.83035878 -H 20.83483217 17.06610985 16.41938994 -0.96202827 -0.85436097 -0.88539073 -H 21.36990994 19.17528988 16.70857987 -0.60760842 -0.14518899 0.25654052 -H 22.10878985 20.84701998 18.44840313 -0.31159414 0.82133784 0.25739988 -H 22.77400996 20.86749995 20.82853993 0.81575469 -1.92728882 -1.19894956 -H 25.70552992 19.41913990 19.50357012 -0.22755301 -1.23195108 2.60164970 -H 26.33031984 18.88249007 23.77817001 0.85041828 0.49912020 0.74259665 -H 24.94731013 18.32364984 22.92397009 0.45733587 0.10453675 0.42884762 -H 27.51880016 18.86139013 21.32206995 0.69347655 0.13479394 -0.36338837 -H 25.83387982 16.27763516 22.25159016 -0.18111764 -0.17193660 0.12057671 -H 26.56909001 16.32897206 23.86676016 -0.56661470 -0.61949777 1.83971729 -H 27.45650009 16.80148689 22.57363018 0.11435147 -0.21804656 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17.77088457 3.12219984 -0.31894351 0.29092661 -C 21.81381007 17.12273116 16.82114990 -0.43488704 1.65873479 0.08019686 -C 22.03930000 18.41586994 17.11606287 0.91423203 0.34542864 -0.20996415 -C 22.79688990 20.12659997 18.83990985 1.94007978 -3.28072734 0.39630301 -C 23.18049011 19.95653016 20.14802002 -2.11402559 4.12049950 0.06217445 -C 25.49524994 18.99372997 20.62915989 0.38499202 2.54056765 -1.94901606 -C 26.05770017 18.27182011 22.94640984 -1.81269859 1.28156385 -2.07126293 -C 26.47007989 18.82752011 21.53139993 -1.60281063 -0.62290816 1.59962192 -C 13.59316018 18.68944006 14.36948987 1.77053409 -1.57622892 1.51795990 -C 26.42538009 16.85426493 22.96896996 1.93548417 -0.95233633 -1.59118821 -O 14.37252992 18.12709391 13.29390003 -1.46130323 1.39139579 0.94134826 -O 12.49999984 19.16254983 14.34615005 -1.62230364 0.90233055 -1.78922929 -56 -Lattice="33.69152 0.0 0.0 0.0 32.03756 0.0 0.0 0.0 40.63368" Properties=species:S:1:pos:R:3:forces:R:3 energy=-323.89930917 stress="-8.299176774506084e-05 4.822045147645685e-05 4.5734814157637724e-05 4.822045147645685e-05 6.039269874733651e-05 3.732221480684335e-05 4.5734814157637724e-05 3.732221480684335e-05 9.045780478786026e-05" free_energy=-323.89930917 dataset=MD22 pbc="T T T" -H 14.27712997 17.12648985 14.11512987 -0.95031616 -0.63544351 0.55880066 -H 13.33450997 16.01328300 15.28865005 -0.44148131 0.24903978 0.09953929 -H 14.96316984 13.70081992 17.82114010 0.80982109 0.08745254 -0.12405260 -H 13.79749985 13.95229010 16.60195985 0.89732503 1.19222519 0.18107868 -H 16.32563604 14.72989999 19.77601303 1.88096084 -1.65451675 -1.23557541 -H 16.34548001 16.36859203 20.54785994 -0.50565308 -1.06329466 -0.67093526 -H 14.84972005 17.33030992 22.53662015 0.01861109 0.64018742 -0.29503702 -H 16.44356984 16.71226086 23.10383991 -0.76722888 0.30983843 0.18033629 -H 14.47128005 15.29476799 12.50000001 -0.21021906 0.13227274 -0.44416459 -H 12.66503993 15.60651395 12.96554984 0.76745267 0.18130131 -0.53305809 -H 16.32410106 16.21907594 14.70887002 0.77714575 0.66817320 -1.22088668 -H 17.31729001 18.51349001 24.68991994 0.25765968 -1.66119917 -0.66629006 -H 16.22293115 19.53756005 25.06706997 -0.45512383 -0.32332203 1.17486466 -H 16.74050399 14.90955189 16.57245005 0.68116723 0.23709636 -0.14067372 -H 13.36355004 16.21509495 17.53169989 0.55229118 0.51480497 -0.03226115 -H 14.28567010 16.97419002 19.57838910 -0.00437196 -0.81998022 -0.47575116 -H 14.66000007 13.72666014 21.16324484 0.46735554 1.67011326 0.12863769 -H 18.33169989 16.08357308 25.74650005 0.10146067 0.95913123 0.75861723 -H 19.30509002 16.04012502 27.10682992 1.02205393 -1.00737714 1.34106814 -H 14.42200014 14.53361003 23.35503001 0.16282124 0.11702109 -0.11773580 -H 13.98392008 16.43130812 24.80464020 -2.23117710 -1.01056524 0.91262719 -H 14.85988983 17.70749004 26.65406995 1.11283824 -0.29121264 -1.48084102 -H 17.13479989 19.46282987 27.43285994 -0.69785573 0.73929732 0.53689103 -H 18.65215005 18.17046001 28.13367999 0.80038271 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15.73513098 15.05891007 -0.06238552 -1.15554727 1.90712112 -C 16.59237315 18.55284015 25.49888003 -0.14681056 1.73515228 -1.17929157 -C 15.74212115 15.02838112 16.18918017 -1.38488002 -0.31712612 -1.09407428 -C 14.28162004 15.74668981 17.91502990 -1.41633751 -2.71385691 -1.52960039 -C 14.70010005 16.02625596 19.11979982 0.82732406 2.29583037 3.32475064 -C 15.02810014 14.80836991 21.36445998 -0.04902874 -1.21517416 -0.44025339 -C 19.06596008 16.72753284 26.34832020 -2.80327997 0.67740796 -0.85794900 -C 14.91548994 15.21458502 22.64347007 -0.05997583 1.25408304 0.66351886 -C 14.85496009 16.96225987 24.65236995 1.78504475 -0.73717896 -1.32760560 -C 15.45451787 17.60199003 25.65963987 -1.27915327 0.90824873 0.34846654 -C 17.37083998 18.70088988 26.72374005 -0.62763359 0.96511832 -0.15278508 -C 18.37098016 17.95712991 27.10064019 2.15708908 -2.52415691 -0.07097676 -C 20.13020006 17.02646987 25.36772020 0.11782688 -0.24966753 -1.11133668 -C 19.87454005 15.09139612 23.73105002 0.73991889 -1.59916535 -2.29384261 -C 20.44525014 16.35865814 24.22616003 -1.74241526 -0.36352194 2.11177996 -C 13.39858989 13.78291008 13.49977017 0.23560313 1.62584740 0.56995603 -C 19.68285013 15.07831807 22.10517986 0.06665519 0.01106357 1.81117630 -O 12.66619016 13.44806985 14.61538980 0.05591809 0.19864586 -0.48830536 -O 13.74892005 12.97556998 12.69158009 0.36388798 -2.09616901 -1.21386009 -56 -Lattice="35.33226 0.0 0.0 0.0 34.75116 0.0 0.0 0.0 39.55472" Properties=species:S:1:pos:R:3:forces:R:3 energy=-323.69049006 stress="6.796831172434994e-05 1.3596690725097865e-06 -3.8188692311244093e-05 1.3596690725097865e-06 2.6829226841755202e-05 0.0002543357172422922 -3.8188692311244093e-05 0.0002543357172422922 -6.867832083647392e-06" free_energy=-323.69049006 dataset=MD22 pbc="T T T" -H 14.42843998 16.94271990 15.22310984 -0.40144483 -2.17397399 -0.83263021 -H 15.21854987 16.02939095 13.96883006 1.30963754 -0.55862951 -0.56942405 -H 15.80757009 18.44965009 14.91459014 -1.95182265 0.91584587 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17.34047004 -0.51603237 1.00001729 0.54134626 -H 18.72869013 15.36262983 23.11950996 0.58399908 0.13357203 0.07883496 -H 20.49251011 15.91260586 23.01646003 -0.64281900 -0.16384385 0.19281383 -H 16.11437883 20.98597983 19.38886818 1.84578161 -1.89242743 -0.68955928 -H 15.12922992 18.43657983 19.65815987 0.61500207 -0.09655320 -0.78688093 -H 15.34190999 16.44868003 20.66466018 0.92771047 0.45067960 -0.02783045 -H 18.54989017 15.30280015 19.36435493 0.41516879 0.39611235 1.03314476 -H 20.38457006 14.48245002 20.68062012 0.19676777 0.20175201 0.42384622 -H 19.44090016 13.03466005 22.77693998 1.42059784 0.19822828 0.90380237 -H 22.83226007 14.00297992 25.12555013 0.76594549 0.30224711 -0.75702023 -H 21.83832014 15.41099997 24.33457004 0.98569274 -0.28788410 -0.36879375 -H 21.12975993 12.49999990 24.53515994 0.11292921 -1.77481813 0.53619573 -H 21.26673992 14.32400002 27.05472005 0.54302527 -2.35671991 1.88733075 -H 20.46962011 15.37902994 26.27251993 -1.40041258 1.08110316 -0.65551442 -H 22.08642009 15.79899493 26.63487004 0.45799945 0.07904627 0.08158216 -H 15.71201011 13.76173007 16.53836005 0.80463836 -1.46806197 1.72829382 -C 14.23077012 16.23089000 14.29954984 -0.40030650 1.00903748 2.11450187 -C 14.84346013 19.09536000 14.65557001 0.83633845 -0.27035482 2.16736456 -C 17.23689286 20.51398993 16.02473014 1.38480961 -1.15345268 1.24253183 -C 17.27357411 18.89687006 19.15740384 0.79617029 1.69109699 0.26840100 -C 13.45692014 14.91580984 14.63090013 -0.41160690 1.70892098 -1.02056301 -C 13.61161007 17.22962791 13.39895018 0.12423446 0.98212640 -0.33919738 -C 17.51635302 16.51465615 21.11107989 2.00498912 -1.25683051 0.29074843 -C 13.90493991 18.54172016 13.64331014 -0.11338782 -0.82229189 -1.76417034 -C 15.29262007 20.51325007 14.38622017 2.04090001 0.61991858 1.77308861 -C 16.33967499 21.17599014 15.01501997 -1.21285920 -1.60816367 -0.65610639 -C 16.70424314 20.83793016 17.48415691 0.89169394 -0.53690930 -3.14801014 -C 19.74482013 15.12827009 22.72375984 0.98574769 0.66626853 0.16717101 -C 16.82105795 20.30395009 18.68077619 -1.98624924 0.04074410 2.56942441 -C 16.18533202 18.07941992 19.69944986 -2.19430670 0.51490844 -0.05804569 -C 16.30967013 16.98000894 20.42597988 -1.38807278 -1.21165917 0.28045329 -C 18.67865011 15.55831987 20.45511984 -2.55410795 1.51190834 0.32933078 -C 19.67632007 15.12896998 21.22972981 -0.04059001 -1.42145448 -1.14599172 -C 20.17519992 13.77411990 23.26124006 -2.48088416 -0.20492197 -1.26634513 -C 21.87254014 14.46412017 24.89473014 0.40517912 1.50892779 1.80868576 -C 21.02963007 13.49927993 24.24499996 -1.06989252 0.22263953 -1.06480865 -C 14.11847007 14.04208992 15.64657990 -0.41640771 0.86163991 -0.16074313 -C 21.45411997 14.98636999 26.28900990 -0.29356250 1.04183754 -1.21727312 -O 15.41286988 14.35724993 15.88126992 -0.12494672 1.35174466 -1.74856774 -O 13.51909007 13.22018989 16.29353017 -0.40369141 -1.22681054 0.60092901 -56 -Lattice="39.00557 0.0 0.0 0.0 34.35692 0.0 0.0 0.0 31.7869" Properties=species:S:1:pos:R:3:forces:R:3 energy=-324.25054762 stress="1.8605582938237817e-05 7.096429227835604e-05 5.441121089163755e-05 7.096429227835604e-05 0.00019430182413007535 3.7917043109558274e-06 5.441121089163755e-05 3.7917043109558274e-06 2.732425965505638e-05" free_energy=-324.25054762 dataset=MD22 pbc="T T T" -H 15.77319019 16.56212297 14.17830008 -0.04530781 0.41161778 -0.39652007 -H 14.98443009 15.87696009 12.67203014 0.34974770 0.39536307 0.41070822 -H 16.02686994 19.68120014 14.05541002 0.96059920 -0.04759571 -0.57128960 -H 15.44752996 18.58697004 15.25240200 -0.00228059 -0.79372020 0.55793241 -H 14.72993981 20.05355014 18.57666996 -0.66364583 0.24576906 1.61099250 -H 14.90584011 18.78773985 17.34511990 0.61627019 0.86598616 0.68008832 -H 17.25664106 17.05520592 16.70940605 -0.62171812 -0.06480764 -0.96866626 -H 16.40685986 17.23171494 18.32049997 0.21373451 -0.23189192 -0.74941352 -H 14.49894999 14.51010988 14.55323006 -0.73872773 0.47431798 -0.19440400 -H 12.95529013 15.42160000 14.06339012 -0.27821839 -0.26092111 0.08100489 -H 13.22448005 17.26995798 12.50000007 0.00555367 0.77516704 0.19147744 -H 17.77989337 14.15128999 17.04526485 0.62180540 0.25449893 -0.39486071 -H 18.63187682 15.13222987 15.82842704 -0.42083308 0.75854340 -0.37074127 -H 13.53777981 19.71982007 12.94609012 0.02557254 0.03163150 0.65261275 -H 14.70964989 21.54939993 14.74137990 -0.41156773 -0.96187653 -0.03991185 -H 14.53638988 21.85692013 16.87117086 0.36256225 -1.28932558 0.36427467 -H 17.04499996 21.01650005 17.98006005 0.36811430 -0.98627908 -0.07627174 -H 21.41956981 16.17301814 16.89281615 -1.03065183 0.13030138 0.62324973 -H 21.84261018 15.67262987 15.31803686 0.78611682 -0.18862147 0.42129330 -H 18.63169506 19.19027996 17.94667013 0.20131025 -0.18191480 -0.06300304 -H 18.80380987 17.14556600 19.28689993 0.29764166 0.33062984 0.68416285 -H 19.85187003 15.12981011 18.61255006 -0.68078473 0.63408665 -0.33599969 -H 19.52127988 12.49999987 16.31259715 0.45570968 2.32093976 0.40602142 -H 21.74027984 13.17725000 15.81941513 -0.06660147 0.18704070 0.63221416 -H 23.11739997 14.92337003 18.08595016 -0.06392230 0.26672199 0.85923113 -H 25.32866981 14.07164996 14.68157984 -0.53118356 0.76017913 0.41963414 -H 23.77763009 14.70809988 14.27817992 -0.09146853 0.67634765 0.16391051 -H 25.29198000 14.89803009 16.95602186 0.05347100 -0.43754333 0.78221604 -H 26.50557005 16.34184186 14.97027006 -1.61903103 -0.32989260 -0.67079243 -H 24.88756986 17.05746798 14.82352011 -1.01731608 2.10108647 0.21149629 -H 25.66661016 16.29262591 13.29303015 -0.64043900 0.06198484 2.17309797 -H 12.49999995 16.41778405 17.29316008 0.28054697 0.69655151 2.76496022 -C 14.82560019 16.42579711 13.63223992 -1.12654017 0.71984662 -0.28812020 -C 15.15515006 19.39927997 14.62531004 -0.91886004 -0.66553287 -3.01205127 -C 15.24656000 19.82436990 17.68876998 -0.01682411 -1.33224429 -2.10047733 -C 17.31520987 17.44333399 17.70413005 0.51883861 0.07707206 1.96074411 -C 13.96040984 15.49974997 14.46668991 1.13937138 -0.46532395 2.53334585 -C 13.94662995 17.66066212 13.24627003 1.04610262 0.16547030 -0.39913919 -C 18.75304607 14.66884985 16.79778413 -0.51021875 -1.26573112 1.00924934 -C 14.09246007 18.98703988 13.55284991 0.80299082 -2.31740538 0.22905301 -C 14.78997016 20.58542996 15.31054596 -0.27290251 2.58127607 0.55380304 -C 14.77987006 20.76940989 16.62206201 -0.21123885 2.22808956 0.81053168 -C 16.76013019 19.94031007 17.84391008 -2.06074687 1.10406217 0.22523837 -C 21.87473985 15.33912003 16.38776395 -1.94445989 -1.61693899 -1.66123159 -C 17.58062796 18.90801999 17.82902999 1.48610866 0.51954574 -0.35800765 -C 18.47083492 16.72148204 18.36125014 -0.62881906 -0.37668197 -0.34340456 -C 19.04255984 15.58382994 17.97175000 1.24802884 -1.01123975 0.20967650 -C 19.84452996 13.62903010 16.52086110 -3.06029815 -2.02144608 0.00276851 -C 21.08755986 13.92938998 16.30767495 3.20991663 1.60134801 -0.76571926 -C 23.15420016 15.10743002 17.03003511 2.00781134 -0.66730570 -0.67335938 -C 24.64310986 14.95765996 14.91797012 1.56463108 -0.77288858 -0.21726594 -C 24.34608985 14.90686016 16.43063907 0.07199734 0.97150235 -1.73717388 -C 13.90574002 15.95954485 16.00132616 -1.25152046 -0.54157899 0.92590376 -C 25.45772013 16.27007609 14.45997016 1.89882058 -2.64859038 -1.11566730 -O 12.55787993 16.16293713 16.40322510 1.10108690 -0.86725655 -3.86969690 -O 14.79918991 16.00895800 16.85324496 -0.76833427 -0.00242313 -1.77770449 -56 -Lattice="33.38663 0.0 0.0 0.0 38.24724 0.0 0.0 0.0 35.81271" Properties=species:S:1:pos:R:3:forces:R:3 energy=-323.25761062 stress="0.00014965755141294846 -2.3385786257005406e-05 2.160273689595958e-06 -2.3385786257005406e-05 9.34648390545283e-05 -3.420060515715148e-05 2.160273689595958e-06 -3.420060515715148e-05 0.00020396547781157087" free_energy=-323.25761062 dataset=MD22 pbc="T T T" -H 13.58599998 15.40057017 16.86141998 1.38365689 -0.56103724 0.96858374 -H 14.13019003 15.91266017 18.50362004 -0.46094862 -0.37917083 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12.49999990 0.65307452 -0.59399508 -1.77567406 -H 19.44506007 17.20840093 13.51947995 0.48397247 0.35619670 0.62601814 -H 17.08129301 20.57744999 22.73518002 0.30780318 0.72376534 -1.30758865 -H 16.55878090 20.91290009 21.03803002 0.51185757 -0.27271828 -0.06044945 -H 20.88662999 17.53673207 15.19139990 1.08397485 0.09214753 0.45611309 -H 19.46834992 19.93238007 16.40246005 -0.69630900 -0.65861929 1.81341002 -H 18.13277989 20.86078019 18.10788816 -0.67801149 0.04588976 0.45341987 -H 19.23398012 18.06622112 20.27217987 -0.61442510 0.16156848 0.24682556 -H 19.28706987 19.50690018 22.18046012 -0.14401675 0.43117576 -0.08642188 -H 19.27217008 22.02582019 21.44275017 -0.40248790 0.79612762 -0.11421621 -H 15.79403510 22.76578992 22.01642000 -1.02715723 0.56026728 0.59398833 -H 16.12176594 24.06689983 23.31271010 -0.34698206 -0.20586282 -0.90117477 -H 18.16454994 24.40489987 21.46094983 0.19080305 -1.57448788 1.27942995 -H 14.70160988 25.16891985 21.52584998 -1.69724455 0.68654011 0.64138969 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20.99822004 17.49498998 -1.12046645 0.78933152 -1.46411866 -H 19.00044007 22.89322015 18.17494984 0.42095499 0.94071977 0.57846443 -H 21.21321011 24.42012001 17.45337006 -0.11236332 -0.84041250 0.48220395 -H 20.88550019 23.78842008 15.37622006 -1.84051737 3.35305832 -1.55953241 -H 21.11004005 22.12872002 13.98445990 -0.49607892 0.41436392 -0.57826012 -H 21.56750012 19.37631991 12.89494993 0.17221826 0.47811173 -0.51411202 -H 21.13935003 17.02786984 12.50000002 0.11288162 0.01612214 0.38488777 -H 20.31604010 16.70222995 15.51224986 0.56612925 -0.21850175 -0.46506736 -H 22.44995998 15.29747994 15.70565011 0.12684641 1.40791656 -0.90143876 -H 22.93609012 17.78952010 15.98503996 -0.59375569 -0.04489361 -0.75892813 -H 25.15912007 17.08431997 14.13289011 -0.22254210 -0.22653966 0.78277420 -H 24.84259998 16.39696000 15.82995005 0.28614970 -0.66436159 -0.34470957 -H 22.79068018 20.70811983 14.64363995 1.00685648 -0.17671311 -0.23477737 -H 22.05158995 20.50092006 16.30197009 0.78084333 0.21802546 0.32309848 -H 18.90172290 19.25112009 16.39594996 0.66534615 0.06253068 0.88608797 -H 17.82272109 19.69932001 15.27880013 -0.99466122 0.54785059 0.73105310 -H 12.84787001 15.44482998 16.44304006 -0.54620893 -0.65548909 0.14294603 -H 12.50000002 16.44344982 15.02669986 1.49466298 -1.24921669 0.33754192 -H 12.57006002 14.68964000 13.73901012 -0.06294746 -0.68155189 0.61287019 -H 16.92457984 12.73273002 16.14939005 -1.27812650 -1.50342519 1.37900340 -H 17.58829397 12.49999999 14.55744012 0.83225182 -0.28705958 -0.35225299 -H 19.27749982 13.61055018 15.72639005 0.44605824 -0.11680087 -0.34705262 -H 17.72659316 16.25978994 12.80175001 -0.68851712 -1.92975633 0.65189046 -H 15.74099014 17.93512013 14.62253986 0.39639912 0.39922285 0.76108637 -H 14.27803010 17.41282006 18.27089984 -0.77399234 -0.05471699 -0.56039027 -H 18.42665599 16.66498014 18.21069990 0.62662274 -0.37755200 0.62143938 -H 15.64831011 19.35001986 19.70211011 -0.97703829 -0.57543284 -0.07238322 -H 18.24085200 23.51911993 15.95051008 -0.38309162 0.60321452 -0.43522257 -H 22.17019006 21.81852013 18.10549993 0.23064911 -0.42740055 -0.28025879 -H 23.39697003 23.32642016 14.87226008 -1.24621107 0.26964992 1.11621170 -H 19.11044982 18.46542006 13.86001003 0.39128098 -0.93168474 -0.96174912 -H 19.43761005 15.25477000 13.60852990 -1.28091868 0.61519400 -0.26071990 -H 22.45490001 14.56728008 13.55174994 -0.96895806 -1.30278541 -0.28052152 -H 25.11647986 19.12572016 15.52777994 0.13152978 -0.03363372 -0.09830770 -C 24.70139993 17.24291994 15.15431994 0.60439708 -1.63784885 -1.31056432 -C 23.19609007 17.32462011 14.98679997 -0.17046641 1.97258384 1.12302649 -C 22.37696008 16.05170999 14.81361015 0.40091223 -1.66315452 0.09868506 -C 20.87005990 16.35991989 14.59231994 -0.56982733 0.59543426 -1.95651631 -C 20.76735992 17.46771991 13.44484015 -0.34619833 -0.41828352 0.91023451 -C 21.61489991 18.70441988 13.74089985 0.00509505 0.02911133 1.23249866 -C 21.90490017 20.67591995 15.23886003 -1.61648681 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16.15228003 14.18783010 2.71264338 -0.25822025 -1.26791560 -C 16.67525984 15.49820983 14.33060989 0.40366627 2.70637456 -0.97687839 -C 16.29009000 14.17767018 14.77639015 -0.29173001 -2.08526188 1.74939117 -C 17.35831101 13.21236004 15.33570992 -0.04589874 1.98486372 -0.62301213 -O 21.10026007 19.42951996 14.94050003 1.34293243 -0.35229235 -1.56795524 -O 18.09263295 21.14792005 16.83442007 -1.59573043 -0.44848955 -0.02697376 -O 17.09806010 17.59201998 16.68548011 0.30055653 0.82235859 0.26789193 -O 14.84422008 16.62779013 16.53178996 1.43002454 -0.20665720 0.79022752 -O 12.67312014 14.35218014 14.66434991 0.05286743 0.44017844 -1.00551344 -O 18.41423787 13.97477012 15.93632011 -0.08510373 0.16175583 -0.01939520 -O 15.30266998 14.39373004 15.84719984 -0.70593255 1.55943397 -1.31476375 -O 17.40275497 15.32251990 13.10829996 0.90037253 2.39080723 -0.74904112 -O 15.13443985 17.52691984 14.00441001 -0.26871028 0.77686789 -0.74726952 -O 14.83515016 17.49272000 19.05284993 0.61374883 -0.14536565 0.13779737 -O 18.35398211 16.67093018 19.19994002 1.02473052 -0.46885847 -1.16284408 -O 16.50391011 19.75472013 19.57262996 0.32142911 1.59900972 0.47330963 -O 19.75023983 21.47321991 15.33624010 -2.12563277 0.85606444 1.01555769 -O 18.91166399 24.03501990 16.43526003 -0.64320449 -0.19377993 -0.61325508 -O 21.78920016 22.65042015 18.40163015 -0.93746318 0.84551915 -0.89216779 -O 22.92322997 23.58232016 15.72475997 0.29602643 -0.68000051 -0.88170129 -O 22.97272010 18.30641987 13.87216989 -0.31829244 -0.50354020 1.03019519 -O 19.39120995 17.78641992 13.16687015 -0.48907310 1.09509353 1.07652263 -O 20.28340012 15.16112987 14.03870990 2.01218878 -0.51816313 1.24349508 -O 22.93882986 15.37216011 13.64783997 0.54894558 1.66943426 0.76155451 -O 25.40981998 18.25001996 15.84123013 -0.58080011 1.12375911 0.25742087 -87 -Lattice="36.7531 0.0 0.0 0.0 35.62803 0.0 0.0 0.0 33.56163" Properties=species:S:1:pos:R:3:forces:R:3 energy=-502.75415757 stress="0.0002143348776544574 -1.6716552752234494e-05 4.694981129011866e-05 -1.6716552752234494e-05 7.839218121737806e-05 -7.103070193545544e-05 4.694981129011866e-05 -7.103070193545544e-05 0.0001596877189933341" free_energy=-502.75415757 dataset=MD22 pbc="T T T" -H 16.30171990 13.23763017 14.14667006 -0.24401366 -0.34794088 0.12380677 -H 17.23857001 15.96103002 15.08225990 -0.58490465 -0.50634981 -0.02080232 -H 14.29838008 15.21625990 14.35480989 -0.01111532 0.56722113 -1.49386673 -H 16.77825985 16.15122990 16.90218996 -1.39690083 -0.22344179 1.84171689 -H 17.15985590 14.34232000 18.61237014 -0.23676029 0.40655976 -0.24269867 -H 18.31686811 15.85087991 20.31306010 0.82066886 -0.39591398 1.03537456 -H 18.58801594 18.20843012 19.58140985 -0.97236518 -0.11004266 0.13001807 -H 16.19861018 19.23772996 18.73233988 0.23258957 0.17269066 0.66359941 -H 20.07372987 19.19052995 17.43710999 -0.80309793 1.94169864 -1.56887248 -H 19.79964988 21.32803004 18.81882988 0.92734791 0.36245867 -0.80811926 -H 21.04279996 23.12803009 16.84298993 0.41561293 0.44627636 0.79408493 -H 20.41089987 22.38363014 14.78701992 -0.50389360 0.80665282 0.41657192 -H 20.25962999 20.44162995 13.90197993 0.48610666 -0.25362699 -1.69850054 -H 22.78037002 17.79782990 13.69419015 -0.53096405 -1.15107457 0.78625426 -H 21.45450010 16.13942990 12.49999989 0.18958948 -0.23436706 0.46878039 -H 22.00262003 13.76982993 13.30926007 0.14839033 0.27849719 -0.24133981 -H 21.64225001 13.53744005 15.78304016 -0.73620669 0.03614394 -0.50636280 -H 21.06382016 16.05032989 16.03808002 0.53807130 -0.53604149 1.85637118 -H 23.73570989 16.16133009 17.74488994 -0.77801542 -0.31302270 -0.79678368 -H 22.56814991 14.96514000 18.18603004 -0.23677632 -1.25993725 0.58467629 -H 22.52761014 19.41582985 14.80453003 0.53301354 0.41095880 -0.64111704 -H 21.85721007 19.22932994 16.31069006 -0.65218097 -0.43971604 -0.10995159 -H 18.39001009 17.97213006 17.19396001 -0.34244408 -0.86296462 -0.81919191 -H 16.85902994 18.67042983 16.38208001 -0.40696050 -0.47029212 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13.96973986 0.18514860 -0.03435373 -3.30967785 -H 19.65418001 16.56583008 14.17074012 0.53537866 0.38270248 -0.20164474 -H 24.25309982 14.25274009 13.41267990 -0.09885150 0.28493170 -0.04084479 -H 24.16200983 14.68984008 15.69689014 -0.31368851 -0.67072421 0.21121301 -H 21.41735007 16.40013017 18.96916014 -0.79166277 0.29322463 0.46270087 -C 22.64466986 15.87271989 17.64045991 0.96388126 1.15927909 1.56807879 -C 22.13236987 15.75297016 16.28585009 -2.58021986 0.10560719 -4.57992075 -C 22.30015990 14.31888994 15.41101989 1.62713018 3.19529858 1.96454918 -C 22.35684016 14.66402009 13.85478993 0.55449981 -0.01403031 0.83412105 -C 21.50001992 15.88635010 13.58857002 -0.95048988 2.63015245 0.11734813 -C 22.06691995 17.17812984 14.36297007 1.90472947 -0.06323218 -0.47977153 -C 21.55462988 19.20382989 15.23985994 0.84253342 4.07321179 1.00268197 -C 20.59913014 20.38662990 14.90543005 -0.49776863 -1.16422003 1.88632135 -C 21.06979989 21.73422985 15.35842009 0.02336055 -0.14306653 -0.63470010 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19.26672001 20.24063015 15.50412992 1.59769327 -0.74367877 2.26928854 -O 18.76577783 22.52502996 17.38470015 1.05750981 -0.87096243 0.51310586 -O 22.18978005 21.38523013 17.49158991 -0.17439233 0.62533223 -0.00603282 -O 22.40414986 21.98482993 14.87707987 0.44657000 0.40358387 3.07711458 -O 22.80448006 16.82723008 15.54772010 0.50356412 -0.42222726 -1.12543501 -O 20.13877000 15.72800988 14.06509986 -0.07067672 -1.52904201 -0.37366718 -O 23.73080997 15.08370011 13.39845983 -1.55548456 -1.16666858 0.62912710 -O 23.55108988 13.94193006 15.93660005 2.11344852 -0.79675371 -0.88036498 -O 21.92458990 16.92343004 18.34272997 0.46571835 -0.24168525 -0.07871355 -87 -Lattice="37.01193 0.0 0.0 0.0 36.40042 0.0 0.0 0.0 33.87" Properties=species:S:1:pos:R:3:forces:R:3 energy=-501.79141362 stress="-1.6838530565081632e-05 0.0001131949546919765 1.8276387022411358e-06 0.0001131949546919765 -6.316352934264462e-05 7.346110814001962e-05 1.8276387022411358e-06 7.346110814001962e-05 9.90698453212631e-05" free_energy=-501.79141362 dataset=MD22 pbc="T T T" -H 15.32028008 14.20525007 13.71388984 0.50693796 -1.01306011 -0.57931595 -H 17.52082216 16.21052009 14.33692985 -1.69443842 0.04431760 -0.78075950 -H 14.42151013 16.68601987 14.27404003 -1.73015742 0.24680504 -1.48456797 -H 16.99553293 16.81362009 16.82961993 -0.28335679 -0.50539479 1.00183708 -H 17.66296685 14.97849983 18.39219003 0.31801575 -1.31538052 -0.36345282 -H 18.56099286 16.42883015 20.29796991 0.86265718 -0.71489376 0.35010566 -H 18.76652307 18.70651982 19.61772009 0.64615918 1.32778533 -0.48364283 -H 16.26177994 19.41841994 19.38957990 -0.51901712 0.23511113 -1.06762470 -H 19.70657982 20.54712016 17.32746016 0.70411793 -0.20662876 -0.06381807 -H 19.00063018 22.92172013 18.03557009 0.12237871 -0.66642255 -0.94106883 -H 20.66525987 23.90042004 16.20684005 -0.40339786 -0.33494534 0.34985155 -H 20.10061993 22.77492014 14.16570006 -2.27893483 1.93730740 -1.99252854 -H 19.69602994 20.57381987 13.73204010 0.33020494 -0.00469249 0.86034665 -H 22.42670018 17.73302007 14.88492003 1.20151043 0.42960798 0.50916148 -H 21.85970999 16.44262992 12.80352013 -0.25457845 0.71478391 0.66767372 -H 20.92912014 14.43578012 14.48757006 0.34911168 -0.39427892 0.41687275 -H 23.16010009 14.35893993 15.84788985 0.02469582 0.17835440 0.56983928 -H 21.18267999 15.04320012 17.23281993 0.68570600 1.10226827 -0.64935173 -H 22.82437006 17.44472001 17.69441993 0.70515434 2.12618743 -0.06889156 -H 23.80578986 15.91108004 17.74641004 0.14517922 0.29932929 -0.11370893 -H 21.94949982 20.04601997 14.81110002 0.10838489 -0.36612726 -0.04384310 -H 21.02475009 19.51572009 16.26278008 0.04320017 -0.48708068 -0.00728372 -H 18.51060296 19.06221999 17.33196013 0.16167400 -1.93988558 0.24401683 -H 16.93596482 19.07782012 16.55882996 -0.00698774 0.05017517 0.38496867 -H 13.39001985 14.48739009 14.74425995 0.04378508 0.33727786 -0.37611625 -H 13.71521999 13.88512986 16.32387986 -0.34902409 -0.64369949 0.73824940 -H 12.49999989 15.64804988 17.19541999 0.42671446 0.00741651 -0.91043347 -H 17.26392198 12.49999996 14.36431984 1.02803797 2.11896154 -0.34415523 -H 17.92846416 13.53218010 12.96563990 -0.48375354 0.07319828 0.60026914 -H 18.92530017 14.94659013 14.43496995 0.26168809 0.03999529 -0.12460072 -H 16.45363016 17.29851991 12.49999988 -0.45223852 -1.64689120 0.03020761 -H 15.17006013 18.13972015 15.79253001 0.08449265 0.96015470 0.34016984 -H 15.98246015 16.09273015 20.44162986 0.36899300 0.46341805 -0.31834480 -H 18.96639008 16.42212993 17.48641004 0.39032016 0.36782231 0.65180974 -H 17.04606014 19.04161990 21.37000012 1.03200899 -2.37368503 -1.13467078 -H 17.05855796 22.56171997 16.12431003 1.75424905 0.51564153 0.65950252 -H 21.79919992 21.54721988 16.94441992 -0.28118084 0.84524540 0.16015033 -H 22.19460985 23.19222002 14.34936014 -0.88326637 -2.09474676 0.85863816 -H 19.70730007 17.13922002 13.33401984 -0.50752776 -0.78296256 0.20161800 -H 22.51708998 13.36171984 13.33690014 -0.49696358 -0.18314606 0.31934294 -H 24.51193011 15.73419002 15.15658994 -1.17619037 1.12814862 -0.47400554 -H 21.54911994 16.39343002 19.40686003 0.44878158 -0.10723479 -0.03750435 -C 22.84320987 16.41452006 17.85219012 -1.83387114 -1.96269605 1.89406843 -C 21.82731011 15.88478001 16.77550007 0.87984541 -1.32810300 -0.08561565 -C 22.65858992 15.31715987 15.64454013 -0.02510092 -1.55255908 -2.86060908 -C 21.85519009 15.01567994 14.31856011 -1.05300674 -1.76769802 1.36985567 -C 21.30298986 16.30330003 13.77233998 1.44480154 -0.47966714 -0.40503738 -C 21.44416002 17.34571997 14.86309996 -1.20316383 0.99114917 -1.06697521 -C 20.98238993 19.66741993 15.17736986 -0.66479055 -0.50685836 -0.81795097 -C 19.96822012 20.71711995 14.82291998 -1.03755174 1.18541226 -1.80571214 -C 20.50792993 22.23112007 14.91538000 1.21126428 -2.46646930 3.50736654 -C 20.38384003 22.82291992 16.34689013 -1.48603981 1.38438976 -0.74004595 -C 18.96590004 22.57431998 16.94782013 0.09226936 0.20774917 0.94024149 -C 18.88353998 21.06031986 16.84238994 -1.99469397 0.32977369 0.54137737 -C 17.47337398 19.34001999 17.48978992 0.27050618 -0.21720801 -1.08170798 -C 16.77513985 18.69141984 18.71653998 -0.13362885 2.65533714 -0.82137211 -C 17.80998786 18.23521992 19.63142999 0.77728890 -3.50798583 1.51389656 -C 18.25856986 16.75682014 19.31522001 -0.69557241 0.81727144 -0.25801675 -C 17.17341893 15.82108983 18.81534995 -1.42531075 1.45081833 1.20695053 -C 16.38764011 16.53391999 17.76379009 -1.06816990 0.98327272 -3.20380448 -C 15.07068014 15.43477982 15.90050012 1.45953486 1.27497764 0.26557630 -C 13.62522992 14.79850994 15.76148985 1.06288723 1.12553446 0.80804594 -C 15.33991010 16.63222005 14.75775985 2.96606680 -2.51291258 1.46123769 -C 16.46443987 15.92313987 13.90469987 -0.19151952 1.97554671 0.65229630 -C 16.28338010 14.45527000 14.20067016 1.21350280 0.26655739 -1.63199655 -C 17.59577095 13.60893985 14.04543988 -1.69533026 -2.58738750 -1.93092191 -O 20.59324983 18.41181984 14.44398004 0.63871168 1.20819041 1.71759144 -O 17.73376808 20.72721998 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14.98537991 15.80331489 1.44644257 1.25300056 -0.69114157 -O 13.01904985 13.71656011 13.79495507 -1.83785274 1.97088989 -0.82950711 -O 12.51157997 13.90785988 16.83226500 -1.20273184 0.05886588 2.31253612 -O 15.05650990 15.66310999 20.47485505 1.26939215 0.14452291 -1.18927762 -O 17.49378012 18.28088011 19.50095511 1.48103533 -0.32197033 -0.86176539 -O 14.06169003 18.80798017 20.66108487 1.61064969 0.92616504 -0.19650236 -O 18.20637985 21.14648005 16.39521490 -1.70219805 0.48153475 0.16305002 -O 17.30470110 23.54128005 17.68363484 1.05128394 0.15865403 2.51714866 -O 19.95079016 21.57008015 19.53452511 -0.35786136 1.28531310 -1.21215035 -O 21.37816997 22.83207991 17.27781507 0.36657711 -0.65148995 0.12544506 -O 19.28075005 17.41067996 16.62907500 -0.51161960 0.18435667 0.27645397 -O 19.25564000 17.40438016 13.61715514 1.88781749 -3.21190099 -0.20282326 -O 21.98818998 15.54431012 15.24169484 -0.55026225 -0.85745826 2.19463076 -O 19.51218017 13.89693999 15.93419504 0.02704764 -0.28866594 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16.68223010 19.53239992 16.82222008 -0.29533286 -0.00890020 -0.66449244 -H 20.96935015 19.93759992 17.83333994 -0.81344309 -0.47285411 -0.33316679 -H 20.39567989 22.08789987 18.16681007 -0.46078875 0.26194136 0.67343025 -H 22.24969989 23.30159989 16.94382993 0.22426872 0.11058737 0.65659220 -H 22.35130989 21.99489984 14.90975013 1.13972211 0.10612608 1.55992769 -H 22.73761981 19.88830005 14.64206986 0.48759955 -0.32527315 0.12753133 -H 25.34045020 18.07630016 16.07629014 -0.05548029 -1.43644599 0.06490206 -H 25.12936991 16.63549985 14.06049006 -0.75366785 1.02551713 -0.68059405 -H 25.65960015 14.31742000 14.57002998 0.57349863 0.58848895 -0.30102799 -H 24.78790990 14.14056010 16.59344013 0.61513682 0.53057958 0.23693717 -H 25.43643995 15.02917013 18.54838991 -0.80803656 0.68395611 1.00521825 -H 26.99738005 17.25639984 17.06861000 0.47789737 -0.56126660 0.10160419 -H 27.64037009 16.02083006 18.30776010 0.30709800 0.14275410 -0.30922408 -H 24.35961986 19.58050009 16.68407994 -0.58289831 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14.90950006 14.31720007 0.98718651 0.18553541 1.36482581 -C 15.42161010 13.71757995 14.17705003 -1.45318203 0.78830294 0.24643630 -C 13.95041014 14.29428000 14.09390999 1.49275629 0.63664165 0.05289037 -C 14.23592004 15.71578002 13.51105988 0.15533576 0.99137925 1.84295214 -C 13.54311984 17.04520012 13.86157012 2.29844987 0.01619952 0.11378881 -O 23.37103002 17.91159991 15.81064001 -0.31498107 0.96203373 1.10362131 -O 19.05328324 20.11329986 16.76673007 1.55610285 1.13872714 0.13087433 -O 16.46897992 17.52399997 16.36004995 -0.07600962 0.25696602 -0.31995374 -O 15.87592020 15.26496985 16.08851013 -0.47259284 -0.17432014 -1.23063298 -O 18.26044219 13.79833010 15.03383988 -0.33590490 0.62968072 -0.14302652 -O 13.81537981 17.36479993 15.22327986 -0.96358498 0.28645348 0.21828136 -O 15.65167990 16.09601986 13.79433990 -0.45763773 -2.22678682 0.80972149 -O 13.11412988 13.67094013 13.10850010 0.43935714 1.99386064 0.33156846 -O 15.57332015 12.50000011 14.93728004 -0.34053453 1.99792924 2.10659743 -O 14.83639010 16.31699987 18.42416014 0.79592880 -0.66415956 -0.14196145 -O 18.31895205 16.80479989 19.38044015 1.62648114 0.80755192 -0.66157441 -O 15.51977014 19.13900013 18.94007997 0.36446993 -0.88901213 -0.13318755 -O 21.15828005 19.93819996 15.76807989 -1.71253524 -0.49010966 -0.54164964 -O 19.88868014 22.53149995 16.19304985 1.09299020 1.59064291 -0.36566978 -O 22.77028016 21.68540002 18.33444989 -1.48211769 0.58913078 -0.37505256 -O 24.34460000 21.73700015 15.93479015 -0.93456178 1.75379812 -2.68713008 -O 24.37820982 16.54480008 17.37603007 0.67167293 0.44262543 0.09027385 -O 23.57682994 15.36922017 14.70252000 -1.00642781 2.63961548 0.17882781 -O 27.20253006 15.87839017 14.98188009 -1.34192809 -1.01071692 -0.05309491 -O 26.84919012 13.98020008 16.94512994 0.31273362 -2.93183381 0.41883663 -O 26.52888991 17.67819997 18.93251004 0.38462969 0.07751875 2.95461492 -87 -Lattice="35.61181 0.0 0.0 0.0 36.45034 0.0 0.0 0.0 33.97927" Properties=species:S:1:pos:R:3:forces:R:3 energy=-502.16848729 stress="8.359699440197949e-05 0.00018536696026166357 3.549022577274147e-05 0.00018536696026166357 4.0643209465561565e-06 1.758601369799741e-06 3.549022577274147e-05 1.758601369799741e-06 0.00022009532870597234" free_energy=-502.16848729 dataset=MD22 pbc="T T T" -H 17.25934206 13.28428012 15.63447987 0.41312106 -0.82942971 1.22891164 -H 17.40082387 16.08626004 15.47015000 -0.57924743 -0.25351113 0.02200351 -H 14.94834001 14.75030988 14.35979003 0.36136808 0.58460651 2.13052493 -H 15.97318985 16.31928998 17.89528007 -0.49810897 0.10383023 0.68610425 -H 14.84850016 15.49954990 20.23229984 0.49901490 -1.27615650 -0.07292214 -H 14.33450992 17.49274015 21.47927007 0.28404970 0.32752990 -0.15288661 -H 15.40931993 19.58204010 20.01013012 -1.68737788 -0.41665183 -0.12906858 -H 13.92289010 19.42444013 17.76917008 -0.65455845 1.25206343 -0.39123880 -H 18.23264987 20.57034004 19.00720003 -1.03632711 0.45627474 -0.64503422 -H 17.43035282 23.02384013 18.97383986 -0.01676730 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19.06643984 16.66326989 -0.38914795 -0.19853813 0.23176553 -H 14.41180001 12.50000003 15.91449998 -0.29425946 -0.17478359 -0.75841715 -H 13.55637015 12.87136010 17.37018006 -0.22774524 0.09774797 0.29937735 -H 12.65534007 13.37985984 14.81482988 -0.24436151 0.06629480 -0.58485663 -H 18.17995009 13.39750982 17.97005009 1.06494659 -0.16305365 -0.22794408 -H 19.22663994 14.25965003 16.72388993 1.56628743 -0.45310619 -0.71088002 -H 18.89093987 16.09785015 17.79624001 -1.19763972 -1.63872407 0.63909102 -H 16.84530705 15.08867000 13.32345016 -0.19546138 0.54445749 -0.06350572 -H 14.38279989 17.02664017 16.00460009 1.08723889 -0.82670939 -1.32179285 -H 12.81624990 16.66543990 18.79629002 -0.65573590 0.04153574 -0.01861090 -H 16.54444210 16.60254010 20.85782015 0.70904558 -2.19803827 0.47801811 -H 12.86562995 19.83723987 19.38596016 0.10278555 -0.26975974 0.73107965 -H 17.33578495 22.76673984 16.05601004 -0.16838712 0.32237378 1.55682813 -H 19.95097988 23.79143982 19.40666984 0.52967446 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16.44445000 15.68923998 14.33467990 0.19118990 -1.40244217 0.11187613 -H 13.93338997 13.75588006 14.29119992 1.36742693 2.81593419 1.84009448 -H 16.88733885 16.51804015 16.65814995 -0.33559354 0.38882308 0.76660416 -H 16.33439981 15.54201992 18.94786002 0.10895784 -1.09905893 -0.24478168 -H 17.45449513 17.21086986 20.36890987 0.41086284 -0.40385440 0.34388263 -H 18.13429015 19.29107005 19.19207010 0.07746517 0.20668882 0.22339433 -H 16.01471009 20.07147003 17.68948991 0.48548640 0.44264834 0.02723155 -H 20.06674008 20.25787000 17.89265987 1.17375196 0.08866306 0.03511479 -H 19.91520004 22.22767008 19.35686003 -0.19809087 -0.12063516 1.18224672 -H 21.31741983 23.91356994 18.44669986 0.13843267 2.70031391 0.77070538 -H 20.98940999 23.77356996 15.98902013 -0.08741932 0.07632918 0.33563344 -H 21.50199982 21.97657011 14.77162999 -0.26316427 -0.31995401 -0.70941028 -H 23.00926012 19.09617006 14.00588990 -0.02259632 0.30331291 -0.28188534 -H 21.64364990 17.39927002 13.03333994 0.09674420 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17.56847005 15.31719013 -0.82093298 -0.91359569 -0.47024653 -O 20.24094015 18.84966986 13.34938995 -0.28035545 -0.71067528 -0.76990848 -O 19.45048007 15.97120009 14.02307015 -0.21056814 1.29594078 -1.32293437 -O 22.01790011 14.91773002 14.15950012 0.52321429 0.80618291 2.27902063 -O 24.33333984 16.26502992 17.47069998 0.62989234 -0.12932482 2.14510979 -87 -Lattice="36.63337 0.0 0.0 0.0 34.66894 0.0 0.0 0.0 34.1394" Properties=species:S:1:pos:R:3:forces:R:3 energy=-503.29741079 stress="5.791621148089593e-06 2.5110383885087335e-05 -9.377592835238057e-06 2.5110383885087335e-05 0.00031171809868916047 -4.9307541362421065e-05 -9.377592835238057e-06 -4.9307541362421065e-05 0.00018438575133651085" free_energy=-503.29741079 dataset=MD22 pbc="T T T" -H 15.41920010 15.00995987 13.16880994 -0.03651658 0.26044766 0.25126092 -H 17.55664405 16.17014000 14.97900007 0.63033124 0.92510879 -0.21589674 -H 14.61741982 17.19084005 14.91372998 0.72332891 -0.30705999 -0.14367782 -H 17.39945795 14.14028986 17.05683013 0.28777326 -0.36815354 -1.23499414 -H 16.45108997 13.22676987 19.01286002 0.28315870 0.55011340 -0.13638006 -H 18.22558184 13.64755997 20.71649017 0.31358623 -0.22901763 0.26877342 -H 20.05307010 15.39245986 19.76032000 -1.04591621 0.78227936 0.43772162 -H 17.70229210 17.35164014 19.51614989 -0.75322899 -1.20185528 -0.76019500 -H 20.91403013 19.36323986 17.41865997 0.60803143 -1.23713128 -0.04216011 -H 20.08981008 21.55763988 17.56121996 0.55880482 -0.75013623 -0.39008077 -H 19.61770998 22.16893997 15.01676986 0.10686499 0.41366880 0.39019106 -H 18.70583103 20.34274003 14.21598004 2.10908152 -0.41157948 -0.24033417 -H 19.53889988 18.12943989 14.14600008 -0.63965113 -1.30881628 -1.96531250 -H 23.90321018 17.02483996 14.19582995 0.69140785 0.44956863 0.41483968 -H 24.13336995 14.62808011 14.11305999 -1.36144877 0.32135300 0.58758814 -H 21.17638990 14.38227004 14.88747985 -3.69899009 0.59246638 -0.61319812 -H 21.57013012 13.77240005 17.03637995 0.35134030 -0.39213996 0.16745120 -H 21.59917013 16.21603994 16.54513003 0.50430966 -1.27563881 1.50085498 -H 23.91987983 15.41994990 18.52524015 -0.70702635 -0.38609434 -0.03578035 -H 22.14072014 14.82879004 18.84753008 1.44083671 1.93578291 -0.57164557 -H 22.06194997 19.13474000 13.93205016 -0.16444832 -1.56398186 0.79334122 -H 22.05576003 18.75003992 15.65302005 0.45218810 -0.23043193 0.79917945 -H 20.00672999 17.74094009 19.72921013 0.19742295 0.70211118 0.95294645 -H 20.31907013 17.05884014 18.17897992 -0.40547730 0.54266471 -0.14361037 -H 13.30015014 14.46697008 16.61894009 0.42204585 -0.75192659 0.10725913 -H 13.22597013 16.14493984 16.91521990 0.13388814 0.46787117 0.03455312 -H 12.50000005 14.88209007 14.64529017 1.11003120 1.08949292 0.57961701 -H 16.79890001 12.98901999 13.62387005 0.30831100 -0.02414383 0.14914584 -H 17.53796286 14.22685993 12.50250000 -0.08604936 -0.40689967 0.42079349 -H 19.10375918 13.52657993 14.17744007 0.78543854 -0.96114196 -0.36418101 -H 16.55108002 18.21064009 13.66892006 -0.17093271 1.24196474 0.27839648 -H 16.37468009 17.40573998 17.01378000 0.87190596 -0.08891461 0.85198818 -H 15.67371997 15.71354000 19.31045010 -0.75414100 0.60341132 -1.19084817 -H 19.99315000 13.14514983 19.45126011 3.42701726 -1.03141319 2.36795678 -H 17.95047915 16.07213992 21.63940003 -1.30403387 -0.02949474 -0.02141026 -H 17.67541200 20.35104012 17.05362000 1.48632806 1.19459818 -0.24353163 -H 21.74405987 22.05314016 16.26906996 -0.07025856 0.08584928 0.00058171 -H 20.90516998 21.42404000 13.09854013 0.01242595 -0.31252399 -0.11579578 -H 22.02144005 15.47474000 12.49999997 -0.39701569 0.31637592 -0.10239701 -H 22.02392013 12.50000003 13.84182997 1.33285894 0.15942754 2.02686558 -H 23.61857000 12.68095006 16.36420998 0.29452087 -1.43010815 -0.68927968 -H 23.53786009 17.37323993 19.20881984 -0.73193011 -0.45987766 -0.15422001 -C 22.84058016 15.70244005 18.39709006 0.39857334 -1.20335702 1.40356693 -C 22.56742014 15.69924011 16.94002012 -2.58396748 -0.82101064 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19.73014999 -1.24059944 1.69629890 -0.14134957 -C 16.94602988 14.23208003 19.09501991 0.77292094 0.01542783 0.13528677 -C 17.09447012 14.88673987 17.75126001 -0.25148900 1.10966204 -0.58601911 -C 15.17610985 15.56943994 16.13548010 0.64725678 -3.24613034 -0.56993991 -C 13.66064009 15.40958007 16.22673984 -0.60785944 0.20908024 0.02186480 -C 15.53862013 16.83954003 15.45340015 -0.54938502 -0.01718822 -2.10676555 -C 16.65780988 16.43554009 14.40555989 -1.16733576 -0.15812611 -0.43443776 -C 16.17759988 15.03467986 13.97591008 1.07725082 -0.97455098 0.30683368 -C 17.29666984 13.97527992 13.57395995 -1.16531558 1.80781328 -1.45611421 -O 21.86360994 17.01274016 14.44898998 0.18009816 0.04681279 0.56477289 -O 19.03737292 18.83174005 18.14766009 0.95652464 -0.39312451 0.23036662 -O 18.05147002 15.98664007 17.65659998 -0.57505758 0.08252887 2.02306998 -O 15.76315997 15.39046986 17.49661012 -0.86436638 0.09657573 -1.65340658 -O 13.13170002 15.62523995 14.89620008 -1.05465394 -0.99623900 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14.76122006 -2.17845236 -0.39763412 -3.35248564 -O 23.66895993 13.51570983 16.81163003 0.93707661 0.30838600 1.09846936 -O 22.66197013 16.92514007 19.11702992 0.19873170 0.54148154 0.06915458 -87 -Lattice="36.36788 0.0 0.0 0.0 36.53853 0.0 0.0 0.0 32.42517" Properties=species:S:1:pos:R:3:forces:R:3 energy=-503.32049372 stress="5.596710052804685e-05 -0.0001970633860843315 0.00010140286525893614 -0.0001970633860843315 0.00011759757167466466 -2.975571443315371e-05 0.00010140286525893614 -2.975571443315371e-05 8.458978132656073e-05" free_energy=-503.32049372 dataset=MD22 pbc="T T T" -H 15.02935008 14.98046005 13.17310988 -0.07286273 -0.17205830 -0.17911249 -H 14.83243002 17.24033013 15.12302990 -0.56810774 0.23332454 -0.15935880 -H 13.09926996 14.88574999 14.71899996 -1.47277521 -1.05294719 -0.70470212 -H 16.29050415 16.38031983 16.35867985 0.60298735 0.65244592 -0.99065442 -H 17.67988300 15.65951986 18.10547985 -0.26258408 0.29161725 -0.03029488 -H 17.64600887 17.62033011 19.81534013 0.98531963 0.06411245 1.82350378 -H 16.47515697 19.55483006 19.01279998 0.41903981 1.10045446 0.53280424 -H 14.58888014 19.54232987 17.98074995 -1.19884759 -0.91325108 -0.41213036 -H 17.92169013 20.13142999 17.34819000 0.03968495 0.88159762 -0.05380839 -H 17.67324805 22.06483013 18.66687984 -0.12261166 -0.19445787 -0.48261788 -H 19.15082991 24.03853008 17.75155004 -0.21182645 -1.43101605 -0.71379699 -H 18.78719985 23.46183004 15.32432989 -0.12040529 0.19843911 -0.10245231 -H 19.41349984 21.58222996 14.14714998 0.28022997 -0.76407430 0.77586806 -H 21.93275998 18.27432997 15.82495993 -0.67392488 0.34553692 -0.95514145 -H 22.23622994 17.77442990 13.34474992 0.64370401 0.45303792 -0.93083787 -H 21.90475999 15.36684989 13.39096000 0.51012089 0.49708393 1.84761753 -H 20.16263998 14.98939007 14.61064996 -0.00600232 0.75211852 0.86900398 -H 19.53116993 15.58124008 16.79664986 0.58661923 1.01491174 0.19796840 -H 22.31895996 17.02452992 17.42482008 0.36830947 -1.07454456 -0.43055465 -H 21.63372000 15.58309989 18.34870008 0.02689960 0.02529924 -0.21478102 -H 21.23628999 20.80282986 16.21237002 0.49969903 -0.35134976 -0.04214969 -H 19.81756990 19.74553013 16.58565993 0.17720872 -0.16474593 0.29998448 -H 16.65064399 18.87393017 15.86630007 0.33434502 0.05630642 -0.11035551 -H 15.02452989 19.48143000 15.53110001 -0.19665565 -0.38548683 0.11320982 -H 13.83372984 12.85165989 15.35715000 -0.16330398 -0.08830146 -0.13745856 -H 15.08545008 12.49999992 16.48204011 0.60728372 0.30984015 0.59387359 -H 12.62591000 13.78273982 17.17791992 -0.65313825 0.66920083 -0.15054625 -H 17.36995193 15.23238006 13.57090997 0.40532764 -0.13361418 0.34123793 -H 16.72435187 16.29819985 12.49999999 -0.40352443 1.20183699 -1.68210832 -H 18.06566002 17.39993006 14.03119012 -0.46287720 -0.06383987 0.75268765 -H 13.30064000 16.86123009 12.76899985 -0.34632542 -0.75533738 -0.68728422 -H 13.03243016 16.63474017 17.01338002 -1.18077990 -1.35673934 -1.64322762 -H 15.48141993 15.03616998 19.22983008 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21.47798001 17.29162986 13.92174998 -2.44735603 1.07706462 0.12235821 -C 21.08020996 18.21292989 15.05790005 -0.27008107 -0.57189710 2.12727682 -C 20.35179987 20.29783011 15.81814999 -1.63533080 1.92701267 -1.48606602 -C 19.34575011 21.39483005 15.25760992 0.89837932 1.22951018 0.91695352 -C 19.53205985 22.85192999 15.84236997 -0.30346268 -0.85407889 1.65387476 -C 19.16002008 22.94032985 17.37683991 -0.70544511 0.14164046 -0.05789655 -C 17.68910699 22.30812997 17.57012992 0.87018429 2.25496820 2.22733141 -C 17.49153193 21.02403010 16.80350000 -0.84101478 -1.00533452 0.03854839 -C 15.79939012 19.38673017 16.30244001 -0.45013932 0.16517638 1.02314442 -C 15.23563997 18.72123017 17.61080016 -0.25207454 0.29524670 -1.57069721 -C 16.05715511 18.59162983 18.83369015 0.64650714 -0.57682736 1.03820146 -C 17.23131502 17.59153008 18.85752006 -0.15681737 1.32759732 -1.65039890 -C 16.81301385 16.24419005 18.51350003 -1.38807471 -1.67876927 -2.57303076 -C 15.76638990 16.33901996 17.28094993 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13.58651991 17.37132989 13.52366001 0.93736966 -0.64220042 1.72476294 -O 12.50000003 16.01317995 16.33669007 1.76543099 1.18416835 0.88442890 -O 16.26202483 15.51883008 19.55577016 -0.54919676 0.16484239 1.44418061 -O 18.24684989 17.99452997 17.91569014 0.59928094 0.52870632 -0.60053336 -O 15.14276986 18.27142991 19.92517001 0.91326710 1.15831502 -0.42126825 -O 18.01491991 21.03112991 15.49506009 -1.31265899 -0.31554447 -1.06287651 -O 16.70956614 23.44742984 17.48328007 0.16519610 -2.12887701 -1.44290654 -O 20.17787994 22.22112990 18.11880011 0.17467283 -0.01829653 -0.95874462 -O 20.76804007 23.41453018 15.56360009 1.62728465 0.49914820 -0.48208922 -O 19.96646000 17.50773005 15.84340012 1.25060297 -1.47081333 0.33268348 -O 20.23917982 16.99032985 13.16204997 1.31198233 -2.13237208 1.69488499 -O 23.30325008 16.03649993 14.86393009 0.54022992 0.21579884 1.54444447 -O 21.43425018 14.03307991 15.77888992 1.19250424 -0.45643066 0.76510544 -O 20.89483996 17.49872988 18.63477989 -2.38427512 0.47765154 -0.57367204 -87 -Lattice="35.97173 0.0 0.0 0.0 36.31614 0.0 0.0 0.0 33.97573" Properties=species:S:1:pos:R:3:forces:R:3 energy=-501.80148049 stress="-9.085184374199553e-06 -0.00011296400012979144 3.5110230214139446e-05 -0.00011296400012979144 -0.00023224492554023418 -1.7219150274596243e-05 3.5110230214139446e-05 -1.7219150274596243e-05 6.285229649008245e-05" free_energy=-501.80148049 dataset=MD22 pbc="T T T" -H 17.30690004 12.51504991 16.27649985 0.47160788 0.68860201 -0.29742948 -H 17.47406210 15.56258017 15.54003004 -0.00279525 0.04732312 0.02593164 -H 14.99923010 13.99021006 14.46982988 1.26328723 1.40483364 0.67181597 -H 16.13360184 16.14034998 18.22547989 -0.42166968 0.00362241 0.45033254 -H 15.19585014 15.21446999 19.98902991 -0.17760562 0.83524433 0.17296797 -H 14.43702002 17.29784015 21.47573005 -0.36809859 0.12092582 -0.96595867 -H 14.83682997 19.47893994 20.42562008 -0.28612693 -0.24594078 -0.66863750 -H 14.58220012 19.61924009 17.86306995 1.30926028 -1.19607467 0.11202360 -H 18.81550007 20.40334005 18.69908016 0.19642464 -0.36214029 -0.14672950 -H 17.42303405 22.41533991 18.49656001 -0.25383990 0.47285694 0.23387250 -H 19.55011007 23.81613986 17.84783999 0.00860839 -0.67286261 -0.04241344 -H 20.30439012 22.58284012 15.84180009 0.59116382 -0.42504646 1.39030211 -H 20.63434010 20.33733982 15.60787006 -0.87041521 -0.08402388 0.62434188 -H 21.85171984 17.78804013 16.07021009 -0.34081791 0.83088589 -0.79792598 -H 20.15891001 18.92964017 14.68547995 -0.63323662 -1.02026412 0.33224132 -H 19.36628014 17.05223991 13.25048000 -1.15246416 -0.02070595 -1.87557115 -H 19.43643005 15.23820985 14.52120016 -0.02147695 -0.53258229 -0.28907101 -H 21.21236011 14.21401009 15.86010995 -0.47992049 0.88712687 -0.39635989 -H 23.32037004 16.23035990 14.94182989 0.02628163 0.58571565 0.35020051 -H 23.08538004 14.58941983 14.39918992 -0.18496150 0.17669275 -0.26164886 -H 22.10587990 19.54073985 17.17873012 -1.50237423 -0.45113687 0.67238600 -H 20.96107995 19.74914002 18.65260000 0.06838606 -0.26659143 -1.10754240 -H 16.86035993 19.12083992 19.64244994 0.33105440 -0.17033735 0.26896884 -H 17.22866188 18.23663997 18.05097001 -0.06203491 0.06815468 0.93102455 -H 14.18015992 12.50000014 15.99639000 -0.45003774 0.13864232 -0.15112525 -H 13.63749005 13.12153998 17.62312010 -0.43577894 0.35736125 -1.66437097 -H 12.57824994 14.59323012 15.20874017 0.64154032 -0.80957474 0.90195682 -H 18.44688984 13.55692002 18.22357011 0.74402604 -0.70649074 0.87553704 -H 19.32155001 13.89110985 16.54445013 -0.28479325 -0.24999092 1.53328239 -H 19.50113995 15.81941009 17.60450004 -2.65467511 -0.68040828 -0.56010338 -H 17.17741584 14.60521990 13.33199015 0.49332824 -0.60947919 0.85261933 -H 15.05168012 16.69933999 15.47475994 0.37451438 -1.15967609 -1.21699406 -H 12.85649990 16.63293993 19.92735988 -1.10810283 0.03224190 0.31457936 -H 16.69224497 16.56233990 21.26493001 -1.11357369 1.08475276 -0.73153679 -H 12.75129015 19.10344014 19.05897997 -0.69809893 1.25030309 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17.54394985 0.54966312 1.67174312 0.20629765 -C 20.20522002 20.49534009 16.63579999 1.38673165 1.29125870 -0.45335695 -C 20.49945007 22.06913997 16.84999998 -0.34170591 -0.49718965 0.83560978 -C 19.53968006 22.69164001 17.94745989 -0.10702596 0.81921349 -1.95711401 -C 18.11078007 22.12083999 17.70143993 1.98627791 0.64491846 0.19944153 -C 18.24258013 20.63524003 17.77272984 0.55388653 0.87906026 3.66692047 -C 16.64955408 19.03883990 18.58272993 0.53307065 -1.26031229 -2.28161364 -C 15.17145987 18.72403997 18.32628996 -2.09414008 1.44310601 2.15466725 -C 14.52696014 18.63033997 19.74721003 0.46634655 0.34558048 0.62459296 -C 14.92503013 17.35074005 20.46345001 2.34361187 -0.00085668 2.81675572 -C 14.56978988 16.11745992 19.69935997 2.42851638 -1.62392565 1.20779315 -C 15.01745985 16.26673015 18.25973014 1.47084885 0.77985105 -0.93061527 -C 14.97899996 14.38549999 16.58960999 0.00885070 0.60436121 0.11282841 -C 13.78960010 13.40502013 16.50892001 -0.42858586 -0.12736709 0.81195276 -C 15.53344015 14.79179007 15.16008013 -1.29041256 -1.52951286 0.41529934 -C 17.02116939 14.59122003 15.29114015 0.37718127 -1.36601260 -0.31932773 -C 17.28316013 13.61548996 16.47617997 -0.89997597 1.63152018 0.37867171 -C 18.50587988 14.13167995 17.32179003 -0.28599973 -0.98992489 -2.91827917 -O 20.31928997 18.27884005 17.36710991 0.85101277 -1.87210233 -0.47653852 -O 16.97452988 20.24553989 17.92476988 -3.28092725 -0.29127237 -0.54642929 -O 14.73756994 17.56174010 17.66451001 0.34977801 0.49594769 -1.27510982 -O 14.42225003 15.42662017 17.39205999 -1.68602288 -0.88252788 -0.97636265 -O 12.49999991 13.89481010 15.91761999 1.35293001 -0.25775671 0.38160978 -O 18.48268999 15.50340992 17.55105995 1.91548275 1.10823000 0.86526657 -O 16.07930683 13.82710011 17.28985997 -0.36002991 -0.46646701 0.23040032 -O 17.57656715 14.06368996 14.07363991 -0.10802316 0.54234873 -1.14623089 -O 15.26078990 16.07377996 14.68873007 -1.14656661 1.68576300 0.98382482 -O 13.32971988 15.83161994 20.22161009 -2.30163097 -0.79738029 -1.51641191 -O 16.33956302 17.41164004 20.85587003 0.99215819 -0.29140890 -0.08208956 -O 13.11272006 18.49074001 19.66925000 0.18095535 -0.92303507 1.37514918 -O 18.79874013 20.15883982 16.65333996 2.01184216 -1.03902128 -2.45459655 -O 17.64032308 22.36283985 16.40004002 0.78470574 2.18051648 -0.00212031 -O 20.04249003 22.32984010 19.23191984 -0.47389154 0.10288390 0.27586302 -O 21.88279007 22.21144004 17.31936993 -0.80039466 0.28724532 -4.09692392 -O 20.79716002 16.24655000 16.54043997 0.58074646 -4.41749910 -0.05218028 -O 18.48756991 17.69953987 15.22254009 0.69761667 0.47217327 0.85981671 -O 21.44127017 17.56454007 13.21205005 0.22215260 0.01443122 -0.63170453 -O 20.96544009 15.00887016 12.98773990 -1.16252284 -1.51679511 0.02972181 -O 23.47173009 14.57860017 16.32841001 0.93909623 -0.51823137 -2.10525907 -87 -Lattice="36.08549 0.0 0.0 0.0 37.34692 0.0 0.0 0.0 33.447623" Properties=species:S:1:pos:R:3:forces:R:3 energy=-503.0275356 stress="-0.0001639631901936189 -0.0001165783020268623 0.0001897465710417137 -0.0001165783020268623 -1.127983005455175e-05 -0.00011536498386033622 0.0001897465710417137 -0.00011536498386033622 -0.00020401844325801312" free_energy=-503.0275356 dataset=MD22 pbc="T T T" -H 15.79243003 14.71356010 13.87321308 -0.32963888 -0.61698292 0.82407828 -H 13.46987984 16.45463990 14.94405311 0.61812956 -0.06921336 0.47566263 -H 14.19194003 13.72696016 16.01599290 -0.16104655 0.29662606 0.64637466 -H 16.87562189 17.72342009 17.44126301 -1.08037099 -0.50610764 -0.00951312 -H 17.20154496 16.62777013 19.34747315 -0.30061174 0.01362354 0.25315908 -H 17.19461799 18.62841999 20.94762316 0.02704504 0.32771404 2.06271474 -H 16.68876293 20.81702009 19.73988301 0.34451178 0.00793009 -0.64984889 -H 14.75332994 20.63402018 18.12384304 -1.07763823 0.65967328 0.08843470 -H 18.76903008 21.26301999 18.33469284 0.01406684 -0.41259272 -0.78988305 -H 18.38474992 23.27222005 19.64013316 -0.46750607 -0.11795554 -0.98709017 -H 19.98268001 24.84692007 18.76372316 0.51130975 0.30635174 0.09967150 -H 19.99586998 24.48662014 16.45457285 -0.17989711 0.15730836 -0.68645098 -H 20.33585015 22.49851997 15.35098291 1.25977962 -0.16847921 -1.21903294 -H 21.99077005 18.56192006 16.53353299 -0.15745995 0.60510326 0.54458338 -H 22.56010995 18.52452011 14.06159310 -0.52530300 0.63786728 0.93493653 -H 21.80191989 16.03093983 13.77232301 0.09415958 0.73573396 -0.88336294 -H 19.56825007 16.45240991 14.58260305 -0.06351629 -0.49271347 0.14451534 -H 19.03428008 16.70313995 16.74490290 1.10011954 -0.32554028 0.49757348 -H 21.61374993 17.31179989 18.00120298 1.28170239 0.51032548 0.28216692 -H 21.25155013 15.57840011 17.87601288 -0.46669937 0.82855706 -0.31142791 -H 22.07399005 21.25541989 17.06519299 -0.27830712 0.11702074 0.31073065 -H 20.39679998 20.65901983 17.70739304 1.14692581 -0.16753481 -0.62572586 -H 17.33373513 19.75262017 16.86646294 1.19019573 0.39677234 0.35878851 -H 16.06839706 20.60331989 16.09100288 -0.07991665 0.39913276 0.09092360 -H 16.73990617 13.66638010 16.68788307 1.01511451 -1.58928046 -1.63806231 -H 17.22007413 14.69161990 18.06911303 -0.18689871 -0.10931897 -0.50794068 -H 15.70598002 12.49999993 18.33181300 0.22792046 0.11468252 -0.22153749 -H 16.68822886 16.39427009 13.09698305 0.24251264 1.12031932 0.31602595 -H 15.05195000 16.49359012 12.49999984 0.62090418 0.59378348 2.02736640 -H 15.99701996 17.92732008 14.87012316 -0.44141834 0.28367403 -0.28451582 -H 12.50000002 14.19889004 14.37299315 -1.16436183 -0.82626694 1.12286397 -H 12.91010007 14.53149013 17.81616304 0.09997238 1.02200472 -1.19555522 -H 14.77411987 16.37281018 19.83448292 0.03558015 0.06541023 -0.07113076 -H 18.96804011 18.30802001 19.30398288 -0.96919761 0.40364170 0.10745960 -H 14.74307986 19.10981992 20.65800286 0.49788993 1.44479050 -0.47061905 -H 17.47077014 24.12082013 17.04966293 0.11846958 0.16102487 0.64812140 -H 20.81327994 23.30602013 20.11218315 0.11827316 -0.06180446 0.50595835 -H 22.30693993 23.82841989 17.73089300 0.71305924 -0.36088846 1.81350699 -H 20.17423009 19.46511984 14.02139307 -2.00813220 3.14304807 1.64071648 -H 23.58548998 16.65456991 14.88149301 -0.97287441 -0.35407163 1.30111879 -H 19.70884996 14.39450984 15.68779312 0.80100079 0.13366625 0.00357521 -H 20.06309003 16.03061006 19.62344313 -0.04209810 0.56196220 -0.41268159 -C 20.81423007 16.61778992 17.87707317 1.31338144 -0.82835086 0.10299103 -C 20.15084994 16.98348013 16.59272291 -5.32128398 -3.40673192 -0.16394288 -C 20.36577007 16.17740997 15.29599301 3.23783965 1.00998960 0.42615654 -C 21.70428013 16.70062987 14.63438298 -3.16417174 0.22489638 0.25208140 -C 21.54418000 18.28442012 14.50590296 0.42547425 -0.52329463 -2.37697623 -C 21.16236989 18.86341988 15.87046296 0.57154862 0.56633251 -0.93088503 -C 21.01533992 21.04521985 16.83568310 -1.70333790 1.88204473 1.13246941 -C 20.20151000 22.34701995 16.39898290 2.05837073 0.30350655 -0.63878027 -C 20.53438999 23.71012016 16.99063289 -0.11649894 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15.56489994 14.46140291 0.70753880 0.44694619 -0.41576312 -C 15.68053001 16.67898994 13.49844317 -0.56637732 -1.24062989 -2.57289493 -O 20.92843993 20.24732008 15.70274287 0.49172816 -1.75449347 -0.92012071 -O 16.91256694 21.80032005 17.60060314 0.96994791 0.11062251 -0.78193792 -O 15.02752987 18.66071985 17.80297297 -0.34584949 0.11351257 -0.50719042 -O 15.11488995 16.41526018 17.75781299 0.32756266 -0.92686231 -0.92066161 -O 15.61412007 13.46245994 18.41584313 -0.68435963 -0.38753221 0.62972460 -O 15.45688008 17.94001990 14.04346315 0.69935869 0.37952649 0.16703554 -O 16.22263691 15.85191999 15.70220302 -1.45465190 -1.25758206 -0.50907476 -O 13.15677001 14.73862996 13.97517314 1.59763896 0.38637389 -1.50700157 -O 12.98149016 15.11479001 16.99229289 -3.02103290 -0.64857512 3.60196978 -O 15.33297983 16.97724991 20.36435314 1.10884305 0.72626446 -0.62988060 -O 18.26242985 19.02661994 19.26546292 2.37133531 -0.34641142 -0.88396413 -O 15.12332998 20.03012011 20.44196299 -2.92760761 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-6.279830119463444e-05 8.058539759214043e-05" free_energy=-502.36223547 dataset=MD22 pbc="T T T" -H 16.13179019 12.97738010 14.53370986 0.43897466 0.81206725 1.08509116 -H 17.63880016 15.60441989 14.43602984 0.35888225 0.22240305 0.44259162 -H 14.66233997 15.64720997 13.99065003 0.46021945 -0.58010570 0.80012169 -H 17.33677006 15.39037983 17.28257011 0.60831151 0.18684966 0.23491304 -H 17.10005010 15.32914989 19.44353003 0.39537529 0.73662929 -0.32881924 -H 17.49781020 17.39541010 20.76964996 0.78329251 0.27671940 -1.03150379 -H 18.38226793 19.50601008 19.47553011 0.22498578 -0.27854431 -0.32553864 -H 16.65880997 19.16260996 17.17928016 -1.38117494 0.78389445 -0.82417237 -H 20.92842001 20.22831015 17.88683013 0.42680946 0.76039491 -0.68716827 -H 20.37673017 22.24860994 19.05474988 -0.47192902 0.12494325 -0.69064243 -H 21.88885004 24.09210983 17.99061015 -0.39513521 0.86434789 -0.05570447 -H 21.59299998 23.32701016 15.54016003 -3.71793529 2.82182388 -2.12670498 -H 22.16678009 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15.07833988 15.13178006 -1.10126108 0.16777943 -0.25037608 -H 23.64659999 15.10373993 13.78257998 1.65855055 -0.66526346 0.25524589 -H 27.89769012 18.10161002 15.05880009 0.36713732 -0.00585555 -0.25623705 -C 26.30426989 17.04110993 14.95969014 0.69506000 -4.50638614 -0.67620995 -C 24.93043010 17.11831013 15.42813014 -2.00059778 1.84824896 0.61348024 -C 24.16534996 15.85439999 15.41569993 1.24971233 -2.35836384 3.06141102 -C 22.66361997 16.04435000 15.61906998 -0.46254978 0.64173423 -0.21669683 -C 22.10270006 17.12910992 14.62543995 2.00306910 -2.47816170 -1.82367211 -C 22.98214000 18.36460995 14.52659016 -1.67340328 2.10938606 2.07184783 -C 23.13579988 20.39701002 16.21246014 0.18975637 0.62746472 -0.85176842 -C 22.04534019 21.39111007 15.63823995 0.66409867 0.25841140 -0.05012070 -C 22.15635991 22.84431010 16.19156015 4.07437373 -2.79072032 3.17525501 -C 21.88000982 23.03831012 17.78621007 -0.76936353 -0.93925542 -2.55076632 -C 20.44988998 22.42801008 17.93484988 0.92775038 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19.04950996 15.99626996 0.64759215 -0.31835510 -0.73654766 -O 19.01917307 20.55800982 17.38697992 0.67000769 1.11372462 0.00132413 -O 17.69494002 17.31540987 17.08508014 0.04377433 1.70136098 -1.00812222 -O 15.60640005 16.24215011 17.09312008 -2.57450086 1.34269937 0.92362159 -O 13.13937008 14.04910995 15.58610009 -0.79324343 0.18181853 -1.11481264 -O 18.85756211 14.30226990 15.73482008 1.72491350 -0.08089061 1.01093986 -O 15.91531997 14.05855986 16.32694001 -0.60858893 0.36318764 1.32881010 -O 16.80107003 14.60452987 12.88030008 -1.56479601 -1.70970286 1.49708506 -O 15.68143997 17.20061018 14.62246996 -1.82590802 -0.65639509 -0.76229077 -O 15.72631009 16.73470992 19.72780987 -1.23163819 1.74254263 2.08479904 -O 19.27664896 17.15460987 19.72675988 -2.14020909 -0.32121041 4.17338972 -O 16.43485002 19.47741005 19.77301002 3.56913019 1.73179054 -0.34413732 -O 20.66576998 21.05711010 15.90302012 0.48094108 -0.79404335 -0.06825241 -O 19.41586909 23.30400983 17.60737006 -0.32624949 0.53276828 -1.16681171 -O 22.90451988 22.49691010 18.65399998 -0.95064203 -0.80300266 -0.21676347 -O 23.39856989 23.38971001 15.85328998 0.95954847 1.13535177 -0.91770718 -O 24.26825015 18.07480995 14.39925989 1.80870213 -0.11767554 0.17985974 -O 20.74937018 17.25110985 14.85924008 -0.70711818 0.05815412 -0.66736213 -O 21.95821005 14.78137991 15.35026984 1.47649473 0.87987409 0.47718067 -O 24.52589005 15.09420000 14.29200985 -2.36906585 -0.10554424 -1.98625733 -O 27.04080017 18.00980993 15.48251005 1.58028942 4.17283088 1.22308525 -87 -Lattice="36.41986 0.0 0.0 0.0 36.29979 0.0 0.0 0.0 32.57201" Properties=species:S:1:pos:R:3:forces:R:3 energy=-502.46606554 stress="4.910592189312766e-05 -0.0001268834330502796 0.00014993916206319918 -0.0001268834330502796 6.574319499644518e-05 -0.00021936811799469743 0.00014993916206319918 -0.00021936811799469743 0.0001504292640842909" free_energy=-502.46606554 dataset=MD22 pbc="T T T" -H 14.88797988 14.86421987 13.27662000 0.28119630 0.64694043 0.43428519 -H 14.58529988 17.32839010 15.16643987 0.16608253 -0.68981478 0.15114854 -H 12.93000996 14.70125015 14.85604002 0.01546059 0.94598006 0.62138212 -H 16.13038513 16.30707010 16.37489988 0.30566632 0.51321908 1.32880966 -H 17.58627304 15.56837009 18.17496009 0.17506129 0.01147223 -0.23185554 -H 17.63531712 17.64759012 20.02514993 -0.57713045 -0.81860935 -1.47910696 -H 16.40058990 19.49899013 19.19379009 -0.46581133 -0.78031686 -0.15242121 -H 14.39798999 19.39319003 17.81184016 -0.64707253 -0.90597213 1.05257901 -H 17.91301017 20.21439002 17.55871004 0.13028051 -1.00785673 -0.10842135 -H 17.41874897 21.78238994 18.70135016 0.67308542 0.63684516 0.34580184 -H 19.18329009 23.79978997 17.85932005 -0.97991536 2.20414060 0.27141604 -H 18.71785994 23.37569009 15.48124998 0.27908066 -0.31535291 0.04615789 -H 19.28695012 21.59309016 14.36411993 0.73243237 -0.93103573 -1.09760658 -H 21.84457995 18.17528997 15.93314004 0.27637303 0.30017989 -0.05850960 -H 22.16388998 17.73388997 13.36268013 -1.14307571 -0.65342989 1.13677209 -H 21.81382010 15.27895985 13.51315989 0.53956735 0.23422384 0.88225188 -H 20.10140016 14.88051013 14.79109990 -0.89471479 0.42693978 -0.23941049 -H 19.44916017 15.56294001 16.98260987 -0.39529459 -0.02169381 0.12843781 -H 22.34787000 16.72438990 17.45757004 -0.52536045 0.39101969 -0.07591930 -H 21.59741985 15.55703004 18.44940989 -0.41436746 -0.19965681 0.01481351 -H 21.21089004 20.57259017 16.46966000 -0.12207255 0.09961364 -0.88217982 -H 19.77084004 19.63428997 16.74056010 0.13179751 0.34467966 -0.56211585 -H 16.67726429 18.68319010 16.17382993 -1.00538398 1.31279562 -0.72572733 -H 14.93376001 19.38978983 15.61698015 1.24738737 -0.60729515 0.83071432 -H 13.66833012 12.82053008 15.45164007 0.54120131 -0.18106450 0.58058471 -H 15.09096997 12.50000003 16.51870009 -0.57911851 0.26046785 0.53292005 -H 12.54812989 13.67621995 17.30353993 0.51007122 -0.51363374 0.26009010 -H 17.36193399 15.08647986 13.78126010 -0.47105079 0.67042631 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18.26857986 -2.51563426 1.51095051 -0.85384433 -C 21.33863015 16.45172984 17.85833996 0.43576529 -1.23596873 -0.94547153 -C 20.36546017 15.99602010 16.59679995 0.93084572 3.77484201 0.70110717 -C 20.90202996 15.15726989 15.46186996 0.38796003 0.88195745 -0.96299990 -C 21.91254013 15.86810000 14.47730995 -0.17619065 -1.10110775 -0.67783091 -C 21.38556989 17.22729010 14.07910996 -0.08597044 0.70114980 -3.92752203 -C 21.03724999 18.09488993 15.19474006 -2.39388359 0.71939521 1.63102180 -C 20.28820018 20.22199010 15.93940005 -1.22349474 0.20896024 -0.31119032 -C 19.25961993 21.29129008 15.39534000 2.53548560 2.09999315 2.24914150 -C 19.50020005 22.75259003 15.99339011 -4.60557797 -0.52987799 0.32925105 -C 19.04650984 22.84079018 17.46925004 0.71257410 -2.98263190 0.50608086 -C 17.61538416 22.18738996 17.68352989 0.15827556 2.05204753 1.20920986 -C 17.39597199 20.92059009 16.91533011 0.64381276 0.87768517 -0.59576495 -C 15.74961003 19.29889007 16.42175993 0.57159471 -1.30480829 -0.02863591 -C 15.16368004 18.59918984 17.69340996 -1.15253557 1.28203316 -1.03071234 -C 15.96043586 18.48019006 18.95637010 1.17005501 1.64974938 1.25006848 -C 17.17711485 17.49818999 18.96728010 1.16717238 2.67885378 0.97735771 -C 16.75349907 16.15956009 18.58719015 -1.82224757 -1.58461037 -1.40776954 -C 15.68537997 16.25158986 17.41889013 -0.40160579 -0.01815399 -2.04755994 -C 14.54241004 14.56778018 16.15755011 1.19393638 0.21662049 0.14809052 -C 14.16887994 13.12343985 16.43260999 -0.03173372 -0.01235822 -2.73709210 -C 13.40274994 15.45737006 15.58866009 2.75556466 -2.22172155 -4.92732745 -C 14.19888007 16.45453001 14.61311992 0.01289123 0.74550353 -0.34591123 -C 15.34733010 15.51383982 14.09891016 -2.16007618 -1.35538347 -0.88763229 -C 16.66597450 15.96465998 13.60860011 1.74797602 1.35112452 0.09289218 -O 20.50641996 19.36839002 14.78494998 1.30181398 -1.53890533 0.81619381 -O 16.02680486 20.66718997 16.79375997 0.68227230 -0.25435373 -0.16492261 -O 14.57298997 17.31659012 17.41732015 1.57398745 -0.43005734 0.87770795 -O 15.00212008 15.05649006 17.44393996 -0.03045239 -0.46040524 0.08892552 -O 13.27248994 13.01877013 17.46748984 -1.19492034 -0.08224340 1.26793003 -O 17.10874494 17.05908994 14.52643994 -0.56562320 -0.99311449 -1.16672520 -O 15.62297017 14.57039993 15.18718010 -0.98461553 0.35945979 0.72506265 -O 13.43686006 17.23099014 13.62021985 0.26465210 -1.09544784 0.08196007 -O 12.49999995 15.91511985 16.40551985 -4.14923505 -1.12887841 0.21095634 -O 16.20904693 15.43647989 19.64973992 -0.83666669 -0.28103160 1.64804961 -O 18.20367015 17.95518982 18.02610014 -0.30510652 0.43747227 0.53311446 -O 15.08851018 18.16039000 20.07200998 0.29522565 -1.07690397 -0.79535315 -O 17.97904011 20.94189008 15.61685996 -3.25082932 -1.32649445 -0.60256236 -O 16.70247740 23.30508990 17.54081986 1.32026384 -0.12733473 0.34900428 -O 20.10838986 22.15859007 18.20024998 0.84163258 -1.05136064 -0.44010243 -O 20.68058010 23.29069014 15.68305996 3.60385636 -0.50235699 0.53200243 -O 19.88923008 17.40398985 15.92605009 1.21922606 -1.67596500 0.60944523 -O 20.13745000 16.89029011 13.24942986 0.41995467 0.91722390 -0.16772044 -O 23.27922998 15.94071011 14.97032999 -0.72482097 -0.05187731 0.28901694 -O 21.34908994 13.92437983 15.89104006 1.52546767 -0.91687708 0.86628247 -O 20.80986004 17.43888992 18.75951986 2.29749767 -1.79286903 0.01059712 -87 -Lattice="38.74755 0.0 0.0 0.0 35.76332 0.0 0.0 0.0 32.83288" Properties=species:S:1:pos:R:3:forces:R:3 energy=-502.77068871 stress="2.953482118367958e-07 0.00017308888196204542 -6.468702554669059e-05 0.00017308888196204542 -9.59447341849516e-05 0.00011663216000910954 -6.468702554669059e-05 0.00011663216000910954 -1.8151238522928272e-05" free_energy=-502.77068871 dataset=MD22 pbc="T T T" -H 14.76508987 15.81492992 12.50000012 -0.44322299 -0.22504939 1.13146835 -H 13.70514018 13.91760998 14.61191011 -1.06581319 -0.07280926 1.73071889 -H 16.18616014 13.44006988 13.19534995 0.49314574 0.20686262 -0.48341692 -H 18.11142593 15.76352015 16.68078999 -1.21367645 -0.31958927 1.06118026 -H 17.24945995 14.38707007 18.60615998 0.16818004 -0.46863878 0.63586532 -H 17.66708491 16.22021989 20.33287988 -0.53624708 -0.61548352 3.39248197 -H 18.20664300 18.45461986 19.26747000 0.37211213 0.44414884 0.40277117 -H 16.22717016 18.86881990 17.62998002 0.77376219 -0.44935190 -0.54556569 -H 20.48288991 19.56342011 17.79520984 0.05414909 -0.10171142 0.16243431 -H 19.63517992 21.92371983 18.59887995 0.05131049 -0.63761524 -0.71228129 -H 21.62083997 23.26332010 17.51311007 -0.39925883 -0.99330667 0.33252361 -H 21.68569988 22.27212002 15.51146011 -1.00403643 1.06424642 -1.60147277 -H 22.27033996 20.15091990 14.72353993 -0.89651159 -0.12618029 1.51052023 -H 23.82443019 16.88961984 15.52631009 1.58460081 0.46912732 -1.60585157 -H 21.84829002 15.63241003 14.69062990 0.62553624 0.09435388 0.94403978 -H 22.45915019 13.42617011 15.77220012 -0.23641299 0.39842113 0.88997174 -H 22.52136015 14.34625984 18.03319996 1.36386997 -0.47738405 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21.03747011 17.74332984 13.42911986 -0.88455774 1.13791972 0.74474204 -C 22.06357993 18.85612990 13.79407001 -2.59240434 1.72256704 -0.42038342 -C 21.81988015 20.69672987 15.57809991 3.96419874 -0.39927444 0.68994153 -C 21.17713994 21.95282997 15.10348011 -1.80162338 -0.06809884 -0.75692114 -C 21.63688013 23.29012992 15.71386011 -0.51316604 1.33648608 -0.30659695 -C 21.16509010 23.51893006 17.14970003 0.62190720 -1.21531166 1.41761497 -C 19.69291018 23.17002984 17.48511016 -1.97453822 -0.78090957 -1.98086360 -C 19.45449014 21.76352990 16.78794996 -0.47689779 0.61070329 1.57930149 -C 18.09520699 19.88423001 16.39022012 -1.32705323 0.80501455 2.30454301 -C 17.14143998 19.04072985 17.38045011 2.56943727 1.51871405 -0.62952801 -C 17.75055096 19.10182996 18.85064997 0.45351084 -0.46221044 -0.36714779 -C 17.56030397 17.68792993 19.44543008 -0.16257526 0.04750336 -0.61284592 -C 16.21324016 17.14788017 18.96830992 -1.53291973 -0.78822854 0.73635766 -C 16.36214018 16.76395009 17.46539009 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19.47610990 16.23338995 0.62260067 0.56904453 -0.68007259 -C 23.15158988 20.60810988 15.56729009 -0.26212996 -1.19585051 -1.37921351 -C 23.24352996 22.01281008 16.11913997 -1.99240176 0.71287220 1.10100094 -C 22.50055001 22.18181004 17.54668009 -0.77338541 -2.15014651 -2.51537575 -C 20.99431015 21.67060984 17.42237012 0.85558470 -0.97074425 0.30666785 -C 21.02816003 20.27540984 16.67051010 -0.52575379 -0.13517622 2.08399470 -C 19.15146034 18.61620999 16.39715001 0.57156301 -0.19924402 -0.11060039 -C 17.63835020 18.70661017 16.66879016 -1.21241653 0.63628218 0.92544658 -C 17.21215999 18.83761003 18.18392012 0.88662097 -0.35591427 -0.47048541 -C 17.29352000 17.45861011 18.84226004 0.84897286 0.13825072 -0.52573056 -C 16.47751995 16.39500988 18.10569006 -2.07956286 0.86102015 0.11734133 -C 17.03680003 16.27141006 16.66520008 0.84736328 0.35287972 1.25177451 -C 16.59376017 14.74599004 14.54881991 1.12299592 0.11471158 1.93334841 -C 18.10922010 14.72060984 14.35631008 -0.85937343 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16.79860993 18.04619996 1.49851014 -0.51695606 0.75126717 -O 18.65942989 16.95851015 18.84185992 0.32137705 1.09074940 1.27503241 -O 15.87485993 19.26131005 18.38741999 0.33439810 1.39397339 -0.03691106 -O 21.72479992 20.27710990 15.44999000 0.48481219 -0.13357569 0.28803780 -O 20.19301595 22.56541016 16.67533000 1.36393761 1.01358685 0.26197920 -O 23.28418989 21.42910983 18.44530993 -0.59527832 -0.99233777 0.84027528 -O 24.58279995 22.31400984 16.48819008 0.45275620 -2.38808692 -0.94765178 -O 23.78645990 16.56231013 16.17456995 0.99408470 -0.03803481 -0.94653866 -O 24.47303007 16.40120998 13.39466998 -0.86179874 -0.83918977 0.45965626 -O 27.31190013 15.68719003 15.45452988 0.88348402 0.57645437 0.40094388 -O 25.93918983 13.55153999 16.63548012 0.38047658 2.30227549 1.30645589 -O 24.15539992 16.27891013 19.18956993 -1.14496456 1.77300071 -0.24557343 -87 -Lattice="37.77081 0.0 0.0 0.0 35.94853 0.0 0.0 0.0 33.02744" Properties=species:S:1:pos:R:3:forces:R:3 energy=-502.50726051 stress="-9.149741551390388e-05 0.00023287257793944214 7.279110710139256e-05 0.00023287257793944214 2.3938478131611496e-05 3.3829915688656147e-06 7.279110710139256e-05 3.3829915688656147e-06 7.5041445767675e-05" free_energy=-502.50726051 dataset=MD22 pbc="T T T" -H 16.60953995 13.78367008 13.42402016 1.24687991 0.22688160 1.15846055 -H 17.29933995 16.23283013 14.89093985 -0.64210253 0.49699144 0.52053573 -H 14.40908999 15.09284006 14.23363996 1.21656683 1.74332230 0.69886057 -H 17.82052915 15.57803988 16.73803015 -1.07742329 -1.26665301 -0.01267120 -H 17.79607407 13.85692995 18.73482987 -0.43252099 1.33830344 0.22946555 -H 18.92856306 15.42274007 20.41759016 0.38494722 -0.01604798 -1.33478248 -H 19.76255086 17.73383009 19.17392011 -1.46653632 -0.68643976 0.66863722 -H 17.82462691 18.77613003 18.02462993 -1.10667817 0.79668389 0.26083442 -H 21.62432998 18.97493008 16.69345004 0.71232559 -0.79774370 -0.28338620 -H 21.19860989 20.79172996 18.16929012 0.50392729 -0.36318430 -0.67005533 -H 21.91002990 22.90203018 16.72026007 0.33395493 -1.97144500 -0.06902602 -H 20.60992009 22.25842998 14.88083016 -0.88610399 0.73969182 -0.05653781 -H 21.01636007 20.32773006 13.20227988 1.18726012 0.81114702 2.27038471 -H 24.18399999 17.66823013 14.28554985 2.61748088 0.16217349 -1.70456173 -H 23.16063010 16.14432988 12.49999991 -0.09758543 -0.53009927 0.09006280 -H 22.40689999 13.92491006 14.08611993 0.14694834 0.26179120 -0.25899214 -H 23.19781018 14.07115983 16.38578986 -0.03356444 -0.45063293 -0.30979406 -H 21.46905003 15.96252990 16.12006000 1.99426760 0.17898278 0.37938495 -H 23.69932004 17.01473007 17.95310009 0.76847511 -0.13695060 0.14872011 -H 22.96462000 15.38424998 18.46971002 0.12205893 1.00755611 -0.80113310 -H 23.56961999 20.21033007 13.64966000 -0.34514793 -0.39140424 -0.03011856 -H 23.18410995 19.48653015 15.25165994 0.67240801 0.13343545 1.01002202 -H 19.87541004 16.97162994 16.80264999 -0.43109313 0.56328177 0.65407290 -H 18.58087482 17.59943004 15.85679992 -0.24932645 0.58827214 -0.06924410 -H 14.43272017 12.49999984 15.79528995 0.03749705 0.23096609 0.53790642 -H 14.41954986 13.18014999 17.49743999 -0.32591173 0.01345219 -0.51946678 -H 12.49999990 14.38881002 16.67667012 0.36887608 -0.43807408 -0.35406569 -H 18.76805411 13.04841013 14.93206992 -0.67101590 0.78838694 -1.76262420 -H 19.02476305 14.22828007 13.51836998 0.76641644 0.31403516 -1.01436509 -H 19.90708992 15.13063993 15.05528010 3.98019760 2.13092740 -1.81995135 -H 16.10698006 16.96822993 12.92305995 -1.25972083 1.88856552 0.02554420 -H 15.32108017 17.11033016 16.20218999 0.84804770 0.10983477 0.90625093 -H 15.74965007 14.97359015 19.57648002 -0.20430134 -0.03651550 -0.08050112 -H 19.66845810 14.96996007 17.56164005 0.09660323 0.07041949 0.87536138 -H 17.87121683 18.54452983 20.42037008 -0.94941154 3.85149042 -0.13483050 -H 19.03726405 21.11902982 17.30421989 1.14651043 1.13248469 -0.34310620 -H 23.71072003 21.54313009 17.35401007 0.04167772 -0.06718467 -0.13916788 -H 22.20137013 23.44853016 13.88201993 -1.09240153 1.92530092 -0.62526237 -H 21.03432009 16.87542988 13.21949014 -0.12135135 0.08937999 0.12059418 -H 25.09917991 14.60018990 14.18605997 1.03033622 -0.05373097 0.87428178 -H 25.27081010 15.80871009 15.31347013 -1.29010101 -1.02565054 1.83712258 -H 21.12120995 16.38292998 18.50844989 -0.88720484 0.13603696 0.37604314 -C 22.83546007 16.36733012 17.88710995 0.33012893 -0.99563282 -0.71335633 -C 22.63620998 16.10152992 16.33061984 -1.32661653 0.07294718 -0.01233170 -C 23.40105982 14.93485993 15.74313005 1.37723004 -0.37267965 0.76708547 -C 23.20248998 14.68238010 14.22255992 -0.64278758 1.81094406 0.34055304 -C 22.75701010 16.05032987 13.52964984 0.29832111 -0.78176224 0.06595661 -C 23.19927002 17.33613006 14.22737994 -0.89275193 -1.01301430 1.68154182 -C 22.81765982 19.69432990 14.27951012 -1.40680149 -1.35426043 -1.01632620 -C 21.47172004 20.40293007 14.34138010 0.38013101 1.21801816 -3.69797436 -C 21.59641018 21.85813016 14.91382985 1.94825279 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14.27011014 14.38886001 -1.97202904 -0.83071252 -2.54829458 -C 18.55107101 14.08730000 14.45508994 0.24051962 -2.93661963 3.12711598 -O 22.39070991 18.32572982 13.77915993 -0.03944301 2.00507374 -0.91638788 -O 19.59409418 19.06112998 17.06591006 0.50517564 0.46912418 -0.60426336 -O 16.80961004 17.01293013 17.68379005 -1.44392190 -0.77088582 -0.28674090 -O 15.73387018 14.87250001 17.31319014 1.83728822 1.66591510 0.52105523 -O 12.85093983 13.66529014 16.10192001 0.46029348 0.90847923 0.56924916 -O 19.21079486 14.83860989 15.55410013 -3.16482131 -0.81869368 0.70624011 -O 16.49945013 13.68092991 15.52385988 -0.51828331 -0.82012583 0.66692654 -O 16.61643010 16.19253003 13.00853992 1.18961638 -2.06667871 -0.98893394 -O 14.77253017 16.85113011 15.46043002 -1.30844737 -0.46573789 -1.35177830 -O 16.61311005 15.28941992 19.88725997 0.13547556 -0.68168597 0.00619109 -O 19.96862991 15.12721009 18.50458997 -1.21531775 0.56139756 0.42200253 -O 18.06205498 17.66172992 20.52744009 1.11977249 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5.2346151423756946e-05 0.0001579179390806899" free_energy=-503.25548402 dataset=MD22 pbc="T T T" -H 15.63798993 14.44106011 13.19315013 -0.95380298 0.44590993 0.86887914 -H 17.54495110 16.08035002 14.75274006 1.04164319 0.30386388 0.31538664 -H 14.74898999 17.04164991 14.64183009 0.55662384 -0.16217992 -0.14900500 -H 17.65870198 14.74301003 16.74524984 -0.08041927 -0.23764635 0.69672017 -H 16.77890016 13.30346006 18.40817010 0.64830724 0.34774506 0.11735881 -H 18.33899524 13.50611999 20.38657985 -0.01403026 -0.42584882 0.56945590 -H 20.04764993 15.48695010 19.98674990 -1.51454324 0.41852289 0.46657665 -H 17.32637994 16.94854991 19.60308003 0.28138539 0.41594956 -0.07407427 -H 20.82668018 19.18804994 17.26238984 0.76133090 -0.17798639 0.91304365 -H 19.86343008 21.21184995 17.78993009 -0.33589799 -0.24593725 -1.45538175 -H 20.03827983 22.18755003 15.24602004 -0.02479743 -0.97362905 0.08825236 -H 18.55390706 19.96365003 14.46014988 1.37899536 0.57287255 -0.32083233 -H 19.65075996 18.08904985 14.01812999 -0.23872756 -0.76742736 0.17914515 -H 23.86949987 17.04835016 14.30188995 -0.96748465 -1.16709324 0.98901948 -H 24.09337999 14.55778996 14.12516008 -0.18257781 -0.08376630 -0.61487822 -H 20.93174014 14.52246000 14.49160008 2.59806457 -0.72334174 0.88034759 -H 21.56454983 13.25883001 16.59324997 -0.01514056 0.53000800 0.49025066 -H 21.14413983 15.89095010 16.68428989 -0.44448435 0.09596143 -0.73455263 -H 23.44129987 15.09564991 18.39792005 1.08264571 -0.72784606 0.45372054 -H 21.75741999 15.00829001 18.85211990 -1.51548263 -0.95563882 1.09948652 -H 22.09889990 18.79304998 13.96946011 1.77548878 2.18758438 -3.94375803 -H 22.16060000 18.67924984 15.60833990 -0.09834388 -0.86852477 -0.20072691 -H 19.32808283 18.24944993 20.16773006 -0.06245024 0.60734173 -0.02967919 -H 20.44737992 17.52815008 19.03249991 -1.87176008 0.59285696 -0.61549894 -H 13.46885987 15.15098002 17.11067984 -0.45186441 -0.27205720 -0.65049188 -H 13.37455983 16.78804992 16.50918001 0.44216477 0.85083003 0.09591096 -H 12.50000001 16.00975010 14.76982008 -0.75018904 0.40300477 -0.30029960 -H 17.13589017 12.72889999 13.97216008 0.03458873 -0.14569460 -0.02584775 -H 17.55089313 14.01532004 12.76170993 0.76579327 -0.40757038 -0.31056341 -H 19.24908907 13.48066002 14.47098988 0.01031443 0.10557033 0.15588209 -H 17.79605999 17.05584995 12.87723007 0.83794620 0.28523338 0.24109948 -H 16.61517003 17.76675013 16.56776996 -0.29732963 0.05938258 -1.15804309 -H 15.50513986 15.06369990 19.11852017 -0.79638075 0.48218559 -0.08721068 -H 19.88704012 12.95934985 19.18619011 0.73215630 -1.17817786 0.45817221 -H 17.53085899 15.72465001 21.40400991 1.74659984 0.39475693 0.69576462 -H 17.75766512 20.66075012 17.44723016 -0.68164303 0.76500154 -1.14841628 -H 21.98864002 21.28824998 16.31730991 0.01862014 -0.15327143 -0.34653858 -H 21.09613004 20.83224987 13.27840984 -1.71439983 -0.57687028 -0.16056952 -H 21.92610998 15.69664987 12.50000004 -0.23723394 0.17971333 0.62571944 -H 22.79238983 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16.87585001 14.54017004 -0.04973781 -0.24826427 -1.34977637 -O 18.96441782 18.93265002 18.25372003 -0.21624616 0.39409003 -0.31957951 -O 18.21220211 16.26394983 17.87233010 -0.30732326 -0.40409511 -0.86604926 -O 15.92346001 15.71364989 17.41716002 -0.45982454 0.12191372 -0.05915706 -O 13.24633004 15.42434983 14.89244001 0.62889888 -0.18917864 2.22193850 -O 18.55274705 14.14375000 14.63728007 0.25275114 -0.52638013 -0.23892427 -O 15.67460014 14.41959997 15.42992990 -0.77616055 0.33528918 -0.06578629 -O 16.89483018 16.75574992 12.93882006 -1.60054962 -0.05691166 -0.46251042 -O 16.19839010 17.93504996 15.66919993 0.62422216 0.77694246 2.03298441 -O 16.10678003 14.68240013 19.77984999 1.32618344 -0.07761311 -0.18198637 -O 19.55195015 13.67863990 18.67065990 -1.76735232 0.96762894 -0.07000861 -O 18.54689394 15.86875007 21.48330996 -1.87642980 -1.18410666 -1.68374845 -O 19.45851005 18.29294986 16.05041009 0.18822925 0.29842981 0.64882460 -O 18.13582111 21.08994992 16.61769008 -2.17603999 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0.97280920 -0.44562109 -87 -Lattice="40.21399 0.0 0.0 0.0 36.13216 0.0 0.0 0.0 32.33397" Properties=species:S:1:pos:R:3:forces:R:3 energy=-502.29637301 stress="7.239566380770397e-05 0.00011610568871434128 -0.0002182642883812576 0.00011610568871434128 0.0001308161705014439 -0.00019741087586340594 -0.0002182642883812576 -0.00019741087586340594 -0.00021437768816555186" free_energy=-502.29637301 dataset=MD22 pbc="T T T" -H 14.29365980 15.39869013 12.50000013 0.27115821 -0.69477364 -0.66447945 -H 14.05145014 14.67431006 15.54753016 0.34991379 -0.90423418 -1.82843281 -H 16.48613016 13.18847001 14.16339988 -0.93776714 -0.33416530 -1.33508382 -H 18.01210992 16.15493010 16.57580990 -0.51257883 0.11190538 0.88823477 -H 16.53235010 15.62416999 18.67111000 -0.26378667 0.71308864 -0.46146612 -H 16.60448998 17.68876016 19.83396987 1.27292352 0.75480179 0.29624690 -H 17.88776988 19.68845987 18.66579009 0.78573736 0.87346943 0.34266218 -H 17.30481983 19.95085993 16.11856003 -0.02175993 -1.99339725 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26.58491994 17.07565984 -0.70738539 0.81492177 1.49655992 -N 17.55690199 26.25245016 17.82031013 -1.90952581 -0.15710865 -1.35526786 -N 18.46259016 25.76679995 15.86350000 -0.38961110 0.12460074 -2.32075798 -N 16.68203205 26.57979982 13.23460001 1.43442825 -0.63395917 0.57947778 -N 14.64052982 16.66586002 17.23826994 1.33335875 -2.09557881 0.26047807 -N 14.32383007 15.32601990 19.07479015 -0.69997233 1.06416516 0.89072823 -N 16.19961104 26.77825989 23.20607989 -0.07394790 0.14164934 -1.33415527 -N 15.39522992 25.88815013 21.07691005 -1.39432638 2.19070899 -0.59599005 -N 14.13635997 27.64758994 19.76842989 1.05343390 -2.82378991 -1.32573323 -N 14.51778010 29.43044990 21.09367983 -0.36301128 -1.03003560 -0.72811578 -N 16.01878003 28.91308977 23.89271005 1.45827109 1.49592958 1.02206871 -N 17.67275102 25.63603981 25.38752882 0.88239218 -0.69356253 0.55317682 -N 18.63384996 23.65767615 26.05542919 0.35902837 -0.96220462 -0.19748758 -O 23.36825009 29.27740003 18.76687020 0.77014997 2.26550930 -0.70718389 -O 18.39797994 29.56834988 21.31173020 -0.78489736 -1.80995952 1.09713397 -O 19.16009989 21.85075022 16.63980993 0.57818391 -0.59376488 -1.36252943 -O 13.86348988 23.51411895 16.58942008 -0.47745665 -0.25449818 0.13792989 -O 15.56096003 15.81171007 15.31560016 0.88130209 1.19423923 -2.40587121 -O 13.28041986 17.41412982 18.84799010 0.09240142 -1.01704086 0.46837676 -O 17.51363200 27.25572023 27.02943993 -1.92687598 6.91533409 0.95111433 -O 18.43687017 24.10795384 23.81202995 0.40211813 0.06884860 0.43699031 -118 -Lattice="43.04147 0.0 0.0 0.0 38.96956 0.0 0.0 0.0 44.06395" Properties=species:S:1:pos:R:3:forces:R:3 energy=-799.45545803 stress="-7.076101256763515e-05 0.00017942240341546248 -7.223656774008521e-05 0.00017942240341546248 0.00013739058299957438 -3.832225436502887e-05 -7.223656774008521e-05 -3.832225436502887e-05 0.00018303611236916633" free_energy=-799.45545803 dataset=MD22 pbc="T T T" -H 24.81408019 19.05610003 16.76330005 -0.23875134 0.61671624 0.36109458 -H 24.03864980 20.50784981 17.37600002 -0.39766231 0.45877512 -0.36020280 -H 26.46086018 18.22394288 17.81270021 0.22263568 1.65960432 0.75928037 -H 27.48369982 23.35768983 19.73149003 -0.74864757 1.18244630 0.43237943 -H 29.94513991 23.07808012 20.30060987 0.07843510 -0.58395564 0.11225938 -H 27.50254984 14.53016988 14.80479980 -0.41142680 -0.08151147 -0.66042392 -H 25.17137992 17.37291588 12.50000009 0.21666413 -1.12696456 -0.79889575 -H 26.24163017 14.97746015 12.54190006 0.02639820 0.27274344 -0.22610187 -H 27.97684015 17.25672892 17.31949991 -0.04129407 -0.20161113 -0.49038650 -H 28.41269013 15.74773013 16.66309995 0.39961656 -0.39864388 0.12395677 -H 24.20803004 19.61210992 21.98595990 -1.11121311 1.29379661 0.26507258 -H 22.53643019 19.89544005 22.62256016 1.34719623 1.07014746 -1.06413825 -H 25.39171006 21.70538010 21.56957011 0.63750019 0.49897390 -0.18432786 -H 20.50064011 24.17536005 21.76875988 -0.23478858 0.13404835 -0.17011309 -H 21.33398796 26.46956001 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25.59642013 20.70614979 -1.06308518 -1.37974098 0.91693484 -C 29.12532000 21.43667017 23.54731001 -3.16354329 -1.47617656 -1.50656608 -C 27.24714993 19.65856008 22.24070990 1.44016590 -0.28946713 -0.28127550 -C 29.48712014 20.15691996 23.23758009 0.15860546 0.71040256 -0.13609537 -C 27.73447019 21.82877994 23.06743993 3.47190862 -2.14890309 1.34855808 -C 19.55042003 15.07756983 24.62084002 1.55952282 -2.66153291 -3.00673924 -C 20.52683300 17.05265001 24.79925011 -1.61903716 -2.77447603 -0.65558116 -C 19.40257000 17.50110119 25.51800980 1.22404663 0.29618933 0.03156396 -C 18.33409004 16.66413987 25.65325000 -1.99662212 -0.11220839 0.22257600 -C 20.83173705 19.00410996 25.71904981 0.42240233 1.58459102 1.11481579 -C 18.38149979 13.10863008 28.37770508 0.22326750 -1.08993413 -0.63960070 -C 16.99117982 13.45979999 30.32057981 0.74319759 0.44696796 1.13888481 -C 16.00424021 14.17688003 29.73309015 1.70484958 -1.17609769 0.06119606 -C 16.20968015 14.29472982 28.28822397 -1.71111740 1.89934548 -1.22704691 -C 14.98446985 14.79424983 30.62095979 0.27321466 3.19375609 -1.51395619 -C 18.32754989 21.77053993 22.00311003 0.22356294 1.99684512 2.30936888 -C 18.70756992 22.48066001 24.12391014 -1.13060467 0.17685959 -1.51737615 -C 17.63741995 21.71790998 24.61942997 0.13293522 -0.50133644 0.06057327 -C 16.91746011 20.94319981 23.69891996 -1.07577558 -0.97667244 1.75555298 -C 18.65336994 22.48851004 26.28113000 0.05274052 -0.08326826 2.72731841 -C 15.86464983 20.07940015 19.08651013 -1.90371065 -1.82195666 0.65466351 -C 14.09703006 18.38625110 18.56478988 1.39775954 0.50270137 0.04939508 -C 14.14420997 17.81113092 19.79619001 -0.11360249 -0.33354950 1.52003456 -C 14.97518021 18.41192502 20.86483994 -0.30285963 3.26392041 -0.92985201 -C 13.27607987 16.64965995 20.22588005 1.35494851 -1.86537818 -1.46190390 -N 24.73245979 19.79829011 17.49050020 1.17138332 -0.03269624 0.00221410 -N 26.77240983 19.15633987 18.24569990 0.27374569 -2.38564576 -1.51176127 -N 26.25642998 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0.77261948 -N 18.45173013 15.41658006 25.19400978 -2.43990711 0.04314832 1.97939779 -N 20.58037013 15.78432995 24.17056990 1.22206987 2.61818678 1.75163771 -N 21.43486813 18.02299206 24.98805003 2.79238586 -0.16174311 -1.92200156 -N 19.61840016 18.70469709 26.13006996 0.36792096 0.60682809 -0.59795855 -N 17.16653981 17.12509715 26.18213020 -1.36298777 -5.15615115 -0.39761672 -N 17.41219986 13.78824012 27.71879216 -2.12087450 1.47043580 0.29198279 -N 18.17137994 13.04062002 29.75910021 -0.23755667 -0.37482168 -0.10958702 -N 17.34426019 20.94279998 22.42722995 0.14356070 0.03439463 -1.17170441 -N 19.04804989 22.68034004 22.83123997 -1.20173622 -1.93589259 -1.25583215 -N 19.28189980 23.05841998 25.21302998 0.99670864 -0.03524384 -1.01892635 -N 17.64281993 21.68691009 26.01456998 0.26344945 0.83805897 -0.92806536 -N 15.88497014 20.10099006 24.15577984 1.82251236 0.30207525 -2.36485353 -N 15.76471012 19.53530014 20.39190993 0.75725921 -0.23456042 -0.48103438 -N 14.84516010 19.56041017 18.23169990 -0.80761979 -2.05277893 0.20398974 -O 28.79839980 18.12697492 18.42409985 0.92630939 -0.87162444 0.09315022 -O 24.52212990 18.69722896 14.18660021 0.07817815 -0.29311795 -0.29520537 -O 25.89358006 24.00607005 20.67814010 1.52433611 1.04112230 -0.15881857 -O 26.58624988 18.79017604 21.64078979 -0.33914020 0.93657661 0.63839306 -O 15.35326982 14.91441013 27.57828191 1.50858377 -0.77994892 0.52671812 -O 19.22579997 12.56488002 27.67595318 1.36594744 -0.42986048 0.94379304 -O 14.87168011 18.31599911 22.09464011 0.11212667 -1.31157388 -0.23066508 -O 16.63736990 20.92499011 18.71292010 1.04206364 1.03176809 -0.16390928 -118 -Lattice="37.28216 0.0 0.0 0.0 46.6626 0.0 0.0 0.0 39.82856" Properties=species:S:1:pos:R:3:forces:R:3 energy=-800.09692805 stress="-7.260381189554305e-05 -0.00012095658960697776 0.00022434888596771616 -0.00012095658960697776 9.543567045913545e-05 -1.4125540034843081e-05 0.00022434888596771616 -1.4125540034843081e-05 0.00015540239869164867" free_energy=-800.09692805 dataset=MD22 pbc="T T T" -H 18.69051987 28.90335993 18.39188985 -0.40697275 0.79239968 -0.51024726 -H 18.15737604 28.19217991 19.83733998 0.36868923 -0.63091032 -0.31171515 -H 20.44125991 28.82970021 17.35934997 0.10979364 0.30830277 -0.11643413 -H 22.26061999 25.21149994 21.45898012 -0.46440296 0.91371183 -0.69025506 -H 24.78216011 25.20424391 20.59837017 -0.44728116 -0.12510336 0.31824248 -H 20.97718015 33.81209979 15.02360008 0.56215034 0.26228755 -0.23567236 -H 17.22200616 32.55170984 15.73339998 -1.19470953 0.03963736 -0.03372720 -H 18.64699705 34.16259985 14.69770010 0.42255570 -1.60156396 0.47897207 -H 22.44485985 30.49296992 16.37478995 -1.27414124 0.59825057 -0.42756579 -H 22.82379014 31.72917979 15.24479994 -0.96500443 0.18136068 0.70808687 -H 18.14814199 20.86930003 17.75612009 0.18890188 0.54600626 0.75820931 -H 16.75337985 21.36846013 18.70449984 2.39808756 0.02615761 0.28217218 -H 20.34384013 22.06986014 18.16843012 -0.57185179 0.18870113 0.66617773 -H 17.44456313 24.38775760 22.55162010 -1.37207732 0.44541792 0.55839836 -H 19.63941982 25.32738604 23.79711016 -0.01273094 -0.34276333 -0.57337114 -H 23.13266016 23.51729479 14.29140020 0.28011775 -0.06453713 -1.06209330 -H 19.63487997 21.26234004 13.50289986 -0.26761515 -0.33863363 0.42542901 -H 21.44991011 22.36675979 12.60370002 0.04544224 0.20240731 -0.40276122 -H 22.29793012 23.97185291 17.77051015 -0.16331522 -1.06821076 -0.43183653 -H 23.24361000 24.51169299 16.45104014 -0.21317294 -0.53729884 -0.10606167 -H 13.06442010 29.14427986 17.23186990 -0.17134838 -0.21302690 -0.08055181 -H 17.73583001 27.50413987 17.15815998 -0.93755453 0.07418880 -0.20442399 -H 18.41000405 26.48501982 14.95660008 -0.34719293 0.49342468 0.13693775 -H 14.12922991 27.10906023 12.49999999 -0.60933746 -0.13943083 -0.00177470 -H 12.49999989 27.41945985 13.16150020 -0.70380913 0.26023154 -0.14471181 -H 14.64295011 18.07157992 18.83738982 0.12728592 -1.61085218 0.11650784 -H 14.72916995 15.60297019 21.98717015 0.04518411 -0.16008665 0.15553712 -H 14.12643002 13.70749992 20.70716985 0.33596565 0.61231857 -0.24583802 -H 15.03217996 13.64290022 17.11477991 0.31919508 -0.15568143 -0.38061572 -H 13.28104995 13.61679996 17.46173008 0.88143980 -0.78741403 0.18865428 -H 14.50107993 12.50000015 18.48440005 -0.56036495 1.61821895 -1.12203081 -H 18.89517992 27.89591999 22.32953008 1.30734008 0.00723587 -0.28848773 -H 15.27898003 28.53108010 18.98451015 -0.80060454 0.08419062 0.88725468 -H 13.05101008 28.75350019 19.84462981 -0.88027390 0.25174145 0.85978362 -H 14.48269013 29.30968011 24.43724991 -0.31197388 0.13955727 0.88934201 -H 15.89052005 28.93759021 25.55727920 -0.62265686 0.31298747 -0.94273616 -H 18.41316111 27.96350004 25.27179605 0.19396135 0.12037768 -0.00558831 -H 22.30245990 28.15384005 25.56827905 1.88558783 0.19510012 -0.01887954 -H 22.42112007 30.54424979 25.87700655 -0.52512813 0.38863925 0.13039462 -H 19.69225013 32.23337991 27.32856001 -0.17589265 0.35503709 0.98266234 -H 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13.51701012 13.07465020 27.35144002 -0.47662661 1.01639676 -0.23504010 -H 16.87378015 14.49734978 28.87946017 0.38719739 -0.29920717 -0.08125021 -H 16.52744008 16.64750004 28.58209206 0.13300077 1.18911704 0.42354088 -H 13.04439011 17.99054016 28.14237488 -1.18687893 0.30000587 1.55002563 -H 13.46373017 17.70637996 26.62173020 0.19168345 0.83419234 -1.58950612 -H 14.65918000 18.59283009 27.77678983 0.27925431 0.38284617 -0.42205735 -H 17.52856985 25.82197999 22.95502010 0.22595461 -0.00645637 -0.54643630 -H 15.44291980 22.31439316 25.67835010 0.60250072 1.41833895 0.51239058 -H 14.94784008 22.85655022 27.99711312 0.25392046 1.19984464 -0.23440143 -H 15.81665989 27.20941989 27.61583987 0.22105066 0.88261940 0.56649597 -H 16.76861006 28.53622013 26.84375004 0.03298212 -0.48178103 -0.36524056 -H 18.15873000 28.05570989 24.62811002 0.47758771 -0.37051915 -0.99581415 -H 20.38321702 29.81404008 21.49816020 -0.24930922 -0.37053207 -0.18090142 -H 20.76182999 31.80522004 22.64423014 -0.43287119 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27.53111005 0.38215435 0.23848734 -0.80068787 -N 16.34278004 27.60156990 26.83577994 -0.43929656 -0.27935047 0.83078029 -N 18.94238989 28.69696003 24.26154014 0.64586957 2.86480056 -0.58860772 -N 19.94818484 29.83387018 22.41199992 0.55176719 0.94064768 1.09050993 -O 25.20055004 25.18040993 18.14110004 1.74979363 0.14611022 0.15850549 -O 22.37235013 21.39090918 15.58569989 -0.60232752 0.16026369 0.24667816 -O 24.31077979 24.21193009 24.21641998 1.12398012 0.10094736 0.43396348 -O 25.09087003 21.93141422 19.50120980 -0.34216033 -0.31208405 -0.62229685 -O 12.50000009 15.38871996 26.73377999 0.35169181 0.61985308 0.33768777 -O 15.82034983 12.50000018 28.05368918 -0.68620723 -0.38495021 -0.40786206 -O 18.35293018 29.98223022 26.07870010 0.73515543 0.14386294 -1.26861649 -O 19.20763000 27.70082978 22.20769008 -0.16227031 -2.14407515 -1.68060938 -118 -Lattice="42.86094 0.0 0.0 0.0 38.7945 0.0 0.0 0.0 43.77707" Properties=species:S:1:pos:R:3:forces:R:3 energy=-800.35362539 stress="1.615308803287713e-06 -0.00012052088233791808 5.639508080880867e-05 -0.00012052088233791808 -0.00011309862948163673 -1.3116905918591222e-06 5.639508080880867e-05 -1.3116905918591222e-06 -7.2533825853714524e-06" free_energy=-800.35362539 dataset=MD22 pbc="T T T" -H 23.31156979 20.48823009 16.31700016 0.12989249 0.36061592 0.31476856 -H 22.75439000 21.98099008 16.98139994 0.58642812 -0.05008196 0.36047518 -H 25.39769018 19.67030004 16.63799990 0.22280727 0.48552702 0.05564383 -H 26.34826996 23.90280987 20.38278984 0.26028389 -0.92366673 -0.88112691 -H 28.80532993 23.25352998 20.53678007 0.12787145 0.42742736 -0.20210329 -H 27.35271009 15.77461998 13.82240016 1.74904034 -1.41558910 -0.50281424 -H 23.39699979 16.76441005 13.19510014 0.10464663 0.76614463 0.29264756 -H 25.25694000 15.51852003 12.49999994 -0.00841577 -0.37200464 -0.18929953 -H 27.51802988 18.24567794 16.59670018 1.31325979 -0.73848439 0.67417564 -H 28.48585991 16.73695984 15.80060015 -1.41984742 1.40489556 0.63443160 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17.61788995 23.56379986 26.35227007 0.87601594 1.23732635 -1.11112080 -N 16.27854001 21.88441001 26.87654995 -1.10646066 -0.29187411 -0.68764501 -N 14.55597983 20.59351992 24.43669012 -0.07293877 0.01743296 -0.63990483 -N 14.58928021 21.63387008 20.74250997 1.93266936 1.74202314 -0.51431650 -N 14.99014015 21.92071002 18.47509983 -0.86622179 -1.95420290 -1.98506374 -O 27.72136004 19.33482887 17.65219992 -0.02586106 -0.85287253 -0.86487504 -O 23.45700982 18.85631191 14.72880002 -0.52516357 0.91394017 0.03595792 -O 24.86103992 24.65534015 22.51187013 0.45486124 -0.40242468 -0.11267184 -O 26.01795999 19.58485787 22.34402009 -0.04142076 0.09443375 -0.31836410 -O 14.42120018 15.70406015 28.14531188 0.26229103 0.67005353 -0.57760042 -O 18.38814004 13.57878998 28.53554987 3.37955531 -0.72629519 -0.21334262 -O 13.92089000 19.79382018 21.69917991 -0.27233479 -2.05180962 0.88149374 -O 15.54665003 23.57441016 19.87797982 0.81993494 1.31453773 0.61399013 -118 -Lattice="41.61571 0.0 0.0 0.0 45.35868 0.0 0.0 0.0 41.7045618" Properties=species:S:1:pos:R:3:forces:R:3 energy=-799.62018736 stress="0.00015628769434606395 -6.811430062280435e-05 -8.901647180994741e-05 -6.811430062280435e-05 -7.99968607306244e-05 -1.6067329697487495e-05 -8.901647180994741e-05 -1.6067329697487495e-05 -4.460993193391629e-05" free_energy=-799.62018736 dataset=MD22 pbc="T T T" -H 21.66598010 22.66297413 17.78429982 -0.39306879 -0.94024888 -0.54291280 -H 20.25067308 23.00685008 18.81239985 1.28045787 0.59020149 -0.89230510 -H 23.72545003 23.59172985 17.96160010 -0.33467834 -1.61562021 -0.97005843 -H 20.86467002 26.94942020 21.68721999 0.76351661 -0.01066838 -0.51517117 -H 23.14955019 28.37265991 22.25739016 -0.29797253 -1.13499816 -0.50717147 -H 26.88607997 22.75578979 13.67579994 0.73362031 -0.09432126 -0.24061273 -H 23.05202003 21.24913818 13.51830016 0.21085524 0.15110752 0.67938289 -H 25.10850986 21.49433088 12.49999988 -0.46364088 0.05870377 0.84313445 -H 26.08603002 23.98518011 17.14530003 0.07051031 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19.20927989 28.13862999 22.22812982 0.01900923 0.14676875 -0.09276271 -118 -Lattice="35.87404 0.0 0.0 0.0 43.78788 0.0 0.0 0.0 41.01273" Properties=species:S:1:pos:R:3:forces:R:3 energy=-800.51125539 stress="4.648685359221539e-05 3.2670617783614587e-06 -2.3131912873310106e-05 3.2670617783614587e-06 0.0001585153888172377 5.131899250841946e-05 -2.3131912873310106e-05 5.131899250841946e-05 -6.980322178472273e-05" free_energy=-800.51125539 dataset=MD22 pbc="T T T" -H 22.94800994 25.09385011 21.96369002 0.26719805 -1.48990900 -1.22081209 -H 23.37404000 23.34782986 21.67882011 -0.55703511 0.92580382 -0.75991076 -H 21.74729004 26.23726989 20.32210014 0.21716795 0.51932986 0.59015039 -H 21.17262989 21.39453704 17.24697999 0.38138845 -0.96442635 0.71932700 -H 20.35540993 22.61176216 15.25583000 -0.38294061 -0.52450836 -0.16318453 -H 18.84682009 29.73981994 22.22313983 -0.66603769 0.43089697 -0.56207367 -H 21.27313998 27.83013985 25.03805512 0.19758526 0.00740524 0.70390615 -H 19.63995996 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19.06062004 22.45940705 23.88075011 -1.31249471 1.14854978 4.07604137 -C 19.02396000 22.25527014 26.22121988 2.66449750 -1.49457002 0.43850418 -C 17.83883311 22.77530989 26.39431985 -3.04332702 1.06009174 0.66350344 -C 17.19554485 23.40144987 25.21369500 0.48241161 -1.49344039 1.66772258 -C 17.04486886 22.47064083 27.65284017 -1.16044213 -0.89096997 -1.47557978 -N 23.01486983 24.24076019 21.28473002 0.29201455 1.36654783 1.62434053 -N 21.82858994 25.46606986 19.64863010 1.25187429 -0.55005470 1.41265936 -N 22.33199994 23.12769986 19.30406985 -0.35680736 2.30917819 0.96532660 -N 21.23829983 22.39125910 17.21693981 -0.12426205 0.71426068 0.13954805 -N 20.57930986 24.36218004 16.39792010 0.06295139 -0.14399120 -1.05715818 -N 19.87380991 28.28795001 20.17686011 0.89003574 -0.37308081 -2.60500404 -N 21.37928983 27.45922979 21.71274010 -0.41563221 0.60956760 1.27040034 -N 20.97823995 27.95380996 24.09323994 -0.02508185 0.07076067 -3.29838951 -N 15.28326013 22.17121887 17.95322987 -0.29201805 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17.51130999 18.15002786 24.46253016 0.09524420 -1.65621862 -0.61419862 -C 18.09206194 19.93887986 23.16323995 -0.80984896 -2.23997047 2.96179339 -C 18.28579710 20.66171996 24.40613000 -0.20230297 1.31045950 -4.27554374 -C 17.98095894 20.04587999 25.58794998 -0.71779190 0.18189916 3.46540395 -C 18.74249615 21.97902994 22.73449004 1.25779205 1.66429628 1.13543293 -C 19.55085409 16.80165307 27.77787108 2.26911768 1.75306221 2.72679969 -C 21.33700011 17.09855288 29.58616006 0.66470412 -1.51476736 0.29626443 -C 21.11005012 18.39641484 29.81071019 -2.19874756 2.28197942 -1.18750734 -C 19.90630991 18.92009010 29.04075012 -0.15332021 -1.52090256 0.92520485 -C 21.66921001 19.42364986 30.81060994 0.19599041 -1.49287112 -0.21489275 -N 20.46742014 17.78399581 23.59820020 0.79765317 1.31206253 -1.87002712 -N 21.29239018 19.84324987 22.76022021 -0.01232641 -0.71719959 -1.47789503 -N 20.37702012 18.17981907 21.26640002 -1.60446749 -1.82272916 0.48578783 -N 20.56954993 18.84060002 18.94441012 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15.58008983 22.56680984 27.03948016 0.20184618 -0.11240626 0.48708383 -N 14.20892008 22.60383991 24.31914981 0.57546843 -0.46149448 -0.15144429 -N 15.52838994 23.11785015 20.74092014 0.28639072 0.57445598 -0.71195904 -N 15.57006999 23.71425001 18.49769998 0.07907641 -0.62564828 -0.05433369 -O 28.48369008 21.17530004 17.57439982 -0.40082897 -0.98308348 -0.25405088 -O 23.50181013 19.08501382 15.23139991 -2.45563998 1.16242286 0.92283087 -O 25.50789017 25.26934012 24.37810018 -0.17087386 0.56649562 0.49057889 -O 26.41326995 20.56477314 21.93483990 0.68212225 -0.15338667 0.53537574 -O 14.82894013 17.00079011 29.14404994 0.39975646 -0.27779994 -0.51815442 -O 18.72188008 14.58212018 29.03657270 -2.67158059 -0.35548783 0.24168889 -O 14.74333001 21.14513982 21.38691996 -1.10541552 -2.29432815 2.54561244 -O 15.76638981 25.37609981 20.07958003 0.23788250 -1.41989047 0.21155123 -118 -Lattice="39.12324 0.0 0.0 0.0 42.55691 0.0 0.0 0.0 41.63066" Properties=species:S:1:pos:R:3:forces:R:3 energy=-799.26844186 stress="-0.00010582919373479353 -4.958613736376398e-05 7.434918126599591e-05 -4.958613736376398e-05 9.77058820904747e-05 0.00014129302416544164 7.434918126599591e-05 0.00014129302416544164 0.0002993993132670233" free_energy=-799.26844186 dataset=MD22 pbc="T T T" -H 19.06297787 26.98652993 15.73019983 -0.47889237 -2.01908741 -2.21580614 -H 18.47163167 27.91985020 16.92587985 -1.00354247 0.24972552 0.59359305 -H 21.46202004 26.67006993 15.62999983 0.42091895 0.60643213 0.73223152 -H 20.71971016 27.68485009 21.22891021 -1.45552978 0.49331350 1.01460005 -H 23.21582999 27.08189017 21.86628019 -1.11640949 0.44066098 -0.60702759 -H 23.20526984 22.46968802 12.49999991 0.61249391 -0.71396678 -0.52920186 -H 19.29947317 21.95684704 14.01780007 0.85622266 0.82009320 -0.01381875 -H 20.95694018 20.98094007 12.76389999 0.58197443 0.54818711 0.52064851 -H 23.71911017 25.16410005 14.91599987 -0.16329818 0.12707164 -0.43503595 -H 24.49804019 24.06707994 13.82900003 -1.30598207 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-0.50726038 -O 20.70732000 24.30922991 14.58329989 -1.63481797 1.41905627 0.23114480 -O 24.50556007 23.79418007 21.76857017 -1.32327682 0.89782916 1.54729511 -O 23.05694006 20.17611004 18.57032982 -2.17517358 -1.02125639 -0.52773010 -O 12.50000006 14.85862011 24.91955011 1.36917866 -0.56590882 0.38054092 -O 14.97628997 12.50000002 28.00813191 -0.22014703 -1.01768999 2.24279909 -O 18.05594017 29.15804009 26.43164007 -0.27469198 0.38973249 -0.19028999 -O 20.00170694 28.84116996 22.32514013 -0.46620454 0.52214824 0.28443029 -118 -Lattice="36.39541 0.0 0.0 0.0 47.1759 0.0 0.0 0.0 40.49377" Properties=species:S:1:pos:R:3:forces:R:3 energy=-799.0044053 stress="-7.020694756102136e-05 -1.0044672847594209e-05 3.1448211979801226e-05 -1.0044672847594209e-05 -0.0001767088074588387 0.00010332608019042192 3.1448211979801226e-05 0.00010332608019042192 -5.7859376298795634e-05" free_energy=-799.0044053 dataset=MD22 pbc="T T T" -H 18.06400391 29.45612010 18.62765009 -0.25903313 -1.01992554 0.20958889 -H 17.77618792 28.05870012 19.69869006 -0.03558694 0.18610672 -0.15882380 -H 20.28682010 29.31363992 17.41117999 -1.27276773 0.98724744 -0.73971367 -H 21.43276998 25.63354986 21.53000016 -1.04639566 -1.06637383 1.15997813 -H 23.89541008 25.84217018 21.19825981 -0.00218793 0.11025561 0.49937080 -H 20.51014997 33.87953015 15.75860008 -0.72629948 -0.16082370 -0.44931699 -H 16.73199196 33.04599993 17.39935985 -0.67937355 0.21390997 0.28810272 -H 18.15123898 34.67589992 16.32480017 0.37558168 -1.10151128 0.06198839 -H 21.61113988 30.54026002 16.85737018 1.49833150 0.64901147 -0.53175285 -H 22.06231995 32.09509985 15.98990009 1.71897537 0.71889521 -0.82678272 -H 17.42421228 21.48802992 18.31621008 -0.04665091 -0.53662753 -1.48325878 -H 16.01482987 21.13320016 19.37076017 2.81909273 1.11190119 0.07444126 -H 19.20621016 22.44208985 18.47528013 0.78550046 -0.25611251 2.45461556 -H 17.29862809 23.56659677 23.96607985 -1.54969064 -0.64721286 0.43712176 -H 19.23317989 24.95702292 24.57701017 -0.54494110 0.24812379 1.00516249 -H 21.54808010 24.02776290 14.54359990 0.09792593 -0.31174192 0.58569104 -H 18.56824012 21.29979997 14.09410002 -0.38161783 -0.59838148 0.42889357 -H 20.17377996 22.31356996 13.08300014 0.30989714 1.20175737 0.94103131 -H 21.54678006 23.17328988 18.32403995 -0.13502660 0.71878798 -0.11638317 -H 22.21904986 24.28399597 17.07503999 0.86694670 0.59817200 0.05035958 -H 12.68004984 28.97472023 17.10825014 -0.28520885 0.77898513 0.86510486 -H 17.39835043 27.81078983 17.40729987 -0.46624456 -0.92411578 -0.71758963 -H 18.20416009 26.49634990 15.17430008 0.71451986 0.00569152 0.39766325 -H 14.12998001 27.46171977 12.49999999 0.11628358 -0.22263387 -0.97377175 -H 12.49999992 27.71239977 13.07959988 -0.37935372 0.46865108 -0.32133843 -H 14.67822991 17.79832022 18.65754016 0.40009216 3.43153245 -1.68386307 -H 14.18128989 15.82966001 22.13284994 -0.17503563 0.23380122 0.75534750 -H 14.14416002 13.89660015 21.20245982 -0.23306057 0.49643510 -1.20304453 -H 15.09818999 13.37370011 17.93809990 0.12193754 -0.08109316 0.08362993 -H 13.53142983 13.63040022 17.41097995 -0.78013832 -0.07479676 -0.32876404 -H 13.84369007 12.50000008 18.83982003 -0.08069436 1.19911906 -0.45832122 -H 18.22604501 26.76231017 23.03015018 2.09221372 -0.95404938 -0.01334373 -H 14.72956018 28.30025017 19.81567008 -0.09769365 0.42537783 1.57292404 -H 13.04244985 29.87383014 20.81717982 -1.25226639 0.62038436 -0.61575068 -H 14.47173982 29.56593003 25.46526693 0.75944502 -0.62896944 -0.28041994 -H 16.06226983 29.31494999 26.20632114 -0.94152477 -0.86466216 -1.50034892 -H 17.95109989 27.59400005 26.54902518 0.31249391 0.23947150 -0.03135713 -H 21.87180999 27.96894986 26.15987114 1.43139334 -0.20067660 -0.27114540 -H 21.65989990 30.58340993 26.64162998 0.72140049 -1.39389714 -0.34035328 -H 19.01688998 31.98707977 27.99377001 -0.10730207 0.08123763 0.49969773 -H 18.93264989 32.38719981 26.28346663 0.64596235 -0.24538537 0.63422091 -H 20.58603986 32.36685002 27.13559202 -1.17512120 -0.43690469 -0.06653756 -C 19.58540011 28.01583987 18.87887992 -1.84113649 1.66857259 -0.44220510 -C 21.24448014 27.00121977 19.88988018 1.19896789 -0.50103257 0.63871676 -C 22.32383007 27.64329981 19.20801004 -2.51801319 -0.80637882 1.55737018 -C 21.89483992 28.55290023 18.26018006 0.37676508 -0.39881884 -1.35247816 -C 23.14153011 26.46253987 20.72605993 3.15091531 -0.44774932 -0.25831625 -C 19.71648983 33.17821983 16.07759987 1.50644497 0.85123222 0.67585271 -C 18.09707897 31.52964998 17.55283003 0.38424742 0.12860395 -0.09026498 -C 18.51961985 33.62530017 16.51595020 -1.03746965 1.60583673 0.21285565 -C 20.17591018 31.91689996 16.60494012 1.55082450 1.57471184 -1.86918347 -C 17.82196097 22.11996997 20.15572988 -0.35460766 -0.01011253 -0.70948755 -C 18.16616183 23.18519000 22.07586994 3.56236916 0.49716715 -1.97812675 -C 19.50494988 23.74623883 21.72666018 -1.61924665 -2.25803649 -3.25567174 -C 19.96642985 23.30365010 20.36221004 0.45106476 -0.71173220 1.06689228 -C 19.02138991 24.48798550 23.64794014 3.49785038 0.06059265 -1.78692575 -C 20.89647997 23.28889018 15.03719992 0.47562114 0.45008966 -2.59839664 -C 18.95298000 21.63587023 16.19280019 -0.18422883 0.16391222 -2.32904415 -C 20.12982995 22.51022977 14.19259990 -0.00883676 -1.00561045 0.22353144 -C 20.87252997 23.01263990 16.40484987 -2.35945757 -1.31237629 1.81476577 -C 13.52793987 28.66987995 16.52956015 -1.11729217 -0.68574694 1.59328045 -C 15.47367998 27.78537003 16.39303014 2.72424379 -1.11892605 -2.49931567 -C 15.25275985 27.51031001 14.98900018 -0.31830623 -0.42741707 0.08384083 -C 13.99180010 27.83672006 14.47379997 -1.08682845 -0.83388774 -1.56299224 -C 17.24155791 26.92951005 15.36729987 0.20073642 -0.80254881 -0.52256842 -C 14.33137001 17.19906977 20.67606996 0.27988141 0.88516822 -0.91316251 -C 14.09010010 14.74305986 20.44965998 -0.38874684 -0.81435112 4.43644310 -C 14.03378985 14.65006013 19.15364999 0.25171077 2.17684443 -1.23766878 -C 14.21168989 15.94249014 18.49952983 0.88487662 1.83018690 -0.54246138 -C 14.07254004 13.49609987 18.33521988 0.91342406 -3.25085054 -0.95155023 -C 17.43998714 27.42834990 22.95827981 -4.28416661 3.10056567 1.10721429 -C 15.57244002 28.21936992 21.92772997 0.12903683 -0.42611113 -1.64793003 -C 15.02476990 28.80764018 23.09156991 -1.43821850 0.38452338 -4.29485229 -C 15.76943018 28.61127002 24.19951995 1.76992601 0.39684064 3.54429591 -C 13.71310007 29.34966013 21.42920995 1.35447615 0.08329779 2.47168694 -C 19.94394986 27.58729022 26.37731823 -0.38200428 2.39460167 -0.13194920 -C 20.88120991 29.80012016 26.54435301 -0.17403072 1.29542013 0.18608161 -C 19.69011990 30.44134018 26.71335902 -1.70879790 -1.83260707 0.43315954 -C 18.45772000 29.59264999 26.75630793 -1.21425751 -0.14829211 0.28143931 -C 19.56370008 31.86174001 27.06632094 0.49864797 1.51008186 -1.20099016 -N 18.22314503 28.41921977 18.84071009 1.28148502 -0.01776182 -0.50479010 -N 20.50054996 28.57811008 18.03997008 0.77402096 -0.67685990 0.77875627 -N 19.94541987 27.19596000 19.79059998 -0.72454000 -1.36074530 1.22149951 -N 21.85048010 26.21830977 20.85376999 -0.84259594 1.37763428 -1.46004105 -N 23.49463001 27.31064980 19.76529988 1.16013139 -0.45533497 0.40030997 -N 21.44291993 31.48662981 16.42551992 -2.65850496 -1.04791498 1.18426146 -N 19.36361995 31.13650018 17.20455000 -2.53528459 -1.89466007 1.87817121 -N 17.71321112 32.86368018 17.33870991 1.56245350 -0.07439425 -1.35743376 -N 17.04781604 21.46514017 19.23591997 -2.15116571 -0.52026205 1.63677382 -N 19.07293017 22.48461986 19.67218000 -1.40021036 0.48526100 -1.63229424 -N 17.39139745 22.39006993 21.37032998 -1.18174625 -0.61089999 -0.02726163 -N 18.02157815 23.64119602 23.30058984 -0.29875345 1.46915755 2.39393083 -N 20.02343998 24.51632454 22.69280994 -1.62762638 0.31693557 1.33519988 -N 21.69346011 23.47440091 17.31438003 0.54286704 -0.18516219 0.13088391 -N 19.84881007 22.22436977 16.98652020 0.77794159 0.60336415 -0.94012668 -N 19.27262997 21.61851988 14.74799989 0.03686700 0.38702572 0.51679188 -N 13.13063994 28.48073006 15.27009984 0.70507033 0.04818395 0.42950319 -N 14.62837002 28.27177008 17.25619008 -1.67227545 1.29997348 -0.44908658 -N 16.81551797 27.39574003 16.56695008 -0.39220995 1.18800577 1.57192046 -N 16.34247991 26.87405006 14.40620008 -0.55236150 0.96411447 0.15678482 -N 13.44736007 27.42686999 13.22540013 1.73335055 0.14090296 2.25537302 -N 14.61891995 17.10507981 19.30390982 -1.53638788 -4.49921509 2.28174537 -N 14.00287996 15.93483019 21.15396003 0.61161594 -0.19856117 0.22873881 -N 17.00493097 28.05511994 24.14206010 0.82529830 -1.85676793 -1.21756806 -N 16.75339283 27.51945977 21.80240985 -1.01290136 0.19815179 -0.00881404 -N 14.63801007 28.53893993 20.85414010 1.95562680 -0.82810156 0.43783694 -N 13.89571003 29.58378988 22.76556996 -0.13604260 -1.00468736 -1.36882013 -N 15.33831017 28.98608019 25.44447297 -0.46960275 1.14962981 0.85878590 -N 18.77476005 28.20069015 26.67482313 -2.55014494 1.88831890 0.44392894 -N 21.02469008 28.44545004 26.32913146 -0.57133393 1.13825452 0.51049657 -O 22.63358995 29.19757022 17.50429015 0.18336615 1.39393690 -0.88956840 -O 17.26794312 30.78906997 18.08659015 -0.50769388 -0.36518903 0.34258806 -O 21.10713988 23.39935019 19.82726993 0.06612932 0.84256260 0.93202249 -O 17.85261282 21.16384987 16.47717012 -0.34165992 -0.36810888 0.75399494 -O 14.21229005 16.18239988 17.28880012 -0.30165423 -0.74671108 -0.07732140 -O 14.37544012 18.21063995 21.37965003 0.03214395 -0.58982662 -0.41714360 -O 17.22157683 29.97066009 26.90651390 4.06591161 -0.39596145 0.15562768 -O 19.96087991 26.42931011 26.10109605 0.88925399 -3.45891199 -0.53049402 -148 -Lattice="40.00958 0.0 0.0 0.0 40.28084 0.0 0.0 0.0 37.08714" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1164.72030123 stress="0.0002202467789249119 -9.556995652797883e-05 -0.00019328399627088105 -9.556995652797883e-05 -7.522097029466279e-05 -9.157924794005333e-05 -0.00019328399627088105 -9.157924794005333e-05 0.0004610158770330748" free_energy=-1164.72030123 dataset=MD22 pbc="T T T" -H 18.26666702 26.59559016 16.57666985 1.21883250 -0.75557145 0.49675203 -H 20.28863997 24.83536982 16.62372008 -0.16901004 0.92881030 0.75067657 -H 20.54039985 22.22041986 22.77068990 -0.43251901 0.45907430 0.76288472 -H 18.82223285 23.20089015 24.31974000 -0.47700016 -0.16140947 0.37794305 -H 16.61971987 25.38890993 24.58714013 1.04568252 -0.27293189 -1.09669900 -H 15.49086998 26.81091019 22.97053989 -2.10015182 0.83817970 0.77878502 -H 15.37964014 27.78084019 20.24931994 -0.22516426 -0.21275105 0.07362848 -H 16.27301005 27.63197992 18.06480803 0.72256900 -0.30586256 0.91800105 -H 18.94822901 14.01995985 12.54549986 -1.13514247 -0.69960029 1.32377279 -H 17.21077019 12.62514997 13.97719994 -0.36143471 0.03518685 0.42069526 -H 16.36016012 12.49999981 16.76589585 -0.12732096 0.13433094 1.12165183 -H 16.78771009 12.96361013 19.21901991 -2.35523899 -0.66303505 2.21672063 -H 18.49701337 14.52252013 20.92802017 1.07236194 0.44404672 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0.89626302 -C 12.70432004 19.40355106 17.97409398 -0.79786230 1.19813950 -0.77047254 -C 12.49999988 19.66129682 16.54827305 -0.61189694 -0.21864299 0.85702440 -C 12.73743994 21.04295020 16.29693485 -0.09734146 0.08062955 -1.77090978 -C 13.31640995 21.40666001 15.06267001 0.00857619 0.78072348 0.35186253 -C 14.31822985 22.46832993 15.09535006 0.57404652 0.24336606 0.34216156 -C 15.35449994 22.12332012 14.13931984 -0.00628937 -0.33790895 0.20056868 -C 14.95462002 20.81844990 13.51527992 -0.53004891 2.38165983 0.24939260 -C 13.65550005 20.42419803 14.02844002 0.20808191 0.57438445 0.99465216 -C 13.36542009 19.08023986 14.29467015 1.03958001 -0.20312401 0.80658938 -C 12.81152983 18.72449697 15.59567013 -0.57344917 -1.21227821 -0.66711137 -C 13.34200987 17.43631993 16.02418013 0.44225193 0.08768312 1.26680040 -C 14.37174984 17.05341995 15.09147994 1.32170199 0.03838613 -0.33667482 -C 14.42498985 18.09603981 14.08772010 0.70243585 0.35760030 -0.91022307 -C 15.68230986 18.53546919 13.62640007 0.62859413 -0.37786651 -1.43334232 -C 15.93387002 19.92169584 13.23186985 1.19203562 -1.42099167 0.67499332 -C 17.34736980 20.22285183 13.53019006 0.91248203 -1.08485926 0.47823955 -C 17.75799182 21.41130985 14.14594007 -0.96096367 0.37838820 0.27346968 -C 16.69731011 22.41931992 14.46529003 0.76238413 -0.97273666 0.18787730 -C 17.07675018 23.01588016 15.75732011 0.08068485 0.07201846 -1.20915136 -C 18.33188049 22.41760987 16.20588489 -0.44370613 -0.42526613 -0.22071947 -C 18.75011516 21.39082995 15.23936992 -0.99244769 1.27206432 -1.16145053 -C 19.36051606 20.20601894 15.60982005 -0.24349978 0.60639333 0.85412414 -148 -Lattice="39.92359 0.0 0.0 0.0 39.57888 0.0 0.0 0.0 35.51923" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1165.92774622 stress="-0.00046932514820029013 -0.00011966247510481712 4.103241125012427e-05 -0.00011966247510481712 -0.00015521745653473962 -0.00021554361455328508 4.103241125012427e-05 -0.00021554361455328508 -0.00016973402087481018" free_energy=-1165.92774622 dataset=MD22 pbc="T T T" -H 19.22733708 25.79187004 14.79942994 -0.09373439 0.25080368 0.10292636 -H 20.84239002 24.03864003 15.18026997 0.69747840 -0.57076282 -1.78226627 -H 20.42299990 21.70263992 21.79891014 0.29859707 -0.24013633 0.11209886 -H 18.71311486 22.85912015 23.01923012 -0.12678951 -0.07772067 -0.51310083 -H 16.26581995 24.53038981 22.25374987 0.23034439 0.34496885 0.07208620 -H 15.45632006 26.02063003 20.48592014 -3.14148850 0.69006979 0.34824912 -H 15.60357981 26.92578991 18.15216998 0.57478849 0.07254823 -0.87451870 -H 17.08222982 27.07887983 16.01856997 0.08247194 -0.29627737 0.34885835 -H 17.44947015 14.30783003 13.03508998 0.17186391 0.45535332 -0.57280118 -H 16.35520008 12.95502985 14.59445983 -0.80515366 -0.17410272 -0.25247868 -H 16.15516014 12.50000017 17.37494600 -0.35295259 -0.47828973 -0.61723858 -H 17.20866982 13.07204006 19.36570010 -0.08832767 -0.24767807 -0.69138702 -H 19.22883901 14.07355987 20.64950004 0.02714719 0.37055389 -0.04517611 -H 21.22073990 15.39918005 20.29423990 0.87021668 1.33297167 1.74064205 -H 21.29568007 17.07272985 13.80873006 0.40606865 2.24097018 -1.02102710 -H 19.44735798 15.85271997 12.49999988 -0.22193283 -0.00368572 -0.21631204 -H 22.29654012 21.19976017 20.77906993 0.05560695 -0.01616690 -0.24297787 -H 22.78068990 22.70293001 16.03473015 -0.23177173 -0.01032305 0.41445795 -H 22.93177993 16.63088983 19.57753004 0.07101679 1.01999931 -0.73216652 -H 22.78655987 18.03447011 14.63347984 -0.01439703 -0.74880537 1.79540668 -H 25.35769016 22.87081017 16.82219716 -0.08036415 -0.50000631 -0.86999396 -H 27.08804004 22.33658988 14.83297998 0.41782055 0.61741478 0.31833822 -H 27.42358983 20.05914988 14.35432994 -0.68001288 -0.34163835 -0.25411145 -H 25.80928984 18.26448000 14.99100007 -0.32512715 0.41966221 0.05327520 -H 25.11245991 21.45127010 20.84142003 -0.04806888 -0.92872243 -0.28779886 -H 26.90711990 20.05908616 21.86466014 0.72760261 0.54462555 0.96482539 -H 27.30378991 17.72827009 20.95438007 -0.25787452 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0.85808992 -C 17.40339993 13.11511019 14.73339010 0.02709218 0.26987396 -0.46077104 -C 17.95935708 12.72483987 15.97368006 -1.20699322 -0.06691813 1.95724795 -C 20.84490002 14.93560014 19.45169002 -2.09817906 -0.96581486 -0.16282146 -C 19.65138989 14.20738991 19.64853014 2.05770566 -0.08542202 0.92191633 -C 19.13996391 13.43516005 18.60436991 -2.19679883 -0.08465065 0.86364688 -C 17.81652405 12.99663002 18.43213006 -1.66932196 -0.88475810 2.27370195 -C 17.23043018 12.57075019 17.27009217 0.29626090 0.82103934 -0.95162484 -C 18.42995360 22.11639990 17.71026600 0.51514466 -0.55475840 -0.46389244 -C 17.38851003 22.43647985 18.64476984 0.20873044 -0.13411442 -0.00665880 -C 17.34570994 21.39973998 19.65729984 1.40040954 0.29666091 -0.07570502 -C 18.47849749 20.47291303 19.45993013 -0.37450689 0.17234808 -2.48198960 -C 19.11426709 20.89371015 18.14130997 -0.90979947 0.66498826 1.52876160 -C 19.53082983 19.97100297 17.20323432 -0.28121516 0.14394906 -1.46271539 -C 19.25640385 18.56578491 17.41424199 0.42686314 -0.17475797 -0.97333538 -C 18.66282790 18.09959993 18.59639016 0.02726657 0.05195600 -0.88515325 -C 18.23255820 19.09865991 19.55936018 -0.50953763 -0.58474199 0.34317822 -C 16.92647991 18.63289486 19.98093010 -0.01747215 1.49003058 1.74188225 -C 15.92461019 19.55573067 20.31108987 0.02417578 0.17880684 0.05019339 -C 16.12277013 20.98670983 20.13323017 0.26514812 -0.15916024 0.17597063 -C 14.90906984 21.62296011 19.64801014 -0.00132391 -1.54805682 1.31229583 -C 14.96300981 22.60030989 18.67537996 -0.98414565 0.27026059 0.65735275 -C 16.21312999 23.02992003 18.17934006 0.70506996 0.29952832 -0.03516647 -C 16.04370985 23.33278000 16.79258514 -0.37910244 0.26110478 -1.02231019 -C 14.64772004 23.10763989 16.40976989 -0.01036943 -0.31831576 0.97025357 -C 13.97820982 22.64545990 17.61940284 -0.22976884 -0.09059669 0.29514058 -C 12.99647996 21.65211985 17.59795491 0.03415447 -0.83888214 -0.92322426 -C 12.96636999 20.56191010 18.61616017 0.11405496 0.42066440 -0.97420860 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1.89995104 0.38242721 -0.89495891 -C 15.97655997 16.23166004 16.82096607 0.38494951 -0.01352522 0.40962393 -C 14.97833008 16.60139011 17.68704495 -1.06572441 0.27851357 2.13179324 -C 13.70300015 17.19097017 17.27417901 0.64372122 -0.92785663 0.98177047 -C 13.23957989 18.10977012 18.31085995 -0.23773422 -0.11452057 -1.37116352 -C 12.64806998 19.32086604 17.90639502 0.13101947 0.06120702 0.62288724 -C 12.50000017 19.58457220 16.50607495 -0.62934940 1.42869195 -0.44072154 -C 12.70839014 21.06887004 16.26423588 -0.69467612 -2.21174236 1.75181004 -C 13.34693003 21.44533010 15.10370010 0.22097650 0.45030969 -0.22126141 -C 14.33850984 22.49730982 15.20798988 0.90453249 0.08576922 -1.61725777 -C 15.42877996 22.21623011 14.21890009 -2.42720764 -1.08005417 0.05921938 -C 15.01311990 20.96882017 13.52176985 0.95868584 -1.19183575 0.68600929 -C 13.74878013 20.46975899 14.08085993 0.49995796 0.64291178 0.54185070 -C 13.54134993 19.09908301 14.32649992 -0.41794885 0.32629010 -0.10065925 -C 12.83036988 18.63073583 15.54653006 1.31155391 0.60881521 -1.09596015 -C 13.51393001 17.41534996 15.94125988 -0.15984152 0.01545346 -1.05478862 -C 14.58921002 17.08406009 14.97910006 -1.90765190 0.61399525 0.26937057 -C 14.57129990 18.14981009 13.97802999 0.41342914 -0.66845813 0.58676142 -C 15.81375995 18.57514096 13.50274007 0.32814884 0.47409162 -0.01913845 -C 16.02235991 19.98026720 13.29464000 0.78245228 1.44643043 -0.74521886 -C 17.46697984 20.30179810 13.51458005 -0.45644508 -1.16466961 1.32853283 -C 17.79750485 21.47559013 14.21382013 -0.64120419 0.22434458 -0.24329417 -C 16.73259019 22.42657009 14.57034014 0.92561234 0.44425184 0.15295795 -C 17.03734013 23.02142997 15.87362984 0.68662711 -0.83501535 -0.27639940 -C 18.23620083 22.35262012 16.34048004 0.29004963 0.88506772 0.12295757 -C 18.75047296 21.48097009 15.29847015 0.26344213 -1.22394400 1.02361146 -C 19.35069299 20.26686697 15.72930988 -0.30437135 -0.14096029 0.71602472 -148 -Lattice="39.19852 0.0 0.0 0.0 40.69175 0.0 0.0 0.0 36.68721" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1165.01022977 stress="-4.006931518445485e-05 7.765600145748926e-05 -8.100695536001171e-05 7.765600145748926e-05 0.00018587903863638756 1.5801160540814204e-05 -8.100695536001171e-05 1.5801160540814204e-05 0.00016001692115066968" free_energy=-1165.01022977 dataset=MD22 pbc="T T T" -H 18.83020581 26.77502989 16.26484018 0.96805520 0.57643941 1.45120131 -H 20.86589001 25.44001984 16.76387905 -0.26959661 0.40979390 -0.61825066 -H 20.20211011 22.71974990 23.31783010 0.30369477 0.54676548 -0.37017111 -H 18.28170719 23.60210981 24.18720985 -0.44480052 -0.46980061 0.52073599 -H 15.83395013 25.25043983 23.63813989 -0.11038816 -0.56415285 0.21774183 -H 14.66475000 26.53558010 21.94004009 1.96711824 0.08875563 0.00371596 -H 15.09136983 27.99763997 19.37273003 0.18228785 -0.31778809 0.19451066 -H 16.65673020 28.19175020 17.44133590 0.00985224 -0.50414125 0.32073308 -H 17.52989212 15.67630991 12.89510013 -0.03639457 -0.97077724 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16.89319992 19.29850989 -2.40744984 -0.47849066 0.85688478 -C 17.63779086 16.93392011 18.50733004 0.30526844 -0.04843418 -1.13977472 -C 17.54712098 16.63892014 17.12510400 0.89391171 0.47579764 1.71343200 -C 18.35499609 17.44120018 16.24860993 0.44506252 0.96069743 -1.26654491 -C 19.17179103 18.53129020 16.65999216 0.02960740 -0.51319754 1.07302496 -C 19.23686909 19.81064191 15.99736983 -0.77430948 -0.65462763 -1.16604900 -C 18.44855685 19.97691092 14.83693991 -0.27958997 -1.40399830 -0.33041532 -C 17.67463698 18.83212113 14.30033007 -0.49004419 -1.32946860 1.11245240 -C 17.62244998 17.59182988 15.00209008 -0.47369550 0.41340688 0.07111631 -C 16.32827994 16.86974987 15.17050996 1.00412615 -0.37570421 0.96327432 -C 16.28783019 16.31887015 16.52691899 1.28167316 -0.50962551 -0.30936568 -C 15.15758988 16.20589005 17.32677291 -0.31876510 0.01491544 -0.64166298 -C 13.94475014 16.74752998 16.74567593 -0.17562381 -0.15606199 0.29635155 -C 13.25438017 17.39834986 17.80156085 -0.62398693 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19.29369791 13.81860005 0.64499905 0.27056029 -0.50708449 -C 16.43526010 20.72357013 13.91157997 -0.59346847 0.86284341 0.56080930 -C 17.62531796 21.12863986 14.63560994 1.04254558 -0.78255737 -1.26682696 -C 17.69351316 22.13764005 15.56185014 0.65464653 0.30083824 -0.51906785 -C 16.51733001 22.87145992 15.88871991 0.87468725 0.51897698 -0.50862135 -C 16.62786996 23.31537014 17.26280053 -1.63920140 -1.12185679 -0.20268471 -C 17.82894008 22.71388988 17.80398199 0.38532021 -0.28802587 -0.60742071 -C 18.54706419 22.01050985 16.69824606 -0.36551548 0.78688838 1.83328764 -C 19.26134894 20.84353013 16.99092391 0.06846776 0.88478354 -0.69834139 -148 -Lattice="38.99928 0.0 0.0 0.0 37.68131 0.0 0.0 0.0 39.66091" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1165.53106801 stress="3.5331972308854704e-05 0.0001640613067170778 8.561185965346975e-05 0.0001640613067170778 2.534549529235023e-05 -0.0001221479563859081 8.561185965346975e-05 -0.0001221479563859081 -6.833748450612768e-05" free_energy=-1165.53106801 dataset=MD22 pbc="T T T" -H 16.68565007 24.95546004 20.40673001 0.03745223 -0.91895886 1.31275266 -H 18.84900682 24.04652995 20.35018981 -0.41808035 -0.35421672 0.88733528 -H 19.00197604 19.55517893 26.31083987 -0.05767075 0.80788373 -0.48366581 -H 16.73969995 19.55415588 27.16091000 0.46170317 1.02064835 -0.61745844 -H 14.12792987 20.91794008 26.91314988 0.30395713 -0.30653678 -0.07188508 -H 12.87571018 22.23515999 25.36180982 -0.00698983 0.41707235 0.50281492 -H 12.91236014 24.44691987 23.48377015 -1.28806479 -0.29982233 0.30283152 -H 14.11534987 25.18131014 21.67315006 0.93688945 -0.05320805 0.40464533 -H 20.23521985 16.89851017 12.50000000 0.10598358 0.41751620 0.13932772 -H 18.60791483 15.11239987 13.05585003 1.17543682 0.32096072 0.59338677 -H 17.81861503 13.20640008 14.75301017 0.23807222 0.47475727 0.32083901 -H 17.97450491 12.49999986 17.07063987 -0.57445886 -0.81203509 0.34744809 -H 19.02598516 13.08226013 19.35006699 -0.23330458 -0.03642005 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0.22661964 -1.15810274 1.02462292 -C 22.06089009 14.60850384 26.96501399 -1.10955676 0.55175917 -0.01530250 -C 22.77295002 15.94262987 26.98521387 0.78101934 1.58915230 0.41710051 -C 23.04243003 16.70809013 28.24051408 -0.13687673 -1.58542052 -1.19872000 -C 23.24986006 18.15533009 28.14621376 -0.77320485 2.19517864 1.23998255 -C 23.17736999 18.98175986 29.37421405 0.05024784 -0.76251989 0.98405997 -C 22.65717005 20.46022006 29.42851388 -1.63838306 0.51973986 -1.15205331 -C 22.15281996 21.09860999 28.17781375 -0.26154648 -0.31258357 0.47380345 -C 20.96217010 22.14952999 28.14131422 -0.43955087 0.07411344 0.91688219 -C 20.27719995 22.56758994 29.37351419 0.29467674 -2.09803927 -0.84581805 -C 18.73248990 22.78105995 29.28251407 0.61764548 0.55259591 0.39343815 -C 17.98799985 22.70958990 28.05431415 -1.47395645 0.66832906 0.37991975 -C 16.45183493 22.47240004 28.04221419 0.00673667 0.78706496 -0.74658914 -C 15.70173301 22.41793003 29.26541419 -0.03007793 -2.41681079 -0.56623764 -C 14.40796011 21.47211001 29.23501427 0.49936292 0.15257726 1.84294664 -C 14.02188015 20.87773986 28.01781406 -2.34249163 -1.24656762 -0.25282851 -C 13.08496009 19.57161001 28.00261410 2.20944244 0.36457759 -1.11561266 -C 12.94728000 18.83034004 29.21371414 -1.25406199 1.04327271 0.50404936 -C 12.86316986 17.35240993 29.19691427 -0.25146150 0.43910546 -1.65305202 -C 12.99933010 16.65925997 27.93081399 0.27392352 -1.44324883 0.96984363 -C 13.59360001 15.27951992 27.97091373 0.07312526 -1.47817826 1.63809724 -C 13.95991002 14.54082998 29.21571388 -0.00491244 1.86460194 1.10725177 -C 15.11463798 13.53021514 29.25351386 0.42350184 0.84689388 -0.03170553 -C 15.85710431 13.27206983 28.03801394 -0.42194351 -0.63282888 -0.17552627 -C 17.32051016 12.76355992 28.11691409 -1.48725467 0.46793672 -2.26548585 -C 18.02111005 12.76862008 29.31451390 0.57428446 -0.84986719 2.46113860 -C 19.53828006 12.91976210 29.37461388 -1.10500055 -0.71434426 -0.53960049 -C 20.26237006 13.10900194 28.16211414 0.48218805 1.40414895 0.07985474 -C 21.37232998 14.11006501 28.19091415 2.90090910 0.35233849 -1.49842972 -C 22.00984017 14.67367098 29.36441384 -1.38692815 -2.04614899 2.49335159 -C 22.73021001 15.95568997 29.50671418 1.76301950 1.14212932 -3.02861654 -C 23.19934995 16.71851018 30.60381424 -0.42442661 0.84595457 0.57364460 -C 23.39206985 18.13406988 30.55101393 -0.18955032 -0.01996796 0.01483701 -C 22.00100985 21.09907001 30.55271422 1.40375218 0.53294099 0.55433849 -C 20.95826006 22.05093994 30.56411377 -0.01367434 1.67761578 -1.35995312 -C 17.91054995 22.93140989 30.42721375 0.33725347 -0.28412726 1.19224760 -C 16.51729288 22.62539003 30.41921422 -0.26691852 0.47580829 0.92011038 -C 13.76307005 20.86457015 30.44361378 0.24445269 0.41576390 -1.99192520 -C 12.99913984 19.64995009 30.40441410 1.77319544 0.69865201 0.63979169 -C 12.94362998 16.56808010 30.34991407 -1.17318127 0.29707835 -0.85209043 -C 13.48020987 15.31564003 30.41671426 0.02734147 -2.80382466 -0.23783789 -C 15.84054669 13.16464786 30.47561417 0.22853684 -1.21870489 -0.87176077 -C 17.20332003 12.74604991 30.52661381 -0.56654329 0.22850014 -2.09868976 -C 20.28617988 13.16632116 30.53751426 2.10175884 0.53302485 -0.35620800 -C 21.49455008 13.95252951 30.52331418 -0.42582645 -0.70932340 0.30986030 +Lattice="32.21590857 0.0 0.0 0.0 28.8726966 0.0 0.0 0.0 31.79918508" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-145.0515849 stress="3.0190404336225855e-05 -5.2673343815154e-07 7.373450496426069e-06 -5.2673343815154e-07 2.9184809834918296e-05 -2.3727096942045207e-07 7.373450496426069e-06 -2.3727096942045207e-07 5.4070012553762015e-05" free_energy=-145.0515849 dataset=MAD index=29 pbc="T T T" +C 13.25455550 15.38641882 14.00240578 0.09042458 -0.06275403 -0.03841029 +C 14.32902693 14.42484426 13.54286685 -0.05417153 -0.10908960 -0.20867383 +C 15.54515718 14.25217226 14.40566746 0.02698077 0.05918589 0.08873415 +C 15.60286296 13.30457699 17.82685306 0.08523439 0.05712696 -0.01194206 +C 16.62608435 13.30713569 13.96872949 -0.08718929 0.05821020 0.01358776 +C 16.67967616 14.25455425 17.39125097 -0.02573252 0.06022740 -0.09231817 +C 17.89343178 14.43225415 18.25598974 0.05460059 -0.11754353 0.22291060 +C 18.96398317 15.39892560 17.79889427 -0.08701179 -0.06280964 0.03774282 +H 12.49999997 15.48329740 13.21464234 0.01502740 0.00792887 0.01915191 +H 12.78592325 15.00747738 14.92335056 -0.01101527 0.01674859 -0.02619043 +H 13.68906693 16.36291998 14.25617122 -0.04166101 0.00289940 -0.01651169 +H 14.87690581 13.83355887 18.46630765 0.00051085 -0.01494506 -0.01847556 +H 15.06404094 12.89602199 16.96317670 -0.00075301 -0.02510277 0.06638676 +H 16.03860600 12.50000004 18.43029380 -0.02020240 0.00014100 0.00104326 +H 16.19496333 12.50333657 13.36097456 0.01749625 0.00212090 -0.00062300 +H 17.16448048 12.89676892 14.83190565 -0.00127100 -0.02314123 -0.06569786 +H 17.35200735 13.84137644 13.33366065 -0.00004796 -0.01418461 0.01758067 +H 18.52456527 16.37269656 17.54326284 0.04348167 0.00535365 0.01647825 +H 19.43711503 15.02187504 16.87944182 0.01055226 0.01701926 0.02658784 +H 19.71590860 15.50024509 18.58862162 -0.01505092 0.00887187 -0.01989800 +N 15.57935308 14.95338034 15.50231451 0.16180030 -0.13854634 -0.11013303 +N 16.64353152 14.95564049 16.29445447 -0.16194558 -0.14015455 0.11318038 +O 14.23011604 13.76752874 12.49999986 0.03685613 0.20168669 0.32632993 +O 17.99315194 13.77505037 19.29918522 -0.03691291 0.21075069 -0.34084040 +30 +Lattice="36.74993965 0.0 0.0 0.0 31.79169444 0.0 0.0 0.0 33.57884555" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-202.55621419 stress="6.527316566870229e-05 -6.084635035513308e-06 -1.233094388191437e-05 -6.084635035513308e-06 8.28811245127863e-05 -1.700379324371677e-05 -1.233094388191437e-05 -1.700379324371677e-05 2.902530806920635e-05" free_energy=-202.55621419 dataset=MAD index=30 pbc="T T T" +C 13.54600791 13.45015381 20.11514182 0.10020872 0.12979914 -0.12382177 +C 15.50519203 14.42252155 19.19821436 -0.03040109 -0.18851429 0.13950450 +C 15.54861171 16.87728989 18.66727740 0.12000477 0.01829692 -0.07425470 +C 16.04847410 15.60164656 18.46407670 -0.01336996 0.01259777 0.01424600 +C 17.21667016 15.62594241 17.63601431 0.02588012 0.01218048 -0.02414583 +C 17.58079481 16.92490558 17.28565868 -0.01540279 0.03021025 0.00535458 +C 17.96847213 14.47525793 17.06326229 -0.05794406 -0.24321036 -0.00699577 +C 18.78146532 17.31634464 16.51560945 0.05764118 0.24677354 0.00695498 +C 19.16910295 14.86669920 16.29320702 0.01801053 -0.02705121 -0.00647933 +C 19.53324891 16.16573868 15.94286616 -0.02630258 -0.01612512 0.02470208 +C 20.70146775 16.18999192 15.11486254 0.01253136 -0.01456126 -0.01653402 +C 21.20133529 14.91439597 14.91154934 -0.12083154 -0.02030873 0.07636364 +C 21.24471455 17.36868648 14.38046766 0.01629217 0.22227407 -0.14885764 +C 23.20391006 18.34150025 13.46373227 -0.10141168 -0.12855095 0.12370229 +H 12.49999989 13.74106244 20.24942127 0.00535536 -0.01833236 -0.00869666 +H 13.62518014 12.49999989 19.57149863 -0.02749352 -0.00546051 0.02761993 +H 14.06305567 13.35666620 21.07884562 -0.03049515 0.01360610 -0.01860572 +H 14.66676273 17.13548709 19.24600713 0.01496576 0.02575314 0.01401445 +H 22.08316626 14.65612851 14.33287637 -0.01423472 -0.02544770 -0.01474546 +H 22.68680790 18.43494876 12.49999993 0.03079311 -0.01418665 0.02031577 +H 23.12475620 19.29169455 14.00732073 0.02762663 0.00551388 -0.02814013 +H 24.24993976 18.05060243 13.32940682 -0.00623839 0.01790192 0.00926821 +O 14.14161969 14.51651592 19.32163307 0.21524760 -0.18127456 0.10905335 +O 16.17848988 13.53093842 19.69349125 -0.24141283 0.29810798 -0.14496786 +O 17.59930502 13.29661742 17.14492772 0.14792143 0.34534845 -0.03891084 +O 19.15066036 18.49501598 16.43387485 -0.14912956 -0.34788672 0.03966606 +O 20.57125867 18.26074966 13.88512530 0.25722467 -0.32358471 0.15576268 +O 22.60827549 17.27533462 14.25753115 -0.21419338 0.17741833 -0.11157160 +S 16.49885490 18.09916806 17.93371965 0.02932169 -0.20995618 -0.00240956 +S 20.25116817 13.69253751 15.64516552 -0.03016383 0.20866933 0.00260836 +12 +Lattice="28.94146232 0.0 0.0 0.0 28.08646509 0.0 0.0 0.0 30.95128321" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-77.28310317 stress="3.565053893463979e-05 1.9750856172273515e-05 -1.6289933120462124e-05 1.9750856172273515e-05 2.207893907622797e-05 -7.161033216344883e-06 -1.6289933120462124e-05 -7.161033216344883e-06 5.3560774065690325e-05" free_energy=-77.28310317 dataset=MAD index=31 pbc="T T T" +C 13.33883028 13.06993261 14.26556157 -0.21948340 -0.18046335 -0.03174102 +C 14.40811833 13.95570192 14.81428047 -0.07183691 -0.07167294 0.01105086 +C 14.53334978 14.13077834 16.13699315 0.07183691 0.07167294 -0.01105086 +C 15.60266706 15.01654034 16.68570895 0.21948340 0.18046335 0.03174102 +H 13.83458971 13.61530267 16.80196909 -0.00458306 0.00191192 0.02594299 +H 14.07337501 13.42463208 12.50000009 -0.06704569 -0.04011333 0.04285569 +H 14.86814345 14.66176925 18.45128312 0.06704569 0.04011333 -0.04285569 +H 15.10687637 14.47118124 14.14930081 0.00458306 -0.00191192 -0.02594299 +O 12.49999991 12.50000009 14.94517159 0.28643120 0.19397574 -0.24557286 +O 13.34074591 12.91359071 12.89822673 0.05851256 0.07563105 0.24905030 +O 15.60075461 15.17283366 18.05305988 -0.05851256 -0.07563105 -0.24905030 +O 16.44146241 15.58646500 16.00612927 -0.28643120 -0.19397574 0.24557286 +15 +Lattice="28.87987236 0.0 0.0 0.0 30.90867959 0.0 0.0 0.0 29.6937324" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-100.1831125 stress="4.6880536780330476e-05 -9.83050170344865e-06 -1.571356096023243e-05 -9.83050170344865e-06 6.512265167613161e-05 -1.1984228049971555e-05 -1.571356096023243e-05 -1.1984228049971555e-05 3.954599585179517e-05" free_energy=-100.1831125 dataset=MAD index=32 pbc="T T T" +C 14.52114349 14.81790381 15.00468067 0.02358416 -0.01963009 0.02465343 +H 14.53612406 17.99553027 14.45693820 -0.04829825 -0.07292148 -0.02634037 +H 15.70088252 13.07637775 14.84105722 -0.00910977 0.09918040 -0.01421066 +N 13.17510723 17.26467878 13.10250344 0.02651825 0.00365824 0.04571093 +N 13.44085057 13.37563497 16.42165400 0.01930291 0.01487349 -0.02166516 +N 13.49937448 14.64597675 15.81435927 0.24582304 -0.09826185 -0.10427021 +N 14.00084689 17.12366627 14.37500666 0.07251343 -0.06259540 -0.12253238 +N 14.79066461 16.02379729 14.36240138 -0.04606313 -0.02009892 0.01867220 +N 15.56376031 14.04803722 14.55816117 -0.09845633 0.12990750 0.00956590 +N 15.92315011 15.91444331 13.55757057 -0.01495714 -0.21745784 0.10210382 +N 16.37987229 14.73288392 13.70038941 -0.16825365 0.12262522 0.08514680 +O 12.50000007 13.21175127 17.19373231 0.05379241 0.02105396 -0.06504251 +O 12.79989299 18.40867948 12.89950194 0.02568277 -0.07603916 0.04852255 +O 12.94554170 16.23198579 12.50000009 0.00495683 0.05466590 0.03895260 +O 14.31519419 12.50000011 16.16956252 -0.08703553 0.12104004 -0.01926696 +11 +Lattice="26.68551634 0.0 0.0 0.0 27.42782516 0.0 0.0 0.0 30.45397558" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-78.87001383 stress="2.4283714725891475e-05 -2.8178310314787487e-05 -4.2898329127834444e-06 -2.8178310314787487e-05 4.826686333831692e-05 -3.258835469333545e-06 -4.2898329127834444e-06 -3.258835469333545e-06 8.568519114418974e-05" free_energy=-78.87001383 dataset=MAD index=33 pbc="T T T" +C 12.86641263 14.28185864 15.69912856 -0.04181482 0.08427191 0.05075395 +C 13.01154208 14.34884397 13.45648897 -0.02506615 0.00584369 0.24904758 +C 13.66592831 13.06877530 15.70849712 0.07008581 -0.07079158 0.06204246 +C 13.81338660 13.15996733 13.46756508 -0.00984821 -0.03296096 0.21706628 +H 12.77198993 14.82068649 12.49999995 0.00132548 0.01829874 -0.01498022 +H 14.18551640 12.75869249 12.52113775 -0.01812761 -0.01710816 -0.01993259 +N 12.49999994 14.70430940 16.93600369 0.16038214 -0.25114086 -0.07022687 +N 12.52884272 14.92782506 14.54945657 0.15241912 -0.22728251 -0.03585595 +N 13.89696884 12.57529277 16.95192624 -0.15873557 0.25980816 -0.07928066 +N 14.14713248 12.50000010 14.56966461 -0.12847112 0.23051297 -0.02653886 +S 13.14533258 13.61236929 17.95397563 -0.00214908 0.00054861 -0.33209513 +21 +Lattice="30.07486532 0.0 0.0 0.0 29.08916044 0.0 0.0 0.0 30.37038358" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-121.15799818 stress="3.1579427226154665e-05 1.3676195068343368e-05 -8.998670816205685e-06 1.3676195068343368e-05 2.1311957468802932e-05 1.5806060125478024e-06 -8.998670816205685e-06 1.5806060125478024e-06 3.375233997173054e-05" free_energy=-121.15799818 dataset=MAD index=34 pbc="T T T" +C 13.36420971 15.64096086 16.34826086 0.08499309 -0.02502294 -0.02955053 +C 13.57617946 13.50803424 14.05526167 -0.20824209 -0.18612679 -0.02900893 +C 14.62081006 14.49518799 14.44882357 -0.03064656 -0.01095733 0.00546470 +C 14.65367828 14.91963520 15.90797533 -0.12175177 -0.08648472 0.04151532 +C 14.96286684 13.73446048 16.84568370 0.00440085 0.07997291 -0.05420850 +C 15.48748437 14.94170457 13.50927536 0.04784843 0.02293962 0.04831255 +C 16.60947745 15.91786232 13.69051974 -0.09054737 -0.07278280 -0.03316092 +H 12.50000003 14.97170364 16.25372241 -0.00939960 0.04350199 0.02515570 +H 12.87626818 12.50000000 12.62133221 0.05317262 0.05204682 0.02218773 +H 13.18245316 16.54089745 15.74347749 -0.01213484 -0.00393475 0.00340832 +H 13.45436543 15.94694450 17.40113949 -0.02365101 0.02236479 -0.01659391 +H 14.13437438 13.01545120 16.84560930 0.02714914 -0.01510402 0.02012972 +H 15.10422021 14.10832979 17.87038348 0.01306483 -0.05014738 0.00699608 +H 15.48383148 15.63240690 16.01304168 0.00853872 0.01993031 -0.01034538 +H 15.37854419 14.54076692 12.50000010 -0.00742234 -0.01626823 -0.01700552 +H 15.88070091 13.21421452 16.53612294 -0.00053991 -0.00977267 0.03940859 +H 16.51636326 16.52489754 14.59915454 0.04038835 -0.00433410 -0.02714306 +H 16.67028371 16.58916044 12.82064210 0.00672125 0.00435818 0.03603792 +H 17.57486529 15.38320123 13.73646406 -0.02585565 0.03041944 -0.00879786 +O 12.73196175 13.02316564 14.81035414 0.29245328 0.16196040 -0.28314531 +O 13.60947715 13.14294230 12.72094312 -0.04853943 0.04344127 0.26034330 +21 +Lattice="30.07486532 0.0 0.0 0.0 29.08916044 0.0 0.0 0.0 30.37038358" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-121.15799818 stress="3.1579427226154665e-05 1.3676195068343368e-05 -8.998670816205685e-06 1.3676195068343368e-05 2.1311957468802932e-05 1.5806060125478024e-06 -8.998670816205685e-06 1.5806060125478024e-06 3.375234621323967e-05" free_energy=-121.15799818 dataset=MAD index=35 pbc="T T T" +C 13.36420971 15.64096086 16.34826086 0.08499309 -0.02502294 -0.02955053 +C 13.57617946 13.50803424 14.05526167 -0.20824209 -0.18612679 -0.02900893 +C 14.62081006 14.49518799 14.44882357 -0.03064656 -0.01095733 0.00546470 +C 14.65367828 14.91963520 15.90797533 -0.12175176 -0.08648472 0.04151532 +C 14.96286684 13.73446048 16.84568370 0.00440085 0.07997291 -0.05420850 +C 15.48748437 14.94170457 13.50927536 0.04784843 0.02293962 0.04831255 +C 16.60947745 15.91786232 13.69051974 -0.09054737 -0.07278280 -0.03316092 +H 12.50000003 14.97170364 16.25372241 -0.00939960 0.04350199 0.02515569 +H 12.87626818 12.50000000 12.62133221 0.05317262 0.05204682 0.02218773 +H 13.18245316 16.54089745 15.74347749 -0.01213484 -0.00393475 0.00340832 +H 13.45436543 15.94694450 17.40113949 -0.02365101 0.02236479 -0.01659391 +H 14.13437438 13.01545120 16.84560930 0.02714914 -0.01510402 0.02012972 +H 15.10422021 14.10832979 17.87038348 0.01306483 -0.05014738 0.00699608 +H 15.48383148 15.63240690 16.01304168 0.00853872 0.01993031 -0.01034538 +H 15.37854419 14.54076692 12.50000010 -0.00742234 -0.01626823 -0.01700552 +H 15.88070091 13.21421452 16.53612294 -0.00053991 -0.00977267 0.03940859 +H 16.51636326 16.52489754 14.59915454 0.04038835 -0.00433410 -0.02714306 +H 16.67028371 16.58916044 12.82064210 0.00672125 0.00435818 0.03603792 +H 17.57486529 15.38320123 13.73646406 -0.02585565 0.03041944 -0.00879786 +O 12.73196175 13.02316564 14.81035414 0.29245328 0.16196040 -0.28314531 +O 13.60947715 13.14294230 12.72094312 -0.04853943 0.04344127 0.26034330 +3 +Lattice="26.00670571 0.0 0.0 0.0 25.65467537 0.0 0.0 0.0 26.15226433" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-14.23204336 stress="6.187226721015451e-06 -4.813826328428722e-07 -2.786877515270756e-06 -4.813826328428722e-07 6.367250568733303e-06 -6.717112121275563e-07 -2.786877515270756e-06 -6.717112121275563e-07 6.7017892163715194e-06" free_energy=-14.23204336 dataset=MAD index=36 pbc="T T T" +H 12.50000009 12.49999993 13.65226446 0.03102119 0.05030821 -0.05436968 +H 13.50670562 12.67049603 12.49999987 -0.05938168 0.03805900 0.04781746 +O 12.83828023 13.15467544 13.01625656 0.02836048 -0.08836722 0.00655222 +3 +Lattice="25.52016102 0.0 0.0 0.0 25.46294928 0.0 0.0 0.0 26.52309069" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-14.23203302 stress="5.134983180501046e-06 1.5129979856962348e-06 5.741626659991269e-07 1.5129979856962348e-06 5.1229557924154684e-06 -5.163350839478185e-07 5.741626659991269e-07 -5.163350839478185e-07 9.264421791767542e-06" free_energy=-14.23203302 dataset=MAD index=37 pbc="T T T" +H 12.80728668 12.96294940 12.50000004 -0.02400699 -0.03763869 0.07272417 +H 13.02016106 12.89141201 14.02309065 -0.04053733 -0.02898649 -0.06270715 +O 12.49999996 12.49999988 13.29937205 0.06454432 0.06662518 -0.01001701 +3 +Lattice="26.09881854 0.0 0.0 0.0 25.94734346 0.0 0.0 0.0 25.53200653" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-14.23200931 stress="7.86104967235832e-06 -1.3789366111813883e-06 4.195604849509985e-07 -1.3789366111813883e-06 6.7870295065037064e-06 -2.075900969232268e-06 4.195604849509985e-07 -2.075900969232268e-06 4.847162228670065e-06" free_energy=-14.23200931 dataset=MAD index=38 pbc="T T T" +H 12.49999991 13.44734334 12.51685939 0.07805540 -0.01585980 0.00162546 +H 13.59881863 12.50000012 13.03200643 -0.01701463 0.06984744 -0.04567055 +O 13.46263343 13.30384415 12.50000010 -0.06104077 -0.05398764 0.04404509 +3 +Lattice="25.24712862 0.0 0.0 0.0 26.25672996 0.0 0.0 0.0 25.89763576" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-14.23199298 stress="3.7694907799768096e-06 -3.266431385939744e-07 1.0118484934516903e-06 -3.266431385939744e-07 8.620847302779468e-06 -1.2212074340611923e-06 1.0118484934516903e-06 -1.2212074340611923e-06 7.195966942922452e-06" free_energy=-14.23199298 dataset=MAD index=39 pbc="T T T" +H 12.50000007 13.75673001 12.49999994 0.02000134 -0.02829778 0.07240920 +H 12.73359837 12.49999995 13.35807925 -0.00015425 0.08489087 -0.00131233 +O 12.74712855 13.47262274 13.39763582 -0.01984709 -0.05659309 -0.07109687 +12 +Lattice="29.72102259 0.0 0.0 0.0 29.60716229 0.0 0.0 0.0 29.11575817" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-68.45871899 stress="2.011222082613478e-05 1.2751284555506105e-05 9.190478633153202e-06 1.2751284555506105e-05 3.970509816092306e-05 -2.0175515970180358e-05 9.190478633153202e-06 -2.0175515970180358e-05 5.2746038671943156e-05" free_energy=-68.45871899 dataset=MAD index=40 pbc="T T T" +C 13.15068999 13.37320170 13.38132032 0.08746743 0.10524465 0.02096071 +C 15.01051508 14.87913152 14.68140036 -0.01102839 -0.06236536 0.03966383 +C 15.91934858 16.11729061 14.70457272 0.08813938 0.18941764 -0.11276630 +H 12.55982209 13.42328517 14.30571624 -0.02322836 -0.00450210 -0.04208021 +H 12.49999992 13.31193086 12.50000001 0.01154082 -0.00174537 0.02271661 +H 13.81427364 12.50000003 13.43613802 -0.02409589 0.00877974 -0.02155516 +H 16.50158490 15.63189391 16.61575816 -0.00426081 0.07008035 -0.09062125 +H 17.22102267 17.10716226 15.93835559 -0.04966646 -0.08426647 0.00335446 +N 16.59156886 16.31566718 15.86565558 -0.08598501 -0.05397569 -0.14601115 +O 15.99411271 16.85560471 13.70983459 -0.05498066 -0.24622990 0.33924191 +S 14.12564445 14.88036969 13.19161835 0.03688485 -0.13055724 0.17628538 +S 14.93147915 13.76215750 15.89359186 0.02921309 0.21011975 -0.18918883 +12 +Lattice="29.72102259 0.0 0.0 0.0 29.60716229 0.0 0.0 0.0 29.11575817" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-68.45871899 stress="2.011222082613478e-05 1.2751284555506105e-05 9.190478633153202e-06 1.2751284555506105e-05 3.970509816092306e-05 -2.0175515970180358e-05 9.190478633153202e-06 -2.0175515970180358e-05 5.2746038671943156e-05" free_energy=-68.45871899 dataset=MAD index=41 pbc="T T T" +C 13.15068999 13.37320170 13.38132032 0.08746743 0.10524465 0.02096071 +C 15.01051508 14.87913152 14.68140036 -0.01102839 -0.06236536 0.03966382 +C 15.91934858 16.11729061 14.70457272 0.08813938 0.18941764 -0.11276630 +H 12.55982209 13.42328517 14.30571624 -0.02322836 -0.00450210 -0.04208021 +H 12.49999992 13.31193086 12.50000001 0.01154083 -0.00174537 0.02271661 +H 13.81427364 12.50000003 13.43613802 -0.02409589 0.00877974 -0.02155516 +H 16.50158490 15.63189391 16.61575816 -0.00426081 0.07008035 -0.09062125 +H 17.22102267 17.10716226 15.93835559 -0.04966646 -0.08426647 0.00335446 +N 16.59156886 16.31566718 15.86565558 -0.08598501 -0.05397569 -0.14601115 +O 15.99411271 16.85560471 13.70983459 -0.05498066 -0.24622990 0.33924191 +S 14.12564445 14.88036969 13.19161835 0.03688485 -0.13055724 0.17628538 +S 14.93147915 13.76215750 15.89359186 0.02921309 0.21011975 -0.18918883 +7 +Lattice="27.55473563 0.0 0.0 0.0 28.62286632 0.0 0.0 0.0 27.58133763" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-43.54000137 stress="3.252112739854056e-05 -1.668887790077033e-05 -1.5057409830355704e-05 -1.668887790077033e-05 4.8362689227926605e-05 -1.4088134670651663e-05 -1.5057409830355704e-05 -1.4088134670651663e-05 2.6783607651554116e-05" free_energy=-43.54000137 dataset=MAD index=42 pbc="T T T" +C 13.34858169 14.72166295 14.00220333 0.02755188 0.04382529 -0.06220428 +H 14.82559873 14.94293602 12.50000012 -0.00366265 -0.06541605 0.06617427 +N 14.50471832 12.49999986 14.42013893 -0.03317187 0.21158428 -0.13036384 +N 14.45305926 14.34873133 13.24004271 -0.08688425 -0.04381034 0.10809778 +N 15.05473565 13.16148317 13.48303071 -0.19967044 0.03634232 0.15095202 +S 12.49999998 16.12286646 13.86321904 0.12613598 -0.25064488 0.03558890 +S 13.14677025 13.34948302 15.08133751 0.16970133 0.06811939 -0.16824485 +7 +Lattice="27.55473563 0.0 0.0 0.0 28.62286632 0.0 0.0 0.0 27.58133763" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-43.54000137 stress="3.252112739854056e-05 -1.668887790077033e-05 -1.5057409830355704e-05 -1.668887790077033e-05 4.8362689227926605e-05 -1.4088134670651663e-05 -1.5057409830355704e-05 -1.4088134670651663e-05 2.6783607651554116e-05" free_energy=-43.54000137 dataset=MAD index=43 pbc="T T T" +C 13.34858169 14.72166295 14.00220333 0.02755189 0.04382529 -0.06220428 +H 14.82559873 14.94293602 12.50000012 -0.00366265 -0.06541605 0.06617427 +N 14.50471832 12.49999986 14.42013893 -0.03317187 0.21158428 -0.13036384 +N 14.45305926 14.34873133 13.24004271 -0.08688425 -0.04381034 0.10809778 +N 15.05473565 13.16148317 13.48303071 -0.19967044 0.03634232 0.15095202 +S 12.49999998 16.12286646 13.86321904 0.12613598 -0.25064488 0.03558890 +S 13.14677025 13.34948302 15.08133751 0.16970133 0.06811939 -0.16824485 +9 +Lattice="27.16533553 0.0 0.0 0.0 28.02561872 0.0 0.0 0.0 28.80701408" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-52.92197976 stress="2.468684755882315e-05 1.2392572543023341e-05 -1.0891433424666286e-05 1.2392572543023341e-05 2.7775708010131514e-05 6.657068803484566e-07 -1.0891433424666286e-05 6.657068803484566e-07 4.301068253360947e-05" free_energy=-52.92197976 dataset=MAD index=44 pbc="T T T" +C 13.57416203 14.23726458 13.57002391 0.06992068 0.01950960 -0.18013150 +H 12.67192599 12.49999991 13.03906685 -0.00719723 0.04994067 0.06968520 +H 12.50000011 12.91354706 14.73052081 0.03773085 0.02546188 -0.10092018 +H 12.74648288 15.11840096 16.30701404 0.05894335 -0.04089036 -0.00549523 +H 14.66533542 15.52561881 14.66914746 -0.08176659 -0.04025554 -0.00396705 +N 12.70905747 13.19349861 13.77668571 0.14563591 0.13637973 0.00104233 +N 13.72577421 15.12070775 14.66668216 0.04786632 -0.11716734 -0.12355836 +O 13.45975902 14.54750229 15.96104900 -0.07245454 0.05717816 -0.03424949 +O 14.13492165 14.50256574 12.50000004 -0.19867875 -0.09015679 0.37759428 +21 +Lattice="32.03022648 0.0 0.0 0.0 30.91832346 0.0 0.0 0.0 28.58311268" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-122.97101335 stress="2.6933641047922103e-05 1.0075044031000755e-06 -1.290417656305374e-05 1.0075044031000755e-06 4.1693224787318034e-05 -2.0769058522015354e-06 -1.290417656305374e-05 -2.0769058522015354e-06 2.0539133808836066e-05" free_energy=-122.97101335 dataset=MAD index=45 pbc="T T T" +C 13.43463136 14.52970560 14.29653323 0.25166126 0.03897458 -0.14251043 +C 15.15948788 15.29727277 13.32515587 -0.10052414 -0.08804841 -0.00142722 +C 17.09855743 16.76756891 15.33290202 0.02980301 -0.00957507 -0.08846203 +C 17.67314798 16.37714036 13.96795892 0.03005377 0.00937147 0.02018048 +C 18.31422304 14.98827319 14.02248178 -0.03007974 0.08102000 -0.02386034 +C 18.69508229 17.41583370 13.48554858 -0.07217725 -0.04962565 0.00710088 +H 12.49999992 14.39152389 14.83253891 0.00440822 0.00799552 0.00482128 +H 13.99748123 12.49999991 13.84305415 0.01926572 0.09502517 -0.02021687 +H 16.31682452 16.06317870 15.64841271 0.02015792 0.03330551 0.04257051 +H 16.66202164 17.77469125 15.30786836 -0.00363540 -0.00907788 0.01518174 +H 17.57810950 14.22332202 14.30019358 0.04714040 -0.03080000 0.00904053 +H 17.90537289 16.74635121 16.08311269 -0.02763603 0.02048749 0.02547690 +H 18.24985413 18.41832355 13.42270775 0.01472520 0.00997302 -0.00632297 +H 18.73900182 14.71549597 13.04719367 0.01722234 -0.02334561 0.02548024 +H 19.09886974 17.14326302 12.49999999 0.01049696 0.03449049 0.00466524 +H 19.11950777 14.99496886 14.77532638 -0.00009680 -0.05278886 -0.02044338 +H 19.53022656 17.45041338 14.20170818 0.00660290 0.02854549 -0.02839173 +N 14.02904413 15.68500370 14.01917157 0.03501822 -0.29756070 -0.07399031 +N 14.17349437 13.50019067 13.80050189 -0.03858858 0.14597367 0.02703954 +N 15.28016816 13.96386813 13.16613515 -0.18691195 0.17187644 0.08477721 +S 16.32918947 16.42947148 12.66258903 -0.02690603 -0.11621665 0.13929071 +3 +Lattice="26.00670571 0.0 0.0 0.0 25.65467537 0.0 0.0 0.0 26.15226433" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-14.23204336 stress="6.187226721015451e-06 -4.813826328428722e-07 -2.786877515270756e-06 -4.813826328428722e-07 6.367250568733303e-06 -6.717112121275563e-07 -2.786877515270756e-06 -6.717112121275563e-07 6.7017892163715194e-06" free_energy=-14.23204336 dataset=MAD index=46 pbc="T T T" +H 12.50000009 12.49999993 13.65226446 0.03102119 0.05030821 -0.05436968 +H 13.50670562 12.67049603 12.49999987 -0.05938168 0.03805900 0.04781746 +O 12.83828023 13.15467544 13.01625656 0.02836048 -0.08836722 0.00655222 +3 +Lattice="25.52016102 0.0 0.0 0.0 25.46294928 0.0 0.0 0.0 26.52309069" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-14.23203302 stress="5.134983180501046e-06 1.5129979856962348e-06 5.741626659991269e-07 1.5129979856962348e-06 5.1229557924154684e-06 -5.163350839478185e-07 5.741626659991269e-07 -5.163350839478185e-07 9.264421791767542e-06" free_energy=-14.23203302 dataset=MAD index=47 pbc="T T T" +H 12.80728668 12.96294940 12.50000004 -0.02400699 -0.03763869 0.07272417 +H 13.02016106 12.89141201 14.02309065 -0.04053733 -0.02898649 -0.06270715 +O 12.49999996 12.49999988 13.29937205 0.06454432 0.06662518 -0.01001701 +3 +Lattice="26.09881854 0.0 0.0 0.0 25.94734346 0.0 0.0 0.0 25.53200653" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-14.23200931 stress="7.86104967235832e-06 -1.3789366111813883e-06 4.195604849509985e-07 -1.3789366111813883e-06 6.7870295065037064e-06 -2.075900969232268e-06 4.195604849509985e-07 -2.075900969232268e-06 4.847162228670065e-06" free_energy=-14.23200931 dataset=MAD index=48 pbc="T T T" +H 12.49999991 13.44734334 12.51685939 0.07805540 -0.01585980 0.00162546 +H 13.59881863 12.50000012 13.03200643 -0.01701463 0.06984744 -0.04567055 +O 13.46263343 13.30384415 12.50000010 -0.06104077 -0.05398764 0.04404509 +3 +Lattice="25.24712862 0.0 0.0 0.0 26.25672996 0.0 0.0 0.0 25.89763576" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-14.23199298 stress="3.7694907799768096e-06 -3.266431385939744e-07 1.0118484934516903e-06 -3.266431385939744e-07 8.620847302779468e-06 -1.2212074340611923e-06 1.0118484934516903e-06 -1.2212074340611923e-06 7.195966942922452e-06" free_energy=-14.23199298 dataset=MAD index=49 pbc="T T T" +H 12.50000007 13.75673001 12.49999994 0.02000134 -0.02829778 0.07240920 +H 12.73359837 12.49999995 13.35807925 -0.00015425 0.08489087 -0.00131233 +O 12.74712855 13.47262274 13.39763582 -0.01984709 -0.05659309 -0.07109687 +19 +Lattice="28.60777907 0.0 0.0 0.0 30.02227052 0.0 0.0 0.0 31.45800618" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-121.67408619 stress="4.314068068568337e-05 9.992031959626507e-08 -7.794752362423188e-06 9.992031959626507e-08 4.0495391804933276e-05 1.0716858414415331e-06 -7.794752362423188e-06 1.0716858414415331e-06 2.4590697110738916e-05" free_energy=-121.67408619 dataset=MAD index=50 pbc="T T T" +C 13.31458562 13.40750769 16.02092552 0.07213922 0.05137006 0.08700925 +C 13.59028565 14.40402340 13.73664330 0.14514287 -0.07349821 -0.07644786 +C 13.67600915 13.24750250 17.35996544 0.04663835 0.07474903 -0.06560677 +C 13.96384288 14.35586078 15.21585412 -0.01114751 -0.00393777 0.00434167 +C 14.01591076 15.72217941 13.09315563 0.11075197 0.14419266 -0.10564115 +C 14.68630660 14.04452533 17.91324162 -0.03147094 0.00975783 -0.09176966 +C 14.96954507 15.15639651 15.77582896 -0.04164155 -0.07518495 0.08467007 +C 15.32640422 15.00296740 17.12124730 -0.07699784 -0.06715089 -0.05341032 +H 12.49999999 14.29925679 13.63913543 0.01141655 -0.00569762 -0.01905082 +H 12.53276992 12.78343715 15.58553602 -0.01297176 -0.02188817 0.00137513 +H 13.16808089 12.49999990 17.96964928 -0.00023700 -0.00494909 0.03323319 +H 13.46349340 17.52227062 12.85898191 -0.02654127 -0.06855108 0.04051375 +H 15.09236455 13.54518502 12.82998581 -0.06481470 -0.00115831 -0.01246402 +H 14.97197501 13.91716816 18.95800604 -0.00510447 0.01440396 0.00772097 +H 15.48432202 15.89981578 15.16464740 0.01920551 -0.00259516 0.00234508 +H 16.10777908 15.63317089 17.54748441 0.00955201 -0.00453190 0.00502983 +O 13.09321719 16.71247511 13.27422885 0.23568063 -0.13210196 -0.09164780 +O 14.16135070 13.30356999 13.01254449 -0.01151697 0.21187291 0.07069582 +O 15.07587160 15.88223744 12.50000014 -0.36808311 -0.04510132 0.17910362 +19 +Lattice="30.37796271 0.0 0.0 0.0 28.9730674 0.0 0.0 0.0 29.30859194" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-110.61223249 stress="3.879193416826071e-05 2.812711121542787e-06 -5.1882919099452135e-06 2.812711121542787e-06 2.887169828810924e-05 6.5814466789153634e-06 -5.1882919099452135e-06 6.5814466789153634e-06 4.688621031212591e-05" free_energy=-110.61223249 dataset=MAD index=51 pbc="T T T" +C 14.37380240 14.66807691 15.24339105 -0.10065680 -0.08782755 -0.08019702 +C 15.49532974 15.32532225 15.99092339 0.03433877 -0.02560034 -0.13920786 +C 15.82007776 14.05837464 13.34956011 -0.06105579 0.02390952 0.17505931 +C 16.69953466 15.63010878 15.08834098 -0.08740698 -0.14190703 0.00819247 +C 17.02053070 14.40697511 14.23043130 -0.08883224 -0.08365599 0.10250151 +H 12.50000004 13.98552186 15.25844775 0.06673541 0.07683209 0.04686640 +H 13.01176269 14.69883530 16.77080333 -0.01317055 -0.01993550 -0.10751893 +H 15.11959353 16.24988297 16.45560027 -0.00160595 0.00691806 0.00497180 +H 15.81469175 14.65674670 16.80859207 0.00243368 0.02044063 0.03147415 +H 15.74411068 14.75650069 12.49999987 -0.00307040 -0.02187258 0.00293319 +H 15.90977933 13.04303000 12.93306098 -0.02144561 0.01806894 -0.01550072 +H 16.47051125 16.47306743 14.41893977 0.03530302 0.01864561 0.02250527 +H 17.34466083 12.49999997 14.64328884 0.03502625 0.05058768 0.06063360 +H 17.57441634 15.90168464 15.69490515 -0.01617994 0.01226283 -0.00219153 +H 17.87796267 14.61915241 13.56656268 0.03156425 0.00958180 0.00122689 +N 13.09993655 14.64936408 15.76061560 0.14650709 -0.05162988 -0.07721886 +N 14.53027564 14.07345396 14.06954530 0.03569802 0.08095218 0.11204843 +O 13.52600753 13.47539799 13.46303184 0.04498650 0.03318917 0.06400391 +O 17.36100721 13.33659671 15.14260085 -0.03916872 0.08104036 -0.21058201 +26 +Lattice="34.68786812 0.0 0.0 0.0 31.32689187 0.0 0.0 0.0 32.55956845" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-160.94866884 stress="6.109402592026639e-05 -1.1744604031610645e-05 9.607180506924547e-07 -1.1744604031610645e-05 6.458680563465628e-05 9.728272025475808e-06 9.607180506924547e-07 9.728272025475808e-06 7.672497426570863e-05" free_energy=-160.94866884 dataset=MAD index=52 pbc="T T T" +C 13.16061532 18.08795784 13.96232438 0.09900207 -0.03337699 0.07943561 +C 14.29166633 17.59327865 14.84023844 -0.00473428 -0.08226243 -0.20900894 +C 16.13224902 16.04425501 14.57301230 -0.16755785 0.04580268 -0.13046728 +C 16.74031000 16.09845053 15.80599692 0.02738451 -0.04390283 0.00891687 +C 16.83037219 15.07239395 13.64987462 -0.05608456 -0.08523995 -0.25561768 +C 17.87602306 15.22951303 15.95302519 0.02012164 -0.02506577 -0.04411006 +C 18.54610700 15.17837627 17.15028089 -0.00023488 0.02688729 0.04756683 +C 19.70031979 14.28588628 17.37334845 0.17168304 -0.15937360 -0.04362526 +C 21.28773064 13.50889164 18.96759028 -0.17150308 0.11861216 -0.05789229 +H 12.50000014 17.26028788 13.67043273 0.01566632 0.04680427 -0.00334593 +H 12.57201042 18.82689186 14.52310857 -0.01760513 -0.01292089 -0.01075506 +H 13.55182649 18.57138316 13.05732857 -0.02373345 -0.01166380 0.01252146 +H 13.92706493 17.05875416 15.72947249 -0.00650127 0.02375121 -0.00642976 +H 14.96546360 18.40417054 15.15424422 -0.02856407 0.00089756 -0.01248451 +H 21.35488878 13.49763996 20.05956852 0.02255982 0.01430424 -0.03267521 +H 21.13145104 12.50000001 18.56539137 0.00892845 0.03616588 0.02971374 +H 22.18786798 13.94929762 18.51887579 0.00505009 -0.04064951 0.03404447 +O 15.07579669 16.64232829 14.03421070 0.17432458 -0.01280241 0.25729766 +O 15.10667271 16.58893661 17.86408692 0.45739558 0.18601801 -0.19842758 +O 16.50154196 14.82724128 12.49999993 0.11977414 0.08381765 0.37054212 +O 16.59767973 18.45071823 17.06401073 -0.08787382 -0.53934827 0.11966646 +O 20.13836027 14.35342298 18.66450237 0.06144631 -0.14350634 -0.25958471 +O 20.19570209 13.56897819 16.50448399 -0.19153210 0.26075609 0.29224723 +S 16.36852821 17.02793977 17.28205240 -0.28372397 0.27408655 0.08743189 +S 18.00039156 16.20980165 18.46612376 -0.01561039 -0.07497798 -0.17471824 +S 18.22933773 14.31260906 14.50589368 -0.12807768 0.14718718 0.09975817 +23 +Lattice="31.72413024 0.0 0.0 0.0 28.82401068 0.0 0.0 0.0 30.21505918" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-146.79778221 stress="4.751933651483726e-05 -4.770329251330441e-06 2.828945286779209e-06 -4.770329251330441e-06 6.388542228814429e-05 -1.6271427045903879e-06 2.828945286779209e-06 -1.6271427045903879e-06 7.074339278737277e-05" free_energy=-146.79778221 dataset=MAD index=53 pbc="T T T" +C 13.37385434 14.33360951 15.48911678 0.10341993 0.09817702 -0.12091174 +C 13.73401649 15.44992309 13.48853209 -0.12466342 0.22932111 -0.08475407 +C 13.96435144 13.26509161 14.52222824 0.13088552 0.06612449 0.09819037 +C 14.61024585 14.62551891 16.40078881 -0.03034966 -0.16536948 0.08479204 +C 14.62979299 14.22226639 13.50041144 -0.01934427 0.03399375 0.13712378 +C 15.72300779 13.88621532 15.62131824 -0.17659247 -0.06055182 -0.06672180 +C 15.97243559 14.53636279 14.22956367 -0.02808835 -0.13530975 0.00385264 +C 17.16940923 13.88026201 13.51725331 0.12619021 -0.13243279 -0.19381917 +H 12.49999985 14.03622902 16.07795299 -0.01648208 0.01355543 -0.01313071 +H 13.28836670 12.50000005 14.13228296 -0.00393361 -0.00248242 0.00245916 +H 14.77035183 15.70480517 16.51682219 0.00622045 0.00280278 0.03456418 +H 14.81193835 13.81872130 12.49999990 0.01706644 -0.01767530 0.00097873 +H 14.41905213 13.10930302 17.61358775 0.01479064 0.06903794 0.02408402 +H 16.16060410 15.61728653 14.31672626 -0.01296084 0.01531393 0.00538166 +H 16.61783066 13.65659489 16.21004598 -0.01174225 -0.00947641 0.00958227 +H 18.47481468 14.92255899 14.77840692 0.03680810 -0.07103359 -0.08271234 +H 19.22413039 13.83850207 13.63029994 -0.08398734 0.04309180 0.04902381 +N 18.38401800 14.21330097 14.05996080 -0.11279834 -0.02940753 -0.08516528 +O 13.00088199 15.47676977 14.67263880 0.18586675 -0.16762403 -0.12103588 +O 13.63016501 16.32401063 12.65335582 0.02378042 -0.29376818 0.27026542 +O 14.45829678 14.08133514 17.71505928 0.01601839 0.00812121 -0.21077402 +O 15.03514997 12.64987135 15.27190858 -0.07052031 0.23919615 -0.04513331 +O 17.05572200 13.10490880 12.56422895 0.03041608 0.26639570 0.30386024 +21 +Lattice="30.07486532 0.0 0.0 0.0 29.08916044 0.0 0.0 0.0 30.37038358" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-121.15799818 stress="3.1579427226154665e-05 1.3676195068343368e-05 -8.998670816205685e-06 1.3676195068343368e-05 2.1311957468802932e-05 1.5806060125478024e-06 -8.998670816205685e-06 1.5806060125478024e-06 3.375233997173054e-05" free_energy=-121.15799818 dataset=MAD index=54 pbc="T T T" +C 13.36420971 15.64096086 16.34826086 0.08499309 -0.02502294 -0.02955053 +C 13.57617946 13.50803424 14.05526167 -0.20824209 -0.18612679 -0.02900893 +C 14.62081006 14.49518799 14.44882357 -0.03064656 -0.01095733 0.00546470 +C 14.65367828 14.91963520 15.90797533 -0.12175177 -0.08648472 0.04151532 +C 14.96286684 13.73446048 16.84568370 0.00440085 0.07997291 -0.05420850 +C 15.48748437 14.94170457 13.50927536 0.04784843 0.02293962 0.04831255 +C 16.60947745 15.91786232 13.69051974 -0.09054737 -0.07278280 -0.03316092 +H 12.50000003 14.97170364 16.25372241 -0.00939960 0.04350199 0.02515570 +H 12.87626818 12.50000000 12.62133221 0.05317262 0.05204682 0.02218773 +H 13.18245316 16.54089745 15.74347749 -0.01213484 -0.00393475 0.00340832 +H 13.45436543 15.94694450 17.40113949 -0.02365101 0.02236479 -0.01659391 +H 14.13437438 13.01545120 16.84560930 0.02714914 -0.01510402 0.02012972 +H 15.10422021 14.10832979 17.87038348 0.01306483 -0.05014738 0.00699608 +H 15.48383148 15.63240690 16.01304168 0.00853872 0.01993031 -0.01034538 +H 15.37854419 14.54076692 12.50000010 -0.00742234 -0.01626823 -0.01700552 +H 15.88070091 13.21421452 16.53612294 -0.00053991 -0.00977267 0.03940859 +H 16.51636326 16.52489754 14.59915454 0.04038835 -0.00433410 -0.02714306 +H 16.67028371 16.58916044 12.82064210 0.00672125 0.00435818 0.03603792 +H 17.57486529 15.38320123 13.73646406 -0.02585565 0.03041944 -0.00879786 +O 12.73196175 13.02316564 14.81035414 0.29245328 0.16196040 -0.28314531 +O 13.60947715 13.14294230 12.72094312 -0.04853943 0.04344127 0.26034330 +21 +Lattice="30.07486532 0.0 0.0 0.0 29.08916044 0.0 0.0 0.0 30.37038358" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-121.15799818 stress="3.1579427226154665e-05 1.3676195068343368e-05 -8.998670816205685e-06 1.3676195068343368e-05 2.1311957468802932e-05 1.5806060125478024e-06 -8.998670816205685e-06 1.5806060125478024e-06 3.375234621323967e-05" free_energy=-121.15799818 dataset=MAD index=55 pbc="T T T" +C 13.36420971 15.64096086 16.34826086 0.08499309 -0.02502294 -0.02955053 +C 13.57617946 13.50803424 14.05526167 -0.20824209 -0.18612679 -0.02900893 +C 14.62081006 14.49518799 14.44882357 -0.03064656 -0.01095733 0.00546470 +C 14.65367828 14.91963520 15.90797533 -0.12175176 -0.08648472 0.04151532 +C 14.96286684 13.73446048 16.84568370 0.00440085 0.07997291 -0.05420850 +C 15.48748437 14.94170457 13.50927536 0.04784843 0.02293962 0.04831255 +C 16.60947745 15.91786232 13.69051974 -0.09054737 -0.07278280 -0.03316092 +H 12.50000003 14.97170364 16.25372241 -0.00939960 0.04350199 0.02515569 +H 12.87626818 12.50000000 12.62133221 0.05317262 0.05204682 0.02218773 +H 13.18245316 16.54089745 15.74347749 -0.01213484 -0.00393475 0.00340832 +H 13.45436543 15.94694450 17.40113949 -0.02365101 0.02236479 -0.01659391 +H 14.13437438 13.01545120 16.84560930 0.02714914 -0.01510402 0.02012972 +H 15.10422021 14.10832979 17.87038348 0.01306483 -0.05014738 0.00699608 +H 15.48383148 15.63240690 16.01304168 0.00853872 0.01993031 -0.01034538 +H 15.37854419 14.54076692 12.50000010 -0.00742234 -0.01626823 -0.01700552 +H 15.88070091 13.21421452 16.53612294 -0.00053991 -0.00977267 0.03940859 +H 16.51636326 16.52489754 14.59915454 0.04038835 -0.00433410 -0.02714306 +H 16.67028371 16.58916044 12.82064210 0.00672125 0.00435818 0.03603792 +H 17.57486529 15.38320123 13.73646406 -0.02585565 0.03041944 -0.00879786 +O 12.73196175 13.02316564 14.81035414 0.29245328 0.16196040 -0.28314531 +O 13.60947715 13.14294230 12.72094312 -0.04853943 0.04344127 0.26034330 +24 +Lattice="29.64381415 0.0 0.0 0.0 29.12314196 0.0 0.0 0.0 33.58653459" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-153.38880612 stress="1.6416922865137344e-05 -3.7453423811687665e-07 -1.0302565763166576e-05 -3.7453423811687665e-07 8.566690976396002e-05 3.0646433958999383e-07 -1.0302565763166576e-05 3.0646433958999383e-07 8.177826233326098e-05" free_energy=-153.38880612 dataset=MAD index=56 pbc="T T T" +C 13.39527984 13.16514370 14.33894136 0.00803513 0.13816172 0.00977873 +C 13.48807536 14.24910034 13.25132137 0.03039785 0.00207097 0.13992771 +C 13.40459452 13.90680179 15.66838170 -0.04520390 0.00066404 0.22903453 +C 13.80039636 15.54481339 13.98783746 0.03325233 0.24046786 -0.02081644 +C 15.84331137 15.54474175 19.59871661 -0.03631800 0.24928741 0.02270116 +C 16.23903761 13.90677150 17.91815154 0.04666499 -0.00177819 -0.23754694 +C 16.15570292 14.24909598 20.33513396 -0.04154091 -0.00060168 -0.13592768 +C 16.24826840 13.16512098 19.24754252 0.00339254 0.13637064 -0.00931793 +H 12.53839605 14.39527056 12.71613673 0.01332794 -0.01725959 -0.01558968 +H 12.49999990 12.53456098 14.27738563 0.00219297 -0.01075780 0.00374155 +H 14.26542272 14.06886071 12.49999999 0.00236050 -0.00598076 -0.02715744 +H 14.27098450 12.49999997 14.33972661 -0.01422445 -0.01787906 0.01366920 +H 15.37275821 12.50002472 19.24693091 0.00985588 -0.02112568 -0.01403582 +H 15.37805141 14.06906079 21.08653460 0.00311288 -0.00564138 0.02249888 +H 17.14381425 12.53448905 19.30901192 -0.00845677 -0.00683434 -0.00397247 +H 17.10519577 14.39493535 20.87033236 -0.00835080 -0.01577601 0.01833944 +N 13.63486915 15.28157252 15.37910122 0.02897952 0.00074986 -0.01469933 +N 16.00863996 15.28151311 18.20743572 -0.02932132 0.00032620 0.01510940 +O 13.27058314 13.44307807 16.78975011 -0.00993316 0.16001772 -0.37154292 +O 14.12115725 16.62314199 13.51769013 -0.12488025 -0.36023049 0.14554852 +O 15.52233823 16.62312073 20.06892742 0.12795860 -0.36820611 -0.14906826 +O 16.37341510 13.44311681 16.79666692 0.00815388 0.16304766 0.37992404 +S 13.83080409 16.48634797 16.59279229 0.09203391 -0.13045379 -0.12319829 +S 15.81262498 16.48621459 16.99376614 -0.09148937 -0.12863920 0.12260003 +3 +Lattice="26.00670571 0.0 0.0 0.0 25.65467537 0.0 0.0 0.0 26.15226433" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-14.23204336 stress="6.187226721015451e-06 -4.813826328428722e-07 -2.786877515270756e-06 -4.813826328428722e-07 6.367250568733303e-06 -6.717112121275563e-07 -2.786877515270756e-06 -6.717112121275563e-07 6.7017892163715194e-06" free_energy=-14.23204336 dataset=MAD index=57 pbc="T T T" +H 12.50000009 12.49999993 13.65226446 0.03102119 0.05030821 -0.05436968 +H 13.50670562 12.67049603 12.49999987 -0.05938168 0.03805900 0.04781746 +O 12.83828023 13.15467544 13.01625656 0.02836048 -0.08836722 0.00655222 +3 +Lattice="25.52016102 0.0 0.0 0.0 25.46294928 0.0 0.0 0.0 26.52309069" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-14.23203302 stress="5.134983180501046e-06 1.5129979856962348e-06 5.741626659991269e-07 1.5129979856962348e-06 5.1229557924154684e-06 -5.163350839478185e-07 5.741626659991269e-07 -5.163350839478185e-07 9.264421791767542e-06" free_energy=-14.23203302 dataset=MAD index=58 pbc="T T T" +H 12.80728668 12.96294940 12.50000004 -0.02400699 -0.03763869 0.07272417 +H 13.02016106 12.89141201 14.02309065 -0.04053733 -0.02898649 -0.06270715 +O 12.49999996 12.49999988 13.29937205 0.06454432 0.06662518 -0.01001701 +3 +Lattice="26.09881854 0.0 0.0 0.0 25.94734346 0.0 0.0 0.0 25.53200653" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-14.23200931 stress="7.86104967235832e-06 -1.3789366111813883e-06 4.195604849509985e-07 -1.3789366111813883e-06 6.7870295065037064e-06 -2.075900969232268e-06 4.195604849509985e-07 -2.075900969232268e-06 4.847162228670065e-06" free_energy=-14.23200931 dataset=MAD index=59 pbc="T T T" +H 12.49999991 13.44734334 12.51685939 0.07805540 -0.01585980 0.00162546 +H 13.59881863 12.50000012 13.03200643 -0.01701463 0.06984744 -0.04567055 +O 13.46263343 13.30384415 12.50000010 -0.06104077 -0.05398764 0.04404509 +3 +Lattice="25.24712862 0.0 0.0 0.0 26.25672996 0.0 0.0 0.0 25.89763576" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-14.23199298 stress="3.7694907799768096e-06 -3.266431385939744e-07 1.0118484934516903e-06 -3.266431385939744e-07 8.620847302779468e-06 -1.2212074340611923e-06 1.0118484934516903e-06 -1.2212074340611923e-06 7.195966942922452e-06" free_energy=-14.23199298 dataset=MAD index=60 pbc="T T T" +H 12.50000007 13.75673001 12.49999994 0.02000134 -0.02829778 0.07240920 +H 12.73359837 12.49999995 13.35807925 -0.00015425 0.08489087 -0.00131233 +O 12.74712855 13.47262274 13.39763582 -0.01984709 -0.05659309 -0.07109687 +24 +Lattice="30.99366946 0.0 0.0 0.0 31.03995805 0.0 0.0 0.0 28.98757828" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-145.99579845 stress="3.5626452950923e-05 -9.096306743461876e-06 1.1916214325026806e-05 -9.096306743461876e-06 5.330364261423131e-05 6.370820711953308e-06 1.1916214325026806e-05 6.370820711953308e-06 1.9580250761826623e-05" free_energy=-145.99579845 dataset=MAD index=61 pbc="T T T" +C 13.53182772 15.85628735 14.58259143 -0.26719325 -0.00477453 -0.09011442 +C 14.72957652 13.67192728 14.52643524 -0.14339532 -0.23550480 -0.10261799 +C 14.76289720 16.50284719 15.17751219 -0.03915535 -0.12507634 -0.08031545 +C 15.95354288 14.34608878 15.10401940 -0.11071443 0.04455956 -0.08082411 +C 16.07364087 15.82818346 14.73948437 -0.00858589 -0.00719971 0.00070799 +C 16.33200378 16.07151376 13.22107328 0.07008160 0.08800902 0.07173387 +C 17.27536027 17.30968838 13.12957718 -0.04797864 -0.04881604 0.09905304 +C 17.28412280 16.50427099 15.41553789 -0.04188541 0.07980648 -0.09383057 +C 17.50204394 17.77974446 14.58795384 -0.01023417 -0.12790266 -0.05953277 +H 14.66242409 16.44652395 16.27531207 -0.02528508 0.01627457 0.01862042 +H 14.72752226 17.56288411 14.89923521 -0.05392109 0.00523137 0.03213554 +H 15.38951636 16.22626068 12.67625088 0.02553419 -0.00722410 -0.03296395 +H 15.88721425 14.23928122 16.20108300 0.00968131 -0.03520881 0.01212933 +H 16.75778521 18.53995804 14.86933104 0.04477468 0.03178549 0.00009285 +H 16.81028724 15.18618152 12.77887995 0.00500553 0.00285474 -0.02301593 +H 16.82823413 13.77098261 14.77320591 -0.01475503 -0.03398229 0.01625529 +H 16.85781077 18.10569041 12.50000003 0.01066399 0.00207540 -0.01216122 +H 17.11840988 16.68766221 16.48757825 0.02652628 0.00466613 0.00307516 +H 18.15977796 15.84144652 15.31714855 0.01928005 0.00712513 0.03765383 +H 18.23335197 17.01442295 12.67973490 -0.00066219 0.01647869 -0.02183815 +H 18.49366935 18.22487515 14.73996760 0.00365250 0.01175085 0.00655935 +O 12.50000011 16.43300666 14.31253619 0.30995709 -0.18249322 0.09542040 +O 13.57901093 14.46803826 14.33158712 0.21919478 0.11368290 0.09906356 +O 14.65030526 12.50000001 14.22614886 0.01941384 0.38388219 0.10471394 +17 +Lattice="32.32731002 0.0 0.0 0.0 30.91893563 0.0 0.0 0.0 29.11901304" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-110.9086073 stress="4.747965924132402e-05 -2.591724249431764e-07 1.7765956406096623e-05 -2.591724249431764e-07 4.636750345471026e-05 -6.854444046572372e-06 1.7765956406096623e-05 -6.854444046572372e-06 4.8374541853756655e-05" free_energy=-110.9086073 dataset=MAD index=62 pbc="T T T" +C 14.01682001 16.91055901 13.61204722 -0.01545450 0.06712943 -0.07015624 +C 16.23929219 16.67154234 14.74644360 -0.03689444 0.08781544 -0.13588535 +C 17.45512652 16.30891146 15.54199949 -0.03133709 -0.11266932 -0.09058516 +C 17.81894453 14.28349114 14.01250586 0.21054542 -0.10948321 0.21571362 +C 19.14331296 13.25113447 15.28699585 -0.17007019 0.19770868 -0.08070445 +H 14.96173015 18.41893558 12.49999997 0.00068354 -0.05130407 0.09012009 +H 17.24187619 16.27410664 16.61901307 -0.00622262 0.00965410 0.00185299 +H 17.17821272 14.61092545 13.20046860 0.02804686 -0.03325242 -0.03075373 +H 18.22011223 17.07827507 15.36111509 -0.00177854 -0.01197800 0.00251044 +H 19.82731002 12.50000005 15.66969947 -0.01263501 -0.01151557 0.01403710 +N 15.06778991 17.73244709 13.24475979 -0.04680557 -0.12855913 0.06140237 +N 16.28076198 17.60940209 13.83572841 -0.17304153 -0.14615568 0.12299909 +N 17.97247404 14.98862592 15.16766672 0.02481135 -0.02876255 -0.07688207 +N 18.54588390 13.16774394 14.05730459 -0.02957851 0.21681608 0.19555195 +N 18.82834119 14.33689031 16.00320506 -0.01498079 -0.14446300 -0.21957592 +S 12.50000000 16.90623995 12.98165349 0.24858315 -0.00067072 0.12011643 +S 14.68524340 15.87568801 14.89910614 0.02612848 0.19968993 -0.11976116 +20 +Lattice="32.04618633 0.0 0.0 0.0 33.28398543 0.0 0.0 0.0 26.34796277" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-144.93815935 stress="6.296109847716485e-05 6.051636176764763e-06 1.0714155840963822e-05 6.051636176764763e-06 9.305807366328537e-05 -4.15684507783825e-09 1.0714155840963822e-05 -4.15684507783825e-09 8.932323574197545e-06" free_energy=-144.93815935 dataset=MAD index=63 pbc="T T T" +C 13.56588581 17.34202649 12.71365402 0.10329857 -0.00168020 0.02600180 +C 14.21574049 16.13908667 12.84068835 0.02514351 0.11119500 0.00027985 +C 14.32419087 18.53985688 12.87397637 -0.03745795 0.16082781 0.00789154 +C 15.61995438 16.06084368 13.11930620 0.00725593 0.01004044 0.00857908 +C 15.74531394 18.48423701 13.14261624 0.00718155 0.17076704 -0.00460510 +C 16.28784594 14.79847131 13.28144234 -0.02129155 -0.16970046 0.02587127 +C 16.42174003 17.22200344 13.26098578 -0.00919716 -0.02745582 -0.00604392 +C 17.70677896 14.74196276 13.55939227 0.03244999 -0.16042464 0.00911199 +C 17.83070766 17.14233722 13.51362006 -0.03004343 -0.11204311 0.00623799 +C 18.47612298 15.93906190 13.65829936 -0.09477529 0.00689405 -0.00842857 +H 12.49999985 17.40221825 12.49999997 -0.01562253 -0.00211535 0.00290627 +H 13.67354722 15.20029622 12.72968280 -0.01865957 -0.00083210 0.00890292 +H 18.38052760 18.08007424 13.58938047 0.01653641 0.00398579 0.01061354 +H 19.54618648 15.87845077 13.84796280 0.02434678 0.00224438 0.01635804 +N 13.83918530 19.80420931 12.80497316 0.26822753 -0.06460350 0.02702724 +N 15.70075307 13.58004146 13.22029294 0.28332458 0.05952031 0.04217113 +N 16.31901150 19.70375858 13.27155659 -0.28554252 -0.06226819 -0.07050408 +N 18.17628988 13.47846440 13.70822796 -0.26147495 0.07022134 -0.07970045 +S 15.11575667 20.78398533 13.06193799 -0.01421501 -0.32521509 -0.00453528 +S 16.88956372 12.50000010 13.50069164 0.02051512 0.33064227 -0.01813529 +32 +Lattice="30.28504777 0.0 0.0 0.0 31.6426447 0.0 0.0 0.0 30.74370339" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-201.15620388 stress="3.1049136127801376e-06 -1.8423000071778355e-06 -1.94104817136026e-05 -1.8423000071778355e-06 5.6701364144634014e-05 -9.182196150543156e-07 -1.94104817136026e-05 -9.182196150543156e-07 4.5150939703438726e-05" free_energy=-201.15620388 dataset=MAD index=64 pbc="T T T" +C 12.84550598 16.69293324 15.94787986 -0.02706314 -0.22249798 -0.01995410 +C 13.06243293 14.45067753 15.51330563 -0.07466339 0.21698028 0.06491241 +C 13.49897736 17.05429762 14.76418764 -0.04717111 0.03274430 -0.01046872 +C 13.73015615 14.69148850 14.29740661 -0.05073853 -0.03827963 -0.02543704 +C 13.77115999 18.50468001 14.46077158 0.09055812 -0.03223605 -0.00313014 +C 13.92217729 16.01975148 13.91945182 -0.09479476 -0.02244719 0.08365544 +C 14.25773683 13.55864954 13.45161043 0.04234546 -0.02438528 0.09985629 +C 16.28533713 16.54802353 17.44459095 0.04112981 -0.22602576 -0.00360862 +C 16.28121897 18.48678166 15.83320093 -0.02620056 -0.03907807 -0.10427825 +C 16.42956846 17.00807056 16.12940514 0.06729224 0.05696361 0.05117298 +C 16.63906194 14.36507563 16.83878965 0.00249885 0.20391152 0.10959688 +C 16.70921241 16.05726478 15.14243634 0.01342494 -0.01937923 0.12720172 +C 16.78554618 14.70609474 15.48282263 0.04178786 -0.04923188 0.01452000 +C 16.95615336 13.64282562 14.42734579 -0.09072195 -0.04531057 0.05171530 +H 12.49999992 17.47336901 16.63407932 -0.02229680 -0.03267834 0.02134142 +H 12.90619873 13.42256655 15.85197396 -0.01659805 -0.00734641 0.01579670 +H 13.31559110 18.80639990 13.50477829 -0.00616382 0.01563153 0.01709734 +H 13.34590037 19.14264477 15.24970389 0.00873205 0.02026456 -0.03215925 +H 13.45915888 12.83943596 13.21400188 0.01340505 0.00314794 -0.02497792 +H 14.45768204 16.25439814 12.99639672 -0.02102421 0.02046746 -0.03102000 +H 14.65884472 13.93939884 12.49999997 -0.02722756 -0.02859414 0.01017215 +H 15.71967058 18.97713380 16.64367074 0.02975768 0.02022391 -0.04042173 +H 16.05020129 17.25756079 18.24370342 0.00435837 -0.00658784 0.04691382 +H 16.69070370 13.31606247 17.14399838 0.00096555 -0.01188272 0.02529577 +H 16.79841611 16.37313653 14.10064352 0.04419494 0.00588197 0.00454424 +H 17.17717061 14.09037444 13.44696322 0.01740681 -0.01993119 0.01450755 +H 17.27125141 18.97062270 15.79404698 -0.02846284 0.00717657 -0.00132291 +H 17.78504785 12.96363017 14.67797984 -0.00944341 -0.00101970 -0.02070062 +N 12.61094253 15.41947943 16.32440353 0.11947238 0.04693208 -0.25122202 +N 16.40425621 15.25731309 17.81346897 0.04998157 0.07790381 -0.26573327 +S 15.53993912 18.93855699 14.22236615 -0.07165757 -0.06509697 0.14343407 +S 15.52663732 12.49999993 14.25187610 0.02691603 0.16377941 -0.06729948 +32 +Lattice="30.28504777 0.0 0.0 0.0 31.6426447 0.0 0.0 0.0 30.74370339" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-201.15620388 stress="3.104819990143249e-06 -1.8422937656687095e-06 -1.9410512921148225e-05 -1.8422937656687095e-06 5.670130172954275e-05 -9.182320980725672e-07 -1.9410512921148225e-05 -9.182320980725672e-07 4.515092097891134e-05" free_energy=-201.15620388 dataset=MAD index=65 pbc="T T T" +C 12.84550598 16.69293324 15.94787986 -0.02706229 -0.22249841 -0.01995488 +C 13.06243293 14.45067753 15.51330563 -0.07466265 0.21698114 0.06491193 +C 13.49897736 17.05429762 14.76418764 -0.04717120 0.03274336 -0.01046822 +C 13.73015615 14.69148850 14.29740661 -0.05073873 -0.03827887 -0.02543617 +C 13.77115999 18.50468001 14.46077158 0.09055812 -0.03223616 -0.00313016 +C 13.92217729 16.01975148 13.91945182 -0.09479495 -0.02244733 0.08365586 +C 14.25773683 13.55864954 13.45161043 0.04234536 -0.02438515 0.09985648 +C 16.28533713 16.54802353 17.44459095 0.04112972 -0.22602607 -0.00360964 +C 16.28121897 18.48678166 15.83320093 -0.02620059 -0.03907822 -0.10427826 +C 16.42956846 17.00807056 16.12940514 0.06729209 0.05696263 0.05117332 +C 16.63906194 14.36507563 16.83878965 0.00249851 0.20391223 0.10959630 +C 16.70921241 16.05726478 15.14243634 0.01342482 -0.01937931 0.12720211 +C 16.78554618 14.70609474 15.48282263 0.04178748 -0.04923138 0.01452063 +C 16.95615336 13.64282562 14.42734579 -0.09072201 -0.04531048 0.05171547 +H 12.49999992 17.47336901 16.63407932 -0.02229676 -0.03267835 0.02134137 +H 12.90619873 13.42256655 15.85197396 -0.01659803 -0.00734636 0.01579667 +H 13.31559110 18.80639990 13.50477829 -0.00616383 0.01563151 0.01709733 +H 13.34590037 19.14264477 15.24970389 0.00873203 0.02026458 -0.03215927 +H 13.45915888 12.83943596 13.21400188 0.01340505 0.00314798 -0.02497792 +H 14.45768204 16.25439814 12.99639672 -0.02102422 0.02046748 -0.03102000 +H 14.65884472 13.93939884 12.49999997 -0.02722756 -0.02859410 0.01017215 +H 15.71967058 18.97713380 16.64367074 0.02975768 0.02022393 -0.04042174 +H 16.05020129 17.25756079 18.24370342 0.00435835 -0.00658785 0.04691376 +H 16.69070370 13.31606247 17.14399838 0.00096553 -0.01188267 0.02529573 +H 16.79841611 16.37313653 14.10064352 0.04419493 0.00588198 0.00454425 +H 17.17717061 14.09037444 13.44696322 0.01740679 -0.01993114 0.01450755 +H 17.27125141 18.97062270 15.79404698 -0.02846283 0.00717653 -0.00132290 +H 17.78504785 12.96363017 14.67797984 -0.00944343 -0.00101967 -0.02070063 +N 12.61094253 15.41947943 16.32440353 0.11947265 0.04693220 -0.25122243 +N 16.40425621 15.25731309 17.81346897 0.04998157 0.07790392 -0.26573368 +S 15.53993912 18.93855699 14.22236615 -0.07165745 -0.06509714 0.14343387 +S 15.52663732 12.49999993 14.25187610 0.02691584 0.16377920 -0.06729890 +21 +Lattice="29.40614846 0.0 0.0 0.0 31.55024828 0.0 0.0 0.0 31.63348505" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-141.80017326 stress="9.199301006302638e-05 9.598411186602681e-06 1.5219920003466324e-07 9.598411186602681e-06 5.13484461899845e-05 1.0629764396072756e-05 1.5219920003466324e-07 1.0629764396072756e-05 5.705668701766142e-05" free_energy=-141.80017326 dataset=MAD index=66 pbc="T T T" +C 13.52015839 12.98378660 15.89974341 -0.00027071 0.02324974 0.21173508 +C 13.48258880 17.21875781 13.51118152 0.14316219 -0.15613720 -0.00438446 +C 13.78566768 13.50888684 18.10699356 -0.02600303 -0.06901304 -0.19486995 +C 14.42359143 18.01480938 12.84185810 0.14050146 -0.14517799 -0.00266925 +C 14.70168655 13.68264037 15.62616565 0.07239781 0.03984814 0.13359662 +C 14.96704352 14.20600031 17.81323363 -0.02280853 -0.03704976 -0.20760543 +C 14.96656391 15.50417345 13.50121381 -0.14701122 0.08643356 0.01654069 +C 15.92082018 16.28651013 12.84105651 -0.11810581 0.17812651 -0.00184479 +H 12.49999999 17.60807052 13.78833166 0.00650825 -0.00514495 -0.00772968 +H 12.95630637 12.50000014 15.10142655 -0.01144490 -0.00371954 0.01884586 +H 13.41623030 13.44297270 19.13348496 0.00083728 0.00235059 -0.00243719 +H 14.19236883 19.05024814 12.58080909 0.00799789 0.00153422 -0.01725517 +H 15.54811343 14.69455432 18.59893695 -0.00074016 0.01391257 -0.01283018 +H 16.90614847 15.88834221 12.59505744 0.00913552 0.01214909 -0.00262320 +N 13.05213983 12.89691898 17.15951975 0.24525734 0.12521811 -0.04974931 +N 13.75170740 15.94475405 13.84318570 0.17872986 0.18926590 -0.13122425 +N 15.43237171 14.30475511 16.55566309 -0.24844961 -0.16176868 0.06755815 +N 15.64307382 17.55977277 12.50000009 -0.19338586 -0.17072509 0.13865163 +O 14.43768697 12.92567009 13.11511384 0.35581358 0.30578388 0.29969514 +O 16.76031603 13.60269835 13.89655582 -0.54594923 0.04490694 -0.01407607 +S 15.31499442 13.77190517 13.91643557 0.15382787 -0.27404300 -0.23732425 +24 +Lattice="29.68909942 0.0 0.0 0.0 29.97288227 0.0 0.0 0.0 34.58295205" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-152.39405137 stress="4.8094728758134185e-05 2.6048370359543325e-05 -4.4397789280236645e-06 2.6048370359543325e-05 2.5105634096642538e-05 7.304488062094184e-06 -4.4397789280236645e-06 7.304488062094184e-06 9.688765145161704e-05" free_energy=-152.39405137 dataset=MAD index=67 pbc="T T T" +C 13.57962811 13.95237670 18.56114934 -0.04025883 -0.04089470 0.07260142 +C 13.67959220 13.75405962 15.94829146 -0.01898776 -0.04915481 -0.06338646 +C 14.01939463 14.16463176 20.87734013 -0.09248856 -0.08677729 0.18721010 +C 14.30042007 13.61004292 13.66852378 -0.07886239 -0.11316273 -0.16211066 +C 14.60680534 16.86661097 17.07275580 0.04076006 -0.06350091 0.00378076 +C 14.65254734 14.77751936 18.45304545 -0.02683121 -0.01132251 0.02925873 +C 14.74257686 14.59701307 16.01068637 -0.03629409 -0.02034461 -0.03196533 +C 15.19253950 15.43265762 17.19498440 0.01098698 0.03363139 0.00445837 +C 16.73524508 15.52081536 17.24413404 -0.10356378 -0.02077526 -0.00598038 +H 12.50000004 12.95290007 20.11428113 0.06134106 0.05265822 -0.02033187 +H 12.73734153 12.49999992 14.49468802 0.04877789 0.06847099 0.01263613 +H 13.50979133 16.82738905 17.04309919 0.02101563 0.04963600 -0.00866949 +H 14.91731146 17.47288235 17.93541336 -0.02567913 0.03218119 -0.02058475 +H 14.97152405 17.34656823 16.15376296 -0.02385921 0.03021633 0.00902023 +H 17.05239354 16.13403596 18.09923349 0.02128522 -0.01285476 0.00240724 +H 17.11547753 16.00488251 16.33357321 0.02230766 -0.01250719 0.00406419 +H 17.18909938 14.52549058 17.33291747 0.01647819 0.01228966 0.00010845 +N 13.23014436 13.61743753 19.86905584 0.13886126 0.07845472 0.00028856 +N 13.43249339 13.21807795 14.68476423 0.13886355 0.07270566 -0.00285049 +O 13.89066596 13.98360334 22.08295199 0.05726498 0.06786250 -0.41133912 +O 14.26806815 13.24147478 12.50000006 0.02558056 0.12624407 0.38722917 +S 12.58739585 13.31808337 17.25541327 0.17013454 0.07528124 0.00114841 +S 15.27854407 15.16477559 20.05399820 -0.16418337 -0.14066784 -0.03950438 +S 15.49094286 14.74051364 14.42170381 -0.16264925 -0.12766935 0.05251114 +10 +Lattice="27.60379527 0.0 0.0 0.0 28.1574254 0.0 0.0 0.0 28.75611362" Properties=species:S:1:pos:R:3:forces:R:3 subset=molecules energy=-55.95917158 stress="1.7982780191620684e-05 -8.92804189893719e-06 -7.792099721044687e-06 -8.92804189893719e-06 1.6219959561651845e-05 3.796123299416953e-06 -7.792099721044687e-06 3.796123299416953e-06 2.122241677888301e-05" free_energy=-55.95917158 dataset=MAD index=68 pbc="T T T" +C 13.55860744 14.71086239 13.59177207 0.06728049 -0.09613530 0.03969834 +C 14.09066315 13.30996290 15.68719729 0.02886271 0.01278254 -0.11490430 +C 14.32863933 13.55434767 14.20698698 0.15940830 -0.14520027 -0.14107741 +H 12.49999996 14.67352480 13.88965780 0.01029144 0.03032898 -0.03748829 +H 13.03220114 13.05563771 15.85202100 0.00639566 -0.01653773 0.02136911 +H 13.65336907 14.69775426 12.49999992 -0.00125393 0.00334038 0.03878429 +H 13.96663653 15.65742549 13.98201180 -0.02603056 0.00273059 -0.02299621 +H 14.28242450 14.23240184 16.25611370 0.00251730 -0.00855153 0.02735209 +H 14.72922423 12.49999991 16.05590386 -0.00462519 0.01627418 -0.02240714 +O 15.10379531 12.86469714 13.54627242 -0.24284621 0.20096817 0.21166953 +4 +Lattice="0.0 2.96273961 2.96273961 2.96273961 0.0 2.96273961 2.96273961 2.96273961 0.0" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-24.27195066 stress="-0.380902062186676 -0.08875673972760545 -0.11373213114857106 -0.08875673972760545 -0.26903003451315877 -0.13334153664864165 -0.11373213114857106 -0.13334153664864165 -0.23693883252425" free_energy=-24.27195066 dataset=MAD index=69 pbc="T T T" +Co 1.38779153 1.64431888 1.78385186 3.25355533 -0.61764189 -2.61404061 +Fe 4.32475643 4.69695189 4.60295504 -8.64349815 -7.28482077 -7.11135260 +Sb 5.63707628 5.69087264 5.64411856 7.30077527 9.83567325 10.39997168 +V 3.08779255 3.19851363 3.10749735 -1.91083245 -1.93321059 -0.67457847 +20 +Lattice="4.96786651 4.41682885 0.01340857 -4.96786651 4.41682885 -0.01340857 -1.25055981 0.0 5.02646917" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-131.07976672 stress="-0.1983333806364827 -0.004004651414022182 -0.015924454294720915 -0.004004651414022182 -0.1638592897011021 0.06818499015760948 -0.015924454294720915 0.06818499015760948 -0.16663124258840764" free_energy=-131.07976672 dataset=MAD index=70 pbc="T T T" +Ca -1.07332396 7.23715379 3.83918452 1.00192964 0.03812333 -1.15015740 +Ca -0.44481007 1.70553399 1.09742471 0.69248330 0.60769008 1.83965879 +Fe -0.85753266 3.56107118 3.58772401 -0.47328486 -2.30385465 1.46771762 +Fe -0.29636913 5.27074714 1.15886549 0.10428859 -2.04106206 2.67780012 +O 2.27292062 4.10002880 4.97479286 1.68657005 2.51260027 -0.43707514 +O 2.99322834 4.68578564 2.64653640 1.50439539 -1.68632219 -4.21004837 +O -4.20529391 3.99730838 2.62099620 1.70976197 2.27946457 0.91761659 +O -3.46196715 4.71536514 0.08672673 -1.22679275 8.11118043 -11.88276505 +O 0.77812911 2.37161599 3.40454407 1.00769743 -4.89799261 1.19393799 +O 0.94154479 6.45711125 0.77792094 4.41726605 6.71800419 0.35982121 +O -2.37753947 2.26227792 4.11653219 0.57048296 3.36075654 0.83851791 +O -1.88150118 6.69172949 1.63899686 6.59167632 -15.78856920 6.67395414 +O -2.24198193 5.52582324 4.33548198 25.70512262 2.48091897 4.14876606 +O -1.23820507 3.64406723 1.62235883 -6.14494330 0.54560162 -0.78804884 +O 0.23245781 4.96518332 3.59663004 5.58824642 5.41940027 -1.64274188 +O 1.09219560 3.55564298 0.88370038 -0.87010861 -0.04968240 -0.72667969 +Si -3.47100690 5.26774095 4.12669335 -30.88165793 -0.05895011 -10.64028176 +Si -3.33736934 3.96927516 1.23732987 3.54040176 -15.30431953 14.89940136 +Si 1.99422395 5.38648333 3.60839807 -6.98328617 -5.31296897 1.49285636 +Si 2.65274827 3.45046384 1.14875008 -7.54024885 15.36998145 -5.03225002 +12 +Lattice="6.27403318 0.0 0.0 0.0 6.27403318 0.0 0.0 0.0 6.27403318" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-53.78067299 stress="-0.13912088215886168 -0.05103296645857535 0.013322723476854769 -0.05103296645857535 -0.23062555464421866 0.007008289894027644 0.013322723476854769 0.007008289894027644 -0.09207541036664214" free_energy=-53.78067299 dataset=MAD index=71 pbc="T T T" +Bi 1.17368326 3.90287019 5.58228771 -0.78371397 0.13090450 -0.27582234 +Bi 4.00935321 5.74511242 1.04738936 -0.66409696 -2.59024710 -2.74696236 +Bi 5.41657669 1.15341161 3.46089297 -5.63085522 -17.75675895 4.29461667 +Bi 2.40761763 2.24822105 2.27323995 -1.93897943 0.68119111 -0.11892091 +Rh 3.07953735 6.20017426 3.26146492 1.02540547 -0.11528583 2.64447288 +Rh 6.02394413 3.03246303 3.26662218 7.04538116 19.01653771 -2.76237955 +Rh 3.57089378 2.56686257 6.26731382 -2.23291771 1.33982487 -1.02783852 +Rh 0.02905103 0.07313220 0.34479338 2.81668065 -2.56036606 -1.16796544 +Se 5.72828622 2.18174359 0.55881214 -0.12025793 2.81473295 1.34663265 +Se 2.15252416 0.56046290 5.51501721 0.83236861 0.66288064 -0.16146971 +Se 0.97995617 5.74369712 2.57626132 -2.37016745 -2.80804737 -0.90710601 +Se 3.64496445 3.73601949 3.98709658 2.02115279 1.18463352 0.88274264 +12 +Lattice="5.07801019 -0.0 -0.0 -2.53900509 4.39768582 -0.0 0.0 -0.0 8.29477446" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-133.98592223 stress="-0.36567535901719733 -0.026950782310404313 -0.03979861275104683 -0.026950782310404313 -0.39872413698748194 0.05662166798108855 -0.03979861275104683 0.05662166798108855 -0.28595504008867384" free_energy=-133.98592223 dataset=MAD index=72 pbc="T T T" +Re 0.13914009 0.42540279 4.12829813 1.75294524 -5.25779821 -3.10817077 +Re -0.08000248 0.19309807 7.98822921 3.19808512 -5.32984944 16.23194138 +Re 3.77755390 1.10782363 2.30557428 19.61912483 -8.56711761 -2.00461601 +Re 2.46474072 2.73797456 1.86506477 1.45608861 27.34399656 -3.46197174 +Re 1.72581092 0.91385266 2.11192290 -22.35518551 -18.95148084 -0.37362255 +Re -1.15582367 3.73053401 6.20365527 1.37420831 -1.62063946 -0.88645819 +Re -0.24113495 1.31674673 6.20603918 1.70570078 14.70832341 -4.19216610 +Re 1.28059686 3.68308681 6.13094402 -3.82276706 -7.02540304 -2.72207786 +W 0.00940798 2.96371420 3.72788921 1.01915118 2.63564094 -0.78672017 +W 2.65832371 1.86038936 4.51114320 -1.40050613 -0.73818437 2.99277440 +W 2.63926129 1.25829573 7.82639244 -1.35481401 2.06325441 -1.58954155 +W 0.18481167 2.88032330 0.45823453 -1.19203134 0.73925764 -0.09937082 +12 +Lattice="-3.53154514 3.53154514 3.97310376 3.53154514 -3.53154514 3.97310376 3.53154514 3.53154514 -3.97310376" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-56.58329968 stress="-0.1739467835018355 0.1258947880535694 0.0010807781785851908 0.1258947880535694 -0.14569842611574327 -0.07393325761478993 0.0010807781785851908 -0.07393325761478993 -0.22678750561755798" free_energy=-56.58329968 dataset=MAD index=73 pbc="T T T" +Nb 3.64456002 -3.23796257 3.71052419 12.34463856 -12.01231709 19.82445351 +O 2.54405413 2.45423882 -2.23822703 -0.21456754 -0.06274558 -0.97368564 +O 2.50277518 4.53292388 2.53839684 -2.40108321 -6.14676478 -32.55454281 +O 0.91670164 -0.66038958 6.55007320 5.33186287 -7.17829071 -10.10838846 +O 1.04254144 0.82461021 1.86580973 0.30711345 1.25131187 -2.99102233 +O 2.00372783 2.07416747 4.32055760 0.47358409 1.26694325 0.24702719 +O 2.44731611 -2.17644893 3.58516534 -17.60413814 22.19415793 25.48238554 +O 1.13619837 5.49715591 -0.26998416 1.25555488 0.28761646 0.44844210 +O 1.53120512 1.48551420 0.39091531 0.67969647 -0.04756779 1.29448851 +Rb -0.00729730 3.46368078 2.63904740 0.19801023 -0.07505073 -0.35647104 +Rb 3.62432939 -0.07043480 2.40118479 0.04419309 0.73359460 -0.52396638 +Rb 0.10834162 0.04676518 3.95739121 -0.41486475 -0.21088742 0.21127981 +20 +Lattice="5.95058792 0.0 0.0 -2.97529396 5.15336031 0.0 0.0 0.0 12.86725012" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-123.05896678 stress="-0.07094372724228433 -0.0015886716900968525 0.009794612451755981 -0.0015886716900968525 -0.11137476111148108 0.02655933843220889 0.009794612451755981 0.02655933843220889 -0.10206428165725485" free_energy=-123.05896678 dataset=MAD index=74 pbc="T T T" +Nb 5.75144819 0.16523090 12.75792456 2.33570825 -2.57724428 2.32233284 +Nb -0.02090549 0.11458136 6.42243197 0.00977141 -1.87977160 2.34905566 +Nb 0.32096701 3.47944896 6.48590586 -2.36817118 -2.44243294 1.72356327 +Nb 0.08667757 3.79814250 12.64136670 0.24796327 -2.53527217 1.02920840 +Nb 2.98941810 1.71194877 6.44089699 -0.40315443 0.00046289 2.50313928 +Nb 2.88526094 1.46992857 12.57959091 8.34562835 3.22601609 12.02041367 +Se 2.30700679 3.54071190 1.74267499 -1.97361792 -0.07389152 -0.75188481 +Se 0.78874359 5.14398119 4.83501450 2.50243687 1.31067191 -1.51654667 +Se 1.94281099 2.74100149 11.12072512 -1.80762035 10.87216370 -4.25361283 +Se 1.35778385 4.90163195 8.47099868 1.49637508 -2.23737023 -3.52712199 +Se 3.99083376 3.28843007 4.78171218 -1.72670651 0.89148632 1.92763243 +Se -1.07728117 2.09957227 1.48091485 0.93461107 -1.31681791 -0.73674266 +Se 1.06521254 1.41873195 4.74484725 -0.07626978 2.79787156 -1.41594950 +Se 2.24343544 0.14833803 1.68258416 -1.73953129 -0.41919960 0.71132147 +Se 1.97921362 0.35266485 11.01431129 -6.54892259 -12.12430546 -2.42419604 +Se 1.07640670 1.87869765 8.43723888 -0.25291540 -1.21845390 -2.84635950 +Se -1.89106724 3.61665213 8.31467562 0.77112735 -1.03379317 -1.58476263 +Se -0.61913508 1.63908886 11.00348646 -3.14693447 2.52215764 -1.87700543 +Ti -0.21147482 3.41200374 3.41192250 2.97648780 -0.08288460 -2.68540231 +Ti 3.26518595 1.23180504 9.54731906 0.42373447 6.32060729 -0.96708265 +18 +Lattice="7.64990624 0.0 0.02828574 0.0 7.82348732 0.0 -7.53358828 0.0 11.2216915" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-50.78227875 stress="-0.02070306054237488 0.0076367957884010094 0.005356411676831779 0.0076367957884010094 -0.03942385883053325 -0.00048407943913994733 0.005356411676831779 -0.00048407943913994733 -0.02272779111070649" free_energy=-50.78227875 dataset=MAD index=75 pbc="T T T" +I 0.18487752 0.10689395 8.84872849 0.27114378 0.11669609 -2.46995311 +I -4.11910828 4.11108831 8.60627303 -0.28784328 -0.03735219 -1.29595550 +I -0.43915907 0.36218584 2.57618934 -0.78986926 -0.91620523 1.85054094 +I 4.35166002 3.71361032 2.68913533 -1.24231653 0.57904399 0.91522052 +I 2.44406039 6.13971591 0.32292140 -0.80101163 0.55864626 0.39139871 +I 1.54126284 2.07224495 5.03562586 0.09069573 1.55060062 0.98194529 +I -2.19699743 1.73752589 11.11770264 0.14446030 -0.60514389 -0.29301932 +I -1.57870005 5.63777943 5.39381969 -0.46386791 -0.02607137 0.98780679 +I 2.60884189 6.11273067 5.53546421 -5.35474315 8.70442531 -0.12896833 +I 1.38564064 2.06726804 0.46602560 1.95655211 2.60054280 -0.35737278 +I -2.13908438 1.76388674 6.30690484 -0.62830389 0.38900359 -0.40494204 +I -1.37542513 5.45711429 10.93772199 0.16874279 0.47274903 0.40920358 +K -0.43697919 4.56417282 2.74921499 1.40455343 -0.10782789 -0.50023851 +K 3.54794928 0.80806383 3.17679909 0.57323863 -1.13692982 -0.62862231 +K -0.05603049 3.95752350 8.32815207 0.02759970 -0.22807040 -0.19319482 +K -4.00589620 7.58572583 8.61291859 0.28261342 0.25031080 0.09126388 +Tc 0.14458136 7.80591835 0.09536603 -1.19978520 -2.07341226 0.51546040 +Tc 3.61829816 4.18705257 5.51619813 5.84814097 -10.09100544 0.12942659 +18 +Lattice="6.00414856 2.2871171 -0.00026683 -6.00414856 2.2871171 0.00026683 -1.34201934 0.0 15.46676641" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-56.32329893 stress="-0.07116942948091733 -0.014444847883527427 -0.010774209263758097 -0.014444847883527427 -0.05617459248972209 -0.002148506896999405 -0.010774209263758097 -0.002148506896999405 -0.07724607247620624" free_energy=-56.32329893 dataset=MAD index=76 pbc="T T T" +Ba 1.07031506 2.05103081 9.05262008 -0.07278326 1.11686656 -0.91095864 +Ba -2.10519537 2.34757860 6.71354693 -5.03561408 -5.98359246 -4.86101788 +Ba -0.59549611 2.52571615 13.80579004 0.12200148 -1.16370083 -1.73821312 +Ba -0.68075154 2.04586913 2.63855268 -0.25545001 2.03976729 -2.76322815 +Mg 3.08775884 2.13732399 12.51140744 -0.11416633 0.91882634 -0.48715815 +Mg -4.27835578 2.28537519 3.05877362 0.15880969 0.72579356 0.56084492 +Mg -2.18825579 2.19857930 10.09533353 -0.14115763 -0.90751465 1.35157222 +Mg 0.71621053 2.39451747 5.49776314 1.22321201 -0.39864769 -0.16395935 +Mg -4.19930085 2.63491792 14.55968458 0.63714972 -0.89992323 -0.29916362 +Mg 2.79121205 2.52926501 1.05320694 -1.12828472 -0.23535003 0.79690232 +Si 5.20454278 2.34104215 4.64301405 -0.09467675 -0.53471073 -1.27522283 +Si -6.52314544 2.26642727 11.00943640 -7.06717213 -1.98240872 -1.69286970 +Si -1.54582613 3.92366893 8.45871520 -0.40043179 4.35094381 7.08430719 +Si -0.53052475 4.41352742 6.74504512 5.64211830 2.89171744 0.35562274 +Si 3.53359800 2.24474004 15.22540800 -1.76551258 0.56616719 -1.12344480 +Si -5.09773609 2.30997917 0.52140399 2.46646124 0.44150374 1.48576946 +Si 3.04763124 2.53567362 3.72988888 -0.93391911 -1.27994219 0.50017659 +Si -4.69686590 2.80891493 11.44341244 6.75941595 0.33420461 3.18004081 +36 +Lattice="11.49699114 0.0 0.0 0.0 14.37233635 0.0 0.0 0.0 3.37810942" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-342.02010275 stress="-0.26236853620427014 0.00667441606697548 0.01292381457274102 0.00667441606697548 -0.20739209198676634 -0.0048739250208886835 0.01292381457274102 -0.0048739250208886835 -0.1823377263388913" free_energy=-342.02010275 dataset=MAD index=77 pbc="T T T" +P 4.92927563 11.31550842 1.45337013 0.32906740 5.64714594 3.32996362 +P 10.65442529 9.82924859 0.01439747 -5.85393193 8.37464529 1.24846331 +P 6.57139719 3.00369024 1.58999635 0.29565162 -0.81684898 1.70734677 +P 0.84163298 4.40019900 0.09768047 8.49329762 -2.26274844 -2.43458889 +P 2.85064803 8.27916193 1.64626305 -1.89873560 2.23207847 0.35160425 +P 8.47390354 13.07713086 0.13419658 1.52698524 3.22980754 -1.07493790 +P 9.04503014 6.01134078 1.83311990 -8.42144468 0.00310978 -5.08889303 +P 3.18256731 0.96940791 0.18508685 -1.35431547 3.49809453 -1.22284144 +P 7.63244646 9.30596878 1.37400506 8.21247433 1.88191514 5.23640784 +P 2.31972445 12.40353884 0.19243400 -8.73907728 -11.32683113 -4.31898918 +P 4.03206619 5.27328149 1.61174272 -8.84803945 -4.79456944 -1.27814852 +P 9.55420911 2.26146298 0.03875347 -3.26085712 2.46040604 -2.51365150 +Ta 5.41211798 9.10907453 1.53741824 -3.17170058 -9.75091006 4.06437414 +Ta 10.89559687 12.64040888 3.28963126 6.31116620 3.42225986 3.14484995 +Ta 6.11762636 5.48212836 1.46372265 5.43850391 4.35655852 3.60273238 +Ta 0.37004170 1.79126495 2.99904852 0.70877069 -3.14095355 3.15266054 +Ta 4.90629625 1.14421130 1.97935025 -0.75189507 -0.46770362 -3.62020276 +Ta 10.61116177 5.72071043 3.18437822 -2.73746310 8.65699177 7.37083458 +Ta 6.95084561 13.25848919 1.68943259 -5.68909818 0.85977992 1.79351170 +Ta 0.79716917 8.53731123 0.12394192 9.62132952 -4.61872853 0.23475833 +Ta 1.96279082 13.92875172 1.51640302 -4.49031103 6.05398596 7.52147016 +Ta 7.13670643 7.52375768 0.27754189 2.06014631 -3.62115881 -5.72540744 +Ta 9.80340076 0.55806675 1.48200140 0.24405879 -3.37965183 2.59010731 +Ta 3.73990580 6.80901522 3.18204219 1.66817814 2.27197482 3.58255523 +Ta 1.11459225 10.80830019 1.75431617 -1.54514249 0.13247381 -0.01921102 +Ta 6.68825307 10.68937040 3.29750847 0.53269089 5.51320763 -2.64252599 +Ta 10.72442794 3.94997996 1.49883239 -3.40036229 -8.05627163 3.02367263 +Ta 4.87868369 3.66982446 3.26527749 -2.52314640 -1.65232482 0.54779906 +Ta 10.20098718 8.19942953 1.85332818 -4.53602470 0.44857970 -2.47848153 +Ta 4.17578088 13.08735721 3.25632851 11.68157066 2.80566476 -1.10629880 +Ta 0.97232974 6.49590093 1.86484686 5.97119219 -2.79317709 -2.97884857 +Ta 7.13986707 1.32442790 3.28402644 2.84451285 -1.45839341 1.24088498 +Ta 9.22932760 11.65267395 1.96025974 -1.19790373 -7.54752761 -5.72250304 +Ta 3.59621974 9.98630618 0.16373693 -5.40458542 2.48598298 -5.83964100 +Ta 2.20512106 2.97729904 1.77625881 2.36568065 1.09420974 -2.25423926 +Ta 7.77891652 4.25779573 0.07263395 5.51875754 0.25892677 -3.42458692 +56 +Lattice="13.61928372 0.0 0.0 0.0 13.39506732 0.0 0.0 0.0 9.16486249" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-174.53454816 stress="-0.040049450988718364 -0.000955497958293513 -0.018519150613485223 -0.000955497958293513 -0.03306447312503438 0.013435391454689739 -0.018519150613485223 0.013435391454689739 -0.04072224637594712" free_energy=-174.53454816 dataset=MAD index=78 pbc="T T T" +Al 2.35352499 8.34159158 4.61238385 -6.93237043 -12.13616045 -0.96460144 +Al 8.87659915 12.09153184 4.84402685 3.10813623 -0.43821386 -3.62748838 +Al 11.17864693 5.17326354 4.53104313 0.35987375 -0.55656132 0.31473178 +Al 4.68519526 1.27482959 4.58268154 -2.21829102 -0.22834516 0.23864989 +Al 5.11234489 8.77367828 9.00541570 0.95440600 -1.55585171 0.84078205 +Al 11.82649964 11.01034161 0.23668899 -4.14650697 8.99868315 -6.88339968 +Al 8.47110377 4.97540915 8.83253101 0.00348282 -10.03857242 -1.94767752 +Al 1.60782222 1.96925158 0.08469359 0.51850595 0.69552398 -0.66628100 +Cl 6.64664328 9.22483807 7.21526785 -0.80327579 1.57248052 2.14971144 +Cl 6.28439185 9.27234435 1.65152325 -0.28901332 0.69676249 -0.81246372 +Cl 13.27326934 10.46778499 7.86402656 0.34854271 0.25200829 -4.22340102 +Cl 13.15653505 10.46730625 1.17606146 10.74848511 -4.44911783 12.21338315 +Cl 7.33643943 3.85742830 6.92970063 0.87290661 0.84502058 2.04168037 +Cl 7.11279745 3.62789324 1.74904857 0.58934003 1.20389516 -0.79428403 +Cl 0.22896290 2.72205530 7.38506746 0.76746694 -0.26235275 1.49597045 +Cl 0.46982334 2.73286780 1.94405696 0.70701811 0.04588652 -1.89754010 +Cl 3.21719282 6.88833929 6.10713241 -0.63279892 0.12509970 0.23165365 +Cl 2.92340240 6.95161049 2.78250825 -0.36069410 0.34074134 0.38445882 +Cl 9.53403452 13.20652317 6.29101566 1.93883983 2.52824969 3.57320906 +Cl 9.64327194 0.24409858 3.33503994 -0.27141911 -0.81957011 -0.30465200 +Cl 10.94296100 6.50362546 6.29431006 -0.40265553 -0.26073122 -0.56955631 +Cl 11.15070397 6.36551013 2.70658818 -0.63463806 0.02944542 0.39770947 +Cl 4.08867118 0.24336306 6.64028747 -0.18744462 0.33633678 -1.93628026 +Cl 4.04990089 13.38596430 2.81703815 0.14612413 0.31699146 0.92730623 +Cl 3.41507407 9.70119091 4.66729274 8.00887554 11.47960500 0.27930501 +Cl 9.97987022 10.35630655 4.55968222 0.45475376 -1.13994219 -0.01974507 +Cl 10.41832699 3.19593568 4.40931194 -0.65905176 0.63682797 0.09437641 +Cl 3.39472495 3.02646678 4.56258519 0.47212403 -0.36671516 -0.01600982 +Cl 0.27504715 8.19451454 4.44281611 -0.72180342 0.34041663 0.18682571 +Cl 6.99495796 11.92648371 4.52174052 -4.71026062 -1.16033747 -0.40005295 +Cl 13.26120320 4.50983345 4.64825934 0.71135206 1.12625474 0.09555330 +Cl 6.67426836 1.70597032 4.55756193 1.05613594 0.46185192 -0.03991952 +Cl 4.84600931 6.54306429 0.26871863 0.49279532 1.20754983 -0.96075221 +Cl 11.70784149 0.17883835 0.10799966 0.00132910 -1.65718842 0.06793378 +Cl 8.34799552 6.71649572 0.20945487 -0.18174721 7.11281943 1.74109097 +Cl 1.80817346 13.10598181 9.11571207 -0.17572343 1.57959882 0.20596930 +Cl 3.26111801 9.68961007 8.80713600 -0.20767845 0.44940893 -0.21085961 +Cl 10.26896907 10.13659034 8.97612599 -6.80626483 -3.41964728 -1.37138057 +Cl 10.28253115 3.68160398 8.98927069 -0.92691040 0.84460581 -0.13021381 +Cl 3.52793449 3.19694794 9.02195231 -1.60031279 -1.09218447 0.27991221 +Se 6.42129656 8.06080445 4.81803869 -5.56863620 18.41501389 -16.78311361 +Se 13.07683895 11.78103163 4.41625515 0.94106226 1.67780386 0.08538054 +Se 6.94565029 5.20796721 4.54119065 0.95053967 -3.89906595 2.20825363 +Se 0.24756862 1.97306395 4.70483632 -0.22942064 -3.83249425 -0.04352333 +Se 1.64718863 6.78812249 0.03679005 4.50698199 0.49580971 0.89096265 +Se 8.77799145 13.10241497 8.93074314 -1.99696933 0.69472897 1.97581630 +Se 12.34057843 6.19436644 9.12878418 -7.44299508 -0.66950923 -2.67350607 +Se 5.15820429 0.01089983 9.05060497 1.94449618 0.40239736 0.54669636 +Se 7.00270855 0.23685198 7.54340851 -1.00010899 -0.42881804 0.19878519 +Se 6.78483188 13.31898267 1.64039372 1.08406596 -0.30737505 -1.34489713 +Se 0.11655274 6.88571279 7.65856134 0.16204452 1.27672341 -4.86468715 +Se 0.13889014 5.98543273 1.42616267 3.48616349 -0.89201371 6.45806445 +Se 6.80950635 6.96503155 6.16530473 5.05393163 -17.04293340 17.83217629 +Se 6.76441576 6.80539677 3.11933372 -0.36366410 0.23154577 -5.44296129 +Se 0.03636294 13.28478372 6.28348609 -0.47265777 0.20119949 -2.29431620 +Se 0.03201580 0.02524434 2.62947860 -0.44646681 0.03241481 3.26721535 +22 +Lattice="10.79906887 0.0 0.0 -5.39953444 9.35226798 0.0 0.0 0.0 8.37961478" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-71.60079335 stress="-0.06957782933091218 -0.005331866018450891 -0.014723788565970319 -0.005331866018450891 -0.04320827521215069 -0.008526930790675534 -0.014723788565970319 -0.008526930790675534 -0.07596489212857699" free_energy=-71.60079335 dataset=MAD index=79 pbc="T T T" +Ba 1.29390318 7.18648622 3.30649510 9.94795872 4.24274724 6.23469091 +Ba 5.16546996 5.57674702 7.91345044 1.45402102 -1.06737590 -1.52880866 +Ba 7.33889656 1.02706289 7.50717345 2.45927289 5.72165011 0.91287504 +Ba -2.19628963 7.46927514 3.60341225 -1.54407359 0.31947453 -0.56560021 +Ba -0.33716054 4.04483776 4.31537190 -1.74153091 -5.85524596 -7.46387654 +Ba 3.08818699 1.37401305 7.43895559 -0.04449914 2.56287220 1.25985886 +Ba -0.00621179 6.32850457 0.43714607 0.31190565 -0.70307309 -12.79771684 +Ba 5.06016792 3.41855780 4.37185326 0.87554524 -0.80334237 0.52830410 +I 3.67298702 8.29827458 0.12611295 0.75818368 -1.47074342 1.21472802 +I 5.33462458 6.78093934 4.23776501 -0.35024388 0.56853708 0.46560661 +I 8.60287719 0.89469248 4.25770406 0.24236863 0.44894114 0.26563655 +I -3.19450513 7.96793901 0.00293312 -0.17339633 -1.00544185 0.76879037 +I -0.19836119 2.80675422 0.42708885 0.20918613 -0.15524403 -0.13540756 +I 2.31069998 1.13320458 4.42266323 -0.73883110 0.29420781 -0.91742946 +I 7.23816262 4.37183532 2.13897745 1.20021996 0.08295351 -0.73108102 +I 0.02567608 9.05052715 6.10316698 -2.86621616 -3.42633512 -2.97405536 +I 1.81800888 4.72934578 5.65201900 5.76546993 2.02050730 3.95691568 +I 3.61054627 4.14557524 1.75617511 -2.39362335 -0.13961912 -0.76212943 +I 5.65619153 0.29375913 1.79989475 -1.26464260 1.14817951 -0.22295094 +I -2.21316485 5.13122246 5.84391947 -3.98868487 2.11571997 4.02348801 +O -0.14609861 6.29691766 2.33568053 -7.64752169 -4.56295646 6.84243761 +O 5.53959069 3.30213114 6.60143195 -0.47086821 -0.33641310 1.62572426 +10 +Lattice="2.38110825 1.37473349 4.58835953 -2.38110825 1.37473349 4.58835953 0.0 -2.74946697 4.58835953" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-48.37250319 stress="-0.3743117329976708 -0.12569367776034898 0.10717652363087085 -0.12569367776034898 -0.5151245184054055 0.21266412301027632 0.10717652363087085 0.21266412301027632 -0.21102579803666052" free_energy=-48.37250319 dataset=MAD index=80 pbc="T T T" +O -1.54753083 0.41496515 7.89542296 -6.13237127 -4.73063413 -0.37321347 +O 0.67282535 1.08658838 7.88740738 19.44326671 36.02866745 -15.76993873 +O 0.98877827 -1.67950608 8.13171628 1.11773865 4.47147359 -1.18643903 +O 1.87818352 0.13241505 5.95412604 -2.04162995 1.16842648 -0.20496532 +O -0.98505327 -1.21525344 6.09899331 5.28711943 -4.81231108 1.13512486 +O -0.74002863 1.45040088 5.67364990 0.04142706 3.73128291 0.39836196 +Si 0.09714698 0.35610704 11.47687411 -6.24522924 -0.73278428 1.87908934 +Si -0.24026861 0.39587429 2.69253361 1.20324776 -5.79080233 -4.35624882 +Zn 0.13751488 -0.00064792 8.42928052 -14.70292853 -31.31726987 18.26038616 +Zn 0.11883337 -0.21462945 5.09991661 2.02935938 1.98395126 0.21784305 +10 +Lattice="7.76022872 0.0 0.0 0.0 7.76022872 0.0 0.0 0.0 3.60465425" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-56.76190973 stress="-0.11256379863410376 0.012915994891791146 0.01341802123492826 0.012915994891791146 -0.1227697646666347 -0.020888858410185087 0.01341802123492826 -0.020888858410185087 -0.08949445887458053" free_energy=-56.76190973 dataset=MAD index=81 pbc="T T T" +Pb 4.15329373 3.92098166 3.58877160 -3.22841218 1.42839778 0.97968047 +Pb 0.03132665 7.68647108 0.15930110 0.77306501 1.82674246 0.69968769 +Pd 6.76042693 4.67275452 0.05558164 -0.03929402 1.06836490 1.12690914 +Pd 2.94946932 6.81915502 3.46495533 -1.28216493 -2.05304833 1.81835887 +Pd 1.23858884 3.11986811 3.50411979 -0.32595656 0.07138761 1.16122467 +Pd 4.75929698 0.86836059 3.55676696 -0.92165597 4.25612089 6.08757680 +Y 2.55740316 1.26674807 2.21558581 -1.58342634 1.24008864 -2.74255551 +Y 6.13104824 2.52649937 2.28094216 3.76384546 -0.19209512 -3.43061485 +Y 5.42863106 6.91770503 2.33119825 0.94272620 -6.40840309 -5.12704604 +Y 0.96052417 5.45640073 1.91510194 1.90127332 -1.23755574 -0.57322126 7 -Lattice="5.11835076 0.0 0.0 -2.55917538 4.43262179 0.0 0.0 0.0 27.06462451221231" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-32.03215536 dataset=Alexandria pbc="T T T" -O 2.00493272 0.00000000 14.56462451 4.83400000 -0.00000000 0.00171780 -0.00000000 -0.00051798 -O -1.00246636 1.73632267 14.56462451 4.83400000 -0.00000000 -0.00085890 0.00148766 -0.00051798 -O 1.55670902 2.69629912 14.56462451 4.83400000 -0.00000000 -0.00085890 -0.00148766 -0.00051798 -O 0.00000000 0.00000000 14.35461632 4.73200000 -0.00000000 -0.00000000 -0.00000000 0.00204077 -Pt -0.00000003 2.95508121 13.37591352 8.54400000 0.00000000 0.00000000 -0.00000000 -0.00236903 -Pt 2.55917541 1.47754058 13.37591352 8.54400000 0.00000000 0.00000000 -0.00000000 -0.00236903 -Pt 0.00000000 0.00000000 12.50000000 8.53300000 -0.00000000 0.00000000 -0.00000000 0.00425124 +Lattice="5.40768438 1.97204131 0.00848886 -5.40768438 1.97204131 -0.00848886 -4.15201993 0.0 5.47102244" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-55.04710618 stress="-0.050627938266567425 -0.0465345002555164 0.013409322218965188 -0.0465345002555164 -0.1757294158426906 -0.013141674317708282 0.013409322218965188 -0.013141674317708282 -0.24717924212516384" free_energy=-55.04710618 dataset=MAD index=82 pbc="T T T" +C -3.86327980 3.81129956 5.46154284 -1.69377415 2.13276562 0.35521567 +Re -0.60861281 2.15664258 4.95483371 3.16496335 -2.01099509 -0.62483565 +Re -3.15539534 2.22465673 0.26536975 -4.74355614 -6.27305867 -5.64574654 +Si 2.70089910 1.53306562 1.78682080 1.76137301 9.13256117 0.44261234 +Si -6.51899939 1.81205311 3.21865962 1.13723120 0.70957130 4.58372253 +Y -3.48996217 2.47965876 3.65668686 -2.88136886 -5.07331436 4.59213201 +Y -0.59577589 1.73630625 1.72868117 3.25513158 1.38247002 -3.70310037 +6 +Lattice="4.1743905 0.0 0.0 0.0 4.1743905 0.0 0.0 0.0 7.2941549" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-25.53886432 stress="-0.12576331236152313 -0.011578080393369826 0.023417909344642465 -0.011578080393369826 -0.12500744916624365 0.022125147502339588 0.023417909344642465 0.022125147502339588 -0.09862234116304988" free_energy=-25.53886432 dataset=MAD index=83 pbc="T T T" +Br 2.24898210 0.22766946 5.18863932 -1.30109332 -1.22705072 -2.04414297 +Br 4.02644046 2.15310875 2.50531762 1.12576521 0.90222404 0.90579342 +F 3.99872150 0.29498230 0.12244742 1.80062905 -5.03217241 2.57559314 +F 2.14277183 2.06613032 7.29154491 -4.62304028 1.16536853 3.00333496 +Sr 2.27382206 0.25376157 1.49813663 -2.36232235 -1.34104290 1.08436431 +Sr 3.92815377 2.00056083 6.43818487 5.36006169 5.53267345 -5.52494286 +44 +Lattice="6.51786317 0.0 -0.03343763 0.0 20.69327157 0.0 -4.10638773 0.0 7.18620787" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-151.20678392 stress="-0.09925419231906946 0.04284418060333739 0.00803722888152632 0.04284418060333739 -0.10083440252631604 -0.0061483339427842445 0.00803722888152632 -0.0061483339427842445 -0.06477681240797195" free_energy=-151.20678392 dataset=MAD index=84 pbc="T T T" +As 0.39782508 2.45657401 1.41345429 -0.12501198 -3.05043705 6.02035730 +As -1.81261652 7.96670635 5.21169148 9.79600594 -0.92941307 -14.79482507 +As 1.80133935 18.50702226 6.17251848 30.16846784 -4.43616107 -33.18360984 +As 4.25331526 12.87816951 2.05499474 -8.49647966 5.82708295 -10.94382865 +Cl 2.93665044 2.23278248 4.71196559 -8.51898676 -2.07409470 -8.50359195 +Cl 5.20233008 8.32817021 0.90889545 -0.63284433 1.04285784 0.61081870 +Cl -0.71718981 18.59871269 2.43683351 2.54782001 0.38396863 2.79477287 +Cl -2.55736259 11.84787821 6.11003126 -0.79090778 2.16368488 -0.85640637 +Cl -0.74903945 0.82480835 5.48257977 -1.49323234 1.84882523 -0.07046778 +Cl 1.56372063 9.39557054 1.77651017 -1.15445039 -1.71392375 0.85037948 +Cl 2.80328294 19.42974020 1.67189379 -2.05850070 2.12808838 0.75140941 +Cl 0.49165800 10.84290741 4.99306251 1.28063371 2.14883249 0.18849272 +Cl -1.81363221 4.07826410 5.84212761 1.76973381 2.99812952 0.57127162 +Cl 0.28373648 6.43785495 2.00201396 3.47255667 -12.12336991 -1.51315215 +Cl 3.75593023 16.58853932 0.85822166 0.28044079 0.98030633 1.12237732 +Cl 1.70462866 14.34453674 4.57610636 -20.65624530 29.66282818 -0.48509693 +F -0.09330892 3.40459424 0.20149480 -1.83879547 4.88532313 -3.83820189 +F 4.27739587 6.92620685 3.85120176 -0.00368785 -0.83598194 -0.34611057 +F 2.37153528 17.16143668 6.75547401 4.65620568 -6.11863129 4.99124807 +F -1.69938003 13.92146570 3.18504063 2.44721601 3.67046479 3.82046582 +F 5.87358011 1.28691725 0.51835084 -0.70358842 -0.69403386 1.38322328 +F 3.78334628 9.32143255 4.62933895 -0.96298450 0.28762405 -1.87148619 +F -2.89803990 19.67986971 6.29314419 -2.76257312 -1.71005501 0.64290493 +F 4.74637249 11.61149587 2.58009312 12.02245940 -13.84126433 7.34209249 +F 1.68235292 3.50342861 1.95710936 0.04756812 1.26057196 -0.05955619 +F -0.58946900 6.71589865 6.05030502 -1.18950467 0.30386358 -1.70110346 +F 0.70569950 17.43018827 5.41991319 -2.72037223 -2.11188412 -2.77169758 +F 3.10701096 14.05944181 1.53641254 -1.16756881 1.23095831 -0.68352411 +F 0.92868630 1.43996696 2.70560129 -0.16499841 -1.48561710 0.35614721 +F -1.07648933 8.99017321 6.07013914 5.90790545 6.74343143 6.59077225 +F 1.33841019 19.72080907 4.71045404 0.66051566 -0.56987025 1.38266513 +F 3.55107049 11.50322184 0.99137347 -1.55131797 0.99210391 -2.62083548 +F -0.89440938 3.21738510 2.82115448 1.64984415 -0.99795811 -2.62549952 +F -2.86808390 7.62692572 6.13256579 -14.07829570 -5.91367908 12.11862663 +F 2.89937855 17.49530317 4.40598952 0.12521700 0.84667016 0.35523149 +F 5.33047120 13.29664292 0.67497516 -0.04357863 0.16981591 1.13022860 +O 1.71686864 1.67690058 0.26153270 -1.32135800 1.54549417 -0.72731858 +O -0.33775984 8.72987917 3.75318237 -0.99092996 -1.56251278 2.11303895 +O 0.81430144 18.87626554 6.96019335 -30.42199184 13.62131576 29.14142645 +O 2.84608025 11.98626447 3.06741241 -3.17900116 5.52848052 4.45607252 +P -2.52041509 2.37414836 6.03750545 10.77106230 -4.11387873 7.50855744 +P -0.02473061 8.01574133 2.50903570 -0.80919429 13.30571411 -2.28883387 +P 4.30580918 18.45037401 1.38335942 -0.51809310 -3.31274385 -5.28073932 +P 2.57702644 13.14611717 4.60394096 20.75084084 -35.98092622 -1.07669517 +28 +Lattice="0.0 6.17782151 6.17782151 6.17782151 0.0 6.17782151 6.17782151 6.17782151 0.0" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-257.35549276 stress="-0.14605129955220478 -0.005452188720391046 -0.010501710505299118 -0.005452188720391046 -0.145464366009553 0.004685370652988123 -0.010501710505299118 0.004685370652988123 -0.13742453921844172" free_energy=-257.35549276 dataset=MAD index=85 pbc="T T T" +C 1.57644550 4.64376662 4.51577142 0.45777998 1.27576169 1.13285305 +C 4.80663228 1.67433203 4.67948499 -2.15672515 -0.74739562 -1.13684099 +C 4.69091656 4.80447474 1.68356565 0.54329435 -0.96733260 -2.57789299 +C 1.52778780 1.53314620 1.74407549 -5.47291145 1.26707038 -12.82391363 +Os 5.04491499 7.05615495 7.31714684 2.10939692 6.63248508 -2.69454222 +Os 7.37397625 5.46137541 7.36100104 -0.33318294 -1.32379814 -1.50310488 +Os 7.12048053 7.38922509 5.18702219 -0.90428341 -1.85647836 0.20642189 +Os 5.20103824 5.14678190 5.03505896 -0.11172589 0.75585796 0.70731435 +Os 10.39090390 8.21110980 7.92860445 0.43543941 1.82151454 2.88314222 +Os 8.54757775 10.49802306 8.13994871 -2.97794982 -0.54336101 -0.09861938 +Os 8.27662727 8.40517649 10.28086157 -2.66222796 -1.71591510 -0.58666455 +Os 10.57210749 10.59552298 10.25887551 -0.65435885 -0.68259401 1.70917670 +Zr 7.73982091 4.50119176 4.45473702 -0.07722298 4.70494806 2.17606156 +Zr 4.34665665 7.99582718 4.54184165 6.90941013 -1.28102328 -0.95102760 +Zr 4.66966954 4.91230070 7.77818438 1.36518510 -5.10454926 -0.66178856 +Zr 7.85044809 7.97867322 7.70773071 -1.86800134 -0.80530091 0.13761852 +Zr 6.35092246 6.48693363 9.98387454 -1.36215093 -2.20968274 0.01106216 +Zr 6.47923328 6.20354281 2.19724069 -4.92006210 -3.61492457 1.43766633 +Zr 6.21014183 10.04844384 6.11976370 0.23505617 0.95372172 -0.61504284 +Zr 5.97031071 2.49800250 6.13555088 2.48426559 1.18562483 0.57371704 +Zr 10.18765091 6.20817049 6.32397789 -1.21223776 -0.52596853 -2.94624146 +Zr 2.24108747 6.66575858 6.07661452 -0.50313091 -7.12253572 -0.57113148 +Zr 2.96845868 2.97530093 5.42701066 1.50827128 2.92109094 0.09293606 +Zr 3.09864175 2.65983022 0.77107787 1.27296408 8.18499226 -1.39635573 +Zr 3.21602919 5.59712816 2.99605031 -1.68457950 -0.68136661 1.50300052 +Zr 2.71543574 1.27256822 3.00045127 13.89589461 -9.86180645 10.72765236 +Zr 5.00914010 3.16172738 2.93770876 2.97184564 -0.69107475 2.19706835 +Zr 1.04863281 2.89226161 3.07136494 -7.28805227 10.03204021 3.06747519 +28 +Lattice="5.06093026 2.92192945 8.4571055 -5.06093026 2.92192945 8.4571055 0.0 -5.84385889 8.4571055" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-153.4359769 stress="-0.14519934294375145 -0.001449698197967863 -0.011489492238882132 -0.001449698197967863 -0.17216831017810344 -0.0021411985392016525 -0.011489492238882132 -0.0021411985392016525 -0.18698806047388805" free_energy=-153.4359769 dataset=MAD index=86 pbc="T T T" +Mo -3.53142725 3.09574370 9.90863344 -5.73200587 -3.53216877 -8.86200703 +Mo 0.32866921 4.69918448 15.80420956 17.40854295 -0.25880562 -1.57057289 +Mo -4.35230002 -1.45461753 16.17542676 10.14181139 -3.57964997 -2.53947059 +Mo 3.66976221 -2.85920082 16.00027106 -10.05934146 4.86695702 -6.60773722 +Mo -0.80644684 -4.64108599 9.64201491 -0.71644724 3.84401197 2.85061967 +Mo 3.98629810 1.59192946 9.38925917 4.00398185 -1.07448231 12.91456250 +Mo 1.07284510 -4.38796363 11.89740790 -6.31255435 -10.02988170 -3.72012094 +Mo -3.32165498 -2.91515433 13.34607159 -1.55912662 0.79762110 -1.13307018 +Mo 4.41527515 -1.52943683 13.38822409 0.02163295 2.33371203 4.84530822 +Mo -0.58744136 -1.08305221 21.74677056 -10.82587466 -14.69365642 20.20760472 +Mo 3.47449153 2.92138957 11.78528740 2.61821233 1.25874418 0.16966432 +Mo -4.51880159 1.15446140 11.90877907 1.99172783 3.36719116 0.91071141 +Rb 0.14103330 0.51011655 9.45991507 -0.82312315 -1.65350814 -0.24992672 +Rb -0.21946603 0.31593088 15.44021278 0.59475500 -0.38594486 0.10959442 +Te -0.03645039 0.04083797 5.52960562 0.76596089 -0.42133740 0.66929065 +Te -0.09142555 -0.05643802 20.14044816 6.65746932 10.00153981 -28.90106449 +Te 1.96201967 -3.13438431 9.79653773 0.58317548 2.85321955 -1.86900749 +Te -1.65535341 -2.91939002 14.96628496 3.69384846 -0.32925039 5.76936578 +Te 3.91346114 -0.31239975 15.55742809 -7.93397649 7.86464916 0.07333957 +Te -1.46100757 3.31707214 15.95427946 -9.10527994 -10.21408722 -6.66261183 +Te 1.81085176 2.95981893 9.61731339 -1.81613694 2.31234874 0.09915739 +Te -3.44092097 0.37012259 9.71416780 -0.06810044 -1.40003169 -1.83204371 +Te 1.66977580 -2.73085670 13.10699336 4.72827840 10.68587267 9.18615476 +Te -1.24837106 -2.89745817 11.66371600 -0.18050455 0.48983686 -1.08956498 +Te 3.33627328 0.29248692 12.02067858 -4.32591729 -0.46537693 -2.20271060 +Te -1.85463235 2.81580112 11.36828605 7.69120672 -1.89715749 7.02131430 +Te 1.59011134 3.33246898 13.38051772 -1.54778914 -3.35631597 2.09660660 +Te -3.19319931 -0.37799727 13.69442484 0.10557455 2.61595062 0.31661437 +4 +Lattice="3.55010418 0.0 0.0 0.0 3.55010418 0.0 0.0 0.0 3.55010418" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-32.67296256 stress="-0.2773272508358899 0.10318608023842661 -0.03638091522075467 0.10318608023842661 -0.22355183660160924 -0.08026823250347108 -0.03638091522075467 -0.08026823250347108 -0.28675430530910917" free_energy=-32.67296256 dataset=MAD index=87 pbc="T T T" +Mn 0.30280312 1.63476916 1.65464132 -2.96898643 5.86508137 1.44206892 +Mn 1.74292106 0.26686701 1.72068359 2.18340929 -3.70065176 -0.62400804 +Mn 1.78723757 1.74185752 3.31325933 -0.43268560 3.62246184 1.25741960 +Rh 3.47919727 0.25595254 3.54492674 1.21826274 -5.78689146 -2.07548048 +44 +Lattice="0.02854595 7.29169925 -0.03047763 7.29932338 0.0169865 -0.01723236 -2.20303267 -0.57811396 -13.28143094" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-268.85351365 stress="-0.19735842838732304 0.00563728597880187 0.045991822351774514 0.00563728597880187 -0.16261200452413943 -0.04356005930554145 0.045991822351774514 -0.04356005930554145 -0.2180773905286036" free_energy=-268.85351365 dataset=MAD index=88 pbc="T T T" +Ba 0.30702073 0.42079252 -2.12041101 0.76365994 1.88396708 -0.07365772 +Ba 4.61782888 6.31947297 -11.49091858 -1.37485262 -7.19895960 -1.62059734 +Ba -0.49610177 1.66809833 -11.15903125 3.82539980 0.70089253 2.13430578 +Ba 4.47579502 5.63245371 -2.28067965 2.44742528 -1.50753237 7.09174764 +Ba 1.13578394 4.26665852 -4.79165205 1.42920640 -2.24231380 1.98664576 +Ba 3.09506311 2.60701119 -8.41800547 3.27534631 1.07198340 -3.18151056 +Ba 4.39169072 0.94650032 -5.01059833 -0.78006598 2.45956083 1.40874043 +Ba 0.90796716 5.95049749 -8.56288890 -1.76888842 -0.17794146 -3.08901240 +O -0.66687775 6.71531007 -4.33946086 0.86612586 -0.26292051 -1.27979196 +O 5.24354730 -0.39023248 -9.42845498 2.39366855 2.65253788 1.96074645 +O -1.16538893 2.51244911 -8.84959154 -0.90967080 1.18584256 -0.04679691 +O 5.94171070 3.84257202 -4.69106755 9.83337079 -8.97557141 6.28372717 +O 7.08052650 5.92865097 -0.70644275 3.03101331 -1.87264435 -0.43538155 +O -2.08216604 0.86009881 -12.70757838 12.40015698 -7.17762343 -6.80778539 +O -0.36793249 1.30991009 -6.54510587 -4.40463691 -5.98443014 7.81513508 +O 5.96111219 5.40274412 -7.19379536 -2.44436397 1.82871300 0.91900018 +O 0.65495408 3.82921409 -1.91438852 -8.07028137 -13.62390665 -9.94273558 +O 4.73933328 3.19080430 -11.18051148 -1.08701895 -3.16953231 -2.54994212 +O 0.91872131 3.33522987 -7.36462871 14.64705268 19.89877273 6.56872730 +O 3.91325936 3.49680409 -6.38553008 0.51706483 1.73374273 2.93606500 +O 1.58385791 1.48410350 -4.41633419 -1.61063377 -3.14533858 -2.20113214 +O 3.48475916 5.41823023 -8.94209333 -9.51869669 -10.54567464 -6.86997835 +O 1.27367871 1.19297905 -8.60017516 -3.19339277 -0.02122268 0.42251917 +O 4.29981713 5.16919958 -4.37757231 -25.12532446 15.45809236 27.23836979 +O 2.12312687 5.48965348 -2.32076847 -0.48609625 2.30759120 -0.33042135 +O 2.66360599 1.20542584 -11.31490531 1.47131329 -2.30203854 0.71117575 +O 2.91833311 1.31388773 -0.21428813 -27.85575328 -7.30220220 20.74699379 +O 2.75449236 5.61055267 -12.91354650 -4.40721857 -1.45765198 1.55966365 +O 3.61587259 2.75706259 -2.62961603 -0.97392231 -1.34186070 1.25768255 +O 1.63167431 3.71994513 -10.83444678 2.06388037 -3.77244275 5.97858056 +O 3.49732849 0.47160161 -7.24035672 0.32651224 -2.50194787 -0.59808448 +O 1.19437708 6.39824799 -6.20510474 14.43497340 -18.14153979 -10.40318773 +O 4.75981864 3.11671362 -0.23793712 2.62093235 -2.71697278 0.21983050 +O 0.04727452 3.76912556 -12.92755313 -0.24472478 -3.24467138 0.77115133 +O 4.88886816 0.81320192 -2.01750226 10.11695041 -10.20194549 -9.66408005 +O 0.21806415 6.18701015 -11.27192569 0.58421437 -2.44777446 0.18330418 +V 0.44669067 0.09959327 -5.55605148 -12.46616154 21.59581852 16.36787872 +V 4.26616164 6.42741181 -8.24664127 11.69918261 8.98999258 10.60924323 +V 0.03685388 2.30245040 -7.69142032 -11.39355737 -14.84646336 -15.61588486 +V 4.99233116 4.73402654 -5.38370111 14.52739699 -9.81729166 -42.57546177 +V 1.24881730 4.73674017 -0.99351994 1.67114620 13.73152810 6.30678312 +V 3.97795675 1.57892358 -12.33995138 -18.16101216 18.37634447 4.36205654 +V 3.94150890 1.47505372 -1.05769902 18.72848088 21.51113332 -13.86927530 +V 1.03121065 4.65850600 -11.88658565 2.60179915 10.61390162 -4.68535611 +48 +Lattice="16.24138236 0.0 0.0 0.0 5.35486977 0.0 0.0 0.0 8.23270283" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-265.49920399 stress="-0.14151310447707666 0.01830266473702373 -0.00721246369468931 0.01830266473702373 -0.14442930966902798 0.008419356695683474 -0.00721246369468931 0.008419356695683474 -0.18086674154894772" free_energy=-265.49920399 dataset=MAD index=89 pbc="T T T" +Cr 1.96721096 3.63195306 0.35489618 -10.09581453 40.36308515 -23.42325047 +Cr 9.80780635 4.06474847 3.64713239 2.99079541 -0.13252360 0.35396099 +Cr 14.75660071 1.12529311 7.91166183 -33.36859051 -2.72370365 -14.61627357 +Cr 6.38849513 1.31984993 4.37786059 -0.49228509 2.75083295 -1.59379249 +Cr 6.55911377 4.03444815 0.84224765 11.96892019 0.32638472 16.00277301 +Cr 15.02205944 3.72084438 2.98438705 -1.94544343 3.50324042 -7.36566360 +Cr 9.44356623 1.16275557 7.14255977 2.26422286 0.83170157 -4.40167902 +Cr 1.24552189 1.49405145 5.07890652 19.83132763 -31.94736318 -8.63266935 +Cs 3.43070812 3.70665488 3.99032141 0.45622814 1.14801314 0.33713176 +Cs 12.26006506 3.96028861 7.90727183 -0.94242555 0.07348804 -0.08710083 +Cs 12.20312359 1.60472911 3.93461549 1.45435512 -0.94466559 -0.26801035 +Cs 4.58946173 1.41527211 0.57392724 0.33155852 -0.93157714 -1.03263138 +Fe 7.59140499 4.12279413 6.07512316 -3.88187703 -8.15055152 -2.68059798 +Fe 15.72738272 3.73363631 6.26501259 -3.25060324 1.29381896 2.03438818 +Fe 8.96739797 1.32394287 2.08037840 -10.87743924 -3.56146133 -4.36166965 +Fe 0.62678223 1.39921344 1.61547677 5.50454493 -3.50414912 7.62193028 +O 3.03074021 4.30727587 7.62558562 3.01878743 -1.15093143 -1.38879946 +O 11.19622447 4.00949258 4.71327753 -2.75541804 0.50218507 -1.52965201 +O 13.41336270 1.47229397 0.97589521 2.77698129 -1.47270679 -3.26385025 +O 5.13140336 1.70444905 3.17457072 2.11229811 -2.32969156 2.38881542 +O 6.13887109 2.94323156 5.16525563 0.96617596 -2.77517130 -0.05408733 +O 6.45946234 0.00448604 5.53860245 -3.77193041 4.08098460 -2.58552052 +O 14.42295935 2.72171634 6.84555415 -0.06638219 -3.39355650 1.18751989 +O 14.73746982 5.12093720 6.50073472 -3.62654162 4.41763141 3.30649785 +O 10.00270570 0.18523078 2.61906465 4.31678521 -6.64169754 1.94786822 +O 9.88078197 2.40294271 2.61624017 6.01422810 10.47874687 4.75947163 +O 1.82842364 5.20162620 1.53813686 1.41097099 -2.05713951 -1.70280121 +O 2.13207415 2.61479255 1.11749160 6.45368545 -33.14402744 23.95807536 +O 6.59460542 4.15087662 7.65671569 -3.60379900 0.05851541 -15.03847073 +O 14.76788035 3.95923001 4.48116479 -1.97038788 -0.40523767 2.72985217 +O 9.58082442 1.48353004 0.45058595 2.43653894 0.14318630 0.09938796 +O 1.80986803 1.29356556 3.56573047 0.47108982 0.82776127 -1.39601838 +O 0.43419078 4.06146416 7.76836785 2.13360263 -2.22472542 3.28705652 +O 8.32611901 4.15951263 4.57076475 2.61707268 -0.93717951 -3.84389574 +O 15.91627471 1.27164914 0.29170409 24.81926583 3.34752070 7.96352980 +O 7.98258453 1.00342982 3.50452024 -4.25168447 1.52486556 4.48816955 +O 7.48188139 0.12915453 1.55755139 -1.17199535 -1.89386089 -2.06196542 +O 7.46168280 2.72678451 1.33078554 -0.05953130 0.04559206 -0.36130530 +O 16.09717707 5.04558738 2.42178628 -2.80341298 -2.52605466 1.19906388 +O 15.97770092 2.25641478 2.86703308 -2.22420636 1.96719345 0.90061329 +O 8.44941156 2.36033637 6.72693053 -0.34635349 1.37041216 -1.12626483 +O 8.25952739 5.25123644 6.94097183 7.20711407 5.83756372 4.76687828 +O 0.50647971 2.48046548 5.52720213 -16.89662283 22.98050624 9.58948125 +O 0.33745256 4.85376957 5.48613782 6.15134075 5.42812501 -4.03797979 +O 5.33893250 4.03444842 1.69795519 -9.02058488 0.27370825 3.90040190 +O 13.38421380 3.97927741 2.17183426 4.45226639 -0.94861796 2.24101400 +O 11.01843347 1.38137268 6.38971565 -3.51043697 -1.08409064 1.81958212 +O 2.58686063 1.18413927 6.00820380 -1.22639008 1.30562092 -0.02951366 +56 +Lattice="13.50903808 0.0 0.09265799 0.0 4.64156278 0.0 -7.04607016 0.0 13.46087581" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-268.48667364 stress="-0.1033520441943026 -0.02689771330484265 -0.021546677932900223 -0.02689771330484265 -0.12071700748786761 -0.04752734210537796 -0.021546677932900223 -0.04752734210537796 -0.0815168545180659" free_energy=-268.48667364 dataset=MAD index=90 pbc="T T T" +Bi 9.69928991 0.63093946 2.22181771 2.88508805 0.38862859 1.97668565 +Bi 6.09322113 1.55979615 9.27791515 5.16358588 -1.43429545 0.45969375 +Bi 0.08663767 3.18345204 3.95234877 -0.61217160 -3.63090626 1.42291059 +Bi -3.59765653 4.15894696 10.63174140 -2.53820933 -1.49270374 8.15648994 +Bi 6.11233106 1.65025914 4.65297322 6.59267772 -0.85486775 -3.26173004 +Bi 2.90799785 0.71737493 11.21474037 0.46654646 -0.12560982 0.80870350 +Bi 3.60162569 3.80975565 2.31960939 1.42831344 -0.39322911 -2.80918441 +Bi 0.18982189 2.72859346 8.67650057 -0.09533423 3.63585685 2.53316663 +O 11.23540312 2.51598644 4.03937626 12.66834456 0.20136614 -8.43177839 +O 7.82717210 0.31733348 10.83720914 -2.37896445 -0.81876637 1.50178522 +O 12.18101845 4.45098239 2.53422990 1.71027938 0.20880083 -1.39192023 +O -4.87807528 2.39171607 9.56108397 1.83674116 -0.08763137 -1.14502405 +O 9.88373128 4.45020363 5.01702365 -0.57371987 -0.80991921 -0.06607869 +O 6.32510404 2.37835260 11.68566922 -0.00081757 -10.48034069 -3.39974041 +O -0.23251426 2.08157191 2.12200568 1.07235173 -2.02247675 -3.83445656 +O -3.48765512 0.23986831 8.84967131 0.98351274 0.70157428 -3.88335861 +O 11.11915652 1.31870614 0.12145012 0.46425188 0.29599851 0.21618672 +O 7.33283826 1.35888573 6.98080196 0.78013674 -1.84124783 -0.02722504 +O -1.10883991 3.50902680 6.62596741 -0.61459640 -1.45574057 0.95439105 +O -4.77472085 3.64162929 13.27273489 0.07697495 0.63636831 0.50635664 +O 8.91216030 2.20240775 3.88296198 -11.16581519 -2.18631438 -9.54875410 +O 5.10890782 0.21905136 10.89769511 0.06951158 -1.18077852 0.40228232 +O 1.50949624 4.61622611 3.02891927 -1.73692571 0.63427771 -2.97247816 +O -2.52420497 2.77911469 9.18913733 30.46327640 27.55563629 21.41127462 +O 6.60739822 3.89997477 5.17364022 1.97094748 -0.78999871 2.82693948 +O 3.27653733 3.26532823 12.20908748 0.45755512 0.46147874 1.56194636 +O 3.46119632 1.56942155 1.26565206 -0.21678134 0.31437302 0.02076531 +O -0.26177149 0.84346344 8.03507293 0.39529554 -2.37569122 0.62433229 +O 7.37348945 0.52390484 2.40628364 2.19619102 13.17365448 7.75963680 +O 3.96145942 1.98834547 9.10113357 -1.11866664 -2.64424494 1.96345193 +O 2.38141181 2.44368069 4.27947111 -0.94440886 3.27147504 -2.07142158 +O -1.33528629 4.23608458 11.02494696 3.04408667 1.16981559 0.97046636 +O 4.57247194 2.18585849 5.68030533 -1.62048770 3.72005367 4.34916839 +O 0.98570679 4.62452801 12.61332541 7.28499063 -4.42136409 3.11433183 +O 5.44024267 4.60341340 0.94839139 2.72125637 -0.95476853 -0.39860075 +O 1.78897379 2.37593699 7.28055001 3.07162168 0.85703792 1.14501806 +O 4.05208219 0.53225306 3.87761485 1.17550287 1.31104303 1.68729176 +O 0.63296550 1.82834764 10.63709419 0.45507949 -1.58024142 0.93373558 +O 5.76644944 3.01202209 2.80195805 1.81217252 -0.01349908 0.07586026 +O 2.12862568 4.12686880 9.38432668 1.87518203 -1.22114833 -0.79214588 +O 0.13030779 0.27460261 4.83681520 -1.17217477 5.78032001 4.44942251 +O -3.38820509 1.75732570 12.06724655 3.86745750 -0.41280925 -3.82882245 +O 9.87919395 2.74129533 1.63851541 -0.33554614 2.01990736 -0.49276574 +O 6.39994969 4.04017025 8.69879167 0.81796715 -0.62826139 -2.38899020 +Se 6.29825337 3.78281374 12.11766761 1.66767831 14.13144427 0.55099343 +Se 10.02636539 2.38112714 4.82500528 -2.06686366 2.78122905 19.10451322 +Se -3.29664562 1.94025048 8.62617396 -32.26617746 -27.14836100 -24.73957412 +Se 0.23989802 0.48369842 1.54049934 -1.60512226 1.24724510 3.42902412 +Se 3.21367358 1.42676386 5.17337126 -3.55601072 -5.98964076 1.32484453 +Se -0.24170970 0.67092054 12.02801305 -10.21957193 5.20848075 -4.55415890 +Se 7.28048391 3.92065145 1.66436743 -9.93225340 -13.82475528 -7.61431537 +Se 3.30425910 3.18817562 8.26628801 -4.30783248 3.97896419 -3.07368075 +Se -1.19244567 0.52600807 6.69119135 -0.43968427 -0.91824581 -5.13084890 +Se -4.42872756 1.95095077 13.22935088 -4.34414088 -1.57982459 3.51712842 +Se 11.12070582 3.13363832 0.43547707 -1.19326874 -3.44577903 -2.51264613 +Se 7.91123682 4.01938194 6.97102167 -4.41903142 3.07843150 -1.38909784 +36 +Lattice="-2.73038393 -0.99353725 -10.89203443 -1.55011143 -8.37496783 0.02553085 -6.51550217 0.00916145 0.01852262" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-174.31094044 stress="-0.12355648879781733 0.025448356292729648 -0.016957505026152484 0.025448356292729648 -0.11874993362779197 0.012909241853543344 -0.016957505026152484 0.012909241853543344 -0.14003091784473506" free_energy=-174.31094044 dataset=MAD index=91 pbc="T T T" +Cs -9.19359313 -4.16631130 -9.42542472 -3.38380069 0.07508832 -1.07904543 +Cs -1.29267678 -5.19165099 -1.26969333 1.02503194 0.07135842 -0.29667932 +Cs -2.18543396 -0.87476146 -7.16141811 -2.51224584 -6.41942777 0.31622704 +Cs -8.34962442 -7.74989372 -3.85334821 0.73244677 1.65114622 0.24886360 +Na -3.52712027 -4.07425703 -4.43454347 1.78019832 0.95956467 0.40420655 +Na -7.78042720 -5.04908455 -6.26819612 0.18837907 -0.52628549 -0.14879556 +Na -2.01040326 -1.52501792 -1.85266482 -0.22326242 0.59403198 3.76197230 +Na -8.65240170 -7.81061904 -8.96640416 1.13849708 -1.01799218 -1.99450058 +Na -3.12404038 -0.75271754 -4.01694960 -6.64741320 5.97567847 -1.77331175 +Na -7.06088974 -8.23252189 -6.75260228 5.72349133 -2.52400110 0.40025828 +Na -5.39318276 -3.33079319 -6.26642719 -0.32391375 0.99572745 -0.91453280 +Na -5.11314416 -5.45053229 -4.26235273 -1.68617057 -2.51810850 -0.13910142 +Na -4.68638137 -3.42423466 -1.30964405 2.15634533 -1.62322165 0.56846718 +Na -6.04014404 -5.60559859 -9.68942323 0.15613102 -1.00065213 0.01171228 +Na -4.98753879 -0.63140636 -0.88917925 -0.04323758 0.07749981 -3.76288257 +Na -4.96426961 -8.46274239 -9.79226836 -0.75082782 -1.52950369 -0.57499985 +O -1.88061409 -1.89739978 -3.79390224 -18.72464375 9.18113206 0.04398155 +O -8.73864340 -7.68666912 -6.75398470 -3.03533835 6.65201422 -0.98412912 +O -2.92984772 -7.87092437 -1.03954079 5.80338999 -4.46308756 1.83300403 +O -7.92173755 -1.50765118 -9.96445452 -1.11449705 -1.33968360 4.45136928 +O -3.49425304 -5.13046589 -6.37610492 1.14372526 13.28088296 5.73418992 +O -7.09886148 -4.59598063 -4.32949012 -0.82936845 1.85745860 -0.14476330 +O -3.57415243 -5.52572689 -2.85523599 0.34153394 0.12201174 1.46685841 +O -6.91667877 -3.78981378 -8.19207994 -5.72429099 -24.01299145 35.18381997 +O -5.61535917 -3.76409328 -10.86843466 -1.30964238 -0.57929791 0.72931082 +O -4.74350928 -5.89724312 0.01583725 0.16081623 0.72075361 0.66573907 +O -5.46802555 -1.72178692 -8.59001071 -0.45624257 -1.24327554 0.27183337 +O -5.45521034 -7.82860614 -2.30868881 1.53417305 0.59812997 0.46549594 +O -6.01714345 -1.47212268 -4.97754047 -0.36049337 -3.11487695 0.50415355 +O -4.97625354 -7.40302586 -5.86135410 0.48018059 1.80303728 -0.66626088 +O -6.27092951 -2.78694161 -2.17287975 -2.74493977 1.57120860 -0.39429641 +O -4.54947465 -6.85044979 -8.45282431 -6.06356582 -1.10267937 -11.42574239 +Ti -4.02946714 -6.78789669 -1.46267495 -8.64208634 4.29158300 -3.21220706 +Ti -6.72897816 -3.06249948 -9.29639567 11.13372359 29.80237549 -35.34618014 +Ti -7.22762363 -2.68025701 -3.77089380 27.90544730 -16.05925462 -2.61845730 +Ti -3.73277887 -6.41861908 -7.19602703 3.17246989 -11.20634335 8.41442273 +40 +Lattice="7.61649537 0.0 0.07272005 0.0 7.59080232 0.0 0.07001467 0.0 7.61608601" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-289.64632143 stress="-0.1635520037292508 -0.02326009522682457 0.03952599091002789 -0.02326009522682457 -0.26967667677878027 0.02731839006497629 0.03952599091002789 0.02731839006497629 -0.1817052208292965" free_energy=-289.64632143 dataset=MAD index=92 pbc="T T T" +Ca 5.94893635 5.84113203 5.75730136 -4.07325354 -0.29378139 0.73454814 +Ca 1.99022715 2.36708558 1.96655619 1.47293003 -4.81953273 0.04133943 +Ca 5.66011252 5.49009378 2.28148377 1.56359824 0.33670678 -3.13866315 +Ca 2.26392705 1.64538231 5.71051832 -3.23739814 1.65650959 2.38125827 +Ca 1.55143673 5.67202026 5.36523999 4.74531158 0.28670848 -1.83236757 +Ca 6.05285139 1.70420329 2.14059664 -1.10668545 2.86695924 -1.95101742 +Ca 1.85483428 5.63086809 1.79626383 0.87916940 -1.84758374 -1.57114825 +Ca 5.75509604 1.94106220 5.68080362 3.28494847 0.05176436 1.31665286 +O 7.28174068 7.46275300 1.92125899 -0.41627879 -2.16506215 -3.66994555 +O 7.07968370 4.03015264 2.08662058 3.31587214 0.80471062 0.33520388 +O 0.34355756 3.42097208 5.72171183 0.59087054 1.33645138 -1.16255380 +O 0.43378559 0.75930090 5.22197954 -0.66682676 -3.24609925 1.25936050 +O 5.54151531 7.26906836 7.61121606 4.11261967 -1.15115635 -1.11815271 +O 5.90145895 3.79183925 0.21939925 -2.50693237 2.74641863 -2.99696071 +O 1.56571844 3.63091333 0.53276177 3.79283952 0.82266953 -1.05036575 +O 1.93948445 0.21494465 7.57604367 -1.97453990 -0.80760619 2.00933838 +O 5.91741418 0.27018466 4.26943177 -3.15846121 -1.69872296 -1.71553420 +O 5.79750664 3.45659974 4.04977988 -2.31195725 -0.14636863 0.04914103 +O 1.91601501 3.96407911 3.45870303 7.43941241 2.25654087 -0.47190305 +O 1.78823798 7.01137528 3.19842711 2.46838457 1.68462101 2.71461777 +O 3.66003906 7.29299875 5.87980481 -0.05406379 -0.72173821 -2.72955571 +O 3.63792832 4.43441524 5.89289228 0.12164033 -1.90339074 -4.06077456 +O 4.14822921 3.58947226 1.80411880 -0.73895059 -2.10371657 4.32961992 +O 4.22143868 0.34036770 1.93507523 -1.28921028 -0.64886106 1.39581156 +O 0.46010813 5.47777580 7.06988841 12.86794966 49.04269509 -14.19177633 +O 7.12739963 1.97840136 0.19573146 0.36561326 -3.73912641 0.03678360 +O 7.37538927 5.52941930 4.34093218 0.16933851 2.12903900 -2.34375410 +O 0.39964598 2.01826871 3.30050177 -0.72773900 -6.58836297 -1.55316863 +O 4.01657409 5.47539328 3.44696670 -1.33116636 1.19826721 1.56859814 +O 3.39557506 1.54685013 4.12674005 2.51799449 2.18540490 -3.51986585 +O 3.42346078 5.47768046 0.24711526 -0.07826956 3.85835657 2.12723006 +O 4.10205046 2.12107687 6.91647092 -1.39972451 -2.63678204 1.99906724 +Ti 3.77880900 7.26821561 3.66204129 -1.13034586 4.44105115 1.15792532 +Ti 4.01093959 3.64812100 3.79814921 -0.05363693 -1.27296572 1.69296080 +Ti 7.60054918 0.00801315 3.62374194 2.74415890 -0.26647205 7.48301486 +Ti 0.33195733 3.63374872 3.64413604 -9.45796341 4.24376215 4.42044357 +Ti 3.90125291 0.33042239 7.61434362 0.13930342 -2.04971465 -0.81382935 +Ti 3.58864948 3.78105196 0.08883050 1.07547972 1.99790761 -2.29633344 +Ti 0.07842528 7.18338969 0.08966266 -1.16302962 10.00648151 -0.22105973 +Ti 0.10292916 4.28511464 7.43972296 -16.79100154 -55.84598186 15.35581454 +2 +Lattice="0.0 2.26067829 2.26067829 2.26067829 0.0 2.26067829 2.26067829 2.26067829 0.0" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-11.15330014 stress="-0.1594885734522884 0.03187701709471855 -0.13672033823001595 0.03187701709471855 -0.03554275593009577 -0.014611462909944866 -0.13672033823001595 -0.014611462909944866 -0.16568971194789264" free_energy=-11.15330014 dataset=MAD index=93 pbc="T T T" +B 2.52329545 3.95857243 2.13337217 0.17222997 5.50777804 -0.98508088 +P 3.47405581 3.30519479 3.42568754 -0.17222997 -5.50777804 0.98508088 +16 +Lattice="5.27764076 0.0 0.0 0.0 6.47236839 0.0 0.0 0.0 4.99423015" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-98.51803747 stress="-0.053246004761574414 -0.054896190518672686 -0.014442486302443993 -0.054896190518672686 -0.3026369616777272 0.007016361301282072 -0.014442486302443993 0.007016361301282072 -0.10119178011038919" free_energy=-98.51803747 dataset=MAD index=94 pbc="T T T" +Mg 2.19456948 0.71729531 3.11683821 -1.81124725 1.66781567 -1.85939230 +Mg 4.79430381 2.26654289 2.93210778 -0.03939796 0.68573722 -0.37787857 +Mg 2.98252758 5.56977610 0.34584415 2.12438884 0.69964958 -1.39105294 +Mg 0.26216132 4.25080613 0.34055705 3.21952522 -12.58183148 -2.39780390 +N 2.37531955 3.84546325 4.88820509 -0.96388063 -2.40309518 0.07390685 +N 5.10528895 5.69841675 4.87277232 -3.28073441 10.87540191 -4.72811664 +N 2.80910388 2.38238690 2.24577964 -0.61907718 3.37245924 0.73047824 +N 0.08179858 0.39328473 2.29498000 6.45558995 10.90641748 -3.00712411 +N 0.44685040 4.32851034 2.06213156 2.61625224 -2.54034684 7.13873737 +N 3.12130188 5.57869062 2.86148841 1.74362777 3.27412394 -0.89903871 +N 4.59214315 2.16210579 0.08246203 2.97824647 -0.66988425 -0.77511318 +N 2.28287122 0.88287105 0.02888823 -5.63563057 -6.18572257 -1.26882452 +Si 2.33544987 4.33044305 2.50795775 -7.83527125 -11.95769382 0.05748268 +Si 4.72334530 5.55333836 2.55801367 1.48448952 -5.32077710 4.64766151 +Si 2.83432731 2.20548775 0.52561516 6.42654936 10.19565099 1.78437341 +Si 0.59134445 0.71552867 0.35348012 -6.86343011 -0.01790478 2.27170482 +40 +Lattice="11.00535207 0.0 -0.2010793 0.0 7.54147529 0.0 -1.86032894 0.0 8.2432231" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-152.12962795 stress="-0.15531149679724499 0.018750978350313974 -0.0227256189407005 0.018750978350313974 -0.2302979984477377 -0.017864155510962754 -0.0227256189407005 -0.017864155510962754 -0.043447716697577216" free_energy=-152.12962795 dataset=MAD index=95 pbc="T T T" +F 8.21019679 7.44088302 4.67028630 1.96599827 -1.48751147 -0.40621920 +F 9.20685466 4.24663822 0.90586871 0.37820750 -2.35648626 -1.75592799 +F -0.03756730 3.67144990 7.43697548 -2.67948740 -1.84007096 0.11200314 +F 0.19686527 0.18391418 3.36913367 -0.07514011 0.92452589 -0.78941238 +F 7.93465138 6.79194231 7.43617721 -0.74809497 0.05123204 0.58511700 +F 8.51509245 4.53735508 3.61450089 0.43180471 0.92251286 0.84144934 +F 0.61364410 2.67883225 4.51366408 -0.99155892 0.42783487 0.59972658 +F 1.18510611 0.97581268 0.45828391 0.32103196 0.58699612 -0.82297762 +F 7.88259289 3.37292354 5.71635329 -0.15381610 -2.35566138 1.18040654 +F 9.00812594 0.28016935 1.24396379 -16.92552662 55.75091564 1.05056762 +F 0.06396335 6.58712490 6.50178333 0.28607917 1.23796501 0.76636171 +F 1.54138963 4.26604523 2.42085785 0.17544904 1.29261123 -0.40138391 +F 6.81945032 5.43107684 5.28166780 -10.24638993 1.68979095 -1.38794263 +F 7.52282020 5.85069757 1.08637403 -0.46667024 1.21207851 -0.18460902 +F 1.59518085 1.90348737 7.19805028 -0.50741582 -1.42989774 0.29315990 +F 2.36342864 2.09170811 3.10647215 4.12745356 -1.61665170 0.21812399 +F 5.13381631 3.72221051 7.10422231 1.31757046 -0.68876790 0.57167591 +F 6.09159158 7.43827872 2.99923525 13.51749808 32.97043069 14.86146411 +F 2.87111422 7.42939011 4.99104991 2.78331789 4.30532119 2.63029267 +F 4.04096580 4.08034552 0.91041799 -1.04070989 0.12061484 1.21086964 +F 3.46903332 5.06456393 4.50866068 17.82868046 -11.50509316 3.63429147 +F 4.40243117 6.16852008 0.11825531 16.31528646 7.38190035 -0.95340160 +F 4.72451578 0.95512144 7.73161390 0.87249286 1.40508882 1.23477745 +F 5.78777786 2.95751314 3.93934511 -0.70693784 -0.92197398 0.04511749 +F 1.82653271 4.62035226 6.85829621 0.50097289 1.45601124 -0.86035912 +F 2.91656296 6.56508516 2.69795999 2.73089228 2.04121097 -4.34585286 +F 6.43926078 0.81901756 5.57269952 -2.28262789 0.58218325 1.67339120 +F 7.19787786 2.62196990 1.41591886 0.51502920 -0.76777056 -1.10766593 +K 4.93598065 6.39464586 7.08790150 -0.31765179 -1.94575289 -1.43032648 +K 5.64493262 6.14074218 2.50973795 -12.50214172 -37.91424986 -12.67413720 +K 3.64095898 2.17127309 6.07436187 -0.96625112 0.80731796 -1.79453009 +K 4.77166486 1.05039960 1.88188150 -3.41810946 3.75126078 -2.85730778 +Sb 8.48339815 5.23739607 5.57201515 10.27135005 -0.48751784 -0.48579682 +Sb 9.39034287 6.49583021 1.21576763 19.14883779 -56.28370152 0.44909457 +Sb -0.29234879 1.69527613 6.75087734 0.73190176 0.63573206 0.59031012 +Sb 0.70673841 2.52805682 2.50543781 -3.75681728 -1.48649283 0.32150726 +Sb 6.40527629 2.33929625 7.90009225 -1.50220162 2.83330453 1.82131025 +Sb 7.13854582 1.43099207 3.90200981 2.84808979 3.75148823 -0.13864507 +Sb 2.17709741 5.94731465 4.24031541 -23.30599161 5.46852103 -0.87743658 +Sb 2.84613096 5.72038163 0.25557756 -14.47440385 -8.51924897 -1.41708571 +16 +Lattice="4.18160045 2.41424814 3.85370835 -4.18160045 2.41424814 3.85370835 0.0 -4.82849629 3.85370835" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-58.58032323 stress="-0.29575795965203494 0.02289854991872317 -0.0358031162515388 0.02289854991872317 -0.12874655401412785 0.03172788573373246 -0.0358031162515388 0.03172788573373246 -0.09396624097212641" free_energy=-58.58032323 dataset=MAD index=96 pbc="T T T" +Ag -0.73415159 1.72374924 5.06780468 -1.32737695 3.63478906 -1.36641846 +Ag 1.43338498 3.12826850 6.80502295 -7.06655123 6.23758716 3.99380008 +Ag -3.39862357 -0.71478358 6.72687433 -0.10585070 -0.27538955 1.93572616 +Ag 1.83173619 -0.39045756 4.75307197 2.05147117 -0.73462264 -0.77537697 +Ag 2.18037713 -2.91609173 6.54120652 7.25993220 2.25941939 0.80605777 +Ag -1.20100407 -1.32600402 5.13678744 -1.82554999 -2.49335818 -1.10158809 +N -0.04481317 -4.68424764 3.98719526 -0.75864404 -1.28064958 0.10111091 +N 0.08065739 0.06001381 5.64994759 2.08517814 -0.25270162 0.23119894 +O -2.91782763 1.22259645 6.23687177 -1.41454117 2.29759075 -0.28959078 +O -0.09417106 1.56131464 8.67311069 -1.10077496 0.09930439 -2.47091001 +O -0.98713779 -0.86886952 7.91081523 -2.70276320 -1.56080095 0.32292486 +O 2.63075574 1.96326180 6.18519192 -6.31608494 -8.75693028 1.44880822 +O 1.21483572 -0.36023446 8.08038965 26.40900343 -12.50899454 15.40943130 +O 0.45833577 1.36167294 2.66798287 -6.29788002 -0.12258826 0.92605867 +Se -0.21584150 0.03072749 1.93663689 15.04544611 0.62055973 -8.00752655 +Se 0.22227820 0.18288810 7.36987474 -23.93501384 12.83678513 -11.16370605 +54 +Lattice="8.94810908 0.0 0.0 0.0 8.94810908 0.0 0.0 0.0 9.1018445" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-176.1876298 stress="-0.08881450217326751 0.0025145812438508402 -0.034194220817330756 0.0025145812438508402 -0.03921968358184147 0.016443927765494956 -0.034194220817330756 0.016443927765494956 -0.09144197045319911" free_energy=-176.1876298 dataset=MAD index=97 pbc="T T T" +Br 3.46256414 6.85046033 4.46125561 -0.89251780 2.74619609 0.81850564 +Br 7.89837016 6.14221964 8.94548947 0.38112397 -0.10304650 -0.20811772 +Br 1.83020095 3.52303430 4.58908546 -1.01077577 -0.23666468 -0.37828472 +Br 6.09269338 0.92490939 8.88188113 -0.18175461 0.02433359 0.49153291 +Br 5.57972648 1.76601966 4.71300844 -1.03423803 -0.99485517 -0.67556283 +Br 0.56485762 2.96308248 0.38525013 3.44079167 -0.32682280 -2.62531931 +Br 7.33921357 5.57940407 4.96158255 0.92774988 -0.64371093 -0.73830818 +Br 2.95026136 8.03107948 9.03987832 0.02643190 -0.94175698 0.63353065 +Br 4.20691170 4.95719293 2.15661506 0.99719083 -1.46765401 -1.76546116 +Br 4.56131480 4.30137912 6.99241886 -0.24315033 -1.06447248 4.57629262 +Br 0.25156034 0.14873815 6.68611057 0.04731188 -0.47286622 -3.20934580 +Br 8.57067202 8.64676146 2.71732100 1.28390456 0.89227731 -0.40471595 +H 2.08813941 5.99990945 1.70614840 10.80967464 1.00754196 -5.71884126 +H 2.38139257 5.38042927 7.78507510 0.64676163 0.79575130 -0.90275237 +H 6.62213555 7.52305059 6.36581739 8.50277219 0.25356608 -3.22136755 +H 6.67403530 7.70445981 2.74309651 6.60581737 0.22119357 3.22770680 +H 3.11762062 2.23341313 1.93948010 -0.90372459 -0.35495174 0.05840311 +H 3.29917524 2.45971367 6.98050527 0.58288593 -1.75664196 2.95457122 +H 7.81740293 2.32907727 6.31193283 0.30402871 -7.49092031 -3.80941668 +H 7.61053115 2.21076716 2.77543300 -2.93061863 2.04412176 -2.66575014 +H 6.69211737 3.13318496 1.82541123 -74.10614863 11.40154681 -83.39620207 +H 6.54055948 3.10356707 7.54499020 2.92808100 -0.72422581 -3.03476312 +H 2.38670542 1.39239396 6.55084333 -5.01091776 -0.99005490 -0.96543184 +H 2.15705972 1.24702539 2.76170387 -5.47293824 -1.33224196 4.47996449 +H 5.62880301 6.48240948 1.75540239 0.58527884 3.07786115 2.46303555 +H 5.37122587 6.75201601 7.28646359 -1.48068094 -6.61689398 1.85405637 +H 1.16327038 6.80759137 6.13545362 2.63117168 -0.85182763 3.29755792 +H 1.28977257 6.85530654 2.78217064 -0.60484574 -2.17301150 -1.84828622 +H 1.48107777 4.95915909 3.14506291 -0.02319142 2.00373362 -2.44723706 +H 1.43862186 5.17481246 6.00774783 1.94324979 0.71771051 3.85133200 +H 5.62684543 7.98021610 7.66849458 1.41517684 1.37744640 -1.36459453 +H 5.86480383 8.42348726 1.47333887 -0.45789334 -2.04671751 2.66053583 +H 4.03974402 1.18399464 2.98242578 -2.18646512 0.45957840 -0.38168147 +H 3.65130589 1.33539065 6.24479335 2.26384269 -2.26724633 0.32724086 +H 8.29341916 3.02780907 7.44769749 4.02974422 1.17415257 3.51907054 +H 8.58171184 3.14950497 1.36767756 -3.39806107 0.46174524 2.65596780 +H 7.47371555 3.89946084 3.10214316 -2.56973984 -2.25761673 -3.68704373 +H 7.82284213 3.63706953 5.72486841 -1.37291686 0.86750086 3.24855420 +H 3.14674331 0.67328579 7.57006314 2.94290215 -37.08853016 31.36776077 +H 3.42452304 0.72807927 1.51180863 -1.45647792 -1.91973171 -0.86020901 +H 4.99940778 7.66933964 3.07530228 1.28365685 0.02398041 -0.92557836 +H 5.11270390 7.65920842 6.02965915 1.00071994 -0.52106095 1.34901213 +H 0.64601571 5.84914813 7.84039348 2.01536752 0.11954422 -1.65789771 +H 0.79095226 5.71611928 1.59180602 -10.39151650 -2.51974780 -8.08308627 +Hg 4.54721795 4.50716138 4.69676083 0.81668692 -0.47206280 -3.44647946 +Hg 8.89729017 0.06845473 9.01496166 -0.47290634 -0.81742776 3.29379917 +N 2.81295862 1.24541733 2.13732452 10.75652995 3.75187280 -2.23485513 +N 3.11234222 1.20462881 7.13511621 0.26640081 43.45540317 -34.39031465 +N 7.56066611 2.98056297 6.87832178 -6.03456319 6.85297104 -0.09674934 +N 7.06588364 3.07391474 2.25111724 80.16608289 -10.96819910 89.71778807 +N 5.84454711 7.60754239 2.39935689 -8.78332720 -1.33862063 -7.60174126 +N 5.87152190 7.35593919 6.80278257 -9.83955885 6.01815083 1.54538102 +N 1.84673205 5.87092148 7.04204921 -8.27944787 -0.41514188 -4.07794048 +N 1.37585794 5.91184682 2.17694176 -0.46296066 1.42654325 18.43173572 +13 +Lattice="3.00669127 1.73591401 7.08897005 -3.00669127 1.73591401 7.08897005 0.0 -3.47182803 7.08897005" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-83.67501536 stress="-0.06770196311180626 0.01796600487506003 -0.044118345738128006 0.01796600487506003 -0.3311928188510489 0.11404942393227561 -0.044118345738128006 0.11404942393227561 -0.2563660188256318" free_energy=-83.67501536 dataset=MAD index=98 pbc="T T T" +Ba 0.20831620 0.02984011 16.57847526 0.05569489 0.19949218 4.84581569 +Ba 0.06213249 0.27815741 4.64361041 -1.42581384 -0.31599846 -8.04269009 +Ba 2.51717674 1.43455864 7.26720845 4.92240296 3.62769381 -3.20331344 +Nb 0.15798725 0.32329370 12.65966164 4.15313339 -59.95644251 10.74493831 +Nb 0.27472643 0.06785899 8.64825891 -14.71722116 -8.66930471 -2.64891418 +O -0.10089752 -1.98982894 9.40927360 1.06292161 4.33180947 -2.39974773 +O -1.57669862 0.86212332 9.34954796 4.01543907 -1.44221640 -1.71298440 +O -1.62451890 -1.05794832 12.29334124 2.63506816 1.69401387 -0.00423761 +O 1.70419396 -0.74329497 12.17294487 -0.16314934 0.57015622 -0.85481684 +O -0.02182777 1.61117350 12.15101322 -7.08774274 55.05983473 -21.73788126 +O 1.48862082 0.92707309 9.34468592 5.85055083 4.03049668 5.79801997 +O 0.09818296 0.23668496 14.34426832 -0.22875316 1.38113997 8.54432770 +O 0.38537896 0.26155230 6.63145459 0.92746933 -0.51067485 10.67148389 +6 +Lattice="0.0 9.51806671 2.70986331 5.27972997 0.0 2.70986331 5.27972997 9.51806671 0.0" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-5.58989193 stress="-0.05438403649685812 0.03178686277707043 0.05647547130279534 0.03178686277707043 -0.04205603973696431 -0.050356497075656245 0.05647547130279534 -0.050356497075656245 -0.16828631937930222" free_energy=-5.58989193 dataset=MAD index=99 pbc="T T T" +Cs 6.17306989 9.08060361 3.59743709 11.09044056 -10.34918798 -22.71546297 +Cs 9.67828573 15.31633798 4.63773315 -0.33252427 1.45793025 -1.91938757 +Cs 3.57131896 11.02863463 2.66152209 -0.70762375 0.30854874 0.14775369 +Cs 5.95821492 13.80570582 4.16878914 0.68274788 -0.90284316 0.84465860 +Se 5.38875059 9.79775729 5.30583521 -10.33223201 9.68783669 22.37180005 +Se 2.57204627 4.59571770 1.30732049 -0.40080841 -0.20228455 1.27063819 +28 +Lattice="8.731036 3.39059035 0.04504454 -8.731036 3.39059035 -0.04504454 -0.60694655 0.0 10.36213169" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-90.17451372 stress="-0.0908184771522538 -0.016461060970188887 0.044063731684431284 -0.016461060970188887 -0.06987388217168024 0.0027743645752242403 0.044063731684431284 0.0027743645752242403 -0.11491236253220953" free_energy=-90.17451372 dataset=MAD index=100 pbc="T T T" +Ag -0.58005174 5.66751597 4.98998966 3.64210111 0.53466348 1.76517312 +Ag -0.07935807 1.14323230 0.22475021 -0.05811321 -0.52064908 -0.29007022 +Ag 0.63750868 4.56101807 9.20414188 0.48122291 -0.09725931 0.84363452 +Ag 0.79403618 2.23042066 3.91229542 -0.00189528 -0.22880104 0.18353251 +Ag 3.27613277 4.49448207 6.43863518 1.96200375 -1.42736043 -5.88984744 +Ag 3.43691436 2.20584461 1.35845379 0.60381495 0.05234007 -2.35027629 +Ag -4.47490668 2.64178925 9.82067668 -0.51946059 -0.23991458 -0.05362819 +Ag -4.03026935 4.44135542 4.82037783 -4.67784936 -2.62987908 2.23476589 +Cd -3.14011272 5.49042591 8.05887314 1.40073625 0.49664942 1.24705273 +Cd -2.84012376 1.37067694 3.30750182 1.44363770 -3.69561710 -12.77177278 +Ge -1.66834956 2.38950031 6.92244420 1.00722162 -0.18289463 0.85709556 +Ge -1.41968931 4.41242697 2.04534713 -2.73009834 9.44318454 -1.02533358 +Ge 2.15278744 1.38162854 7.47578271 -12.98532501 -10.52402510 5.42051470 +Ge 2.49256423 5.22350982 2.68638626 2.12977358 8.21644774 -9.93795678 +S 0.85537444 5.77316938 1.13884127 -1.39981084 -0.90224697 -0.13958028 +S 0.33482084 0.97104978 6.10275260 -0.73695522 1.23225787 0.03961537 +S 2.63196918 5.54516669 8.02357572 -2.33585166 5.42268590 5.15568993 +S -5.85197295 4.50227440 3.13210202 -0.85716478 -2.71241935 1.48152475 +S 3.53497070 2.29615675 6.92778803 12.48838655 6.46182832 -6.11008071 +S 3.94137190 4.51504936 1.54687961 4.38560323 -0.56307100 -2.43466399 +S -3.05957066 1.85686121 5.13991037 -1.99589819 3.45196565 13.34729663 +S -2.98723455 4.76394104 0.07722500 0.47929348 0.68456169 1.51130886 +S -2.52426725 1.41015917 8.90529177 0.34364641 -0.53693122 -1.56472854 +S -2.40467132 5.34311592 3.99264776 1.98155631 2.28761812 -5.48398790 +S -0.85958460 2.63757797 1.98985838 2.37866344 -8.55428984 0.47418779 +S -0.86473146 4.75578114 7.40047030 -0.96861135 -1.54135467 -0.80045309 +S 1.24019804 1.91927683 9.30991232 0.41657455 1.12434282 1.17119633 +S 1.76285851 4.65315614 4.18053116 -5.87720201 -5.05183221 13.11979108 +24 +Lattice="0.0 5.73340445 13.86254028 3.6263146 -0.0 13.86254028 3.6263146 5.73340445 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-114.60982771 stress="-0.11248178083513327 -0.004684095537639742 0.00197267482808597 -0.004684095537639742 -0.11285391192995743 -0.008391005820124373 0.00197267482808597 -0.008391005820124373 -0.0930654322901976" free_energy=-114.60982771 dataset=MAD index=101 pbc="T T T" +Sb 5.33502403 3.93172482 14.58543918 5.39456969 6.83069133 0.75575011 +Sb 5.61501425 7.40734097 13.65243310 0.43639082 -6.10782270 -5.49569335 +Sb 3.87631287 7.49268590 6.13016378 -1.02049325 0.19426402 -0.61454768 +Sb 3.56195524 4.52718605 21.39145212 3.45316300 -9.32935640 1.50303862 +Sb 2.02914198 4.39274775 13.53546958 -3.59822202 3.71858785 -0.75705318 +Sb 1.70256159 7.11226764 14.75862778 0.11139894 -4.23209139 -0.45471154 +Sb 3.02125353 6.80868410 21.46349865 8.60136185 15.46952214 2.12690067 +Sb 3.28620560 4.11801385 6.14083197 0.58680474 0.68054433 0.36579836 +Sn 3.22226794 7.22958559 17.66571615 -0.83326115 1.61418628 -1.92972842 +Sn 2.75990366 4.26220364 10.26496654 0.15060912 0.09806517 -0.39448274 +Sn 4.74292957 10.29090697 17.20702312 -0.00808218 -0.13415893 -0.57915110 +Sn 4.52905632 7.24069693 24.52915743 0.89116165 -0.32971027 -0.23035376 +Sn 4.33318424 7.21183251 9.80819681 -0.26995761 3.74430650 5.41242497 +Sn 4.48610832 3.98517775 17.38056258 -0.01750933 0.92818606 2.11983205 +Sn 6.26507854 10.39581789 24.52068160 -0.81327050 0.42663887 -0.46100944 +Sn 6.04902220 7.32902834 17.27355514 -0.05601821 -1.03869674 0.69404783 +Ti 3.26790689 2.93164662 15.22371975 -1.39234244 0.06978160 4.39164222 +Ti 3.24655874 8.64579153 12.57440850 0.49770089 -0.67881590 -0.84056723 +Ti 4.71867656 6.26189528 19.62951036 3.30632273 -0.20628100 -1.10002751 +Ti 4.86822549 5.76757772 8.04828023 -8.04802155 -8.49892694 0.72190347 +Ti 4.04154209 3.20706137 12.70145300 0.35628545 -1.25397595 -4.68111610 +Ti 4.00564295 8.30071667 15.07624769 -1.33792192 2.02879346 4.39403542 +Ti 2.45460550 6.40138167 8.26043282 -2.80480584 -1.06268689 -0.81386580 +Ti 2.37144591 5.65391842 19.47854993 -3.58586287 -2.93104451 -4.13306590 +12 +Lattice="5.55733056 0.0 0.0 -2.77866528 4.81278944 0.0 0.0 0.0 7.00636805" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-71.61258356 stress="-0.027503003494082693 -0.12165781621047107 -0.030110716161812066 -0.12165781621047107 -0.28588942015724117 0.03696750054337081 -0.030110716161812066 0.03696750054337081 -0.1114261375508395" free_energy=-71.61258356 dataset=MAD index=102 pbc="T T T" +Al 0.14284076 0.16075309 3.63940898 -2.26313953 -2.19322378 -0.03750460 +K 2.48282748 4.50179916 0.06967160 0.49561499 0.71211491 -0.09958540 +Mo 0.21242846 3.14321122 2.08135205 -6.49098480 25.13289763 -10.55345035 +Mo 2.58311179 1.73325715 5.32199625 7.55883011 -3.16196858 -11.10347692 +O 1.54789870 4.10856077 2.48907173 4.43101488 2.05257213 1.31167085 +O 2.44518485 3.31045513 4.74444816 0.33950281 4.51737648 -1.77204506 +O 4.14999664 0.55817216 4.71470928 -0.46725378 3.25616474 -0.02612908 +O -1.52272411 4.13290135 2.44192581 2.79729145 -1.01418495 0.41451220 +O -0.15237489 1.70444919 2.23128945 -4.16091005 -26.11084288 5.48843468 +O 1.50967452 0.60599102 4.67750680 -5.95939822 -3.50138825 -1.94497678 +O -0.51158348 2.98819074 0.00638070 3.08614448 0.82617191 3.80248078 +O 2.80765129 1.63409328 6.86118412 0.63328767 -0.51568936 14.52006967 +11 +Lattice="3.33994665 4.37860635 -0.00305074 -3.33994665 4.37860635 0.00305074 -1.05583979 -0.0 4.75843017" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-66.80429137 stress="-0.15468698598051595 -0.025977024161804575 -0.09890892897992286 -0.025977024161804575 -0.09495569367004959 0.010736290366920326 -0.09890892897992286 0.010736290366920326 -0.18560920093286137" free_energy=-66.80429137 dataset=MAD index=103 pbc="T T T" +As 1.07986072 4.61813530 2.48191932 12.99147516 2.68818720 21.63295079 +As -2.14360814 4.45318041 1.95514070 -0.51238311 -7.04792329 5.37952814 +Mn -0.91568832 6.37495275 4.64400057 1.74312382 -2.57416355 0.73070818 +Mn -1.14658414 2.57193934 4.54168052 3.48918095 1.41023735 0.93059625 +O -0.44149424 0.57110938 2.48696177 -3.88803304 -1.33274005 1.25295918 +O -1.38024133 4.31414954 3.53354741 -0.31466271 1.18754386 -1.34583199 +O 0.31698156 4.31648886 1.32588839 -10.45687861 -3.45046312 -16.36616119 +O 1.06778218 2.83528396 4.00068360 -3.87765494 3.99296422 -3.33682703 +O 0.89649109 5.76151525 4.06846872 -1.74617998 -2.76874623 -3.38794427 +O -2.06526585 2.82304383 1.34138137 0.16819783 0.85743087 0.32269906 +O -2.30492429 5.71701522 1.11089268 2.40381464 7.03767274 -5.81267713 +38 +Lattice="5.72323839 0.0 -0.00917916 0.0 9.64772102 0.0 -0.37914262 0.0 8.86916664" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-214.05878272 stress="-0.13495164911471413 -0.06258072679898138 0.08228203131822906 -0.06258072679898138 -0.1585640424419305 0.017036113425729003 0.08228203131822906 0.017036113425729003 -0.12268214472000864" free_energy=-214.05878272 dataset=MAD index=104 pbc="T T T" +Ca 5.44372379 4.69192561 4.49511587 1.46015076 2.67790938 -1.02450445 +Ca 5.70073023 0.28022404 0.07021768 -1.20338408 -0.61445416 0.30654149 +H 0.96120589 0.22245744 2.90906892 0.92764839 1.29794021 -0.54755899 +H 0.93451810 4.44274446 7.37816223 0.76250575 1.06296630 -0.54401006 +H 4.51958593 5.03641717 1.45799602 -1.69761077 -9.15373876 9.13234150 +H 4.41412506 9.14353749 6.13067219 2.22701849 9.92407480 11.74791228 +O 5.20931587 2.18367502 1.22837480 3.12527161 -3.62409816 -4.02058105 +O 4.74286365 3.10147999 5.53421266 3.39808106 1.82746081 -2.27944274 +O 0.43427853 6.57017780 3.50973287 4.42211347 5.90345748 -2.74351808 +O 0.42092716 8.01576974 8.02374940 0.79063193 -1.00524840 -1.93275970 +O 4.65073759 4.11810830 2.73874758 -1.73396125 -3.12639099 -3.27055561 +O 4.24508111 0.54837540 6.87887257 -0.03909839 8.69614950 3.42339557 +O 1.26612731 9.06811103 1.98943511 -1.59645467 -0.80787012 3.48284929 +O 0.80022276 5.67120412 6.41317638 0.03969292 5.01665913 1.59308115 +O 3.60704843 2.08747383 3.08550766 -4.79227491 -4.53145521 4.66655712 +O 3.08160950 3.21951291 7.41595069 3.96313482 -0.15208290 -1.73355925 +O 2.27914511 6.82587521 1.37057344 -5.30916715 -0.15028194 5.64828937 +O 2.37525308 7.86003102 5.96784919 -39.11036300 11.50133688 28.42623345 +O 2.61128569 3.70672156 0.82380635 3.26508287 -6.15344252 0.50209044 +O 2.58857586 1.31459191 5.25659435 1.19421704 6.34810038 1.05290728 +O 2.91302871 8.21654991 3.78973454 -3.68356204 -1.90894650 -2.40004552 +O 2.65370160 6.25231231 8.05134704 -4.49427078 -4.71439763 -11.87099208 +O 1.52605110 3.50312966 3.48462498 -3.66409488 18.19369936 -3.06875805 +O 1.53451247 1.32496842 8.17187564 -26.46707765 -61.50022081 8.24809758 +O 3.72098052 8.35511714 0.27892226 2.26909320 3.35008231 -0.94641902 +O 3.63122092 6.01866004 4.95847627 -0.71716926 3.41370854 1.99142017 +O 0.97631291 1.54738775 3.58127567 -3.98680509 -8.51647629 -2.22334627 +O 0.93405874 3.54201528 7.72051336 -1.77839630 -4.81805935 0.13902686 +O 4.56061886 5.66147169 0.91817270 0.15375810 14.41626962 -11.78113112 +O 4.29015438 8.63457129 5.51649976 1.18011713 -13.37857060 -14.35404946 +P 4.11196081 2.76058307 1.90622411 -1.97145388 12.40455835 0.69027671 +P 3.88701874 2.40527053 6.35604660 -3.06016796 -12.57598405 1.03812120 +P 1.48786760 7.70364021 2.85775053 1.81355064 -3.25867193 -0.52093408 +P 1.13958637 7.10047743 7.08698922 1.31142121 -5.18045131 -0.60905697 +P 2.06265865 2.41478550 3.96525276 8.57478980 -15.66321591 4.22311697 +P 1.99041780 2.30974121 8.02456162 21.29427977 68.63322606 -3.10725661 +P 3.27245209 6.98713233 0.30530661 7.61312428 0.51245144 12.23553014 +P 3.27969616 7.49947456 5.32073544 35.51962882 -14.34599298 -29.56930948 +10 +Lattice="2.86890011 4.97480785 -0.00949839 -2.86890011 4.97480785 0.00949839 -1.88460258 0.0 6.34194429" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-50.39130357 stress="-0.06536949515447579 0.0199306849166576 -0.003874089360323289 0.0199306849166576 -0.042036717828506716 0.00838331752918311 -0.003874089360323289 0.00838331752918311 0.0029179043803957624" free_energy=-50.39130357 dataset=MAD index=105 pbc="T T T" +Fe -1.77129089 8.43306259 6.09382940 -0.03609902 -1.21803584 1.17237479 +Fe 0.25895874 1.65385403 0.19202366 -2.60267928 0.91740542 -3.72416065 +P -1.88269006 5.00837527 4.62743727 -0.09765215 -1.69712153 1.21580416 +P 0.01331187 5.00997676 0.98492473 3.95729919 -0.25258023 -0.97698597 +S 0.18275821 5.00649165 4.92440576 0.83291579 0.76377320 -0.67417312 +S -1.83557124 5.25354862 1.40944939 -2.66776068 -3.35812706 2.34199299 +S -2.70952402 6.83750023 4.75524487 -1.36170661 0.36313849 0.01427495 +S -2.91251840 2.98407123 4.58663433 0.80804637 1.74507674 1.32388262 +S 0.91201737 6.87296141 1.68552834 0.45638462 -1.07498515 -1.50661751 +S -1.71494794 7.75892036 1.54717701 0.71125177 3.81145595 0.81360774 +32 +Lattice="6.79411444 0.0 0.0 0.0 9.42142839 0.0 0.0 0.0 16.53626909" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-89.24741331 stress="-0.08689716630023117 0.028159641293150493 0.023929969818718255 0.028159641293150493 -0.05176393292931016 -0.008168029947575678 0.023929969818718255 -0.008168029947575678 -0.10550797502936575" free_energy=-89.24741331 dataset=MAD index=106 pbc="T T T" +As 2.05441954 9.04256006 11.83257629 -3.21374749 -1.72124346 -0.80827032 +As 1.81427987 5.06357571 3.46119772 1.25207263 -1.35161115 -1.35250265 +As 4.77283380 9.38420197 12.86009276 20.26285216 -14.26604720 -0.97696282 +As 5.44986112 4.84200839 4.63381499 -3.21384507 3.19709105 3.09966064 +As 4.86374829 4.34007605 13.48402786 15.99745562 -4.68172507 -55.97472427 +As 5.06439167 0.19762369 4.48158904 0.79279914 4.27042369 3.33584796 +As 1.80001141 4.60737394 11.41689418 -0.51658960 -0.23619315 1.58086050 +As 1.54540524 9.35620629 3.50874346 -13.48350309 10.19038766 -2.82667537 +Cs 2.69018553 7.59885646 15.72177532 0.04260127 -0.37194718 -0.93967843 +Cs 2.33380494 7.22774837 7.12124490 0.16465433 -0.88662095 -0.58288176 +Cs 6.37868131 7.80887498 9.67690181 -1.35915945 -0.45942839 0.08491061 +Cs 5.68200840 6.95187472 1.35703371 -0.04577608 -0.73542302 0.16992969 +Cs 3.95891452 2.91638347 9.14475954 0.69142335 0.27275187 0.59442872 +Cs 4.17830401 1.96770169 1.92402500 0.68839704 -1.82216497 -2.75198714 +Cs 0.85168342 2.64109150 15.01553822 0.23573501 0.15914859 0.21691261 +Cs 1.56642806 2.34337992 6.41363959 -1.66200167 -0.79774354 1.18665940 +Se 2.45564359 9.12305938 9.59131074 1.31621708 0.96334692 -0.13063913 +Se 2.92672935 4.62882370 1.17220551 -1.67144234 1.70834652 0.74975463 +Se 6.06214101 9.07772112 15.47634253 -0.60726539 0.38066163 -1.02304660 +Se 6.10012086 5.01068239 7.25763456 -0.01902031 -0.44230733 -1.20074555 +Se 4.41902051 4.44156377 14.98396354 -16.97001654 3.46486844 56.06768507 +Se 4.45956445 0.50892512 7.07244885 0.77556626 -0.55452069 -1.58301004 +Se 0.69227970 3.87369763 9.42554721 -0.04701290 1.25274475 0.15482691 +Se 1.14592741 0.02916026 1.21806092 -0.73966160 0.55167693 -0.86757762 +Se 6.71798605 5.82953444 13.24968677 1.98241850 0.67181917 -1.05505184 +Se 6.67121047 8.10415028 4.44283199 0.15544236 -3.88449990 1.29210647 +Se 3.75170374 6.05975081 11.78122738 -0.81345410 0.16219746 -0.64072825 +Se 3.19695044 8.57445130 3.83015909 12.89564217 -10.71516717 1.66595771 +Se 6.59471330 1.46248484 11.83319161 0.21945907 -0.69082497 0.10375521 +Se 6.61214985 3.45722593 3.50660598 3.43816270 -2.30005007 -2.13382712 +Se 3.35876539 1.04755232 13.00162041 -16.85259533 16.35115741 3.21472326 +Se 3.44044301 3.30470055 4.36766010 0.30419228 2.32089612 1.33028952 +8 +Lattice="4.17263802 0.0 0.0 0.0 5.11530616 0.0 0.0 0.0 4.47627192" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-28.14665384 stress="-0.2337395213475331 0.01357164831124716 0.035034365132586016 0.01357164831124716 -0.13129199726742138 0.02802096094598062 0.035034365132586016 0.02802096094598062 -0.17687815951183802" free_energy=-28.14665384 dataset=MAD index=107 pbc="T T T" +Al 0.48670101 4.97709724 2.82491160 -11.28603907 1.86130174 4.92414320 +Al 1.81303826 2.88309602 1.56446845 0.41816859 -4.63613728 -0.36091958 +Cu 4.13484414 2.65245362 3.02628999 -0.64257010 -0.96857764 0.72039102 +Cu 1.97545415 4.93606506 1.80735996 8.05451375 4.05124750 -6.26958532 +Cu 3.69246573 1.29868426 0.69371646 2.00100610 -0.44826421 1.17490971 +Cu 3.90270773 3.73103879 0.87337540 1.32074506 0.54542563 -0.88915792 +Cu 2.07735781 1.37998791 3.69050764 -1.04541119 2.38356619 -0.58542369 +Cu 2.16967451 4.29483555 3.97314187 1.17958686 -2.78856194 1.28564258 +4 +Lattice="0.0 3.11324463 3.11324463 3.11324463 0.0 3.11324463 3.11324463 3.11324463 0.0" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-20.18798957 stress="-0.13900531456937362 -0.02775491670062947 -0.030475714222829835 -0.02775491670062947 -0.16367186886615692 -0.03617841435675005 -0.030475714222829835 -0.03617841435675005 -0.5592128930221375" free_energy=-20.18798957 dataset=MAD index=108 pbc="T T T" +Ni 4.69997762 4.54351314 4.70180662 -1.57473502 -2.29687797 1.16651437 +Ni 1.58622003 1.77810937 1.60381758 0.70605626 -0.04743081 -0.71837073 +Sn 2.96947711 3.15613200 5.76458363 -0.08190629 0.83640666 16.35135587 +Zr 2.80744341 2.88062651 3.60834560 0.95058505 1.50790212 -16.79949952 +36 +Lattice="0.0 6.11960677 13.20517486 4.36003048 0.0 13.20517486 4.36003048 6.11960677 0.0" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-201.17948715 stress="-0.2406767118955079 -0.00882352565033759 -0.008805250031020801 -0.00882352565033759 -0.08513611074407709 -0.026235534968055876 -0.008805250031020801 -0.026235534968055876 -0.10454256448728227" free_energy=-201.17948715 dataset=MAD index=109 pbc="T T T" +O 4.13509241 9.25596074 15.31574541 2.76203990 -5.70097333 -5.83040615 +O 4.41324670 2.68761661 11.65663768 -1.50342623 3.88552084 -2.69746024 +O 1.67106954 6.11078921 18.13823520 3.65275134 16.56638801 9.38734963 +O 1.78967645 5.79286817 8.26168679 1.65140590 0.95919808 0.22613203 +O 4.50672929 9.02194753 11.38206789 -0.10782459 3.89959071 0.64957910 +O 4.63606301 3.01764670 14.89468032 -0.20555858 -2.85436552 1.46413904 +O 6.74686856 6.27766269 8.46537001 0.46295073 -2.98480502 -1.44204097 +O 6.70800120 5.87887319 17.97689820 0.97587616 2.62890330 -0.76967537 +O 2.59030963 4.65994244 11.12982172 -0.02185559 4.97099968 10.01875780 +O 2.57225265 7.22749040 15.24627959 -2.92650160 -2.58970655 -6.10574628 +O 4.80368019 7.85660397 21.56276410 2.37251184 2.84215768 -4.43447733 +O 5.09775549 10.65114890 17.68030879 -45.77151971 -32.96778809 20.15955980 +O 5.82313663 4.95746095 14.83430639 -1.13853236 -0.71361865 3.60180548 +O 5.77852790 7.00623504 11.47344638 -0.65541853 0.88626377 -1.03963126 +O 8.34969202 7.87540977 18.03577493 33.00309077 7.29225487 19.40937174 +O 8.35696290 10.42526326 22.09979638 22.38609932 -13.14912003 -9.35541045 +O 5.64643506 3.70370786 17.01605561 0.98713770 -0.67726099 2.69602864 +O 5.86119373 8.31791615 9.37578362 -7.83862204 3.16349718 -1.22898982 +O 7.88862329 6.81714256 16.10287221 -1.14292203 2.53659333 1.63167257 +O 7.79891667 11.64967804 23.50430656 -0.77262530 0.58768510 3.19318023 +O 3.34473756 3.68820745 9.54877471 2.64986761 9.31648441 -3.92159706 +O 3.25536649 8.60622979 17.26710949 -1.76795312 -3.20834246 2.17582007 +O 5.59940790 7.03952191 23.28885080 3.77797741 0.97813495 2.38319295 +O 5.51616551 11.64366687 16.12935691 -1.00899310 4.63945262 -11.50163433 +S 3.98169490 4.52394293 10.84277238 5.39789019 -5.23160150 0.90727737 +S 3.93688098 7.45668057 15.43870830 9.83828822 3.77328459 -0.34108971 +S 6.39338829 7.68336390 21.95635199 -8.20125715 -7.20742331 2.21443798 +S 6.02601578 11.18538653 17.34234994 45.21062711 10.99991149 -16.76249935 +S 4.69630324 4.08304747 15.95336626 -0.72735864 5.95020934 -6.91645629 +S 4.81806481 7.81938654 10.64541919 -0.44634671 -6.40345583 0.74239881 +S 7.32464812 7.70707560 17.48995963 -33.83103637 -11.89445090 -19.60933233 +S 7.20206834 10.85101428 22.14183096 -24.61662379 15.58381133 4.41337245 +Zr 3.40698912 4.25158524 3.31834173 -3.55676356 7.29354607 2.29458297 +Zr 3.26695122 1.94301890 9.68081550 9.59087516 -15.54733179 3.59669638 +Zr 1.43997576 1.64322506 3.38110711 -4.38820751 -1.05107663 4.98715532 +Zr 1.23191388 4.31456535 9.98909968 -4.09004285 3.42743324 -4.19606343 +8 +Lattice="5.05752259 0.0 0.0 0.0 5.05752259 0.0 0.0 0.0 5.05752259" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-18.18464716 stress="-0.01257220198353802 -0.000827833144474255 -0.00394116683393312 -0.000827833144474255 -0.015727110764740978 -0.0060270192715572045 -0.00394116683393312 -0.0060270192715572045 -0.03867147348527831" free_energy=-18.18464716 dataset=MAD index=110 pbc="T T T" +H 0.22522382 0.11563601 0.02206577 -0.17245210 -0.09261004 -0.38360948 +H 2.62015295 2.54180363 4.88125503 0.00671664 0.17887960 2.51641395 +H 2.60620421 4.97336258 2.41880195 0.03083333 -0.17849678 0.22517332 +H 0.02145290 2.60965945 2.33410388 0.09634718 -0.23354112 0.35678734 +K 2.61937561 2.27428183 2.99316537 -0.37573864 0.68804793 -3.73630891 +Na 0.18175194 0.08055759 2.68910964 -0.13633873 -0.46389543 -0.67056332 +Na 4.78115791 2.18272449 5.01135343 0.52379693 0.74244016 0.67139200 +Na 2.48759119 0.06580469 4.69520400 0.02683539 -0.64082432 1.02071510 +32 +Lattice="5.59079004 0.0 0.38006604 0.0 9.00051269 0.0 -0.84802318 0.0 8.64302182" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-169.80516774 stress="-0.1271891213393494 -0.0035906178540587533 -0.03205353612285091 -0.0035906178540587533 -0.2210013092396761 -0.057095517206039115 -0.03205353612285091 -0.057095517206039115 -0.12136529082724212" free_energy=-169.80516774 dataset=MAD index=111 pbc="T T T" +O 0.93203375 1.21914168 3.11093535 5.99445706 -1.73741586 8.90922992 +O 0.36484313 2.98487666 7.49582328 0.55241996 5.20265923 0.79083430 +O 4.32538336 5.64957348 1.38649606 6.59306375 -3.88232152 7.41253278 +O 3.47667020 7.65087258 5.94920566 2.35740670 0.73486397 -0.18049367 +O 4.43127641 2.92526203 2.93009927 -0.51449163 -4.60374784 0.32536511 +O 4.08740028 1.75087576 7.70456137 0.36310180 5.16900686 -4.74173726 +O 0.71615208 7.01685082 1.79711868 13.89065915 7.49918883 -5.00090795 +O 0.38278936 6.23888016 6.11348640 -4.29182634 9.86892379 6.64824621 +O 0.53194428 1.52708207 6.04018828 0.55548864 0.91537951 -6.39992133 +O 0.80230891 3.04141779 1.43143789 1.74324588 -2.95477963 -1.54705135 +O 3.68353724 5.94752240 7.72980217 0.11004462 2.54596170 2.48055104 +O 4.22057530 7.63659795 3.62254934 1.70468918 -1.78851819 -3.75246122 +O 1.74863933 3.50718298 4.18092312 -0.59601334 -0.21230497 1.81261789 +O 1.82330839 0.98075860 8.67492152 -6.75663465 0.25085677 0.49840801 +O 3.09371978 7.80918638 0.33941357 3.52675699 0.12126834 1.18332914 +O 2.70963296 5.77666432 4.44991722 -1.15288322 -19.01168021 1.65613206 +O 5.27617214 0.75436420 1.85229192 -3.85582175 -9.27151137 -9.48284766 +O 4.90593128 3.67517476 5.55457673 -0.82110629 5.02775507 -4.87808637 +O -0.29723588 5.26121117 3.15018797 0.43351405 4.02659124 -1.98231962 +O -0.58518988 8.40392073 7.40629129 -0.36912281 25.84862536 20.24040238 +P 1.75551339 2.01860708 4.71424023 -0.48420028 -2.56867087 0.16689687 +P 1.35888774 2.42733558 8.68085880 -1.64949063 6.43883374 3.22517394 +P 3.48942767 6.32568885 0.49767995 -9.46526879 -1.18318412 -14.41600783 +P 2.86424500 7.06023023 4.29676798 1.31205068 22.04333454 0.81219336 +P -0.18006716 1.74107718 2.40018561 -0.30718834 14.20115569 -2.21599224 +P 4.90676776 2.85574639 6.65969773 2.10307125 -13.74260326 13.13063330 +P 5.11010236 6.53061747 2.39340963 -10.50168082 -8.78079218 13.69274327 +P -0.52989025 7.46344933 6.64719533 -5.00971801 -33.47957101 -26.93423652 +Zn 3.81430258 4.17853824 4.04981658 -1.42798677 0.78152170 -0.35881672 +Zn 3.37862076 0.31933540 8.42358422 2.09469999 -1.67918111 0.92878580 +Zn 1.37613908 8.40002044 0.15336615 0.73524288 1.13499393 4.35788214 +Zn 1.00851740 5.09324198 5.24704569 3.13352108 -6.91463814 -6.38107779 +42 +Lattice="6.7411392 3.8899743 -0.14664148 -6.7411392 3.8899743 0.14664148 -1.22313668 0.0 14.70740457" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-154.07791086 stress="-0.03897036435272892 0.010359715829402271 -0.007784278485959043 0.010359715829402271 -0.043541106114235464 0.010161933221738346 -0.007784278485959043 0.010161933221738346 -0.05461090943039181" free_energy=-154.07791086 dataset=MAD index=112 pbc="T T T" +Br 0.16472605 2.91395524 11.89472336 -0.20989472 -0.28026595 0.04233910 +Br 0.89874865 5.45577278 4.42221369 3.85446570 -0.01687732 2.46810876 +Br -1.40295249 2.45679204 10.38661337 -1.01281906 -0.07637266 -0.40029766 +Br -0.71024617 5.32192099 3.14000932 -4.48790409 -0.35866283 -3.29090855 +F -1.23022741 7.41388039 12.75155147 1.97480546 0.67922162 0.57559011 +F -0.53328999 0.12521679 5.65280259 10.89446559 -6.78447870 0.34771783 +F -0.68876635 7.53232241 8.95776993 -0.86379182 0.46557115 0.43413522 +F -0.40585210 0.26114261 1.82197680 2.49586332 1.17346912 -0.82531729 +F -2.31882377 5.60070269 14.62055445 -0.21299204 0.45494614 -1.67830988 +F -1.69283427 2.29796280 7.11116350 0.20385031 -1.27852239 -1.42088651 +F 0.59218485 5.78999739 7.64750428 -0.68104770 -2.79022076 -5.38937283 +F 1.30923984 2.04793310 0.26196486 -5.18103934 17.24765577 -26.39611173 +F -2.31146078 5.53643323 11.37119762 -0.96837000 0.49066401 2.38245759 +F -1.99257132 2.43543787 4.15153624 0.90564097 -1.62229584 1.83240173 +F 0.72220123 5.27783692 10.53716878 -0.94726426 -3.31762318 3.48285001 +F 1.14726729 2.27725786 3.08512613 -0.80302229 0.70048283 -1.15858184 +F -2.38517044 5.16945940 8.79751920 -0.60458048 0.14453960 -0.86772994 +F -1.94097865 2.61392456 1.18777778 -0.53463948 -0.69172431 -0.12941798 +F 0.93262151 5.61312547 13.45558080 -2.78164677 -2.07093579 -2.61260032 +F 1.42720363 2.36570705 6.14326579 1.14562463 0.51245942 1.48013680 +F 3.84481750 3.69157176 6.99900741 0.58116798 -0.37908227 -0.39786206 +F 3.54104917 3.91579424 14.08983986 -2.51884035 12.73926260 12.32379749 +F -4.57830597 3.48484612 0.36068486 0.01419970 0.80633922 1.30209147 +F -5.15718871 4.47098024 7.86435146 -2.99245233 -4.14927472 1.30256513 +F 2.20931859 2.44823814 13.28727483 -9.73597507 -3.39307727 1.39906654 +F 2.65803579 5.58017397 5.53213545 1.95101258 -0.04092117 0.90613821 +F -3.67553973 2.02988168 9.31704399 -1.97453019 0.15418959 -0.50199206 +F -3.44877472 5.73343713 1.66371913 0.55454691 0.24125570 -0.36446018 +F 2.02964077 2.93576909 8.99963149 1.04994880 -1.28595949 -1.76081256 +F 2.30866855 4.95506393 1.40602693 0.61986823 -0.41663274 -0.26895765 +F -3.78061388 2.98670297 13.21529754 -0.10561613 -1.67092470 2.21239974 +F -3.26837426 4.89445875 6.08882611 1.22879824 -0.45246944 -0.00684424 +F -4.72518619 3.96321859 10.45711816 -2.50407488 -1.33362832 -1.12857502 +F -4.38977884 4.06972453 3.32434544 -1.12865655 -0.30406279 -2.04850403 +F 3.40339129 4.01822158 11.46856769 -1.07517776 0.29803166 0.31401841 +F 3.85687933 3.67950347 4.15945121 1.63867314 1.17936426 1.53828932 +Sb 3.81343203 2.82739865 12.89953208 13.01089595 -11.21825534 -14.81013528 +Sb -1.90314270 1.02583967 5.62055026 -15.67046118 8.47289675 -1.87000929 +Sb 0.78103007 6.44131532 9.24006279 7.36395589 7.39229728 3.16217067 +Sb 1.49132412 1.23243446 1.50126680 4.41723612 -19.94517100 30.46522142 +Sb -3.86470213 5.68175707 7.67721464 0.24323313 6.03741635 -0.78596646 +Sb 3.40451427 5.65706705 0.02442258 2.84654384 4.68737590 0.14215782 +36 +Lattice="-2.03788717 7.7439462 0.00193556 -6.47869982 0.01825115 0.11903421 -2.91260701 3.57856653 7.01763406" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-192.35954772 stress="-0.031153216887584736 0.0643744411452593 -0.03844065111201503 0.0643744411452593 -0.2050245206399157 0.12401413717470718 -0.03844065111201503 0.12401413717470718 -0.11598453238395925" free_energy=-192.35954772 dataset=MAD index=113 pbc="T T T" +C -3.70952831 4.89528052 4.94422545 -1.62767600 -4.54894745 2.06612416 +C -7.30278011 6.21496552 2.16234459 -6.96292569 6.49622999 -4.23064592 +C -4.25799720 4.70409928 3.45057711 -2.50638755 -2.50537655 1.12787103 +C -7.31063611 6.46735499 3.56870476 1.29256103 16.87177856 -2.18422790 +C -3.71959167 6.25042383 4.86496831 2.31731082 8.34285233 -1.56075673 +C -7.89832753 4.89769741 2.34412805 7.08592326 8.11174110 6.34887019 +C -4.23218776 6.24565947 3.39018467 1.73663964 -2.57358787 0.66670737 +C -7.11111918 5.36306620 3.91016481 -3.01086493 -8.95386775 -3.92628485 +H -5.11323422 3.29193267 1.12102923 12.36247898 15.22093144 11.30875991 +H -5.94623830 7.83389087 5.75958073 -0.76120128 0.03995014 -1.27783621 +H -3.50710521 2.41907537 3.04090928 -42.40325752 96.89725442 -87.36454462 +H -7.57654184 8.34873568 4.07598119 -0.91779101 1.01867895 -0.32907960 +H -7.22531498 9.24115546 7.03078214 -0.66028042 -0.79850205 -0.83259335 +H -4.01319503 2.16067228 0.57635378 -0.07385627 -1.34136851 -1.92601201 +H -6.53263812 5.01022716 5.86683391 0.06613142 0.22417108 3.66133441 +H -5.11824669 6.41451466 1.17338619 -0.56934266 -2.31000172 -2.56141672 +H -2.51776632 4.31092487 0.13660239 -0.62064775 3.06980499 -2.41044738 +H -8.93197641 6.96824264 6.87803387 0.66471896 -1.16023886 0.97799945 +H -5.74092563 2.50820617 3.70470622 -2.64737349 -2.76851667 -0.65824820 +H -5.59333841 8.71061369 3.44338544 -0.13254214 3.92680534 -0.50956937 +O -3.62178644 4.15445322 6.02784233 0.62121298 0.79899364 -3.54957731 +O -7.88161730 7.15013305 1.37313678 2.57539588 -2.11573891 0.53270905 +O -4.87317294 3.63852764 2.82783500 2.70327055 6.02415374 2.81862181 +O -6.86127644 7.63961553 4.25854442 0.11191076 -2.12247628 -1.45614366 +O -5.56106483 2.78745917 0.75297333 -14.34970653 -13.80350199 -13.32641034 +O -5.74562836 8.59575514 6.31883531 1.81069386 -2.43191019 4.05782884 +O -9.61109600 7.45775006 5.70966283 -2.66846439 -5.36183333 -2.11790606 +O -1.68453846 3.96473934 1.65820232 -4.05329053 -9.83494700 -6.05879872 +O -3.34336808 2.03056658 3.38666119 43.56653790 -101.87834909 88.36558946 +O -8.60944654 9.40651555 3.73465048 4.31140970 2.00725584 -1.92328756 +O -6.32742476 5.10758518 7.05148611 0.59598645 0.24179018 -1.70487902 +O -5.31732029 5.64346196 0.13569961 1.83886506 3.23435884 3.84787472 +O -6.90296885 4.50355351 4.59811763 3.26843118 -8.59282353 10.12794029 +O -4.36563126 6.97834762 2.38479505 -0.66084314 1.00404063 0.14516382 +Sr -9.67878327 10.10581173 5.42288097 -2.70434154 -0.27322786 2.68548088 +Sr -1.11883510 1.37102321 1.19047775 0.40131439 -0.15557561 1.16979013 +8 +Lattice="3.72637777 2.15142521 2.38542506 -3.72637777 2.15142521 2.38542506 0.0 -4.30285041 2.38542506" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-32.39426782 stress="-0.15532686744345234 0.07444682339731218 0.028870181757429378 0.07444682339731218 -0.4461522409889356 -0.13359742177059236 0.028870181757429378 -0.13359742177059236 -0.22474526817786408" free_energy=-32.39426782 dataset=MAD index=114 pbc="T T T" +Ba -0.61723121 0.17873583 3.39967664 4.63026673 -2.06316612 0.59744168 +F 0.32519476 -2.96572822 3.68772693 -0.80884165 3.00025762 1.10560721 +F -2.19067809 1.59919924 3.53485672 -3.34656444 1.68926041 -0.23693406 +F -2.49703538 -1.21584318 3.67878426 -0.22383922 -0.48335804 -1.34197783 +F 2.46705183 -1.22526328 3.66094743 -4.96894542 2.99253023 -3.73860454 +F 0.01274779 3.10074546 4.00472735 3.69448681 -27.11884418 -15.27365428 +F 2.47831965 1.40348499 3.53704444 -3.26090866 -1.89628720 1.80743341 +Rh 3.54791867 -2.05629058 4.70252038 4.28434586 23.87960728 17.08068840 +10 +Lattice="2.74872269 1.58697578 4.57276128 -2.74872269 1.58697578 4.57276128 0.0 -3.17395157 4.57276128" Properties=species:S:1:pos:R:3:forces:R:3 subset=rattled energy=-73.32827129 stress="-0.10435627988786592 -0.059277596294332345 0.007352176961687444 -0.059277596294332345 -0.14466482156272392 -0.0313333112581142 0.007352176961687444 -0.0313333112581142 -0.10990016726874961" free_energy=-73.32827129 dataset=MAD index=115 pbc="T T T" +Na -0.28078334 -0.01329210 10.25925117 1.22213402 0.05353934 0.17576200 +Na -0.11476071 -0.14281932 2.88181507 0.50553527 0.76493662 1.07762053 +Nb 2.55542415 -1.36536859 9.22056852 1.04358181 -7.76049647 -8.63660131 +Nb -0.03027644 -0.04136239 6.62314144 -3.89125944 3.42048356 6.32229816 +O -0.46951663 1.61971210 7.64410299 1.28292440 -0.29298645 0.57390886 +O -1.51920650 0.50253984 5.61017782 -2.34618830 0.97910761 -2.73256314 +O 1.15891533 0.90704891 5.46030054 1.24146576 1.90158103 -1.01300876 +O -1.22472720 -1.05402784 7.66517016 -0.13637318 -1.56383585 1.79453615 +O 0.35192273 -1.58562656 5.52447038 2.21061661 2.51923146 1.99196566 +O 1.73202193 -0.46515265 7.75414772 -1.13243694 -0.02156085 0.44608185 +10 +Lattice="6.3746673 0.0 0.0 3.18784744 5.60246655 0.0 0.0 0.0 28.39176587" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-46.23906024 stress="-0.00015539308011852372 -8.13163157598361e-06 -4.280428206832564e-05 -8.13163157598361e-06 0.00012139506810608929 -8.949806041259144e-06 -4.280428206832564e-05 -8.949806041259144e-06 -0.002204573081484825" free_energy=-46.23906024 dataset=MAD index=116 pbc="T T T" +Ag 1.12281247 1.92112948 14.19554763 -0.00139502 -0.01212585 -0.00003948 +P 7.52153987 5.55766278 13.09208348 -0.01604426 0.04028372 0.00399317 +P 7.47572434 5.55730826 15.29918980 0.01305251 0.03354251 -0.00492530 +Se 3.30539624 5.31782612 12.55807127 -0.20677283 0.09752745 -0.22061051 +Se 3.47370181 1.97102297 12.49999989 0.03258369 -0.36248438 -0.27005557 +Se 6.20998197 3.81600535 12.50039255 0.15727812 0.20182667 -0.18692638 +Se 5.31702323 5.31784719 15.83310405 0.20696325 0.09808928 0.22418295 +Se 5.14776596 1.97091053 15.89176598 -0.03788028 -0.35398924 0.26836838 +Se 2.41216941 3.81566562 15.89032709 -0.16518719 0.20273749 0.18571000 +V 4.31213344 3.59764278 14.19558454 0.01740202 0.05459232 0.00030275 +24 +Lattice="10.08634487 0.0 0.0 -0.00035315 13.19432148 0.0 0.0 0.0 29.42702296" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-43.81272794 stress="-0.00043587838627385367 -2.2272201164801818e-07 2.800689974966336e-07 -2.2272201164801818e-07 -0.00023720537740104817 0.00023170906077423149 2.800689974966336e-07 0.00023170906077423149 -0.00019620454818710086" free_energy=-43.81272794 dataset=MAD index=117 pbc="T T T" +Br 7.02845413 4.21892150 12.49999992 -0.13683635 0.10222075 -0.01920580 +Br 4.79412298 2.95242537 16.08691037 -0.03267760 0.00577961 0.02368310 +Br 9.83704311 6.70401047 13.34004638 -0.03245261 -0.00636059 -0.02356574 +Br 2.84320210 3.71318910 12.54016693 -0.02787613 -0.00098527 -0.03673841 +Br 7.88610055 5.94193140 16.88667947 -0.02757420 0.00138852 0.03664842 +Br 1.98541643 5.43661369 16.92670581 -0.13763906 -0.10244479 0.01877170 +Br 8.10054769 10.81642978 12.50031627 0.13746187 0.10220829 -0.01879646 +Br 3.05744170 12.03423570 16.92702304 0.13698883 -0.10250905 0.01917771 +Br 5.29215232 0.10647422 13.34023501 0.03275768 -0.00608152 -0.02375396 +Br 0.24887582 9.54904514 16.08702307 0.03237507 0.00617268 0.02354130 +Br 7.24268163 12.53995399 16.88681895 0.02788902 0.00118688 0.03678250 +Br 2.19978903 10.31108384 12.54021695 0.02757291 -0.00111752 -0.03658504 +Hg 6.98229537 1.61143832 15.49366100 0.07479142 0.02024771 -0.03616396 +Hg 1.93901932 8.04516825 13.93291791 0.07455705 -0.02078415 0.03639812 +Hg 10.02091768 4.69922739 15.54542548 0.01999251 -0.15461762 0.02803063 +Hg 4.97771939 4.95660216 13.88109074 0.01929608 0.15561336 -0.02750132 +Hg 3.10395058 1.44745361 13.93334078 -0.07482489 -0.02033705 0.03629576 +Hg 8.14687227 8.20794633 15.49406503 -0.07456497 0.02071652 -0.03632306 +Hg 0.06500902 11.55380011 13.88158629 -0.01985644 0.15505149 -0.02789564 +Hg 5.10822264 11.29646308 15.54595870 -0.01942094 -0.15515878 0.02765455 +Te 9.17999752 2.49475315 14.10519694 0.09716553 -0.16719268 -0.13409655 +Te 4.13647768 7.16104501 15.32142934 0.09704404 0.16638441 0.13413339 +Te 0.90630775 0.56394813 15.32186368 -0.09706013 0.16708953 0.13384402 +Te 5.94936106 9.09199727 14.10565012 -0.09710867 -0.16647075 -0.13433526 +5 +Lattice="3.62341352 0.0 0.0 -1.81170676 3.13796816 0.0 0.0 0.0 29.20616513" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-28.03603584 stress="-0.0003937241199319341 0.0 0.0 0.0 -0.0003937241199319341 -0.0 0.0 -0.0 -0.0006352626026285354" free_energy=-28.03603584 dataset=MAD index=118 pbc="T T T" +Ca 0.00000000 0.00000000 14.60308256 -0.00000000 -0.00000000 0.00000000 +H 1.81170678 1.04598938 12.50000006 -0.00000000 -0.00000000 -0.10152037 +H -0.00000002 2.09197878 16.70616507 -0.00000000 -0.00000000 0.10152037 +O 1.81170678 1.04598938 13.46717565 0.00000000 -0.00000000 0.05639457 +O -0.00000002 2.09197878 15.73898948 -0.00000000 0.00000000 -0.05639457 +20 +Lattice="6.41395533 0.0 0.0 0.0 11.56875448 0.0 2e-08 0.0 28.84885579" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-127.3329677 stress="0.00046383249533933033 0.0 0.0 0.0 0.00020355439953752196 0.0 0.0 0.0 0.0004529693921245865" free_energy=-127.3329677 dataset=MAD index=119 pbc="T T T" +Si 0.48407976 10.69964706 14.42432952 -0.01028911 0.01316233 0.00000000 +Si 3.69105742 6.65348466 14.42432952 -0.01028911 -0.01316233 0.00000000 +Ta 1.27414000 5.39678660 14.42441780 0.11559410 0.04745829 0.00000000 +Ta 4.48111766 0.38759064 14.42441780 0.11559410 -0.04745829 0.00000000 +Ta 2.99797689 9.40171969 14.42443165 -0.01369077 0.02167666 0.00000000 +Ta 6.20495455 7.95141203 14.42443165 -0.01369077 -0.02167666 0.00000000 +Ta 1.05550603 1.89996790 14.42444232 -0.07687471 -0.06389536 0.00000000 +Ta 4.26248369 3.88440934 14.42444232 -0.07687471 0.06389536 0.00000000 +Te 1.89704936 7.59660956 16.30810153 -0.01979425 -0.02090272 -0.02793252 +Te 5.10399982 9.75648769 12.54070637 -0.01979425 0.02090272 0.02793252 +Te 1.89702216 7.59664403 12.54070637 -0.01979425 -0.02090272 0.02793252 +Te 5.10402702 9.75652216 16.30810153 -0.01979425 0.02090272 -0.02793252 +Te 2.23757195 3.67671734 16.34885573 -0.00405389 0.02117971 -0.05125904 +Te 5.44456463 2.10767702 12.50000006 -0.00405389 -0.02117971 0.05125904 +Te 2.23758696 3.67670022 12.50000006 -0.00405389 0.02117971 0.05125904 +Te 5.44454962 2.10765990 16.34885573 -0.00405389 -0.02117971 -0.05125904 +Te 2.27875442 0.03945304 16.25404079 0.01647837 -0.03120481 -0.03968981 +Te 5.48574799 5.74489887 12.59476105 0.01647837 0.03120481 0.03968981 +Te 2.27877033 0.03947837 12.59476105 0.01647837 -0.03120481 0.03968981 +Te 5.48573209 5.74492420 16.25404079 0.01647837 0.03120481 -0.03968981 +24 +Lattice="6.53091962 0.0 0.0 -0.00075367 12.59900121 0.0 0.0 0.0 30.12225109" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-130.21829405 stress="0.000623032952198225 8.215074311487544e-08 4.8282629390368895e-06 8.215074311487544e-08 0.0009404106641174626 0.00011464797177497299 4.8282629390368895e-06 0.00011464797177497299 0.0006596100244380748" free_energy=-130.21829405 dataset=MAD index=120 pbc="T T T" +Lu 2.09863478 2.25700826 14.65251118 0.00083842 -0.02686181 -0.04410628 +Lu 1.16650563 8.55637607 14.65266812 -0.00078367 -0.02716616 -0.04416052 +Lu 4.43201476 5.89562853 15.46974111 -0.00092107 0.02577331 0.04405634 +Lu 5.36319183 12.19526521 15.46959743 0.00082511 0.02629630 0.04416358 +P 1.49750605 5.38877172 13.69127672 0.05983986 -0.07438510 -0.08799929 +P 1.76627390 11.68816070 13.69133545 -0.05970929 -0.07385132 -0.08849965 +P 5.03313801 2.76377133 16.43099757 -0.05976131 0.07323523 0.08795399 +P 4.76344485 9.06338054 16.43093491 0.05961950 0.07267222 0.08843423 +S 6.28046547 6.48798305 13.45782596 0.05697345 -0.01276081 0.01878235 +S 3.51513104 0.18803581 13.45776752 -0.05475440 -0.01273613 0.01847343 +S 0.25009324 1.66436964 16.66445074 -0.05689989 0.01347462 -0.01887219 +S 3.01542467 7.96430075 16.66449893 0.05468572 0.01361178 -0.01855360 +S 1.77510700 4.82275025 15.67342928 0.02660151 0.01833512 -0.07088296 +S 1.48898310 11.12223045 15.67349073 -0.02449294 0.01804808 -0.07085566 +S 4.75554844 3.32960886 14.44881729 -0.02655217 -0.01714525 0.07095754 +S 5.04072672 9.62917939 14.44876337 0.02444788 -0.01710329 0.07093908 +S 2.93800718 6.81848206 13.29191531 -0.08791245 -0.01681364 0.06427474 +S 0.32723775 0.51950003 13.29202616 0.08514760 -0.01705101 0.06437827 +S 3.59253466 1.33415170 16.83038669 0.08792269 0.01661479 -0.06417198 +S 6.20330691 7.63310010 16.83026168 -0.08503750 0.01691484 -0.06426545 +S 1.58391076 3.76224785 12.50022604 -0.00956477 0.09582250 0.12513801 +S 1.67809359 10.06192043 12.50000012 0.01284563 0.09556034 0.12514938 +S 4.94681050 4.39028475 17.62201300 0.00961840 -0.09539533 -0.12519496 +S 4.85159382 10.68959171 17.62225097 -0.01297633 -0.09508928 -0.12513839 +38 +Lattice="6.18625934 0.0 0.0 2.61616254 6.7190507 0.0 0.0 0.0 32.29975779" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-229.17338716 stress="-0.0006908830559812399 8.518343622555999e-05 0.00012692636215004742 8.518343622555999e-05 -0.0006135833885212564 -0.0001292630833026321 0.00012692636215004742 -0.0001292630833026321 -0.0005882564180279918" free_energy=-229.17338716 dataset=MAD index=121 pbc="T T T" +C 3.25939337 3.74974665 18.27560574 0.10410072 0.18501045 0.09107364 +C 3.82869655 5.17767427 18.27837286 -0.00429938 -0.02234143 0.07700538 +C 5.29501043 5.20280217 18.75743834 -0.04236607 0.05784330 0.04741419 +C 5.81903354 6.65501983 18.74301618 -0.07957823 -0.17860569 0.01231256 +C 5.54302851 2.96930405 14.02415205 -0.10410072 -0.18501045 -0.09107364 +C 4.97372533 1.54137643 14.02138493 0.00429938 0.02234143 -0.07700538 +C 3.50741145 1.51624853 13.54231945 0.04236607 -0.05784330 -0.04741419 +C 2.98338834 0.06403087 13.55674161 0.07957823 0.17860569 -0.01231256 +H 3.04721743 2.13499428 19.39652910 -0.01298640 -0.03754876 0.02537167 +H 4.25534952 5.24398720 16.36686059 0.03470828 -0.02696995 -0.05707112 +H 6.11484704 3.45752828 18.18612216 0.01509867 -0.05966016 -0.00190845 +H 3.21498258 5.78148794 18.96133121 -0.00620744 0.00408433 0.00618147 +H 5.32628145 4.84409208 19.79975766 -0.00019835 -0.00246431 0.01131036 +H 5.51402989 1.25055267 18.36071786 -0.04783034 -0.02024385 -0.01521178 +H 0.82911513 1.42864198 18.89708538 0.05529003 -0.01047242 0.03236944 +H 4.54707236 1.47506350 15.93289720 -0.03470828 0.02696995 0.05707112 +H 2.68757484 3.26152242 14.11363563 -0.01509867 0.05966016 0.00190845 +H 5.58743930 0.93756276 13.33842658 0.00620744 -0.00408433 -0.00618147 +H 3.47614043 1.87495862 12.50000013 0.00019835 0.00246431 -0.01131036 +H 3.28839199 5.46849803 13.93903993 0.04783034 0.02024385 0.01521178 +H 7.97330675 5.29040872 13.40267241 -0.05529003 0.01047242 -0.03236944 +H 5.75520445 4.58405642 12.90322869 0.01298640 0.03754876 -0.02537167 +Na 1.25009585 1.50762436 16.10386401 -0.00258115 0.00576814 -0.00346360 +Na 7.55232603 5.21142634 16.19589378 0.00258115 -0.00576814 0.00346360 +O 2.73546278 3.27242636 17.26220051 -0.12210321 -0.11024663 -0.22850249 +O 3.39980946 3.14424475 19.42762795 0.01784026 -0.04974213 0.11234101 +O 3.70743525 5.77051344 16.98331988 -0.03963868 0.05781930 -0.03394054 +O 6.09959932 4.41728817 17.90368081 0.04873139 -0.00694349 -0.06126507 +O 4.23119835 0.18585600 18.06050130 0.18383856 0.04937502 -0.11638658 +O 2.53547844 0.77944717 19.43423035 -0.09901091 0.13881356 0.09839643 +O 6.33489351 1.81333955 18.30163191 -0.00369669 0.03424568 -0.02532594 +O 6.06695910 3.44662434 15.03755728 0.12210321 0.11024663 0.22850249 +O 5.40261242 3.57480595 12.87212984 -0.01784026 0.04974213 -0.11234101 +O 5.09498663 0.94853726 15.31643791 0.03963868 -0.05781930 0.03394054 +O 2.70282256 2.30176253 14.39607698 -0.04873139 0.00694349 0.06126507 +O 2.46752837 4.90571115 13.99812588 0.00369669 -0.03424568 0.02532594 +O 4.57122353 6.53319470 14.23925649 -0.18383856 -0.04937502 0.11638658 +O 6.26694344 5.93960353 12.86552744 0.09901091 -0.13881356 -0.09839643 +38 +Lattice="6.18625934 0.0 0.0 2.61616254 6.7190507 0.0 0.0 0.0 32.29975779" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-229.17338716 stress="-0.0006908826253171102 8.518366716139765e-05 0.00012692648698022996 8.518366716139765e-05 -0.0006135829328910902 -0.00012926320813281463 0.00012692648698022996 -0.00012926320813281463 -0.0005882561496430993" free_energy=-229.17338716 dataset=MAD index=122 pbc="T T T" +C 3.25939337 3.74974665 18.27560574 0.10410073 0.18501043 0.09107364 +C 3.82869655 5.17767427 18.27837286 -0.00429938 -0.02234143 0.07700537 +C 5.29501043 5.20280217 18.75743834 -0.04236605 0.05784329 0.04741414 +C 5.81903354 6.65501983 18.74301618 -0.07957822 -0.17860570 0.01231254 +C 5.54302851 2.96930405 14.02415205 -0.10410073 -0.18501043 -0.09107364 +C 4.97372533 1.54137643 14.02138493 0.00429938 0.02234143 -0.07700537 +C 3.50741145 1.51624853 13.54231945 0.04236605 -0.05784329 -0.04741414 +C 2.98338834 0.06403087 13.55674161 0.07957822 0.17860570 -0.01231254 +H 3.04721743 2.13499428 19.39652910 -0.01298640 -0.03754876 0.02537167 +H 4.25534952 5.24398720 16.36686059 0.03470829 -0.02696995 -0.05707113 +H 6.11484704 3.45752828 18.18612216 0.01509864 -0.05966017 -0.00190842 +H 3.21498258 5.78148794 18.96133121 -0.00620744 0.00408433 0.00618147 +H 5.32628145 4.84409208 19.79975766 -0.00019835 -0.00246431 0.01131036 +H 5.51402989 1.25055267 18.36071786 -0.04783032 -0.02024384 -0.01521180 +H 0.82911513 1.42864198 18.89708538 0.05529001 -0.01047242 0.03236942 +H 4.54707236 1.47506350 15.93289720 -0.03470829 0.02696995 0.05707113 +H 2.68757484 3.26152242 14.11363563 -0.01509864 0.05966017 0.00190842 +H 5.58743930 0.93756276 13.33842658 0.00620744 -0.00408433 -0.00618147 +H 3.47614043 1.87495862 12.50000013 0.00019835 0.00246431 -0.01131036 +H 3.28839199 5.46849803 13.93903993 0.04783032 0.02024384 0.01521180 +H 7.97330675 5.29040872 13.40267241 -0.05529001 0.01047242 -0.03236942 +H 5.75520445 4.58405642 12.90322869 0.01298640 0.03754876 -0.02537167 +Na 1.25009585 1.50762436 16.10386401 -0.00258116 0.00576814 -0.00346359 +Na 7.55232603 5.21142634 16.19589378 0.00258116 -0.00576814 0.00346359 +O 2.73546278 3.27242636 17.26220051 -0.12210322 -0.11024663 -0.22850249 +O 3.39980946 3.14424475 19.42762795 0.01784026 -0.04974214 0.11234101 +O 3.70743525 5.77051344 16.98331988 -0.03963869 0.05781931 -0.03394054 +O 6.09959932 4.41728817 17.90368081 0.04873129 -0.00694339 -0.06126500 +O 4.23119835 0.18585600 18.06050130 0.18383856 0.04937501 -0.11638658 +O 2.53547844 0.77944717 19.43423035 -0.09901091 0.13881357 0.09839644 +O 6.33489351 1.81333955 18.30163191 -0.00369667 0.03424564 -0.02532597 +O 6.06695910 3.44662434 15.03755728 0.12210322 0.11024663 0.22850249 +O 5.40261242 3.57480595 12.87212984 -0.01784026 0.04974214 -0.11234101 +O 5.09498663 0.94853726 15.31643791 0.03963869 -0.05781931 0.03394054 +O 2.70282256 2.30176253 14.39607698 -0.04873129 0.00694339 0.06126500 +O 2.46752837 4.90571115 13.99812588 0.00369667 -0.03424564 0.02532597 +O 4.57122353 6.53319470 14.23925649 -0.18383856 -0.04937501 0.11638658 +O 6.26694344 5.93960353 12.86552744 0.09901091 -0.13881357 -0.09839644 +32 +Lattice="5.83240637 0.0 0.0 0.0 12.64587867 0.0 0.0 0.0 31.64536642" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-175.43413308 stress="-0.0011271990906334913 -0.0 -0.0 -0.0 -0.0002789413378013511 -0.0002834876468071353 -0.0 -0.0002834876468071353 -0.0004665344945719982" free_energy=-175.43413308 dataset=MAD index=123 pbc="T T T" +H 2.91620319 10.15963531 15.58080343 0.00000000 0.08299309 0.01287721 +H 2.91620319 2.32936642 19.14536630 0.00000000 0.01325699 0.10567141 +H 2.91620319 0.29142857 18.20894415 0.00000000 -0.04397659 0.06920731 +H 2.91620319 5.02666545 18.30257488 0.00000000 -0.05476434 0.05838170 +H 4.71382875 4.35434845 12.90204120 -0.04831268 0.01532718 -0.08007101 +H 4.71373601 10.70008147 18.74341319 -0.04819315 -0.01495681 0.08099300 +H 1.11867036 10.70008147 18.74341319 0.04819315 -0.01495681 0.08099300 +H 1.11857762 4.35434845 12.90204120 0.04831268 0.01532718 -0.08007101 +H 2.91620319 4.89459101 16.06464874 0.00000000 -0.08233218 -0.01244787 +H 2.91620319 0.07896694 12.50000012 0.00000000 -0.01306235 -0.10556310 +H 2.91620319 2.11686078 13.43646341 0.00000000 0.04446893 -0.06925806 +H 2.91620319 10.02730732 13.34291749 0.00000000 0.05516774 -0.05869048 +O 1.60705804 6.61826777 17.10765850 0.54089687 -0.52919567 0.19645635 +O 1.60703967 8.43584373 14.53803165 0.54197859 0.53014846 -0.19677672 +O 4.22536670 8.43584373 14.53803165 -0.54197859 0.53014846 -0.19677672 +O 4.22534833 6.61826777 17.10765850 -0.54089687 -0.52919567 0.19645635 +O 0.00000000 5.67870289 14.54805595 0.00000000 -0.46808192 -0.61822274 +O 0.00000000 9.37558515 17.09763673 0.00000000 0.46536507 0.61824360 +O 4.22309655 2.02284879 17.17580174 -0.52813538 -0.12422190 0.57115894 +O 4.22312081 0.38547344 14.46956278 -0.52859746 0.12348459 -0.57130776 +O 1.60928556 0.38547344 14.46956278 0.52859746 0.12348459 -0.57130776 +O 1.60930982 2.02284879 17.17580174 0.52813538 -0.12422190 0.57115894 +O 0.00000000 3.06249379 14.56826626 0.00000000 0.54497133 -0.68620007 +O 0.00000000 11.99154208 17.07682990 0.00000000 -0.54589929 0.68882466 +P 2.91620319 5.83413768 17.13175993 0.00000000 0.91009715 -0.03740310 +P 2.91620319 1.67842425 17.87994816 0.00000000 0.50927383 -0.91623066 +P 0.00000000 4.36698800 13.78550578 0.00000000 -0.08652395 1.03652683 +P 0.00000000 10.68728372 17.86012614 0.00000000 0.08963719 -1.04126553 +P 2.91620319 9.21999822 14.51381915 0.00000000 -0.91168471 0.03755624 +P 2.91620319 0.72988041 13.76543345 0.00000000 -0.50951380 0.91646198 +Yb 0.00000000 1.20418761 15.82268637 0.00000000 -0.00046084 0.00026407 +Yb 0.00000000 7.52714857 15.82286485 0.00000000 -0.00010304 0.00036098 +14 +Lattice="6.88723745 0.0 0.0 0.0 8.9578788 0.0 0.0 0.0 29.9977057" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-55.3416791 stress="-0.0006999639898877247 -0.0 0.0001058713426459206 -0.0 -0.0015359147537499756 -0.0 0.0001058713426459206 -0.0 -0.0009775944172858574" free_energy=-55.3416791 dataset=MAD index=124 pbc="T T T" +Ca 4.16301843 2.23946970 16.88007047 -0.18997181 0.00000000 -0.00411496 +Ca 2.72511078 6.71840910 13.11722336 0.18997326 0.00000000 0.00435499 +In 4.31189344 6.71840910 16.43537968 -0.06339680 0.00000000 -0.25071082 +In 2.57621215 2.23946970 13.56209744 0.06342133 0.00000000 0.25053797 +Se 1.45216072 2.23946970 16.06812497 0.23720060 0.00000000 0.01277731 +Se 5.47198440 8.76905128 17.49770583 -0.02968877 -0.05969695 0.24430686 +Se 5.47198440 4.66776692 17.49770583 -0.02968877 0.05969695 0.24430686 +Se 1.74603467 6.71840910 15.85539024 0.28773120 0.00000000 0.06337372 +Se 5.43590230 6.71840910 13.92928285 -0.23708089 0.00000000 -0.01228755 +Se 1.41594481 4.29015730 12.49999987 0.02979471 -0.05990710 -0.24444482 +Se 1.41594481 0.18878210 12.49999987 0.02979471 0.05990710 -0.24444482 +Se 5.14212395 2.23946970 14.14197439 -0.28792457 0.00000000 -0.06330699 +Yb 0.00039767 8.95782953 14.99888405 -0.00008209 0.00008393 -0.00017388 +Yb 0.00039767 4.47898867 14.99888405 -0.00008209 -0.00008393 -0.00017388 +14 +Lattice="6.88723745 0.0 0.0 0.0 8.9578788 0.0 0.0 0.0 29.9977057" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-55.34167909 stress="-0.0006998726703677038 -0.0 0.00010587699121167954 -0.0 -0.001535808367226925 -0.0 0.00010587699121167954 -0.0 -0.0009775167479462948" free_energy=-55.34167909 dataset=MAD index=125 pbc="T T T" +Ca 4.16301843 2.23946970 16.88007047 -0.18997294 0.00000000 -0.00410975 +Ca 2.72511078 6.71840910 13.11722336 0.18997348 0.00000000 0.00435057 +In 4.31189344 6.71840910 16.43537968 -0.06339825 0.00000000 -0.25070739 +In 2.57621215 2.23946970 13.56209744 0.06341954 0.00000000 0.25053604 +Se 1.45216072 2.23946970 16.06812497 0.23720143 0.00000000 0.01277952 +Se 5.47198440 8.76905128 17.49770583 -0.02968795 -0.05969623 0.24430882 +Se 5.47198440 4.66776692 17.49770583 -0.02968795 0.05969623 0.24430882 +Se 1.74603467 6.71840910 15.85539024 0.28772963 0.00000000 0.06337451 +Se 5.43590230 6.71840910 13.92928285 -0.23708037 0.00000000 -0.01229040 +Se 1.41594481 4.29015730 12.49999987 0.02979430 -0.05990679 -0.24444775 +Se 1.41594481 0.18878210 12.49999987 0.02979430 0.05990679 -0.24444775 +Se 5.14212395 2.23946970 14.14197439 -0.28792140 0.00000000 -0.06330831 +Yb 0.00039767 8.95782953 14.99888405 -0.00008192 0.00008360 -0.00017347 +Yb 0.00039767 4.47898867 14.99888405 -0.00008192 -0.00008360 -0.00017347 +38 +Lattice="8.25650496 0.0 0.0 0.0 13.28052539 0.0 0.0 0.0 38.99453471" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-136.46520924 stress="0.00018358062786681754 -0.0 -0.0 -0.0 5.896923521005107e-05 -7.766369723824146e-05 -0.0 -7.766369723824146e-05 -3.981585374036186e-05" free_energy=-136.46520924 dataset=MAD index=126 pbc="T T T" +Al 3.08515289 7.14357721 24.45298100 -0.01504495 0.00858261 0.00046781 +Al 5.17135207 0.50331451 24.45298100 0.01504495 0.00858261 0.00046781 +Al 3.08514249 3.74839217 14.54160558 -0.01519842 -0.00855750 -0.00033885 +Al 5.17136247 10.38865486 14.54160558 0.01519842 -0.00855750 -0.00033885 +Br 5.05298071 12.08611305 19.49729036 -0.02177618 -0.00006753 -0.00007854 +Br 3.20352425 5.44585036 19.49729036 0.02177618 -0.00006753 -0.00007854 +Cl 2.98891837 6.70003263 26.49453479 0.00140221 0.00739322 -0.00601116 +Cl 5.26758659 0.05976993 26.49453479 -0.00140221 0.00739322 -0.00601116 +Cl 4.83453076 8.36054971 23.92746842 -0.02206430 -0.00226842 0.00567813 +Cl 3.42197420 1.72028701 23.92746842 0.02206430 -0.00226842 0.00567813 +Cl 3.15481905 5.46678312 23.09048622 0.00062041 0.02046553 0.01400628 +Cl 5.10168591 12.10704582 23.09048622 -0.00062041 0.02046553 0.01400628 +Cl 1.26239022 2.64464956 15.18474049 0.01364113 -0.00396206 -0.00518088 +Cl 1.26236602 8.24728582 23.80999738 0.01365156 0.00405704 0.00510491 +Cl 6.99413894 1.60702312 23.80999738 -0.01365156 0.00405704 0.00510491 +Cl 6.99411474 9.28491226 15.18474049 -0.01364113 -0.00396206 -0.00518088 +Cl 2.98888320 4.19171908 12.49999992 0.00132985 -0.00743199 0.00609753 +Cl 5.26762176 10.83198178 12.49999992 -0.00132985 -0.00743199 0.00609753 +Cl 4.83450549 2.53144265 15.06717860 -0.02190562 0.00229633 -0.00554248 +Cl 3.42199947 9.17170521 15.06717860 0.02190562 0.00229633 -0.00554248 +Cl 3.15479824 5.42532929 15.90391240 0.00065370 -0.02057296 -0.01397332 +Cl 5.10170672 12.06559198 15.90391240 -0.00065370 -0.02057296 -0.01397332 +Sb 7.24315025 0.97787324 20.90595233 0.00751292 -0.01545546 0.02896879 +Sb 7.24342107 9.91382827 18.08879646 0.00707502 0.01477564 -0.02919642 +Sb 1.01308389 3.27356558 18.08879646 -0.00707502 0.01477564 -0.02919642 +Sb 1.01335471 7.61813593 20.90595233 -0.00751292 -0.01545546 0.02896879 +Sb 5.19775720 3.24233031 18.03569643 0.02830087 0.00042913 0.00259949 +Sb 5.19781557 7.64950480 20.95896774 0.02868845 -0.00188373 -0.00312049 +Sb 3.05868939 1.00924211 20.95896774 -0.02868845 -0.00188373 -0.00312049 +Sb 3.05874776 9.88259301 18.03569643 -0.02830087 0.00042913 0.00259949 +Te 5.26467006 3.06734239 20.92703239 0.01743085 -0.01539377 -0.00898935 +Te 5.26501568 7.82419471 18.06757095 0.01672493 0.01660390 0.00940289 +Te 2.99148928 1.18393201 18.06757095 -0.01672493 0.01660390 0.00940289 +Te 7.28817554 1.16765022 17.93698099 -0.00822256 0.02874999 -0.01134367 +Te 7.28823341 9.72389245 21.05774636 -0.00755398 -0.02775997 0.01144934 +Te 0.96827155 3.08362976 21.05774636 0.00755398 -0.02775997 0.01144934 +Te 0.96832942 7.80791292 17.93698099 0.00822256 0.02874999 -0.01134367 +Te 2.99183490 9.70760509 20.92703239 -0.01743085 -0.01539377 -0.00898935 +20 +Lattice="10.55952807 0.0 0.0 3.674e-05 11.81086936 0.0 0.0 0.0 29.19122797" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-64.19137893 stress="0.00047728903921851563 3.101193673341111e-06 4.132584331865942e-06 3.101193673341111e-06 0.00029370131475582194 -2.585035848252468e-05 4.132584331865942e-06 -2.585035848252468e-05 0.0005574866268826284" free_energy=-64.19137893 dataset=MAD index=127 pbc="T T T" +Cu 5.03265440 8.42041345 14.29127909 0.01572859 -0.03212817 0.06316112 +Cu 0.24704851 2.51483255 14.29113109 -0.01357600 -0.04481916 0.05771026 +Cu 10.31252037 5.03751649 14.90015527 0.01484393 0.04496481 -0.05963468 +Cu 5.52687403 10.94303030 14.90020139 -0.01747005 0.03199767 -0.06429262 +Te 0.42033144 4.42323955 12.49999996 0.02556264 -0.06070180 0.08084323 +Te 4.85950224 10.32862770 12.50013716 -0.00068110 -0.05510327 0.08027023 +Te 3.14122169 5.09196672 13.04422516 -0.09538464 0.06019137 -0.00430557 +Te 2.13863230 10.99745302 13.04426719 0.07587100 0.05802447 0.00500387 +Te 6.12241708 6.40364455 13.12816015 0.03029669 0.05715470 0.05713832 +Te 9.71683725 0.49794684 13.12804923 -0.03858386 0.05611438 0.06298051 +Te 2.51585834 7.73423973 13.93570891 0.04073311 -0.09528345 0.07475949 +Te 2.76393882 1.82885950 13.93567680 -0.04466160 -0.10170293 0.06547344 +Te 5.69992831 9.03470952 16.69122801 0.00083330 0.05515013 -0.07938305 +Te 10.13939308 3.12934747 16.69112905 -0.02527908 0.05986565 -0.07936497 +Te 8.42092369 8.36612160 16.14755015 -0.07581282 -0.05812015 -0.00495687 +Te 7.41846640 2.46065857 16.14748534 0.09479431 -0.05997561 0.00426866 +Te 0.84258570 7.05417495 16.06342599 0.03880044 -0.05542837 -0.06235600 +Te 4.43722012 1.14894484 16.06348233 -0.03032613 -0.05724918 -0.05707552 +Te 7.79579415 5.72386217 15.25592569 0.04444679 0.10170941 -0.06549567 +Te 8.04351455 11.62923508 15.25590759 -0.04013551 0.09533950 -0.07474418 +46 +Lattice="11.92509846 0.0 0.0 -5.85956263 10.94933247 0.0 0.0 0.0 29.07959716" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-295.95055394 stress="-0.001436389284504032 -0.00017874277796976328 -7.393520693171259e-05 -0.00017874277796976328 -0.001176485985083724 -8.199417485845266e-05 -7.393520693171259e-05 -8.199417485845266e-05 -0.0004795722893624189" free_energy=-295.95055394 dataset=MAD index=128 pbc="T T T" +Bi 2.10905749 8.69205334 14.73761370 -0.08348196 -0.05201002 -0.09380758 +Bi 3.95647834 2.25727913 14.34198346 0.08348196 0.05201002 0.09380758 +Bi 6.68508294 7.78879287 14.69872149 0.30282305 -0.11595590 0.12438756 +Bi -0.61954711 3.16053960 14.38087567 -0.30282305 0.11595590 -0.12438756 +C 8.56694991 4.77248642 15.94747412 -0.27562763 0.20269718 0.16904245 +C -2.82252883 9.95528429 15.83433326 -0.10880562 -0.31480089 0.17674373 +C 8.88806466 0.99404818 13.24526390 0.10880562 0.31480089 -0.17674373 +C 4.05070190 5.51947255 15.82260953 0.02457210 0.34371272 0.21028100 +C 2.01483393 5.42985992 13.25698763 -0.02457210 -0.34371272 -0.21028100 +C 0.48332289 5.89617754 16.27507847 -0.00643854 0.37217913 0.12266498 +C 5.58221294 5.05315493 12.80451869 0.00643854 -0.37217913 -0.12266498 +C -2.50141408 6.17684605 13.13212304 0.27562763 -0.20269718 -0.16904245 +C 5.21877685 10.92417649 15.98214340 -0.12867694 0.30119485 0.19021778 +C 6.35537977 0.58839446 16.08427356 -0.09134872 0.33860988 0.07905140 +C 0.84675898 0.02515598 13.09745376 0.12867694 -0.30119485 -0.19021778 +C -0.28984394 10.36093801 12.99532360 0.09134872 -0.33860988 -0.07905140 +H 4.45669603 7.66065229 12.81770193 0.02420695 -0.05128026 -0.00644978 +H 1.60883980 3.28868018 16.26189523 -0.02420695 0.05128026 0.00644978 +H 4.22132972 9.22520394 12.51077841 0.00884138 0.07488993 -0.03927910 +H 1.84420611 1.72412853 16.56881875 -0.00884138 -0.07488993 0.03927910 +N 0.40285909 1.08439375 13.36463274 -0.02851610 0.19109873 0.03072907 +N 5.66267674 9.86493872 15.71496442 0.02851610 -0.19109873 -0.03072907 +N 9.51849361 4.21666195 15.52465184 0.10892013 -0.04951501 0.00576999 +N 0.61911865 4.72990698 16.11555943 -0.01947676 -0.22114069 0.01043055 +N 5.44641718 6.21942549 12.96403773 0.01947676 0.22114069 -0.01043055 +N 3.97837040 4.41964298 15.40745932 0.00563916 -0.15265594 -0.03034856 +N 2.08716543 6.52968949 13.67213784 -0.00563916 0.15265594 0.03034856 +N -3.45295778 6.73267052 13.55494532 -0.10892013 0.04951501 -0.00576999 +N 3.34020033 0.05841447 15.40143286 0.03097117 0.23527798 -0.02050493 +N 0.86813502 10.42392733 16.00451724 0.09108649 -0.21586602 0.04897901 +N 2.72533550 10.89091800 13.67816430 -0.03097117 -0.23527798 0.02050493 +N 5.19740081 0.52540514 13.07507992 -0.09108649 0.21586602 -0.04897901 +O 4.16583264 8.53775513 13.19492857 -0.05376085 -0.04403784 0.02721902 +O 1.89970319 2.41157734 15.88466859 0.05376085 0.04403784 -0.02721902 +S -3.21664706 8.48731462 16.45989385 -0.01935807 0.17682173 -0.02753211 +S 9.28218289 2.46201785 12.61970331 0.01935807 -0.17682173 0.02753211 +S 7.25359991 5.50820470 16.57959710 0.14124104 -0.05040064 -0.08110168 +S 0.17371507 8.79189582 12.82469092 -0.04760552 0.15996577 -0.02160990 +S 5.89182082 2.15743654 16.25490624 0.04760552 -0.15996577 0.02160990 +S 0.26758202 7.49048586 16.54145630 0.06793856 -0.15448733 -0.01675264 +S 5.79795381 3.45884661 12.53814086 -0.06793856 0.15448733 0.01675264 +S 4.18807531 7.03513783 16.43051269 -0.00387827 -0.15730486 -0.01432946 +S 1.87746052 3.91419464 12.64908447 0.00387827 0.15730486 0.01432946 +S -1.18806408 5.44112777 12.50000006 -0.14124104 0.05040064 0.08110168 +S 10.41537834 1.41365233 16.41916874 0.10068285 -0.11378180 -0.00626860 +S -4.34984251 9.53568014 12.66042842 -0.10068285 0.11378180 0.00626860 +10 +Lattice="3.64371477 0.0 0.0 1.4251959 9.68896874 0.0 0.0 0.0 29.90378381" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-58.16391185 stress="-0.002779478318549186 0.0005042777678259827 -0.00013939059970085417 0.0005042777678259827 -0.0037389942233764495 0.0011046642592476906 -0.00013939059970085417 0.0011046642592476906 -0.0034805475049408487" free_energy=-58.16391185 dataset=MAD index=129 pbc="T T T" +Hg 3.17822740 2.63396253 15.46783235 -0.08782497 -0.02739236 0.02590031 +Hg 1.91605733 4.63561375 14.43590481 0.08782497 0.02739236 -0.02590031 +O 4.20185338 6.01527881 13.66614313 -0.17565607 -0.46612870 -0.12549202 +O 4.13080367 8.47860726 12.49999993 -0.00870078 0.54409129 -1.06885123 +O 2.34221016 7.82876803 14.52969773 -0.11885559 -0.11756168 0.02588318 +O 0.89241951 1.25430434 16.23762034 0.17565607 0.46612870 0.12549202 +O 2.38863171 8.47994667 17.40378388 0.00870078 -0.54409129 1.06885123 +O 4.17724682 9.12978561 15.37407622 0.11885559 0.11756168 -0.02588318 +V 4.13741761 7.76583808 13.91958009 0.17232678 -0.11343292 0.83178402 +V 2.38204079 9.19271604 15.98419564 -0.17232678 0.11343292 -0.83178402 +27 +Lattice="10.79913277 0.0 0.0 4.49016561 14.34426247 0.0 0.0 0.0 36.63876332" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-68.53119367 stress="0.00046565074057033706 4.5591733802435974e-05 0.0003197907792114501 4.5591733802435974e-05 -6.32956433663122e-05 1.9518522236571636e-05 0.0003197907792114501 1.9518522236571636e-05 9.042751474407235e-05" free_energy=-68.54027361 dataset=MAD index=130 pbc="T T T" +Au 3.75088069 2.32894105 14.84569971 0.15163714 0.05650690 0.00605529 +Au 0.00000000 0.00000000 18.31938166 0.00000000 -0.00000000 0.00000000 +Au 11.53841769 12.01532142 21.79306361 -0.15163714 -0.05650690 -0.00605529 +Bi 8.40634059 12.73185419 19.01891677 0.24203728 0.69244742 0.29941623 +Bi 6.88295779 1.61240828 17.61984655 -0.24203728 -0.69244742 -0.29941623 +Bi 6.17608932 8.87142415 18.10863036 0.98179545 0.37315620 0.45885472 +Bi 9.11320906 5.47283832 18.53013296 -0.98179545 -0.37315620 -0.45885472 +Br 6.36567316 13.46468305 16.90088299 0.19767873 -0.20517159 0.00992129 +Br 8.92362522 0.87957942 19.73788033 -0.19767873 0.20517159 -0.00992129 +Br 6.13399812 10.86327976 20.04124892 -0.25580691 -0.28155967 -0.22543095 +Br 9.15530026 3.48098271 16.59751440 0.25580691 0.28155967 0.22543095 +Br 8.38733885 10.19696209 17.29423456 -0.19899049 -0.15950209 -0.18223319 +Br 6.90195953 4.14730038 19.34452876 0.19899049 0.15950209 0.18223319 +Br 7.67705840 6.83660889 16.50971144 -0.06258194 -0.09456036 0.00339011 +Br 9.96848893 13.52221172 16.65807937 -0.01734995 0.02944761 0.09026957 +Br 5.32080945 0.82205075 19.98068395 0.01734995 -0.02944761 -0.09026957 +Br 11.17739105 11.52677836 19.36769765 -0.08091431 -0.06748773 -0.04850003 +Br 4.11190733 2.81748411 17.27106567 0.08091431 0.06748773 0.04850003 +Br 1.34767928 2.60258640 15.15831740 -0.03210007 0.07299588 -0.02566989 +Br 13.66781452 14.09444308 16.40925601 -0.28745675 0.14910508 -0.03717990 +Br 6.23624573 2.16254244 14.57700934 0.13240768 -0.05235082 0.13919532 +Br 3.40047231 1.80281115 12.49999998 0.00640874 -0.00571581 -0.08211832 +Br 7.61223998 7.50765358 20.12905188 0.06258194 0.09456036 -0.00339011 +Br 13.94161910 11.74167607 21.48044592 0.03210007 -0.07299588 0.02566989 +Br 1.62148386 0.24981939 20.22950731 0.28745675 -0.14910508 0.03717990 +Br 9.05305265 12.18172003 22.06175398 -0.13240768 0.05235082 -0.13919532 +Br 11.88882607 12.54145132 24.13876334 -0.00640874 0.00571581 0.08211832 +30 +Lattice="18.73074449 0.0 0.0 17.09435905 10.36220923 0.0 0.0 0.0 28.3965518" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-139.05963043 stress="0.0004741313411630579 -0.00011891046687778507 3.64055056369975e-05 -0.00011891046687778507 0.0018810852629313314 -7.949392616676986e-05 3.64055056369975e-05 -7.949392616676986e-05 6.661469691569227e-05" free_energy=-139.06207077 dataset=MAD index=131 pbc="T T T" +B 28.92400404 7.44759303 14.04484791 -0.01308417 -0.01086756 -0.00149167 +B 15.97656993 7.24647467 14.39941038 0.09664186 0.14678685 0.12211493 +B 13.10011435 7.78911051 14.41559840 0.01388321 -0.02647198 0.06422173 +B 25.34811941 7.59545522 14.35169338 0.01291557 0.01051092 0.00156145 +B 19.56483477 7.79658726 13.99714568 -0.09757670 -0.14464050 -0.12352057 +B 22.44125526 7.25391152 13.98094516 -0.01359701 0.02633405 -0.06685480 +S 18.44746660 9.28242133 13.55876795 0.09163469 -0.00877886 0.13106339 +S 20.05281270 7.82947494 15.84374732 0.11124896 -0.09196462 0.08710229 +S 31.00312376 9.33745471 15.19139617 -0.06449134 0.00843293 -0.09533247 +S 11.78565777 6.42129485 14.07014044 0.01001397 0.06305915 0.00442780 +S 13.77015478 8.29047481 12.63945628 0.15200657 -0.15774805 -0.02415770 +S 29.34803832 9.33861922 13.89024033 0.06105975 0.01923767 0.01170762 +S 27.92068054 6.95228968 12.49999996 -0.05273227 0.07455250 0.04427170 +S 16.79379228 8.97803931 14.81366297 -0.03781120 0.03202088 -0.00939416 +S 26.17413799 8.11907237 12.69503287 0.02600044 -0.11002139 -0.04812893 +S 14.49085222 7.22887839 15.56522570 -0.01454545 0.02355251 -0.05664219 +S 23.26899331 5.70555561 13.20512666 0.06452140 -0.00792776 0.09608086 +S 23.75571195 8.62175257 14.32641108 -0.01240726 -0.06521067 -0.00316952 +S 21.76940553 6.75174487 15.75624164 -0.11934374 0.14254393 0.02639492 +S 24.92406519 5.70442478 14.50628648 -0.06058764 -0.01926090 -0.01165498 +S 26.35144578 8.09075338 15.89655184 0.05250677 -0.07439331 -0.04431311 +S 18.74760248 6.06501795 13.58288344 0.03832522 -0.03099959 0.01063642 +S 28.09799218 6.92398666 15.70152290 -0.02577808 0.10984732 0.04799093 +S 21.05054222 7.81417970 12.83131445 0.01424667 -0.02310684 0.05521828 +S 17.09392554 5.76063593 14.83777420 -0.09100509 0.00805353 -0.13056070 +S 15.48982896 7.21343290 12.55272469 -0.14163562 0.10722315 -0.08713258 +Tl 16.26068846 0.81233099 13.91334206 -0.00833457 -0.54087465 0.05639970 +Tl 9.72727327 0.55114923 14.33864943 0.07676491 -0.85376677 0.03844744 +Tl 20.91708691 3.86850616 14.48321230 0.00819981 0.54014206 -0.05681435 +Tl 8.71975614 4.12969124 14.05790436 -0.07703967 0.85373598 -0.03847173 +14 +Lattice="6.88723745 0.0 0.0 0.0 8.9578788 0.0 0.0 0.0 29.9977057" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-55.3416791 stress="-0.0006999639898877247 -0.0 0.0001058713426459206 -0.0 -0.0015359147537499756 -0.0 0.0001058713426459206 -0.0 -0.0009775944172858574" free_energy=-55.3416791 dataset=MAD index=132 pbc="T T T" +Ca 4.16301843 2.23946970 16.88007047 -0.18997181 0.00000000 -0.00411496 +Ca 2.72511078 6.71840910 13.11722336 0.18997326 0.00000000 0.00435499 +In 4.31189344 6.71840910 16.43537968 -0.06339680 0.00000000 -0.25071082 +In 2.57621215 2.23946970 13.56209744 0.06342133 0.00000000 0.25053797 +Se 1.45216072 2.23946970 16.06812497 0.23720060 0.00000000 0.01277731 +Se 5.47198440 8.76905128 17.49770583 -0.02968877 -0.05969695 0.24430686 +Se 5.47198440 4.66776692 17.49770583 -0.02968877 0.05969695 0.24430686 +Se 1.74603467 6.71840910 15.85539024 0.28773120 0.00000000 0.06337372 +Se 5.43590230 6.71840910 13.92928285 -0.23708089 0.00000000 -0.01228755 +Se 1.41594481 4.29015730 12.49999987 0.02979471 -0.05990710 -0.24444482 +Se 1.41594481 0.18878210 12.49999987 0.02979471 0.05990710 -0.24444482 +Se 5.14212395 2.23946970 14.14197439 -0.28792457 0.00000000 -0.06330699 +Yb 0.00039767 8.95782953 14.99888405 -0.00008209 0.00008393 -0.00017388 +Yb 0.00039767 4.47898867 14.99888405 -0.00008209 -0.00008393 -0.00017388 +14 +Lattice="6.88723745 0.0 0.0 0.0 8.9578788 0.0 0.0 0.0 29.9977057" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-55.34167909 stress="-0.0006998726703677038 -0.0 0.00010587699121167954 -0.0 -0.001535808367226925 -0.0 0.00010587699121167954 -0.0 -0.0009775167479462948" free_energy=-55.34167909 dataset=MAD index=133 pbc="T T T" +Ca 4.16301843 2.23946970 16.88007047 -0.18997294 0.00000000 -0.00410975 +Ca 2.72511078 6.71840910 13.11722336 0.18997348 0.00000000 0.00435057 +In 4.31189344 6.71840910 16.43537968 -0.06339825 0.00000000 -0.25070739 +In 2.57621215 2.23946970 13.56209744 0.06341954 0.00000000 0.25053604 +Se 1.45216072 2.23946970 16.06812497 0.23720143 0.00000000 0.01277952 +Se 5.47198440 8.76905128 17.49770583 -0.02968795 -0.05969623 0.24430882 +Se 5.47198440 4.66776692 17.49770583 -0.02968795 0.05969623 0.24430882 +Se 1.74603467 6.71840910 15.85539024 0.28772963 0.00000000 0.06337451 +Se 5.43590230 6.71840910 13.92928285 -0.23708037 0.00000000 -0.01229040 +Se 1.41594481 4.29015730 12.49999987 0.02979430 -0.05990679 -0.24444775 +Se 1.41594481 0.18878210 12.49999987 0.02979430 0.05990679 -0.24444775 +Se 5.14212395 2.23946970 14.14197439 -0.28792140 0.00000000 -0.06330831 +Yb 0.00039767 8.95782953 14.99888405 -0.00008192 0.00008360 -0.00017347 +Yb 0.00039767 4.47898867 14.99888405 -0.00008192 -0.00008360 -0.00017347 +19 +Lattice="5.51402206 0.0 0.0 -1.691628 7.34694599 0.0 0.0 0.0 27.71165931" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-113.83548336 stress="-0.00065165469677037 8.483173966933472e-05 -0.0 8.483173966933472e-05 -0.002500642967814301 -0.0 -0.0 -0.0 0.00018253772786546457" free_energy=-113.83548336 dataset=MAD index=134 pbc="T T T" +C 2.75701103 0.00000000 14.63677885 0.00000000 -0.00000000 -0.04208961 +C 4.48584894 2.92754212 13.85582966 0.09868355 0.16679404 0.00000000 +C -0.66345488 4.41940387 13.85582966 -0.09868355 -0.16679404 0.00000000 +C 2.75701103 0.00000000 13.07488046 0.00000000 -0.00000000 0.04208961 +H 3.09641178 5.14102296 13.02791196 -0.01097017 -0.05713367 0.02950303 +H 3.09641178 5.14102296 14.68374735 -0.01097017 -0.05713367 -0.02950303 +H 3.88688993 2.68473371 12.96634054 -0.02063641 0.00234012 -0.00893027 +H 3.88688993 2.68473371 14.74531877 -0.02063641 0.00234012 0.00893027 +H 0.72598228 2.20592303 13.02791196 0.01097017 0.05713367 0.02950303 +H 0.72598228 2.20592303 14.68374735 0.01097017 0.05713367 -0.02950303 +H -0.06449587 4.66221228 12.96634054 0.02063641 -0.00234012 -0.00893027 +H -0.06449587 4.66221228 14.74531877 0.02063641 -0.00234012 0.00893027 +N 3.67604295 5.30526247 13.85582966 -0.03375830 -0.45279851 0.00000000 +N 0.14635111 2.04168352 13.85582966 0.03375830 0.45279851 0.00000000 +Ni 0.00000000 0.00000000 13.85582966 0.00000000 -0.00000000 0.00000000 +O 2.19267636 7.32904868 15.21165944 0.27895073 0.00345872 0.08286018 +O 1.62971770 0.01789731 15.21165944 -0.27895073 -0.00345872 0.08286018 +O 2.19267636 7.32904868 12.49999987 0.27895073 0.00345872 -0.08286018 +O 1.62971770 0.01789731 12.49999987 -0.27895073 -0.00345872 -0.08286018 +10 +Lattice="3.90189261 0.0 0.0 -0.000206 9.50895792 0.0 0.0 0.0 30.35310194" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-34.56660755 stress="0.0003672043783201858 2.1829678167776698e-07 4.12314092855848e-08 2.1829678167776698e-07 -0.003785424653726167 -3.0498510192715956e-07 4.12314092855848e-08 -3.0498510192715956e-07 0.002250589506292714" free_energy=-34.56660755 dataset=MAD index=135 pbc="T T T" +Cd 2.92644046 4.74887381 15.40560701 -0.00014255 0.12694954 -0.08133702 +Cd 2.92628869 9.50335838 14.94757992 -0.00008556 0.12680657 0.08094061 +Cl 0.97545864 5.46464940 17.01686531 0.00012921 -0.11043217 0.00769987 +Cl 0.97555286 0.71018537 13.33627852 0.00008035 -0.11047805 -0.00756965 +S 0.97520184 9.03849044 16.93958874 0.00019877 0.31487962 0.36180512 +S 0.97537605 4.28404257 13.41351715 0.00009705 0.31498351 -0.36181188 +S 2.92647673 2.31298393 16.23169521 -0.00011623 0.23960227 0.57618172 +S 2.92640217 7.06745700 14.12147381 -0.00019951 0.23967918 -0.57649796 +Sb 0.97551056 1.74389353 17.85310207 -0.00005413 -0.57090750 -0.92665099 +Sb 0.97541142 6.49841908 12.49999987 0.00009259 -0.57108297 0.92724017 +38 +Lattice="9.07061203 0.0 0.0 4.64370934 7.79178842 0.0 0.0 0.0 31.15206459" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-218.48616647 stress="-0.001530678739261254 0.0001943302229965981 0.00014536122108916495 0.0001943302229965981 -0.0017641667487250355 7.636639956642664e-05 0.00014536122108916495 7.636639956642664e-05 -0.0005565357454503184" free_energy=-218.48616647 dataset=MAD index=136 pbc="T T T" +B 11.38599908 6.45644263 15.77403980 0.06544627 -0.01587526 -0.01720192 +B 0.24923778 0.12892129 15.37607529 -0.02109734 -0.06223379 0.01745030 +B 1.91269415 2.71116065 17.22318213 -0.12202617 -0.02739948 -0.01432152 +B 8.31622476 6.34963801 13.92659621 0.08653831 0.09193243 0.01576082 +B 3.68009757 6.15966447 16.88987467 0.02272145 -0.01825416 -0.00405057 +B 4.44893103 6.59682993 14.26035008 0.00292231 -0.03316636 0.00268423 +B 4.88514052 7.37589127 16.98696382 -0.01388859 0.01396203 -0.00321308 +B 11.85785887 6.18431902 14.16313072 -0.00663005 0.01891600 0.00336564 +B 7.77947140 0.10538464 16.47309244 0.00052758 -0.02709970 -0.03181597 +B 12.19476646 7.76760022 14.67702203 0.02403770 -0.01361343 0.03395055 +B 5.19626931 6.13292235 15.88417450 -0.01735073 -0.01177748 -0.01875224 +B 3.69595748 5.28056997 15.26576085 0.01755548 0.00873231 0.01996399 +H 3.10266995 4.32674832 18.11527197 0.01337725 -0.02889984 0.01655627 +H 11.74072697 5.88541767 18.65206472 -0.04502821 0.03815296 0.04456444 +H 9.43245259 6.30482066 15.48241411 -0.04401681 -0.01350430 -0.03558587 +H 6.23300175 7.12071690 18.47924958 -0.01700185 -0.11614600 0.13484174 +H 6.93676521 5.68304132 16.71193999 0.10099420 0.08462166 0.02920956 +H 3.19211634 3.55520972 14.43735954 -0.12314945 -0.04306550 -0.02802862 +H 7.48522271 1.37711266 17.98970298 0.04287703 0.02880999 0.07492072 +H 6.60916093 0.87874403 13.16087223 -0.05238923 -0.02290268 -0.08725889 +H 1.37956084 1.72962041 15.66742747 0.03406274 0.03083253 0.03586233 +H 11.38711539 4.89656461 12.67070290 0.11111671 -0.05548110 -0.14053974 +H 6.31852601 6.15377552 13.03508829 0.01877384 -0.02556981 -0.01745798 +H 5.20321483 7.32478010 12.49999987 -0.01031329 0.05870126 -0.04652370 +O 10.06149297 6.31360045 16.28060166 -0.03585878 -0.04483162 0.05639401 +O 3.39506461 5.43661440 18.18373393 0.04825583 -0.03276052 -0.01058083 +O 5.21548906 6.47113085 12.96637182 0.00808798 -0.05449959 0.00902960 +O 11.10773179 5.75794160 13.01202517 -0.10202226 0.13597307 0.01664910 +O 2.74280978 3.11567727 18.07195409 -0.04026848 0.04639327 0.06550389 +O 7.54346259 5.84451047 13.07765665 -0.02098962 0.05487566 -0.06660580 +O 6.36136026 5.29894527 16.03107393 0.04870651 -0.02863722 -0.01544212 +O 3.81619017 3.85280328 15.11870690 -0.00266978 -0.05718349 0.01352882 +O 7.05262111 1.16612163 17.14760536 -0.03802094 0.02061619 -0.00394765 +O 7.01201328 1.14324587 14.00232719 0.00795553 0.04269856 0.01580674 +O 1.04990656 1.19362952 14.86935612 0.05636525 0.00648185 -0.05605552 +O 0.99184988 0.00978914 18.13797061 -0.05535768 0.15281130 -0.00868648 +Rb 4.53609523 1.29410752 15.87771699 -0.03158905 -0.08507348 0.09347204 +Rb 8.19058166 3.37044522 15.27219032 0.08934638 -0.01653626 -0.09344628 +16 +Lattice="10.38523695 0.0 0.0 8.20634138 6.36467637 0.0 -0.0 2e-08 30.47573749" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-51.45897758 stress="-0.00021218712443216799 2.948865274067542e-05 1.71688374695325e-05 2.948865274067542e-05 -0.00028822992047494494 -5.015113125285719e-05 1.71688374695325e-05 -5.015113125285719e-05 -4.6877965278570615e-05" free_energy=-51.45897758 dataset=MAD index=137 pbc="T T T" +As 13.14475392 2.55266078 16.80882901 0.00196788 0.01236689 0.00454923 +As 8.57732844 5.28100265 17.00133815 -0.00694814 0.02029591 -0.00070076 +As 11.95131062 6.03877446 13.66690817 0.00913416 -0.00856620 -0.00454923 +As 10.01424955 1.08367444 13.47439934 0.00694814 -0.02029591 0.00070076 +As 6.64026755 0.32590269 16.80882932 -0.00913416 0.00856620 0.00454923 +As 5.44682418 3.81201631 13.66690848 -0.00196788 -0.01236689 -0.00454923 +In 13.70140475 4.69056582 15.23786875 0.01087143 0.00372175 0.00000000 +In 16.99041719 5.81653225 15.23786844 0.01957498 0.00670134 0.00000000 +In 4.89017323 1.67411127 15.23786875 -0.01087143 -0.00372175 -0.00000000 +In 1.60116088 0.54814491 15.23786905 -0.01957498 -0.00670134 -0.00000000 +K 11.71782255 5.76122748 17.97573738 -0.00294755 -0.00718109 0.00674511 +K 9.63762880 2.18380633 17.13727884 -0.00280375 0.00818992 0.00444700 +K 12.79015507 2.62888242 12.50000163 -0.00673012 0.00386802 -0.00674511 +K 8.95394927 4.18087082 13.33845865 0.00280375 -0.00818992 -0.00444700 +K 5.80142311 3.73579473 17.97573586 0.00673012 -0.00386802 0.00674511 +K 6.87375544 0.60344961 12.50000011 0.00294755 0.00718109 -0.00674511 +32 +Lattice="7.17384186 0.0 0.0 3.01139587 8.81389948 0.0 0.0 0.0 35.03663894" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-167.36235451 stress="0.0007385192210638954 0.00010789092647831004 -5.535778568265076e-05 0.00010789092647831004 0.0005893187728132901 -3.082210123334737e-05 -5.535778568265076e-05 -3.082210123334737e-05 0.0007400552627012843" free_energy=-167.36235451 dataset=MAD index=138 pbc="T T T" +Na 3.92763555 6.95049068 17.50344081 -0.00116091 0.00377324 -0.00016489 +Na 6.25760218 1.86340880 17.53319813 0.00116091 -0.00377324 0.00016489 +P 7.63206162 5.55358976 22.53663899 -0.04292672 -0.01922752 -0.06054517 +P 7.92927541 7.36219973 19.47752172 -0.02096488 -0.01091787 0.06645160 +P 3.22866298 1.47019624 19.19612180 -0.04185510 -0.02661383 0.06085101 +P 7.04472135 4.02029851 19.56124562 0.03341624 0.01749669 0.03346941 +P 4.47119881 0.34326472 20.67214953 -0.05081141 -0.03610901 -0.00620518 +P 6.07216327 6.09776327 19.56684308 0.03246075 0.01275895 0.03674729 +P 2.02424892 4.65346252 19.45710202 -0.01988668 -0.01517798 0.06693482 +P 1.03202494 0.45460331 21.40259548 0.07452026 0.03532043 -0.04394582 +P 3.15466772 3.17740715 20.63832061 -0.05854903 -0.01577881 -0.01061168 +P 9.17024501 6.27997081 20.95168235 -0.06099028 -0.02560934 -0.04983013 +P 5.69733234 6.30006632 21.76498960 0.06756424 0.03339109 -0.02179965 +P 1.25606115 0.56786817 19.24071468 0.03974181 0.02293334 0.03739754 +P 6.98815505 3.58583699 21.76248483 0.06736513 0.03145597 -0.02374071 +P 1.65787137 2.45392429 22.18402465 -0.01614306 0.00660061 -0.04449333 +P 5.96201167 8.44623489 22.20289258 -0.00203307 -0.01449571 -0.05038243 +P 2.55317611 3.26030972 12.49999995 0.04292672 0.01922752 0.06054517 +P 2.25596232 1.45169975 15.55911722 0.02096488 0.01091787 -0.06645160 +P 6.95657475 7.34370324 15.84051714 0.04185510 0.02661383 -0.06085101 +P 3.14051638 4.79360097 15.47539332 -0.03341624 -0.01749669 -0.03346941 +P 5.71403892 8.47063476 14.36448941 0.05081141 0.03610901 0.00620518 +P 4.11307446 2.71613621 15.46979586 -0.03246075 -0.01275895 -0.03674729 +P 8.16098881 4.16043696 15.57953692 0.01988668 0.01517798 -0.06693482 +P 9.15321279 8.35929617 13.63404346 -0.07452026 -0.03532043 0.04394582 +P 7.03057001 5.63649233 14.39831833 0.05854903 0.01577881 0.01061168 +P 1.01499272 2.53392867 14.08495659 0.06099028 0.02560934 0.04983013 +P 4.48790539 2.51383316 13.27164934 -0.06756424 -0.03339109 0.02179965 +P 8.92917658 8.24603131 15.79592426 -0.03974181 -0.02293334 -0.03739754 +P 3.19708268 5.22806249 13.27415411 -0.06736513 -0.03145597 0.02374071 +P 8.52736636 6.35997519 12.85261429 0.01614306 -0.00660061 0.04449333 +P 4.22322599 0.36766459 12.83374636 0.00203307 0.01449571 0.05038243 +8 +Lattice="6.94093006 0.0 0.0 -3.46677619 6.01315 0.0 0.0 0.0 28.01299334" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-28.05500865 stress="0.0002494588766377286 1.3733473397591598e-05 9.712474765878199e-07 1.3733473397591598e-05 0.00026529446534288116 1.6810568604197676e-06 9.712474765878199e-07 1.6810568604197676e-06 0.0004647350986985517" free_energy=-28.05500865 dataset=MAD index=139 pbc="T T T" +I 0.99090769 6.01250719 15.51264439 -0.01235555 -0.00042526 -0.05725240 +I 4.71390029 3.86151330 15.51264439 0.00580279 -0.01091642 -0.05725240 +I -1.23974646 2.15163676 12.50034895 -0.00580279 0.01091642 0.05725240 +I 2.48324611 0.00064281 12.50034895 0.01235555 0.00042526 0.05725240 +I 2.23094462 3.86137320 12.49999991 -0.00616000 -0.01066188 0.05798908 +I 1.24320925 2.15177680 15.51299343 0.00616000 0.01066188 -0.05798908 +Ir 3.47223140 2.00407322 14.00649667 -0.00415579 0.00240104 0.00000000 +Ir 0.00192247 4.00907678 14.00649667 0.00415579 -0.00240104 0.00000000 +40 +Lattice="7.04833236 0.0 0.0 2.18525339 8.39272132 0.0 0.0 0.0 35.97476053" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-246.52385222 stress="0.009261125981598145 -8.973049421243933e-06 -0.0001831124709918124 -8.973049421243933e-06 0.010113506251207932 0.00012881821973968478 -0.0001831124709918124 0.00012881821973968478 0.008470273479102312" free_energy=-246.52385222 dataset=MAD index=140 pbc="T T T" +Dy 0.84685016 2.26688217 15.39719895 -0.02608881 0.15997684 -0.17251126 +Dy 4.52959469 4.03473053 16.09717713 0.18393151 -0.06032196 -0.31553888 +Dy 2.22018654 6.29256862 20.58457235 0.03642807 -0.17329734 0.18838762 +Dy 5.58666219 4.52534753 19.88391676 -0.18380019 0.06127363 0.32405487 +O 0.54806951 0.22220686 14.60141602 0.17948992 -1.11115994 -0.18780643 +O 2.34343102 4.11366743 16.94751075 -0.45757864 0.54922037 -0.02686603 +O 4.93281573 0.08130029 16.67921242 0.14689493 0.48944214 0.14774027 +O 5.30243247 5.78531430 17.91773709 -0.42110721 0.48999600 0.06594715 +O 3.90249329 1.60021374 12.79637234 -0.46220560 0.73959828 0.17534774 +O 6.80123372 4.23765276 16.08643039 0.58140394 0.69956609 0.49490456 +O 3.79994664 4.46447470 13.82878105 -0.41913345 -0.70667021 -0.38548381 +O 7.44266040 1.57151449 17.61210739 -0.84075997 -0.16167150 0.24588326 +O 1.26866853 3.01593162 13.29543040 1.21160770 0.19226944 -0.46200088 +O 5.67032737 2.30324473 14.97615790 -0.87950393 -0.86997987 -0.05744148 +O 3.06946325 1.90007165 15.58231859 0.81584422 -0.56233180 -0.46343977 +O 8.41956678 6.07090661 14.95258148 0.74714613 0.20355363 0.11014752 +O 4.25958103 6.36166270 15.56526439 -0.66103278 0.05416081 -0.63617867 +O 2.51869502 8.33608925 21.38298539 -0.17493030 1.10945603 0.18306963 +O 7.77283699 4.44650320 19.03412924 0.45774553 -0.54687277 0.02864437 +O 2.99794711 0.08680566 19.29502935 -0.15054894 -0.48587994 -0.16373330 +O 4.81292249 2.77362461 18.06358452 0.41963322 -0.48808843 -0.06665982 +O 6.20949333 6.98785480 23.17517529 0.45262316 -0.74763938 -0.18292921 +O 3.31489936 4.32227196 19.89525888 -0.58233404 -0.69539595 -0.49170798 +O 6.31446748 4.09772193 22.15436664 0.39254601 0.76849358 0.36996791 +O 2.67292383 6.98884279 18.36949662 0.83387909 0.15620766 -0.23606157 +O 1.79376874 5.54478453 22.69175905 -1.22666034 -0.13948905 0.41458717 +O 4.44671114 6.25876978 21.00551374 0.87563153 0.88718138 0.04455773 +O 7.04655400 6.66069645 20.39818064 -0.82464806 0.57605026 0.46631172 +O 5.85930560 2.19705733 20.41359474 0.65972282 -0.05228841 0.64507464 +O 1.69726326 2.48643165 21.02804077 -0.74848822 -0.20424486 -0.10948484 +Te 7.96507093 5.53173612 16.94119070 -0.06229393 -1.15823203 -0.84696290 +Te 4.46038642 0.81254140 14.75614418 -0.01841049 1.51531732 0.70381270 +Te 2.97527468 3.29854938 12.50000003 -0.25138935 -0.63505083 1.26780106 +Te 3.01557397 6.76636266 14.11594202 -0.35940815 0.62351303 1.53942523 +Te 4.42385027 7.53190793 17.65837777 -0.34920510 -0.74935424 0.95956613 +Te 2.15104988 3.02886153 19.03892000 0.05925929 1.15599380 0.85005964 +Te 5.65430417 7.75464110 21.21788894 0.00807731 -1.50648151 -0.69516723 +Te 7.12579801 5.28499682 23.47476050 0.32598985 0.46531102 -1.18037165 +Te 7.10128726 1.79214084 21.86542168 0.36234651 -0.60221810 -1.54520339 +Te 5.69136045 1.02682511 18.32135447 0.34932677 0.76008680 -0.99974181 +14 +Lattice="4.16667653 0.0 0.0 0.0 15.93631077 0.0 0.0 0.0 30.31339281" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-65.36928957 stress="6.484702663313261e-05 -0.0 -0.0 -0.0 -0.0005451232458777868 -1.7856801571423853e-05 -0.0 -1.7856801571423853e-05 -0.00027395385396451294" free_energy=-65.36928957 dataset=MAD index=141 pbc="T T T" +Br 1.04166913 12.47752336 16.74146452 0.00000000 -0.03858660 0.00833022 +Br 1.04166913 0.16522018 16.92705523 0.00000000 0.00050754 0.05710455 +Br 3.12500740 8.31438210 13.38633819 -0.00000000 -0.00050754 -0.05710455 +Br 1.04166913 5.20647703 13.91686469 -0.00000000 -0.00751577 -0.01588130 +Br 3.12500740 3.27310469 16.39653206 -0.00000000 0.00751577 0.01588130 +Br 1.04166913 15.16399030 13.47968100 -0.00000000 -0.04446222 -0.05845176 +Br 3.12500740 9.25190825 16.83370878 -0.00000000 0.04446222 0.05845176 +Br 1.04166913 6.18310292 17.81339277 -0.00000000 -0.01008213 0.04387904 +Br 3.12500740 2.29649999 12.50000004 0.00000000 0.01008213 -0.04387904 +Br 3.12500740 11.93840163 13.57193102 0.00000000 0.03858660 -0.00833022 +Ce 1.04166913 2.11742128 14.53778059 -0.00000000 0.02465712 -0.00416522 +Ce 3.12500740 6.36215438 15.77561283 0.00000000 -0.02465712 0.00416522 +Ce 1.04166913 10.05154005 14.79586427 0.00000000 -0.09567219 -0.04231981 +Ce 3.12500740 14.36439260 15.51752794 -0.00000000 0.09567219 0.04231981 +18 +Lattice="5.33974551 0.0 0.0 0.0 5.33974551 0.0 0.0 0.0 33.00924817" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-105.367018 stress="-0.0004670350199133302 -0.0 -0.0 -0.0 -0.0004670350199133302 0.0 -0.0 0.0 0.00028242988577255367" free_energy=-105.367018 dataset=MAD index=142 pbc="T T T" +Cd 0.00000000 0.00000000 16.50462408 0.00000000 -0.00000000 0.00000000 +Cd 2.66987276 2.66987276 16.50462408 0.00000000 -0.00000000 0.00000000 +Mo 2.66987276 0.00000000 13.52843732 0.00000000 -0.00000000 0.50271083 +Mo 0.00000000 2.66987276 19.48081085 0.00000000 -0.00000000 -0.50271083 +O 3.82773548 1.15786273 14.45013805 0.60768664 0.60768664 0.21970954 +O 4.18188278 3.82773548 18.55911012 -0.60768664 0.60768664 -0.21970954 +O 1.51201003 4.18188278 14.45013805 -0.60768664 -0.60768664 0.21970954 +O 1.15786273 1.51201003 18.55911012 0.60768664 -0.60768664 -0.21970954 +O 3.64873221 4.36088606 12.49999986 0.46607254 -0.46607254 -0.51026062 +O 4.36088606 1.69101330 20.50924831 -0.46607254 -0.46607254 0.51026062 +O 1.69101330 0.97885945 12.49999986 -0.46607254 0.46607254 -0.51026062 +O 0.97885945 3.64873221 20.50924831 0.46607254 0.46607254 0.51026062 +O 4.28674001 3.72287831 15.36395320 0.57367762 -0.57367762 -0.64745692 +O 3.72287831 1.05300550 17.64529497 -0.57367762 -0.57367762 0.64745692 +O 1.05300550 1.61686725 15.36395320 -0.57367762 0.57367762 -0.64745692 +O 1.61686725 4.28674001 17.64529497 0.57367762 0.57367762 0.64745692 +Te 0.00000000 2.66987276 14.08301679 0.00000000 -0.00000000 1.29823310 +Te 2.66987276 0.00000000 18.92623138 0.00000000 -0.00000000 -1.29823310 +12 +Lattice="7.74226482 0.0 0.0 1.55201288 8.04875871 0.0 0.0 0.0 29.82419261" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-46.92672235 stress="0.0017069204509016392 9.812152290769466e-05 -0.0 9.812152290769466e-05 0.0020657214735460457 -0.0 -0.0 -0.0 0.0004213839605666527" free_energy=-46.92672235 dataset=MAD index=143 pbc="T T T" +I 4.63009008 5.39889960 12.50000001 -0.01203060 0.12781889 0.04238081 +I 0.79305521 2.64985911 12.50000001 0.01203060 -0.12781889 0.04238081 +I 4.66418762 2.64985911 17.32419260 0.01203060 -0.12781889 -0.04238081 +I 8.50122249 5.39889960 17.32419260 -0.01203060 0.12781889 -0.04238081 +I 4.66090746 6.43503796 16.35073215 -0.01442804 0.03933513 0.09713040 +I 0.76223783 1.61372075 16.35073215 0.01442804 -0.03933513 0.09713040 +I 4.63337024 1.61372075 13.47346046 0.01442804 -0.03933513 -0.09713040 +I 8.53203987 6.43503796 13.47346046 -0.01442804 0.03933513 -0.09713040 +La 2.71157264 4.02437935 14.87992346 -0.00000000 0.00000000 0.00908132 +La 6.58270505 4.02437935 14.94426915 -0.00000000 0.00000000 -0.00908132 +Sm 5.80669862 0.00000000 15.97379312 -0.00000000 0.00000000 -0.41328595 +Sm 1.93556621 0.00000000 13.85039949 -0.00000000 0.00000000 0.41328595 +36 +Lattice="6.51903431 0.0 0.0 0.0 8.78977132 0.0 0.0 0.0 30.29357863" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-166.64836606 stress="4.659880754140636e-05 -0.0 -0.0 -0.0 0.00019889430157886374 0.0 -0.0 0.0 1.2520648310286468e-05" free_energy=-166.64836606 dataset=MAD index=144 pbc="T T T" +H 2.20215939 8.37047681 13.33814695 0.03287865 -0.01160987 0.01549466 +H 4.31687492 8.37047681 13.33814695 -0.03287865 -0.01160987 0.01549466 +H 0.81213517 6.59232849 13.65313897 0.02750291 -0.00000000 -0.01556953 +H 5.70689921 6.59232849 13.65313897 -0.02750291 0.00000000 -0.01556953 +H 1.34332192 0.57947402 12.49999997 -0.03772051 0.02104927 -0.08544520 +H 5.17571239 3.81541164 12.49999997 0.03772051 -0.02104927 -0.08544520 +H 1.34332192 3.81541164 12.49999997 -0.03772051 -0.02104927 -0.08544520 +H 5.17571239 0.57947402 12.49999997 0.03772051 0.02104927 -0.08544520 +H 4.31687492 4.81418017 13.33814695 -0.03287865 0.01160987 0.01549466 +H 2.20215939 4.81418017 13.33814695 0.03287865 0.01160987 0.01549466 +H 4.31687492 3.97559115 16.95543168 -0.03287865 -0.01160987 -0.01549466 +H 2.20215939 0.41929451 16.95543168 0.03287865 0.01160987 -0.01549466 +H 4.31687492 0.41929451 16.95543168 -0.03287865 0.01160987 -0.01549466 +H 2.20215939 3.97559115 16.95543168 0.03287865 -0.01160987 -0.01549466 +H 5.70689921 2.19744283 16.64043966 -0.02750291 0.00000000 0.01556953 +H 0.81213517 2.19744283 16.64043966 0.02750291 -0.00000000 0.01556953 +H 5.17571239 4.97435968 17.79357866 0.03772051 0.02104927 0.08544520 +H 1.34332192 8.21029730 17.79357866 -0.03772051 -0.02104927 0.08544520 +H 5.17571239 8.21029730 17.79357866 0.03772051 -0.02104927 0.08544520 +H 1.34332192 4.97435968 17.79357866 -0.03772051 0.02104927 0.08544520 +Na 3.25951716 2.19744283 14.20712764 0.00000000 -0.00000000 0.02719362 +Na 0.00000000 4.39488566 15.14678931 -0.00000000 0.00000000 0.00000000 +Na 0.00000000 0.00000000 15.14678931 0.00000000 0.00000000 0.00000000 +Na 3.25951716 6.59232849 16.08645099 -0.00000000 0.00000000 -0.02719362 +O 0.00000000 6.59232849 14.21998060 0.00000000 0.00000000 0.02842918 +O 1.70231543 0.47176988 13.39423763 0.01265514 -0.01586476 0.07037833 +O 4.81671888 3.92311578 13.39423763 -0.01265514 0.01586476 0.07037833 +O 1.70231543 3.92311578 13.39423763 0.01265514 0.01586476 0.07037833 +O 4.81671888 0.47176988 13.39423763 -0.01265514 -0.01586476 0.07037833 +O 0.00000000 2.19744283 16.07359803 0.00000000 -0.00000000 -0.02842918 +O 4.81671888 4.86665554 16.89934100 -0.01265514 -0.01586476 -0.07037833 +O 1.70231543 8.31800144 16.89934100 0.01265514 0.01586476 -0.07037833 +O 4.81671888 8.31800144 16.89934100 -0.01265514 0.01586476 -0.07037833 +O 1.70231543 4.86665554 16.89934100 0.01265514 -0.01586476 -0.07037833 +S 3.25951716 6.59232849 13.30553985 -0.00000000 0.00000000 0.00776797 +S 3.25951716 2.19744283 16.98803878 0.00000000 0.00000000 -0.00776797 7 -Lattice="6.11005471 -0.14917363 0.0 0.08117367 3.35076451 0.0 0.0 0.0 30.303804756040165" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-39.79215071 dataset=Alexandria pbc="T T T" -Mo 1.90768657 2.27942962 15.55859520 10.59200000 -0.00000000 -0.01311312 -0.00136678 0.00581720 -Mo 6.01969581 0.50343005 14.22473309 10.66000000 0.00000000 0.00307212 -0.00240978 0.00362864 -As 5.14288242 2.20117201 12.50000000 2.71000000 -0.00000000 0.00329170 0.00005887 -0.00259313 -As 1.53741263 2.28960845 12.96664702 2.74000000 -0.00000000 -0.00049118 -0.00042553 -0.00480037 -As 3.56008057 0.56317225 14.83258211 2.75200000 0.00000000 0.00500476 -0.00084124 -0.00564488 -Br 3.18462185 2.24523366 17.80380476 4.84000000 -0.00000000 0.00420310 0.00282950 0.00255723 -Br 0.17361353 0.64435144 16.76915088 4.85700000 0.00000000 -0.00196737 0.00215496 0.00103530 +Lattice="9.08997496 0.0 0.0 0.26146348 9.08621421 0.0 0.0 0.0 25.02154853" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-14.15462283 stress="-0.0004324925423353176 4.94920466136913e-06 -0.0 4.94920466136913e-06 -0.000432777411053332 -0.0 -0.0 -0.0 9.301430195978555e-05" free_energy=-14.15462283 dataset=MAD index=145 pbc="T T T" +Ag 6.88284709 2.27155355 12.51077376 0.00000000 -0.00000000 0.00000000 +F 6.90993546 4.25877920 12.52154854 -0.01985021 0.06865229 0.00064957 +F 8.87002249 2.24147382 12.49999999 0.06805291 -0.02181671 -0.00064957 +F 4.89567169 2.30163328 12.49999999 -0.06805291 0.02181671 -0.00064957 +F 6.85575872 0.28432790 12.52154854 0.01985021 -0.06865229 0.00064957 +Xe 2.33785961 2.27155355 12.51095142 0.00000000 0.00000000 0.00451593 +Xe 7.01357883 6.81466066 12.51059586 0.00000000 0.00000000 -0.00451593 +38 +Lattice="13.09867161 0.0 0.0 0.0 12.72118307 0.0 0.0 0.0 31.40823104" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-134.15859523 stress="-0.0001867255058625307 -0.0 -0.0 -0.0 -0.0001916412560349851 -0.0 -0.0 -0.0 -0.00013713873186483588" free_energy=-134.15859523 dataset=MAD index=146 pbc="T T T" +Ag 7.71712416 3.28315455 16.04867135 0.01043939 -0.00473342 0.03993491 +Ag 11.93088325 9.64374608 15.35955969 -0.01043939 -0.00473342 -0.03993491 +Ag 11.93088325 3.28315455 16.04867135 -0.01043939 -0.00473342 0.03993491 +Ag 7.71712416 9.64374608 15.35955969 0.01043939 -0.00473342 -0.03993491 +As 9.82400371 6.77884635 16.18789902 0.00000000 0.05704491 -0.01419928 +As 9.82400371 0.20116121 17.88495044 0.00000000 -0.00885611 -0.02621362 +As 9.82400371 6.56175275 13.52328060 0.00000000 -0.00885611 0.02621362 +As 3.27466790 3.26518270 16.35950165 0.00000000 -0.01335818 0.00033951 +As 3.27466790 9.62577423 15.04872939 0.00000000 -0.01335818 -0.00033951 +As 9.82400371 0.41825482 15.22033202 0.00000000 0.05704491 0.01419928 +K 5.65445906 3.98666752 18.78440303 0.02495084 -0.00614116 0.02199547 +K 9.82400371 4.00582117 18.90823092 0.00000000 -0.00147346 0.01095089 +K 5.49493020 12.60235488 16.61736951 0.00852933 0.00860129 0.01457583 +K 5.49493020 6.24176335 14.79086153 0.00852933 0.00860129 -0.01457583 +K 5.65445906 10.34725905 12.62382801 0.02495084 -0.00614116 -0.02199547 +K 9.82400371 10.36641270 12.50000012 0.00000000 -0.00147346 -0.01095089 +K 0.89487675 3.98666752 18.78440303 -0.02495084 -0.00614116 0.02199547 +K 1.05440560 6.24176335 14.79086153 -0.00852933 0.00860129 -0.01457583 +K 1.05440560 12.60235488 16.61736951 -0.00852933 0.00860129 0.01457583 +K 0.89487675 10.34725905 12.62382801 -0.02495084 -0.00614116 -0.02199547 +Se 3.27466790 1.83033947 18.27640504 0.00000000 0.00842951 -0.03241135 +Se 3.27466790 8.19093100 13.13182600 0.00000000 0.00842951 0.03241135 +Se 9.82400371 2.71230278 14.56237732 0.00000000 -0.08070296 -0.08309492 +Se 9.82400371 9.07289431 16.84585372 0.00000000 -0.08070296 0.08309492 +Se 3.27466790 5.47878291 17.19714441 0.00000000 -0.01155204 -0.01358680 +Se 3.27466790 11.83937445 14.21108663 0.00000000 -0.01155204 0.01358680 +Se 5.20305054 2.87061765 15.03594466 -0.05009668 -0.00873215 -0.01611554 +Se 1.34628527 9.23120918 16.37228638 0.05009668 -0.00873215 0.01611554 +Se 1.34628527 2.87061765 15.03594466 0.05009668 -0.00873215 -0.01611554 +Se 5.20305054 9.23120918 16.37228638 -0.05009668 -0.00873215 0.01611554 +Se 7.84670932 5.80554469 17.09799774 0.00292787 0.02500738 0.03971459 +Se 11.80129809 12.16613623 14.31023330 -0.00292787 0.02500738 -0.03971459 +Se 11.80129809 5.80554469 17.09799774 -0.00292787 0.02500738 0.03971459 +Se 7.84670932 12.16613623 14.31023330 0.00292787 0.02500738 -0.03971459 +Se 7.89602215 1.51724914 18.26869526 -0.01396451 0.01123224 0.02475102 +Se 11.75198526 7.87784068 13.13953578 0.01396451 0.01123224 -0.02475102 +Se 11.75198526 1.51724914 18.26869526 0.01396451 0.01123224 0.02475102 +Se 7.89602215 7.87784068 13.13953578 -0.01396451 0.01123224 -0.02475102 +26 +Lattice="6.52373015 0.0 0.0 -0.57554412 8.38200521 0.0 0.0 0.0 33.83117871" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-146.56810208 stress="0.0004892655028311346 -6.525435376019688e-07 -3.425000670188284e-05 -6.525435376019688e-07 0.00043533166128197195 0.00023081714912014277 -3.425000670188284e-05 0.00023081714912014277 0.0006990471246801506" free_energy=-146.56810208 dataset=MAD index=147 pbc="T T T" +O 0.78614242 4.95573368 17.44443090 -0.00693615 -0.03262130 -0.01231640 +O 3.81418130 2.11639454 19.89735611 0.03642924 0.28375090 0.07939833 +O 2.29630977 7.75510783 19.02274470 -0.08232434 -0.00535156 0.02953337 +O 5.65368042 3.69731407 19.83209746 -0.23090629 -0.00717697 0.04938659 +O 3.68724282 4.11618734 21.33117864 0.12225203 -0.10076886 -0.23303249 +O 5.66125017 6.77041911 18.91004695 -0.00752536 -0.11449671 -0.00530580 +O 3.48859955 4.35844623 18.89999402 0.08545839 -0.09437826 0.11791852 +O 1.79280760 1.60264543 17.39574885 0.01998453 0.03436876 0.02766577 +O 5.16204361 3.42627153 16.38674781 0.00693615 0.03262130 0.01231640 +O 2.13400473 6.26561067 13.93382260 -0.03642924 -0.28375090 -0.07939833 +O 3.65187619 0.62689738 14.80843401 0.08232434 0.00535156 -0.02953337 +O 0.29450561 4.68469114 13.99908125 0.23090629 0.00717697 -0.04938659 +O 2.26094321 4.26581787 12.50000007 -0.12225203 0.10076886 0.23303249 +O 0.28693586 1.61158610 14.92113176 0.00752536 0.11449671 0.00530580 +O 2.45958648 4.02355898 14.93118469 -0.08545839 0.09437826 -0.11791852 +O 4.15537843 6.77935978 16.43542986 -0.01998453 -0.03436876 -0.02766577 +Pb 5.10156120 5.22035048 17.54088359 0.03143549 0.02202494 -0.02785293 +Pb 4.81590558 0.06098571 18.11802963 0.06564095 0.12113163 -0.06964987 +Pb 1.67637223 1.16336256 19.59929226 0.03019274 -0.05888464 -0.05758222 +Pb 1.27391876 5.79986933 19.60688263 -0.00817658 0.03520933 0.03968234 +Pb 0.84662483 3.16165473 16.29029512 -0.03143549 -0.02202494 0.02785293 +Pb 1.13228045 8.32101950 15.71314908 -0.06564095 -0.12113163 0.06964987 +Pb 4.27181380 7.21864265 14.23188645 -0.03019274 0.05888464 0.05758222 +Pb 4.67426727 2.58213588 14.22429608 0.00817658 -0.03520933 -0.03968234 +S 4.19268097 3.58170090 20.07923050 -0.02902313 -0.08278665 0.04155638 +S 1.75550506 4.80030431 13.75194821 0.02902313 0.08278665 -0.04155638 +22 +Lattice="5.37856887 0.0 0.0 0.0 13.59062727 0.0 0.0 0.0 31.13233389" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-116.86422994 stress="0.000413222625648739 -0.0 -0.0 -0.0 0.000934600593068397 -6.960214532672327e-05 -0.0 -6.960214532672327e-05 0.000592528837130314" free_energy=-116.86422994 dataset=MAD index=148 pbc="T T T" +Cl 4.00461329 1.41629585 12.50000004 -0.00132852 -0.00134143 0.03052545 +Cl 4.06324001 8.21160948 12.50000004 0.00132852 -0.00134143 0.03052545 +Cl 1.31599811 3.91140998 18.63233385 -0.00167890 0.00165367 -0.03034295 +Cl 1.37328632 10.70672362 18.63233385 0.00167890 0.00165367 -0.03034295 +O 2.71619750 7.22619197 15.07990947 -0.01862788 -0.06302181 0.03392108 +O 5.35165575 0.43087833 15.07990947 0.01862788 -0.06302181 0.03392108 +O 4.46804800 3.32663098 15.11210154 -0.05816722 0.07687371 -0.03219286 +O 3.59980531 10.12194461 15.11210154 0.05816722 0.07687371 -0.03219286 +O 0.02847490 11.69100088 16.05032050 -0.01872252 0.06369752 -0.03429378 +O 2.66080954 4.89568724 16.05032050 0.01872252 0.06369752 -0.03429378 +O 2.69101155 12.85698741 15.56970482 0.00061312 -0.00008418 0.00087378 +O 5.37684176 6.06167377 15.56970482 -0.00061312 -0.00008418 0.00087378 +O 1.77823442 2.00077436 16.02007918 -0.05907644 -0.07742135 0.03137120 +O 0.91105002 8.79608800 16.02007918 0.05907644 -0.07742135 0.03137120 +Sb 3.92418400 5.34165267 14.49504187 -0.03810547 -0.04883640 0.14238252 +Sb 4.14366930 12.13696630 14.49504187 0.03810547 -0.04883640 0.14238252 +Sb 0.38889898 2.17792167 14.11914696 0.03386674 0.00892693 0.01078550 +Sb 2.30038545 8.97323530 14.11914696 -0.03386674 0.00892693 0.01078550 +Sb 1.23363851 13.57677951 16.63790003 -0.03811173 0.04885446 -0.14280266 +Sb 1.45564587 6.78146587 16.63790003 0.03811173 0.04885446 -0.14280266 +Sb 3.07787937 3.14963888 17.01247120 0.03384852 -0.00930111 -0.01022727 +Sb 4.98997394 9.94495251 17.01247120 -0.03384852 -0.00930111 -0.01022727 +40 +Lattice="12.17733106 0.0 0.0 0.0 14.90812639 0.0 0.0 0.0 29.29005847" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-170.5892743 stress="0.0001593379448219196 -0.0 -3.638175669477351e-08 -0.0 0.0001459460442527511 -0.0 -3.638175669477351e-08 -0.0 0.0002472441894715732" free_energy=-170.5892743 dataset=MAD index=149 pbc="T T T" +Cu 0.00000000 1.41625755 14.64502924 0.00000000 -0.02271000 -0.00000000 +Cu 6.08866553 8.87039961 14.64502924 0.00000000 -0.02271184 0.00000000 +Cu 0.00000000 13.49186884 14.64502924 -0.00000000 0.02271000 0.00000000 +Cu 6.08866553 6.03772678 14.64502924 0.00000000 0.02271184 0.00000000 +I 6.67967208 7.45406319 12.50001105 0.00848413 0.00000000 -0.00750347 +I 5.49765898 7.45406319 16.79004742 -0.00848413 0.00000000 0.00750347 +I 0.59119554 0.00000000 16.79005855 0.00841141 0.00000000 0.00745277 +I 11.58613552 0.00000000 12.49999992 -0.00841141 0.00000000 -0.00745277 +P 10.42170929 2.67415829 15.30882954 -0.03240142 0.00451105 0.03250667 +P 1.75562177 2.67415829 13.98122893 0.03240142 0.00451105 -0.03250667 +P 4.33303816 10.12829975 13.98127023 -0.03239307 0.00447652 -0.03252295 +P 7.84429290 10.12829975 15.30878824 0.03239307 0.00447652 0.03252295 +P 1.75562177 12.23396810 13.98122893 0.03240142 -0.00451105 -0.03250667 +P 10.42170929 12.23396810 15.30882954 -0.03240142 -0.00451105 0.03250667 +P 7.84429290 4.77982664 15.30878824 0.03239307 -0.00447652 0.03252295 +P 4.33303816 4.77982664 13.98127023 -0.03239307 -0.00447652 -0.03252295 +P 9.25108078 5.81203892 16.70609479 -0.01444005 -0.01884100 -0.03698449 +P 2.92625028 5.81203892 12.58396368 0.01444005 -0.01884100 0.03698449 +P 2.92625028 9.09608747 12.58396368 0.01444005 0.01884100 0.03698449 +P 9.25108078 9.09608747 16.70609479 -0.01444005 0.01884100 -0.03698449 +P 9.01495295 13.26607856 16.70624182 0.01447430 -0.01880486 -0.03698979 +P 9.01495295 1.64204783 16.70624182 0.01447430 0.01880486 -0.03698979 +P 3.16237811 13.26607856 12.58381665 -0.01447430 -0.01880486 0.03698979 +P 3.16237811 1.64204783 12.58381665 -0.01447430 0.01880486 0.03698979 +Se 11.02787661 4.34442616 16.75150317 -0.01193988 -0.00072684 -0.00800587 +Se 1.14945445 4.34442616 12.53855530 0.01193988 -0.00072684 0.00800587 +Se 4.93913084 11.79842152 12.53837195 -0.01199229 -0.00069808 0.00805927 +Se 7.23820022 11.79842152 16.75168652 0.01199229 -0.00069808 -0.00805927 +Se 1.14945445 10.56370023 12.53855530 0.01193988 0.00072684 0.00800587 +Se 11.02787661 10.56370023 16.75150317 -0.01193988 0.00072684 -0.00800587 +Se 7.23820022 3.10970487 16.75168652 0.01199229 0.00069808 -0.00805927 +Se 4.93913084 3.10970487 12.53837195 -0.01199229 0.00069808 0.00805927 +Se 10.06755780 7.45406319 15.31373826 -0.00602339 0.00000000 0.01666482 +Se 2.10977326 7.45406319 13.97632021 0.00602339 0.00000000 -0.01666482 +Se 9.13295056 3.72691203 13.76522120 0.00002621 0.00000083 0.01480058 +Se 3.04438050 3.72691203 15.52483727 -0.00002621 0.00000083 -0.01480058 +Se 3.04438050 11.18121436 15.52483727 -0.00002621 -0.00000083 -0.01480058 +Se 9.13295056 11.18121436 13.76522120 0.00002621 -0.00000083 0.01480058 +Se 8.19846217 0.00000000 15.31391839 0.00594974 0.00000000 0.01668067 +Se 3.97886889 0.00000000 13.97614008 -0.00594974 0.00000000 -0.01668067 +24 +Lattice="10.83286662 0.0 0.0 -3.94227609 10.91037919 0.0 0.0 0.0 28.70541466" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-104.95664411 stress="-0.0020118025741697305 0.00015045642089049762 -1.2400006180392268e-07 0.00015045642089049762 -0.002842034598985955 -4.60273848979135e-07 -1.2400006180392268e-07 -4.60273848979135e-07 -0.0021659107148045086" free_energy=-104.95664411 dataset=MAD index=150 pbc="T T T" +Cl 6.15355525 5.45527175 16.20338330 -0.00006515 0.00004721 0.45790128 +Cl 5.45307494 4.00342268 13.38975922 -0.31031177 -0.03970495 -0.16634084 +Cl 6.85399118 6.90702568 13.38969578 0.31005398 0.03968912 -0.16621207 +Cl 2.94763697 5.41996565 15.39226014 -0.25894668 -0.16018974 0.13648698 +Cl 3.61722748 6.89090407 12.50000791 -0.18425985 0.06976098 -0.35185174 +Cl 8.68982184 4.01953142 12.49999987 0.18428418 -0.06977536 -0.35194520 +Cl -1.47342860 5.49052831 15.39220503 0.25916352 0.16036840 0.13660345 +Cl -1.23411325 10.91036053 12.50198112 0.00006515 -0.00004721 -0.45790128 +Cl 3.40870373 1.45183903 15.31565515 0.31031177 0.03970495 0.16634084 +Cl -1.93460611 9.45859297 15.31571199 -0.31005398 -0.03968912 0.16621207 +Cl 5.91414265 0.03529584 13.31310112 0.25894668 0.16018974 -0.13648698 +Cl 6.39282175 10.87511204 13.31315796 -0.25916352 -0.16036840 -0.13660345 +Cl 1.30223408 9.47470738 16.20541479 0.18425985 -0.06976098 0.35185174 +Cl 0.17189988 1.43573858 16.20539929 -0.18428418 0.06977536 0.35194520 +K 0.73712177 5.45517748 13.17182283 -0.00001556 -0.00002674 -0.00639995 +K 8.12460971 0.00005924 15.53356743 0.00001556 0.00002674 0.00639995 +Mo 4.76996662 6.59806131 14.49799204 -0.01080412 -1.17842548 -0.52095965 +Mo 7.53709245 4.31243026 14.49800868 0.01095621 1.17748425 -0.52055568 +Mo 0.14947657 9.76753410 14.20736981 0.01080412 1.17842548 0.52095965 +Mo 1.32462211 1.14284520 14.20738617 -0.01095621 -1.17748425 0.52055568 +O 0.30081353 8.28150107 13.44543309 0.10999885 -1.37967898 -0.68034917 +O 1.17327606 2.62888031 13.44538945 -0.10989660 1.37894873 -0.68000977 +O 4.61862086 8.08410252 15.25994799 -0.10999885 1.37967898 0.68034917 +O 7.68845825 2.82640105 15.25998961 0.10989660 -1.37894873 0.68000977 +80 +Lattice="8.5839851 0.0 0.0 0.0 17.36947485 0.0 0.0 0.0 32.77057188" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-513.88609271 stress="-0.0035658166745357617 -0.0 0.00014270969069928897 -0.0 -0.003450803137571286 -0.0 0.00014270969069928897 -0.0 -0.003910106637851148" free_energy=-513.88609271 dataset=MAD index=151 pbc="T T T" +Bi 6.08517845 6.47057873 16.07579247 0.09838933 0.09123980 0.19168592 +Bi 6.51229249 15.15532797 16.69475189 -0.09830931 0.09131300 -0.19116729 +Bi 2.22029994 10.89888431 16.69475189 -0.09830931 -0.09131300 -0.19116729 +Bi 1.79318590 2.21415870 16.07579247 0.09838933 -0.09123980 0.19168592 +Cr 4.92085041 1.09220838 18.24397150 -0.01011594 0.06753082 -0.01147533 +Cr 7.67650594 9.77696717 14.52656925 0.01228886 0.06601134 0.01040902 +Cr 3.38451339 16.27724510 14.52656925 0.01228886 -0.06601134 0.01040902 +Cr 0.62885786 7.59252904 18.24397150 -0.01011594 -0.06753082 -0.01147533 +Cr 5.27902397 9.55168578 18.68906009 0.07745736 0.14781444 -0.41476052 +Cr 7.31839066 0.86694592 14.08145903 -0.07758402 0.14770408 0.41809014 +Cr 3.02639811 7.81779150 14.08145903 -0.07758402 -0.14770408 0.41809014 +Cr 0.98703142 16.50252649 18.68906009 0.07745736 -0.14781444 -0.41476052 +Cr 7.20291812 3.53569574 18.43146603 -0.24306011 0.18991903 0.08153986 +Cr 5.39441341 12.22041197 14.33912945 0.24290181 0.19018893 -0.08020203 +Cr 1.10242086 13.83380031 14.33912945 0.24290181 -0.19018893 -0.08020203 +Cr 2.91092557 5.14904169 18.43146603 -0.24306011 -0.18991903 0.08153986 +Cr 7.68676432 11.92714020 18.45762907 0.15262611 -0.08946709 -0.38922378 +Cr 4.91076585 3.24245575 14.31294412 -0.15288252 -0.09037798 0.39176657 +Cr 0.61877330 5.44228168 14.31294412 -0.15288252 0.09037798 0.39176657 +Cr 3.39477177 14.12707208 18.45762907 0.15262611 0.08946709 -0.38922378 +O 5.90946505 1.81160739 14.51037272 -0.02295147 -0.14603332 0.08147692 +O 6.68789662 10.49639241 18.26013198 0.02313294 -0.14589881 -0.08155464 +O 2.39590407 15.55781986 18.26013198 0.02313294 0.14589881 -0.08155464 +O 1.61747250 6.87313003 14.51037272 -0.02295147 0.14603332 0.08147692 +O 4.38067447 7.01471053 14.56663291 0.17820763 -0.09072238 0.03580139 +O 8.21670848 15.69943093 18.20404088 -0.17814703 -0.09104326 -0.03643348 +O 3.92471593 10.35478134 18.20404088 -0.17814703 0.09104326 -0.03643348 +O 0.08868192 1.67002689 14.56663291 0.17820763 0.09072238 0.03580139 +O 3.06935092 8.04726780 12.50000006 0.03094764 0.10496986 -0.68426464 +O 0.94414694 16.73206289 20.27057182 -0.03109876 0.10468431 0.68153507 +O 5.23613949 9.32214939 20.27057182 -0.03109876 -0.10468431 0.68153507 +O 7.36134347 0.63746963 12.50000006 0.03094764 -0.10496986 -0.68426464 +O 8.25119705 7.19946390 16.97966874 -0.24819724 -0.11899522 -0.29975777 +O 4.34620110 15.88420480 15.79084612 0.24757983 -0.11907981 0.29960971 +O 0.05420855 10.17000747 15.79084612 0.24757983 0.11907981 0.29960971 +O 3.95920450 1.48527352 16.97966874 -0.24819724 0.11899522 -0.29975777 +O 6.65866471 5.07223387 18.07017375 -0.09272870 0.26744730 -0.15139722 +O 5.93866923 13.75694542 14.70046990 0.09309753 0.26722577 0.15133756 +O 1.64667668 12.29726686 14.70046990 0.09309753 -0.26722577 0.15133756 +O 2.36667216 3.61250355 18.07017375 -0.09272870 -0.26744730 -0.15139722 +O 5.12823949 3.86868802 12.88383292 0.14995619 0.31418741 -0.68393070 +O 7.46932408 12.55344368 19.88675568 -0.14940445 0.31316509 0.68225514 +O 3.17733153 13.50076876 19.88675568 -0.14940445 -0.31316509 0.68225514 +O 0.83624694 4.81604940 12.88383292 0.14995619 -0.31418741 -0.68393070 +O 6.64969445 8.58527981 14.96751630 -0.34696146 -0.40016179 0.15053515 +O 5.94772799 17.27006014 17.80301855 0.34713534 -0.40066884 -0.15070420 +O 1.65573544 8.78415214 17.80301855 0.34713534 0.40066884 -0.15070420 +O 2.35770190 0.09945761 14.96751630 -0.34696146 0.40016179 0.15053515 +O 3.76991252 5.77505129 17.21943889 0.36165825 0.23026701 -0.42539179 +O 0.24344302 14.45985836 15.55117362 -0.36094204 0.22978282 0.42495001 +O 4.53543557 11.59435391 15.55117362 -0.36094204 -0.22978282 0.42495001 +O 8.06190507 2.90968614 17.21943889 0.36165825 -0.23026701 -0.42539179 +O 8.09291403 3.59215886 19.77853643 0.22927163 0.02542763 0.34959977 +O 4.50439674 12.27691435 12.99208296 -0.22945577 0.02536428 -0.35002215 +O 0.21240419 13.77729792 12.99208296 -0.22945577 -0.02536428 -0.35002215 +O 3.80092148 5.09257856 19.77853643 0.22927163 -0.02542763 0.34959977 +O 4.01598241 0.64813987 19.50163919 -0.24732700 -0.16640556 0.31047527 +O 8.30797496 8.03659756 19.50163919 -0.24732700 0.16640556 0.31047527 +O 4.28937546 16.72129173 13.26883732 0.24576213 0.16582158 -0.30916772 +O 1.07809342 4.37277241 15.48373146 0.05303658 -0.11888574 0.13426474 +O 2.93556341 13.05749525 17.28691022 -0.05366631 -0.11954217 -0.13524902 +O 7.22755596 12.99671703 17.28691022 -0.05366631 0.11954217 -0.13524902 +O 5.37008597 4.31196501 15.48373146 0.05303658 0.11888574 0.13426474 +O 7.59457549 5.85494097 14.47264364 -0.23909024 0.02804620 0.00858183 +O 5.00294815 14.53978730 18.29796986 0.23928531 0.02809970 -0.00875050 +O 0.71095560 11.51442497 18.29796986 0.23928531 -0.02809970 -0.00875050 +O 3.30258294 2.82979646 14.47264364 -0.23909024 -0.02804620 0.00858183 +O 6.78054099 11.19981932 14.00559614 0.07684189 0.10523314 -0.16513699 +O 5.81676033 2.51510395 18.76499836 -0.07691156 0.10499774 0.16502011 +O 1.52476778 6.16963347 18.76499836 -0.07691156 -0.10499774 0.16502011 +O 2.48854844 14.85439296 14.00559614 0.07684189 -0.10523314 -0.16513699 +O 5.43743677 8.06793938 17.97335867 -0.02408362 -0.22451793 -0.11631431 +O 7.15993957 16.75261289 14.79708442 0.02363403 -0.22390940 0.11589262 +O 2.86794702 9.30159939 14.79708442 0.02363403 0.22390940 0.11589262 +O 1.14544422 0.61679804 17.97335867 -0.02408362 0.22451793 -0.11631431 +O 8.58136801 9.33292054 13.26883732 0.24576213 -0.16582158 -0.30916772 +Tl 6.53595682 15.34157928 12.50403674 -0.02873186 -0.11260657 -0.20430841 +Tl 6.06138416 6.65681337 20.26653613 0.02843902 -0.11258500 0.20438570 +Tl 2.24396427 10.71263299 12.50403674 -0.02873186 0.11260657 -0.20430841 +Tl 1.76939161 2.02792405 20.26653613 0.02843902 0.11258500 0.20438570 +5 +Lattice="4.30272908 0.0 0.0 -2.15136454 3.72627269 0.0 0.0 0.0 32.35188445" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-19.03198193 stress="-0.001046957050941384 0.0 0.0 0.0 -0.001046957050941384 -0.0 0.0 -0.0 0.00022894355418620775" free_energy=-19.03198193 dataset=MAD index=152 pbc="T T T" +Bi 0.00000000 0.00000000 14.28335763 0.00000000 0.00000000 0.05534149 +Bi 2.15136456 1.24209088 18.06852682 0.00000000 0.00000000 -0.05534149 +Se -0.00000002 2.48418181 16.17594223 -0.00000000 -0.00000000 0.00000000 +Te 0.00000000 0.00000000 19.85188433 0.00000000 0.00000000 0.01309156 +Te 2.15136456 1.24209088 12.50000012 0.00000000 0.00000000 -0.01309156 +8 +Lattice="6.92899628 0.0 0.0 -3.45491419 6.00618436 0.0 0.0 0.0 27.96866442" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-38.49950439 stress="0.0011745703723103536 1.5996394946271834e-05 4.840352742213726e-06 1.5996394946271834e-05 0.0011929633132741816 8.368272152982349e-06 4.840352742213726e-06 8.368272152982349e-06 0.0008895744336154029" free_energy=-38.49950439 dataset=MAD index=153 pbc="T T T" +Cl -1.58508667 4.82346329 15.46547772 0.04828011 -0.08668920 -0.10820847 +Cl 4.97145624 1.03107212 15.46547828 -0.09921775 -0.00137459 -0.10820847 +Cl 1.88062172 3.25131397 15.46866447 0.04892250 0.08457991 -0.10888631 +Cl 3.15160605 1.03333087 12.50320208 0.09921775 0.00137459 0.10820847 +Cl -0.67572901 3.24710609 12.50320600 -0.04828011 0.08668920 0.10820847 +Cl 2.78753735 4.81926383 12.49999995 -0.04892250 -0.08457991 0.10888631 +Er 4.06594694 3.03356576 13.98433557 -0.00077865 0.00045038 0.00000000 +Er 0.60222270 5.03701774 13.98433641 0.00077865 -0.00045038 0.00000000 +4 +Lattice="3.22380986 0.0 0.0 0.0 4.21058054 0.0 0.0 0.0 29.2174164" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-13.20732693 stress="0.0027238050308217307 -0.0 -0.0 -0.0 -0.001632207040129093 -0.0 -0.0 -0.0 0.00020358918970938964" free_energy=-13.20732693 dataset=MAD index=154 pbc="T T T" +Ag 0.00000000 2.10529027 14.26136162 0.00000000 0.00000000 -0.01263475 +Cu 1.61190493 0.00000000 15.08606264 -0.00000000 0.00000000 0.05584915 +Te 1.61190493 2.10529027 16.71741650 0.00000000 0.00000000 -0.00006447 +Te 0.00000000 0.00000000 12.49999990 0.00000000 0.00000000 -0.04314994 +10 +Lattice="6.22128113 0.0 0.0 -3.11039122 6.08002938 0.0 0.0 0.0 29.22465311" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-38.14659203 stress="-0.00014590945652625517 2.4055962057887994e-06 -0.00019801203929788365 2.4055962057887994e-06 0.00041640266206535823 -3.368785894095104e-06 -0.00019801203929788365 -3.368785894095104e-06 9.844738585764789e-06" free_energy=-38.14659203 dataset=MAD index=155 pbc="T T T" +Hg 3.80180058 3.61522669 14.60706319 -0.00141848 0.00790942 0.00158338 +Hg 3.79500943 0.28841349 14.61742567 0.00161147 -0.00784948 -0.00129536 +P 0.50125774 1.95174452 15.74732412 0.03892312 0.00006759 0.09098590 +P 0.87419403 1.95197306 13.47746518 -0.03844852 -0.00043648 -0.09118545 +S 2.22580690 1.95065935 16.72465321 -0.12150302 0.00258758 -0.05963285 +S -0.85025645 1.95178203 12.49999990 0.12064304 0.00041439 0.05951241 +S 1.92648919 3.69752202 13.05861570 -0.10553953 -0.06803410 -0.01921231 +S 5.67014251 0.20645165 16.16620019 0.10422051 0.06641891 0.01905306 +S -0.55121260 3.69770940 16.16464866 0.10306786 -0.06811278 0.01879020 +S 1.92663558 0.20618960 13.05991181 -0.10155645 0.06703495 -0.01859899 +5 +Lattice="7.10557388 0.0 0.0 -3.55278694 6.15360748 0.0 0.0 0.0 26.364295" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-21.51888644 stress="0.00021064383640268384 1.1234716426589865e-10 -0.0 1.1234716426589865e-10 0.00021064383640268384 -0.0 -0.0 -0.0 0.00015312296210982137" free_energy=-21.51888644 dataset=MAD index=156 pbc="T T T" +I 0.00000000 0.00000000 12.50000010 -0.00000000 -0.00000000 0.13280746 +K 3.55278698 2.05120247 13.86429490 0.00000000 -0.00000000 0.00279429 +O 1.28637270 1.05037378 13.24117927 -0.09922077 -0.07872541 -0.04520058 +O 3.81925097 4.51438915 13.24117927 -0.01856782 0.12529041 -0.04520058 +O 5.55273715 0.58884455 13.24117927 0.11778859 -0.04656500 -0.04520058 +40 +Lattice="7.11909865 0.0 0.0 2.88770655 8.56447533 0.0 0.0 0.0 35.78469771" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-246.36534801 stress="0.014208667393132392 3.119426369799641e-05 -3.9585073940432324e-05 3.119426369799641e-05 0.01195691764646676 0.0007210785533889125 -3.9585073940432324e-05 0.0007210785533889125 0.009301985215936065" free_energy=-246.36534801 dataset=MAD index=157 pbc="T T T" +O 0.54797802 1.46109915 17.34245865 -0.85145244 -0.07599706 0.19128737 +O 5.69985134 2.33820206 15.01616415 -0.48851915 -0.44264266 0.09169081 +O 8.83438997 6.18454116 14.91280113 0.76270981 0.16376900 0.07873778 +O 5.82350274 5.83232471 17.81307895 -0.29856754 0.10133979 0.07483293 +O 4.66037337 6.48567710 15.45587006 -0.67786777 -0.17582314 -0.60936010 +O 4.11789732 1.59356486 12.73727508 -0.47269641 0.84468045 0.16563623 +O 7.28542672 4.21640357 15.95318503 0.32649254 0.47133373 0.42674117 +O 1.43825010 2.96069193 13.14828059 1.06552279 0.10371718 -0.04544589 +O 2.85985555 4.29719604 16.96094116 -0.39573702 0.40110032 -0.03554914 +O 2.94701684 1.53239335 15.42021132 0.68696137 -0.29370060 -0.40218960 +O 5.03155824 0.09585806 16.65572489 0.28293783 0.57720468 0.17896802 +O 0.15062896 0.14663898 14.36604816 0.33289894 -0.74182213 0.02362275 +O 3.96366406 4.41765504 13.90568304 -0.24667842 -0.56626791 -0.25942691 +O 3.30039525 7.24251105 18.44224407 0.85145244 0.07599706 -0.19128737 +O 5.26763518 6.36539675 20.76852067 0.48851915 0.44264266 -0.09169081 +O 5.14397018 2.87127727 17.97161948 0.29856754 -0.10133979 -0.07483293 +O 6.30710109 2.21792693 20.32883445 0.67786777 0.17582314 0.60936010 +O 6.84958985 7.11005596 23.04742406 0.47269641 -0.84468045 -0.16563623 +O 3.68205496 4.48719883 19.83152019 -0.32649254 -0.47133373 -0.42674117 +O 2.41012416 5.74291570 22.63641820 -1.06552279 -0.10371718 0.04544589 +O 8.10762176 4.40641348 18.82376191 0.39573702 -0.40110032 0.03554914 +O 8.02046763 7.17121753 20.36448782 -0.68696137 0.29370060 0.40218960 +O 3.04821708 0.04327698 19.12896280 -0.28293783 -0.57720468 -0.17896802 +O 3.69775724 8.55696882 21.41865456 -0.33289894 0.74182213 -0.02362275 +O 7.00380133 4.28594994 21.87902756 0.24667842 0.56626791 0.25942691 +O 2.13308273 2.51905954 20.87189730 -0.76270981 -0.16376900 -0.07873778 +Te 3.20289179 3.29465174 12.49999999 -0.26649342 -0.54384234 1.02903377 +Te 3.35919903 6.81817881 14.04834697 -0.26116598 0.52815897 1.15128138 +Te 5.02206490 7.66174580 17.61405699 -0.32665611 -0.26326992 1.01408715 +Te 8.38619997 5.52059322 16.87794464 0.06997273 -0.85316000 -0.78303349 +Te 4.58332610 0.76608478 14.71186611 -0.46531562 1.11563938 0.68288845 +Te 7.76458336 5.40895811 23.28469772 0.26649342 0.54384234 -1.02903377 +Te 7.60827639 1.88542805 21.73635611 0.26116598 -0.52815897 -1.15128138 +Te 5.94541296 1.04185815 18.17064215 0.32665611 0.26326992 -1.01408715 +Te 2.58127855 3.18301398 18.90675629 -0.06997273 0.85316000 0.78303349 +Te 6.38415378 7.93751060 21.07283625 0.46531562 -1.11563938 -0.68288845 +Tm 4.99233952 4.24160737 16.04188850 0.01428759 -0.10021950 -0.13847962 +Tm 0.85137116 2.12230662 15.13969937 0.01026919 -0.26694294 -0.13696154 +Tm 5.97514244 4.46198005 19.74278416 -0.01428759 0.10021950 0.13847962 +Tm 2.99701252 6.58129433 20.64499154 -0.01026919 0.26694294 0.13696154 +32 +Lattice="6.4892495 0.0 0.0 2.14034769 10.22257262 0.0 0.0 0.0 33.36216713" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-148.01131138 stress="0.005082692409987761 -4.259984767841646e-05 0.0006827722211136636 -4.259984767841646e-05 0.005808449242851416 -0.0005250296372318655 0.0006827722211136636 -0.0005250296372318655 0.006083144550651029" free_energy=-148.01131138 dataset=MAD index=158 pbc="T T T" +H 5.42345526 1.51079534 13.21347496 -0.02063369 -0.00438749 0.06031026 +H 5.99898240 2.92007889 13.48070959 0.01575608 0.01731137 0.03292091 +H 3.20614193 8.71177728 20.14869217 0.02063369 0.00438749 -0.06031026 +H 2.63061479 7.30249373 19.88145754 -0.01575608 -0.01731137 -0.03292091 +I 2.08579434 0.07873293 13.99433350 1.65837080 -0.15392537 0.28360427 +I 7.07613781 8.33316069 15.69858142 0.96173857 0.48321115 1.48025809 +I 3.56404919 5.44753044 15.02327845 1.80233102 -0.16660234 -0.11611303 +I 6.54380285 10.14383969 19.36783363 -1.65837080 0.15392537 -0.28360427 +I 1.55345938 1.88941193 17.66358571 -0.96173857 -0.48321115 -1.48025809 +I 5.06554800 4.77504218 18.33888868 -1.80233102 0.16660234 0.11611303 +O 4.86004339 6.38209346 16.10598419 -0.73060207 -0.74012731 -0.92178895 +O 3.60361093 1.19058940 13.80631233 -1.28816256 -1.02464230 -0.19726129 +O 4.90608230 9.19598794 15.48236989 -0.43579718 0.72448357 -1.21455363 +O 3.50236398 6.36931147 13.44592486 0.04610091 -0.45520968 0.79644580 +O 4.64129617 3.94095917 14.57516849 -0.94030819 1.66006550 0.08151178 +O 7.70699108 10.09171449 15.53481522 -0.36132395 -1.40039368 0.08349237 +O 2.27531970 7.56478358 16.20869063 -1.17047662 0.19966346 -0.66462779 +O 4.30939363 9.26596697 12.50000000 -0.01547453 0.53108111 0.86103604 +O 2.25945256 2.01653146 15.91093829 -0.75594141 -0.25101909 1.23071655 +O 6.12497713 1.97826346 13.72017488 0.11651953 -0.06068425 -0.14787006 +O 3.76955380 3.84047916 17.25618294 0.73060207 0.74012731 0.92178895 +O 5.02598626 9.03198322 19.55585480 1.28816256 1.02464230 0.19726129 +O 3.72351489 1.02658468 17.87979724 0.43579718 -0.72448357 1.21455363 +O 5.12723314 3.85326115 19.91624227 -0.04610091 0.45520968 -0.79644580 +O 3.98830102 6.28161345 18.78699864 0.94030819 -1.66006550 -0.08151178 +O 0.92260618 0.13085813 17.82735191 0.36132395 1.40039368 -0.08349237 +O 6.35427749 2.65778904 17.15347650 1.17047662 -0.19966346 0.66462779 +O 4.32020356 0.95660565 20.86216713 0.01547453 -0.53108111 -0.86103604 +O 6.37014463 8.20604116 17.45122884 0.75594141 0.25101909 -1.23071655 +O 2.50462006 8.24430916 19.64199225 -0.11651953 0.06068425 0.14787006 +Yb 4.59167545 2.01918074 15.80986427 0.15632202 -0.29592957 0.03040221 +Yb 4.03792167 8.20339188 17.55230286 -0.15632202 0.29592957 -0.03040221 +32 +Lattice="10.57895433 0.0 0.0 -3.51359709 8.83351777 0.0 0.0 0.0 30.74942418" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-218.01364613 stress="0.0007485725384016289 0.00012423135964910968 4.981663005427373e-05 0.00012423135964910968 0.000528094112107019 6.262822007095412e-05 4.981663005427373e-05 6.262822007095412e-05 0.0011612866058867911" free_energy=-218.01364613 dataset=MAD index=159 pbc="T T T" +C 2.18057638 8.73769804 14.71646839 -0.25335243 -0.10283928 0.31097617 +C 4.88478086 0.09581973 16.03295579 0.25335243 0.10283928 -0.31097617 +C 3.49350927 4.23037095 14.62009754 0.01844895 0.04878278 0.20442634 +C 3.57184797 4.60314682 16.12932664 -0.01844895 -0.04878278 -0.20442634 +C -1.36928394 3.74446988 15.46528513 -0.02383940 0.24745612 -0.05217195 +C 8.43464118 5.08904789 15.28413905 0.02383940 -0.24745612 0.05217195 +H -0.50950320 5.20045259 12.53548123 -0.09644224 -0.01035010 0.01867774 +H 7.57486044 3.63306518 18.21394295 0.09644224 0.01035010 -0.01867774 +H 1.04711365 5.02625244 12.50000008 0.09104888 -0.03108616 -0.01747406 +H 6.16156846 3.51711978 12.74310165 -0.07191250 0.05867288 -0.03575871 +H 6.98916934 2.22541594 12.94067531 0.02735585 -0.10825113 -0.00690163 +H 6.01824359 3.80726533 18.24942410 -0.09104888 0.03108616 0.01747406 +H 0.90378878 5.31639799 18.00632253 0.07191250 -0.05867288 0.03575871 +H 0.07618790 6.60810183 17.80874887 -0.02735585 0.10825113 0.00690163 +O 2.09803989 7.60957170 14.16428776 -0.12029786 -0.47162922 -0.13350753 +O 4.96731735 1.22394607 16.58513642 0.12029786 0.47162922 0.13350753 +O 6.36035452 0.90273075 14.32422904 0.17521924 0.53644275 0.02718414 +O 0.70500272 7.93078702 16.42519514 -0.17521924 -0.53644275 -0.02718414 +O 2.48422184 4.63653160 13.98866673 -0.39741878 0.22701317 -0.00102319 +O 4.58113529 4.19698617 16.76075745 0.39741878 -0.22701317 0.00102319 +O 4.45392091 3.54931389 14.15490334 0.45348271 -0.21603681 0.05048396 +O 2.61143644 5.28420388 16.59452084 -0.45348271 0.21603681 -0.05048396 +O -0.11531262 3.79536137 15.34475662 0.46567485 0.21853360 -0.06912508 +O 7.18066997 5.03815640 15.40466756 -0.46567485 -0.21853360 0.06912508 +O 8.51671301 2.71951372 15.71629607 -0.54631244 -0.29467421 0.03972309 +O -1.45135577 6.11400405 15.03312811 0.54631244 0.29467421 -0.03972309 +O 0.32828682 5.62429387 12.78216572 0.07895162 0.07807898 0.25870744 +O 6.73707042 3.20922390 17.96725846 -0.07895162 -0.07807898 -0.25870744 +O 6.99764839 3.18732296 13.12243854 -0.03361115 0.00960426 0.22874642 +O 0.06770885 5.64619481 17.62698564 0.03361115 -0.00960426 -0.22874642 +Tm 0.85518894 5.90706025 15.17844221 -0.07101005 -0.04475507 0.08818387 +Tm 6.21016830 2.92645752 15.57098197 0.07101005 0.04475507 -0.08818387 +14 +Lattice="4.94226853 0.0 0.0 0.0 7.34864537 0.0 0.0 0.0 30.4548275" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-97.85924778 stress="0.0015894826056870148 -0.0 -0.0 -0.0 0.001792903898800918 -5.277195965934295e-07 -0.0 -5.277195965934295e-07 0.0021059108691245734" free_energy=-97.85924778 dataset=MAD index=160 pbc="T T T" +O 3.70670140 6.03356685 14.16080316 -0.00000000 -0.14817727 0.20679710 +O 1.23556713 2.35918883 16.29403987 0.00000000 -0.14761543 -0.20618294 +O 3.70670140 3.56764968 15.11471718 0.00000000 0.08610640 -0.11687483 +O 1.23556713 7.24194921 15.34006555 -0.00000000 0.08616381 0.11707720 +O 3.70670140 3.22205192 12.50000000 0.00000000 -0.11044508 0.23701972 +O 0.00310073 5.28645888 16.34412436 -0.00357353 0.11647277 -0.11134825 +O 4.93917561 1.61214758 14.11069187 0.00299974 0.11691424 0.11107601 +O 2.47422719 1.61214758 14.11069187 -0.00299974 0.11691424 0.11107601 +O 2.46803354 5.28645888 16.34412436 0.00357353 0.11647277 -0.11134825 +O 1.23556713 6.89631949 17.95482750 0.00000000 -0.11093843 -0.23866935 +P 3.70670140 5.16169064 15.33179706 -0.00000000 -0.01665679 0.02196541 +P 1.23556713 1.48735958 15.12302831 -0.00000000 -0.01729357 -0.02278805 +P 3.70670140 2.60359970 13.81590620 -0.00000000 -0.04475545 -0.06603031 +P 1.23556713 6.27789204 16.63887897 0.00000000 -0.04316220 0.06823053 +38 +Lattice="6.18625934 0.0 0.0 2.61616254 6.7190507 0.0 0.0 0.0 32.29975779" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-229.17338716 stress="-0.0006908830559812399 8.518343622555999e-05 0.00012692636215004742 8.518343622555999e-05 -0.0006135833885212564 -0.0001292630833026321 0.00012692636215004742 -0.0001292630833026321 -0.0005882564180279918" free_energy=-229.17338716 dataset=MAD index=161 pbc="T T T" +C 3.25939337 3.74974665 18.27560574 0.10410072 0.18501045 0.09107364 +C 3.82869655 5.17767427 18.27837286 -0.00429938 -0.02234143 0.07700538 +C 5.29501043 5.20280217 18.75743834 -0.04236607 0.05784330 0.04741419 +C 5.81903354 6.65501983 18.74301618 -0.07957823 -0.17860569 0.01231256 +C 5.54302851 2.96930405 14.02415205 -0.10410072 -0.18501045 -0.09107364 +C 4.97372533 1.54137643 14.02138493 0.00429938 0.02234143 -0.07700538 +C 3.50741145 1.51624853 13.54231945 0.04236607 -0.05784330 -0.04741419 +C 2.98338834 0.06403087 13.55674161 0.07957823 0.17860569 -0.01231256 +H 3.04721743 2.13499428 19.39652910 -0.01298640 -0.03754876 0.02537167 +H 4.25534952 5.24398720 16.36686059 0.03470828 -0.02696995 -0.05707112 +H 6.11484704 3.45752828 18.18612216 0.01509867 -0.05966016 -0.00190845 +H 3.21498258 5.78148794 18.96133121 -0.00620744 0.00408433 0.00618147 +H 5.32628145 4.84409208 19.79975766 -0.00019835 -0.00246431 0.01131036 +H 5.51402989 1.25055267 18.36071786 -0.04783034 -0.02024385 -0.01521178 +H 0.82911513 1.42864198 18.89708538 0.05529003 -0.01047242 0.03236944 +H 4.54707236 1.47506350 15.93289720 -0.03470828 0.02696995 0.05707112 +H 2.68757484 3.26152242 14.11363563 -0.01509867 0.05966016 0.00190845 +H 5.58743930 0.93756276 13.33842658 0.00620744 -0.00408433 -0.00618147 +H 3.47614043 1.87495862 12.50000013 0.00019835 0.00246431 -0.01131036 +H 3.28839199 5.46849803 13.93903993 0.04783034 0.02024385 0.01521178 +H 7.97330675 5.29040872 13.40267241 -0.05529003 0.01047242 -0.03236944 +H 5.75520445 4.58405642 12.90322869 0.01298640 0.03754876 -0.02537167 +Na 1.25009585 1.50762436 16.10386401 -0.00258115 0.00576814 -0.00346360 +Na 7.55232603 5.21142634 16.19589378 0.00258115 -0.00576814 0.00346360 +O 2.73546278 3.27242636 17.26220051 -0.12210321 -0.11024663 -0.22850249 +O 3.39980946 3.14424475 19.42762795 0.01784026 -0.04974213 0.11234101 +O 3.70743525 5.77051344 16.98331988 -0.03963868 0.05781930 -0.03394054 +O 6.09959932 4.41728817 17.90368081 0.04873139 -0.00694349 -0.06126507 +O 4.23119835 0.18585600 18.06050130 0.18383856 0.04937502 -0.11638658 +O 2.53547844 0.77944717 19.43423035 -0.09901091 0.13881356 0.09839643 +O 6.33489351 1.81333955 18.30163191 -0.00369669 0.03424568 -0.02532594 +O 6.06695910 3.44662434 15.03755728 0.12210321 0.11024663 0.22850249 +O 5.40261242 3.57480595 12.87212984 -0.01784026 0.04974213 -0.11234101 +O 5.09498663 0.94853726 15.31643791 0.03963868 -0.05781930 0.03394054 +O 2.70282256 2.30176253 14.39607698 -0.04873139 0.00694349 0.06126507 +O 2.46752837 4.90571115 13.99812588 0.00369669 -0.03424568 0.02532594 +O 4.57122353 6.53319470 14.23925649 -0.18383856 -0.04937502 0.11638658 +O 6.26694344 5.93960353 12.86552744 0.09901091 -0.13881356 -0.09839643 +38 +Lattice="6.18625934 0.0 0.0 2.61616254 6.7190507 0.0 0.0 0.0 32.29975779" Properties=species:S:1:pos:R:3:forces:R:3 subset=2d energy=-229.17338716 stress="-0.0006908826253171102 8.518366716139765e-05 0.00012692648698022996 8.518366716139765e-05 -0.0006135829328910902 -0.00012926320813281463 0.00012692648698022996 -0.00012926320813281463 -0.0005882561496430993" free_energy=-229.17338716 dataset=MAD index=162 pbc="T T T" +C 3.25939337 3.74974665 18.27560574 0.10410073 0.18501043 0.09107364 +C 3.82869655 5.17767427 18.27837286 -0.00429938 -0.02234143 0.07700537 +C 5.29501043 5.20280217 18.75743834 -0.04236605 0.05784329 0.04741414 +C 5.81903354 6.65501983 18.74301618 -0.07957822 -0.17860570 0.01231254 +C 5.54302851 2.96930405 14.02415205 -0.10410073 -0.18501043 -0.09107364 +C 4.97372533 1.54137643 14.02138493 0.00429938 0.02234143 -0.07700537 +C 3.50741145 1.51624853 13.54231945 0.04236605 -0.05784329 -0.04741414 +C 2.98338834 0.06403087 13.55674161 0.07957822 0.17860570 -0.01231254 +H 3.04721743 2.13499428 19.39652910 -0.01298640 -0.03754876 0.02537167 +H 4.25534952 5.24398720 16.36686059 0.03470829 -0.02696995 -0.05707113 +H 6.11484704 3.45752828 18.18612216 0.01509864 -0.05966017 -0.00190842 +H 3.21498258 5.78148794 18.96133121 -0.00620744 0.00408433 0.00618147 +H 5.32628145 4.84409208 19.79975766 -0.00019835 -0.00246431 0.01131036 +H 5.51402989 1.25055267 18.36071786 -0.04783032 -0.02024384 -0.01521180 +H 0.82911513 1.42864198 18.89708538 0.05529001 -0.01047242 0.03236942 +H 4.54707236 1.47506350 15.93289720 -0.03470829 0.02696995 0.05707113 +H 2.68757484 3.26152242 14.11363563 -0.01509864 0.05966017 0.00190842 +H 5.58743930 0.93756276 13.33842658 0.00620744 -0.00408433 -0.00618147 +H 3.47614043 1.87495862 12.50000013 0.00019835 0.00246431 -0.01131036 +H 3.28839199 5.46849803 13.93903993 0.04783032 0.02024384 0.01521180 +H 7.97330675 5.29040872 13.40267241 -0.05529001 0.01047242 -0.03236942 +H 5.75520445 4.58405642 12.90322869 0.01298640 0.03754876 -0.02537167 +Na 1.25009585 1.50762436 16.10386401 -0.00258116 0.00576814 -0.00346359 +Na 7.55232603 5.21142634 16.19589378 0.00258116 -0.00576814 0.00346359 +O 2.73546278 3.27242636 17.26220051 -0.12210322 -0.11024663 -0.22850249 +O 3.39980946 3.14424475 19.42762795 0.01784026 -0.04974214 0.11234101 +O 3.70743525 5.77051344 16.98331988 -0.03963869 0.05781931 -0.03394054 +O 6.09959932 4.41728817 17.90368081 0.04873129 -0.00694339 -0.06126500 +O 4.23119835 0.18585600 18.06050130 0.18383856 0.04937501 -0.11638658 +O 2.53547844 0.77944717 19.43423035 -0.09901091 0.13881357 0.09839644 +O 6.33489351 1.81333955 18.30163191 -0.00369667 0.03424564 -0.02532597 +O 6.06695910 3.44662434 15.03755728 0.12210322 0.11024663 0.22850249 +O 5.40261242 3.57480595 12.87212984 -0.01784026 0.04974214 -0.11234101 +O 5.09498663 0.94853726 15.31643791 0.03963869 -0.05781931 0.03394054 +O 2.70282256 2.30176253 14.39607698 -0.04873129 0.00694339 0.06126500 +O 2.46752837 4.90571115 13.99812588 0.00369667 -0.03424564 0.02532597 +O 4.57122353 6.53319470 14.23925649 -0.18383856 -0.04937501 0.11638658 +O 6.26694344 5.93960353 12.86552744 0.09901091 -0.13881357 -0.09839644 +48 +Lattice="5.906274 0.0 0.0 0.0 9.774662 0.0 0.0 -4.4758043 33.12702541" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-225.29956879 stress="-0.0019762632963767684 5.428586890537156e-05 -0.0006216492970061444 5.428586890537156e-05 -0.0006981068038812816 0.00015860149667713838 -0.0006216492970061444 0.00015860149667713838 0.0018022117365301654" free_energy=-225.29956879 dataset=MAD index=163 pbc="T T T" +Cs 0.87759524 4.83705617 16.90857738 0.01731979 0.11132935 -0.65909718 +Cs 2.07554176 0.52128699 12.67824431 -0.08047308 -0.29250284 -0.00605919 +Cs 3.83073224 4.84533680 19.94722004 0.04701564 0.02663913 -0.40325045 +Cs 5.02867876 0.52956762 15.71688697 0.00741824 -0.19148540 -0.10584651 +H 0.66465493 6.96932840 19.40907417 -0.09525434 0.49012058 0.15331511 +H 2.28848207 2.65355922 15.17874110 -0.00573076 0.05186480 -0.07365965 +H 3.61779193 2.71306453 17.44672359 0.07688568 0.03486194 -0.06917323 +H 5.24161907 -1.60270461 13.21639019 -0.09777971 -0.31315237 -0.14031597 +H 3.71235403 3.75291288 16.22877206 -0.05310168 0.08972133 -0.26270673 +H 5.14705697 -1.70597998 20.45910547 0.32522196 0.03733616 -0.85977622 +H 0.75921703 5.92948009 20.62702536 0.56846853 0.67942906 -1.49933888 +H 2.19391997 1.61371091 16.39669229 -0.07743264 0.01409844 -0.24597281 +H 3.80402259 3.52569551 14.18820759 -0.36584903 0.39492760 0.12390549 +H 5.05538841 -1.93319731 18.41854066 -0.27578447 -0.03858121 0.05519031 +H 0.85088559 7.29982111 14.20692370 -0.25571327 -0.23768954 -0.38979438 +H 2.10225141 1.84092829 18.43725677 0.50982510 -0.49700492 -0.27937535 +H 5.80421040 3.31014000 13.46157159 0.61809627 0.73508305 -0.28887272 +H 3.05520060 -2.14875282 17.69190466 0.08259771 -0.00179911 0.04855559 +H 2.85107340 7.51537661 14.93355970 -0.06935801 0.04460659 -0.17395696 +H 0.10206360 2.05648379 19.16389277 -0.66429986 -0.77272484 0.23575269 +H 3.94214973 6.70095932 16.73033312 0.04927384 -0.09144801 -0.30870322 +H 4.91726127 2.38519014 12.50000005 0.29931837 0.49790478 1.61412311 +H 0.98901273 2.98143365 20.12546431 -0.28844444 -0.66412801 -1.58227022 +H 1.96412427 -1.33433553 15.89513124 0.04477022 -0.07920969 -0.43714989 +H 3.66881847 5.41610443 14.93081049 0.05628595 0.23355481 -0.17844223 +H 5.19059253 -0.04278844 19.16114389 -0.36330695 1.01291381 0.33251695 +H 0.71568147 5.40941219 13.46432080 0.12370612 -0.19871112 -0.37284541 +H 2.23745553 -0.04948064 17.69465387 -0.06328406 -0.11809723 0.14058832 +H 4.87677961 6.54163348 14.55999948 0.06990864 0.09432232 -0.35409696 +H 3.98263139 1.08274066 18.79033255 0.43283574 -0.24944793 0.34475446 +H 1.92364261 4.28388313 13.83513180 -0.69291997 0.32525940 -0.60152062 +H 1.02949439 -1.17500973 18.06546520 0.87901274 0.27591544 -0.30172896 +O 4.07141379 3.57055867 17.15748093 -0.00728853 -0.02756767 0.44459188 +O 4.78799721 -0.74521046 12.92714753 0.09143413 0.48630347 -0.01627034 +O 1.11827679 6.11183426 19.69831683 -0.46098177 -0.92664435 1.75242859 +O 1.83486021 1.79606508 15.46798375 0.01770819 -0.01786825 0.18732658 +O 3.80122426 6.94289142 17.70105103 -0.05748606 -0.02214890 0.30075104 +O 5.05818674 2.62712224 13.47071796 -0.42886270 -0.98406108 -1.65118898 +O 0.84808726 2.73950155 19.15474640 0.37510393 1.18608209 1.84156781 +O 2.10504974 -1.57626763 14.92441333 0.22247757 0.21343374 0.45446772 +O 3.10203984 4.01019849 14.71593402 0.56453534 -0.52474364 0.46074210 +O 5.75737116 -1.44869433 18.94626709 -0.28300334 -0.90044429 0.99748801 +O 0.14890284 6.81531812 13.67919726 -0.01666748 0.36450623 0.57823997 +O 2.80423416 1.35642530 17.90953033 -0.51019370 0.42357060 0.12551914 +O 4.01758608 6.37261635 15.13110510 -0.02835638 -0.17561685 0.51714057 +O 4.84182492 0.91372353 19.36143817 0.31546965 0.09311766 -0.32037911 +O 1.06444908 4.45290026 13.26402619 -0.02428607 -0.52022924 0.53181658 +O 1.88868792 -1.00599256 17.49435926 -0.52883106 -0.07159587 0.34101014 +28 +Lattice="8.735521 2.053723 0.0 0.0 4.107445 0.0 -1.31369175 -4.71691648 42.0021997" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-125.37544255 stress="-0.013233085394426448 -0.00043521056976342074 0.007989134290081386 -0.00043521056976342074 -0.005559232081137605 3.410902349374739e-05 0.007989134290081386 3.410902349374739e-05 -0.012268132267580771" free_energy=-125.37544255 dataset=MAD index=164 pbc="T T T" +Ba 6.14516792 0.79429958 22.97093077 0.00733212 -0.00002230 0.05114427 +Ba -0.17620069 0.79429924 25.58343819 -0.20846076 0.00016034 -0.16116436 +Ba 5.22407916 2.84802201 12.52089983 -0.06623757 -0.07815930 -0.06831995 +Ba 1.31686299 0.79429926 17.74591551 -0.01928088 0.00000912 -0.07511915 +Ba 2.23795177 -1.25942317 28.19594603 0.73283863 -0.00020745 -0.11096861 +Ba 7.63823162 0.79429964 15.13340767 0.18873074 -0.00332463 -0.14936559 +Ba 3.73101546 -1.25942306 20.35842293 0.00648910 0.00010952 -0.02702116 +Hg -0.92273254 -3.31314582 29.50219974 -2.14909047 0.00021804 1.90111228 +Hg 2.06339492 0.79429933 13.82715396 0.17925991 -0.05328574 -0.25440171 +Hg 6.89169977 0.79429959 19.05216922 0.02754667 -0.00041141 -0.01631586 +Hg 2.98448361 -1.25942311 24.27718448 0.13923917 -0.00004189 -0.05387581 +Hg 4.47754731 2.84802199 16.43966138 -0.07535585 -0.00619481 0.00972355 +Hg 0.57033115 0.79429925 21.66467664 0.01776060 0.00009830 -0.01741709 +Hg 5.39863600 0.79429955 26.88969190 -0.29686384 0.00001142 0.41436113 +O 4.42068096 -1.25942300 22.95003048 0.39334981 -0.00022510 -0.38976019 +O 6.83483333 0.79429961 25.56253832 0.71000548 0.00022323 -0.57035834 +O 3.49959218 0.79429942 12.49999996 0.93673260 -0.08919576 -0.34936104 +O -0.40762389 -1.25942330 17.72501522 0.45033985 0.00036544 -0.36284840 +O 0.51346481 0.79429930 28.17504574 1.92519715 -0.00057366 -1.48646119 +O 5.91374464 2.84802202 15.11250780 0.37294765 -0.01482739 -0.72939870 +O 2.00652849 0.79429932 20.33752306 0.45593170 0.00057426 -0.40094461 +O 5.45550244 0.79429957 20.37932281 -0.48427121 -0.00020967 0.44438929 +O 7.86965481 2.84802218 22.99183065 -0.44808017 0.00022904 0.46220041 +O 3.96243874 0.79429946 28.21684591 -0.95113079 0.00018892 0.32161481 +O 0.62719759 0.79429927 15.15430755 -0.50329657 0.02685373 0.48761024 +O 1.54828628 -1.25942318 25.60433807 -0.44765235 -0.00028663 0.83483073 +O 6.94856612 0.79429959 12.54180013 -0.47177553 0.21598763 -0.13803355 +O 3.04134996 2.84802188 17.76681539 -0.42220520 0.00193676 0.43414860 +28 +Lattice="8.735521 2.053723 0.0 0.0 4.107445 0.0 -1.31369175 -4.71691648 42.0021997" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-125.37544258 stress="-0.013233085132283065 -0.00043521015158230926 0.007989134595915333 -0.00043521015158230926 -0.005559232162277224 3.410897980318351e-05 0.007989134595915333 3.410897980318351e-05 -0.012268133266222232" free_energy=-125.37544258 dataset=MAD index=165 pbc="T T T" +Ba 6.14516792 0.79429958 22.97093077 0.00733216 -0.00002223 0.05114416 +Ba -0.17620069 0.79429924 25.58343819 -0.20846076 0.00016039 -0.16116456 +Ba 5.22407916 2.84802201 12.52089983 -0.06623684 -0.07816039 -0.06832013 +Ba 1.31686299 0.79429926 17.74591551 -0.01928080 0.00000923 -0.07511919 +Ba 2.23795177 -1.25942317 28.19594603 0.73283878 -0.00020736 -0.11096853 +Ba 7.63823162 0.79429964 15.13340767 0.18873044 -0.00332470 -0.14936685 +Ba 3.73101546 -1.25942306 20.35842293 0.00648905 0.00010957 -0.02702124 +Hg -0.92273254 -3.31314582 29.50219974 -2.14908930 0.00021815 1.90111096 +Hg 2.06339492 0.79429933 13.82715396 0.17926026 -0.05328536 -0.25440186 +Hg 6.89169977 0.79429959 19.05216922 0.02754666 -0.00041133 -0.01631528 +Hg 2.98448361 -1.25942311 24.27718448 0.13923922 -0.00004182 -0.05387711 +Hg 4.47754731 2.84802199 16.43966138 -0.07535625 -0.00619466 0.00972425 +Hg 0.57033115 0.79429925 21.66467664 0.01776064 0.00009837 -0.01741725 +Hg 5.39863600 0.79429955 26.88969190 -0.29686387 0.00001147 0.41436110 +O 4.42068096 -1.25942300 22.95003048 0.39334972 -0.00022497 -0.38976022 +O 6.83483333 0.79429961 25.56253832 0.71000545 0.00022331 -0.57035813 +O 3.49959218 0.79429942 12.49999996 0.93673201 -0.08919548 -0.34936066 +O -0.40762389 -1.25942330 17.72501522 0.45033994 0.00036554 -0.36284821 +O 0.51346481 0.79429930 28.17504574 1.92519635 -0.00057359 -1.48646011 +O 5.91374464 2.84802202 15.11250780 0.37294765 -0.01482732 -0.72939866 +O 2.00652849 0.79429932 20.33752306 0.45593167 0.00057435 -0.40094444 +O 5.45550244 0.79429957 20.37932281 -0.48427118 -0.00020957 0.44438941 +O 7.86965481 2.84802218 22.99183065 -0.44808017 0.00022915 0.46220053 +O 3.96243874 0.79429946 28.21684591 -0.95113078 0.00018899 0.32161508 +O 0.62719759 0.79429927 15.15430755 -0.50329652 0.02685377 0.48761058 +O 1.54828628 -1.25942318 25.60433807 -0.44765237 -0.00028652 0.83483086 +O 6.94856612 0.79429959 12.54180013 -0.47177588 0.21598616 -0.13803299 +O 3.04134996 2.84802188 17.76681539 -0.42220529 0.00193685 0.43414848 +28 +Lattice="8.735521 2.053723 0.0 0.0 4.107445 0.0 -1.31369175 -4.71691648 42.0021997" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-125.37544255 stress="-0.013233085394426448 -0.00043521056976342074 0.007989134290081386 -0.00043521056976342074 -0.005559232081137605 3.410902349374739e-05 0.007989134290081386 3.410902349374739e-05 -0.012268132267580771" free_energy=-125.37544255 dataset=MAD index=166 pbc="T T T" +Ba 6.14516792 0.79429958 22.97093077 0.00733212 -0.00002230 0.05114427 +Ba -0.17620069 0.79429924 25.58343819 -0.20846076 0.00016034 -0.16116436 +Ba 5.22407916 2.84802201 12.52089983 -0.06623757 -0.07815930 -0.06831995 +Ba 1.31686299 0.79429926 17.74591551 -0.01928088 0.00000912 -0.07511915 +Ba 2.23795177 -1.25942317 28.19594603 0.73283863 -0.00020745 -0.11096861 +Ba 7.63823162 0.79429964 15.13340767 0.18873074 -0.00332463 -0.14936559 +Ba 3.73101546 -1.25942306 20.35842293 0.00648910 0.00010952 -0.02702116 +Hg -0.92273254 -3.31314582 29.50219974 -2.14909047 0.00021804 1.90111228 +Hg 2.06339492 0.79429933 13.82715396 0.17925991 -0.05328574 -0.25440171 +Hg 6.89169977 0.79429959 19.05216922 0.02754667 -0.00041141 -0.01631586 +Hg 2.98448361 -1.25942311 24.27718448 0.13923917 -0.00004189 -0.05387581 +Hg 4.47754731 2.84802199 16.43966138 -0.07535585 -0.00619481 0.00972355 +Hg 0.57033115 0.79429925 21.66467664 0.01776060 0.00009830 -0.01741709 +Hg 5.39863600 0.79429955 26.88969190 -0.29686384 0.00001142 0.41436113 +O 4.42068096 -1.25942300 22.95003048 0.39334981 -0.00022510 -0.38976019 +O 6.83483333 0.79429961 25.56253832 0.71000548 0.00022323 -0.57035834 +O 3.49959218 0.79429942 12.49999996 0.93673260 -0.08919576 -0.34936104 +O -0.40762389 -1.25942330 17.72501522 0.45033985 0.00036544 -0.36284840 +O 0.51346481 0.79429930 28.17504574 1.92519715 -0.00057366 -1.48646119 +O 5.91374464 2.84802202 15.11250780 0.37294765 -0.01482739 -0.72939870 +O 2.00652849 0.79429932 20.33752306 0.45593170 0.00057426 -0.40094461 +O 5.45550244 0.79429957 20.37932281 -0.48427121 -0.00020967 0.44438929 +O 7.86965481 2.84802218 22.99183065 -0.44808017 0.00022904 0.46220041 +O 3.96243874 0.79429946 28.21684591 -0.95113079 0.00018892 0.32161481 +O 0.62719759 0.79429927 15.15430755 -0.50329657 0.02685373 0.48761024 +O 1.54828628 -1.25942318 25.60433807 -0.44765235 -0.00028663 0.83483073 +O 6.94856612 0.79429959 12.54180013 -0.47177553 0.21598763 -0.13803355 +O 3.04134996 2.84802188 17.76681539 -0.42220520 0.00193676 0.43414860 +28 +Lattice="8.735521 2.053723 0.0 0.0 4.107445 0.0 -1.31369175 -4.71691648 42.0021997" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-125.37544258 stress="-0.013233085132283065 -0.00043521015158230926 0.007989134595915333 -0.00043521015158230926 -0.005559232162277224 3.410897980318351e-05 0.007989134595915333 3.410897980318351e-05 -0.012268133266222232" free_energy=-125.37544258 dataset=MAD index=167 pbc="T T T" +Ba 6.14516792 0.79429958 22.97093077 0.00733216 -0.00002223 0.05114416 +Ba -0.17620069 0.79429924 25.58343819 -0.20846076 0.00016039 -0.16116456 +Ba 5.22407916 2.84802201 12.52089983 -0.06623684 -0.07816039 -0.06832013 +Ba 1.31686299 0.79429926 17.74591551 -0.01928080 0.00000923 -0.07511919 +Ba 2.23795177 -1.25942317 28.19594603 0.73283878 -0.00020736 -0.11096853 +Ba 7.63823162 0.79429964 15.13340767 0.18873044 -0.00332470 -0.14936685 +Ba 3.73101546 -1.25942306 20.35842293 0.00648905 0.00010957 -0.02702124 +Hg -0.92273254 -3.31314582 29.50219974 -2.14908930 0.00021815 1.90111096 +Hg 2.06339492 0.79429933 13.82715396 0.17926026 -0.05328536 -0.25440186 +Hg 6.89169977 0.79429959 19.05216922 0.02754666 -0.00041133 -0.01631528 +Hg 2.98448361 -1.25942311 24.27718448 0.13923922 -0.00004182 -0.05387711 +Hg 4.47754731 2.84802199 16.43966138 -0.07535625 -0.00619466 0.00972425 +Hg 0.57033115 0.79429925 21.66467664 0.01776064 0.00009837 -0.01741725 +Hg 5.39863600 0.79429955 26.88969190 -0.29686387 0.00001147 0.41436110 +O 4.42068096 -1.25942300 22.95003048 0.39334972 -0.00022497 -0.38976022 +O 6.83483333 0.79429961 25.56253832 0.71000545 0.00022331 -0.57035813 +O 3.49959218 0.79429942 12.49999996 0.93673201 -0.08919548 -0.34936066 +O -0.40762389 -1.25942330 17.72501522 0.45033994 0.00036554 -0.36284821 +O 0.51346481 0.79429930 28.17504574 1.92519635 -0.00057359 -1.48646011 +O 5.91374464 2.84802202 15.11250780 0.37294765 -0.01482732 -0.72939866 +O 2.00652849 0.79429932 20.33752306 0.45593167 0.00057435 -0.40094444 +O 5.45550244 0.79429957 20.37932281 -0.48427118 -0.00020957 0.44438941 +O 7.86965481 2.84802218 22.99183065 -0.44808017 0.00022915 0.46220053 +O 3.96243874 0.79429946 28.21684591 -0.95113078 0.00018899 0.32161508 +O 0.62719759 0.79429927 15.15430755 -0.50329652 0.02685377 0.48761058 +O 1.54828628 -1.25942318 25.60433807 -0.44765237 -0.00028652 0.83483086 +O 6.94856612 0.79429959 12.54180013 -0.47177588 0.21598616 -0.13803299 +O 3.04134996 2.84802188 17.76681539 -0.42220529 0.00193685 0.43414848 +40 +Lattice="4.811088 0.0 0.0 0.0 12.857216 0.0 0.0 0.0 31.07281562" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-356.70392774 stress="0.007340115488720531 -0.0 -0.00014243249279599027 -0.0 0.006119184072917413 -0.0 -0.00014243249279599027 -0.0 0.004494926262501608" free_energy=-356.70392774 dataset=MAD index=168 pbc="T T T" +B 1.14674563 7.64858860 16.97432535 -0.05548176 0.31107629 0.97120503 +B 1.14674563 1.21998060 13.26276701 -0.01000388 -0.15706031 -1.31697691 +B 3.55228963 5.20862740 16.97432535 -0.05548176 -0.31107629 0.97120503 +B 3.55228963 11.63723540 13.26276701 -0.01000388 0.15706031 -1.31697691 +B 3.55228963 2.43996119 18.57281570 -0.15344221 0.05421942 -0.32572179 +B 3.55228963 8.86856919 14.86125705 -0.10109504 -0.04078253 -0.10859111 +B 1.14674563 10.41725481 18.57281570 -0.15344221 -0.05421942 -0.32572179 +B 1.14674563 3.98864681 14.86125705 -0.10109504 0.04078253 -0.10859111 +B 1.14674563 7.64858860 12.74818875 0.32313124 1.02585754 -0.09796035 +B 1.14674563 1.21998060 16.45974740 0.11696387 0.22325755 0.47586883 +B 3.55228963 5.20862740 12.74818875 0.32313124 -1.02585754 -0.09796035 +B 3.55228963 11.63723540 16.45974740 0.11696387 -0.22325755 0.47586883 +Tc 0.14768106 3.50614185 17.22251418 -0.28328407 -0.67344203 1.50433249 +Tc 0.14768106 9.93474985 13.51095584 0.82058912 -0.79645254 -0.68491509 +Tc 2.55322506 9.35107415 17.22251418 -0.28328407 0.67344203 1.50433249 +Tc 2.55322506 2.92246615 13.51095584 0.82058912 0.79645254 -0.68491509 +Tc 2.55322506 7.01228356 18.57281570 -0.16748581 -0.46831428 -0.65647426 +Tc 2.55322506 0.58367556 14.86125705 -0.23913100 -0.22491900 -0.50987075 +Tc 0.14768106 5.84493244 18.57281570 -0.16748581 0.46831428 -0.65647426 +Tc 0.14768106 12.27354044 14.86125705 -0.23913100 0.22491900 -0.50987075 +Tc 0.14768106 3.50614185 12.49999992 -1.01902807 -0.33734456 1.10929809 +Tc 0.14768106 9.93474985 16.21155857 -0.16284238 -0.03940182 0.69938564 +Tc 2.55322506 9.35107415 12.49999992 -1.01902807 0.33734456 1.10929809 +Tc 2.55322506 2.92246615 16.21155857 -0.16284238 0.03940182 0.69938564 +Tc 1.55507806 5.63450095 13.48582353 0.30361356 0.10958184 -0.38921256 +Tc 1.55507806 12.06310895 17.19738186 -0.29625404 0.09495444 0.85178010 +Tc 3.96062206 7.22271505 13.48582353 0.30361356 -0.10958184 -0.38921256 +Tc 3.96062206 0.79410705 17.19738186 -0.29625404 -0.09495444 0.85178010 +Tc 3.96062206 11.26900204 18.57281570 0.38204289 -0.77577527 -1.46375923 +Tc 3.96062206 4.84039404 14.86125705 -0.10531880 -0.08138444 0.03334023 +Tc 1.55507806 1.58821396 18.57281570 0.38204289 0.77577527 -1.46375923 +Tc 1.55507806 8.01682196 14.86125705 -0.10531880 0.08138444 0.03334023 +Tc 1.55507806 5.63450095 16.23669088 0.21208054 -0.09312732 -0.00522871 +Tc 1.55507806 12.06310895 12.52513224 0.09162126 -0.02882120 1.17563317 +Tc 3.96062206 7.22271505 16.23669088 0.21208054 0.09312732 -0.00522871 +Tc 3.96062206 0.79410705 12.52513224 0.09162126 0.02882120 1.17563317 +Tc 4.77819935 8.57147738 18.57281570 0.30448073 -0.11310685 -0.74699920 +Tc 4.77819935 2.14286938 14.86125705 0.03884385 0.25486654 -0.51513363 +Tc 2.37265540 4.28573862 18.57281570 0.30448073 0.11310685 -0.74699920 +Tc 2.37265540 10.71434662 14.86125705 0.03884385 -0.25486654 -0.51513363 +18 +Lattice="4.841969 2.795512 0.0 0.0 5.591024 0.0 0.0 0.0 38.12452546" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-94.09394214 stress="-0.007216881235120318 0.0 -0.0 0.0 -0.007216880692109023 0.0 -0.0 0.0 -0.011580558690673912" free_energy=-94.09394214 dataset=MAD index=169 pbc="T T T" +Ba 3.22797935 5.59102403 16.49442077 -0.00000000 0.00000000 -0.03563172 +Ba 0.00000000 0.00000000 21.05947318 -0.00000000 0.00000000 -0.03840523 +Ba 1.61398965 2.79551197 25.62452559 0.00000000 0.00000000 0.53880686 +Ba 3.22797935 5.59102403 13.07063137 0.00000000 0.00000000 -1.56413498 +Ba 0.00000000 0.00000000 17.63568378 0.00000000 0.00000000 -0.10367827 +Ba 1.61398965 2.79551197 22.20073619 0.00000000 0.00000000 -0.04510880 +Pt 2.42098450 1.39775600 19.34757867 0.02849948 -0.04936255 -0.05301476 +Pt 4.03497415 4.19326797 23.91263070 0.10085826 -0.17469162 0.28710120 +Pt 0.80699485 4.19326803 14.78252626 0.07070819 -0.12247017 -0.07751452 +Pt 3.22797935 2.79551203 14.78252626 -0.14141637 0.00000000 -0.07751452 +Pt 0.00000000 2.79551200 19.34757867 -0.05699897 0.00000000 -0.05301476 +Pt 1.61398965 5.59102397 23.91263070 -0.20171652 -0.00000000 0.28710120 +Pt 2.42098450 4.19326800 19.34757867 0.02849948 0.04936255 -0.05301476 +Pt 4.03497415 6.98877997 23.91263070 0.10085826 0.17469162 0.28710120 +Pt 0.80699485 1.39775603 14.78252626 0.07070819 0.12247017 -0.07751452 +Pt 0.00000000 0.00000000 12.49999987 0.00000000 0.00000000 0.90231619 +Pt 1.61398965 2.79551197 17.06505228 0.00000000 -0.00000000 -0.07391170 +Pt 3.22797935 5.59102403 21.63010469 0.00000000 -0.00000000 -0.04996810 +44 +Lattice="4.584846 0.882354 0.0 0.0 12.352957 0.0 -0.46965544 2.44040277 38.66040272" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-130.7187422 stress="-0.00389525109715045 -5.3583786509837454e-05 -2.2075000683969538e-05 -5.3583786509837454e-05 -0.0036271338718563335 0.0001147048818551828 -2.2075000683969538e-05 0.0001147048818551828 -0.005713162107826458" free_energy=-130.7187422 dataset=MAD index=170 pbc="T T T" +Au 3.25204803 7.80777653 23.93661618 0.00725233 -0.03768418 0.26051691 +Au 2.40300249 12.21954699 25.20735153 -0.00793289 0.04122051 -0.25295282 +Au 1.21433868 6.04306846 20.12441090 -0.00018066 0.00093871 0.00253376 +Au 0.36529315 10.45483889 21.39514587 -0.00029379 0.00152657 -0.03254875 +Au 4.10109356 3.39600622 22.66588122 -0.01246080 0.06474823 -0.03225444 +Au 3.76147530 5.16071436 16.31220524 -0.01509313 0.07842622 -0.10280843 +Au 2.91242976 9.57248482 17.58294059 0.01217326 -0.06325410 -0.04265978 +Au 2.06338422 1.63129813 18.85367556 -0.01560715 0.08109712 -0.06243240 +Au 1.72376596 3.39600629 12.49999997 0.01929869 -0.10027893 0.49387483 +Au 0.87472042 7.80777675 13.77073532 -0.02619570 0.13611684 0.12051507 +Au 0.02567488 12.21954706 15.04147028 -0.01824097 0.09478287 -0.02556481 +Li 0.70491132 8.69013070 19.17135930 0.00153965 -0.00800026 0.00775446 +Li -0.14413422 13.10190103 20.44209465 -0.00116013 0.00602821 -0.04855617 +Li 3.25204797 7.80777663 15.35915402 -0.00548897 0.02852153 0.03379437 +Li 2.40300243 12.21954697 16.62988937 -0.00845464 0.04393157 -0.02132361 +Li 1.55395690 4.27836040 17.90062433 0.00195294 -0.01014779 -0.01576272 +Li 1.04452963 6.92542257 25.52503527 -0.00067713 0.00351846 -0.04917568 +Li 0.36529305 10.45483887 12.81768371 -0.02179013 0.11322484 0.08932746 +Li 4.10109351 3.39600632 14.08841906 0.04577232 -0.23783998 -0.12417588 +Li 3.59166624 6.04306847 21.71282961 0.00899142 -0.04672080 0.06200280 +Li 2.74262070 10.45483880 22.98356496 0.01385452 -0.07199019 -0.01049649 +Li 1.89357517 2.51365223 24.25429992 -0.01697071 0.08818239 -0.19914420 +Li 1.38414780 5.16071437 23.30124870 -0.00835232 0.04339992 -0.17675708 +Li 0.53510226 9.57248481 24.57198366 -0.02584378 0.13428822 -0.02546130 +Li 3.93128445 4.27836031 19.48904342 -0.00273041 0.01418762 -0.00171937 +Li 3.08223892 8.69013074 20.75977839 -0.00038159 0.00198279 -0.02860482 +Li 2.23319338 13.10190105 22.03051335 -0.00967493 0.05027240 -0.11351666 +Li 1.89357507 2.51365221 15.67683776 0.01449465 -0.07531641 0.15749691 +Li 1.04452953 6.92542254 16.94757311 0.00184374 -0.00958036 0.14324898 +Li 0.19548399 11.33719297 18.21830807 -0.00822854 0.04275676 0.03827462 +Li -0.31394328 1.63129814 25.84271901 0.04626255 -0.24038725 0.13802051 +Li 3.59166619 6.04306845 13.13536745 -0.03294499 0.17118717 -0.35904329 +Li 2.74262065 10.45483890 14.40610280 0.02291425 -0.11906594 -0.01359905 +Pb 0.87472047 7.80777665 22.34819748 0.00506853 -0.02633684 0.12079638 +Pb 0.02567494 12.21954696 23.61893244 -0.01274776 0.06623931 0.46875943 +Pb 3.42185713 6.92542255 18.53599182 0.00369146 -0.01918141 -0.08599271 +Pb 2.57281155 11.33719288 19.80672716 0.00368884 -0.01916779 0.02855431 +Pb 1.72376601 3.39600631 21.07746213 0.01222606 -0.06352846 0.12657340 +Pb 1.38414774 5.16071448 14.72378654 -0.02671609 0.13882089 -0.46512895 +Pb 0.53510221 9.57248479 15.99452150 -0.02192615 0.11393159 -0.25873084 +Pb 4.27090267 2.51365224 17.26525685 0.01249991 -0.06495143 0.02941130 +Pb 3.76147540 5.16071439 24.88966740 0.00236063 -0.01226618 0.61799309 +Pb 2.91242982 9.57248471 26.16040275 0.00924013 -0.04801313 0.47077958 +Pb 2.23319328 13.10190102 13.45305119 0.05496745 -0.28561932 -0.86181790 +48 +Lattice="9.830094 0.0 0.0 0.0 5.273506 0.0 0.0 0.0 39.31388617" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-288.74163722 stress="0.0005331225839342868 -0.0 -0.0009106171511050426 -0.0 -4.1933054775480104e-05 -0.0 -0.0009106171511050426 -0.0 -0.004459686620837253" free_energy=-288.74163722 dataset=MAD index=171 pbc="T T T" +Mg 4.58854711 0.00000000 26.41137931 1.03053838 0.00000000 -0.17993872 +Mg 4.58854711 2.63675300 19.16142575 0.02476471 0.00000000 -0.46378251 +Mg 9.50359411 2.63675300 13.71689165 0.64150329 0.00000000 -0.10663361 +Mg 9.50359411 0.00000000 20.96684521 -0.00031320 0.00000000 -0.55305678 +Na 6.92333255 0.00000000 14.42777950 0.38574415 0.00000000 -0.28462139 +Na 6.92333255 2.63675300 21.67773345 -0.05891059 0.00000000 -0.21448952 +Na 2.00828555 2.63675300 25.70049147 0.39348672 0.00000000 -0.35570827 +Na 2.00828555 0.00000000 18.45053752 -0.00358544 0.00000000 -0.32871012 +O 6.30227173 2.63675300 25.19390885 -0.70857151 0.00000000 -2.55352659 +O 6.30227173 0.00000000 17.94395529 0.25168276 0.00000000 0.45839298 +O 1.38722473 0.00000000 14.93436172 -0.44583407 0.00000000 1.04104589 +O 1.38722473 2.63675300 22.18431567 -0.20199159 0.00000000 0.78363844 +O 5.80850120 3.90982291 12.84064489 0.49161449 -0.84251740 -0.06233935 +O 5.80850120 1.27306991 20.09059884 0.06889568 -0.03401617 0.30503574 +O 0.89345420 1.27306991 12.78771857 0.00702584 -0.21572631 0.38668178 +O 0.89345420 3.90982291 20.03767213 0.09031661 -0.16138316 0.34754767 +O 5.80850120 1.36368309 12.84064489 0.49161449 0.84251740 -0.06233935 +O 5.80850120 4.00043609 20.09059884 0.06889568 0.03401617 0.30503574 +O 0.89345420 4.00043609 12.78771857 0.00702584 0.21572631 0.38668178 +O 0.89345420 1.36368309 20.03767213 0.09031661 0.16138316 0.34754767 +O 7.98729277 2.63675300 12.49999989 -1.82997110 0.00000000 -0.21805591 +O 7.98729277 0.00000000 19.74995384 -0.00265318 0.00000000 0.26694239 +O 3.07224577 0.00000000 13.12836356 -0.07885014 0.00000000 0.04499221 +O 3.07224577 2.63675300 20.37831712 -0.29304563 0.00000000 0.35453248 +O 5.09297789 0.00000000 15.76572029 0.04580103 0.00000000 0.42333608 +O 5.09297789 2.63675300 23.01567424 -0.22395067 0.00000000 0.31295176 +O 0.17793089 2.63675300 24.36255068 0.27985165 0.00000000 1.05145723 +O 0.17793089 0.00000000 17.11259673 0.03119626 0.00000000 0.54738337 +O 4.07805608 3.89389444 25.00842986 -0.67064490 0.34731039 0.23189936 +O 4.07805608 1.25714144 17.75847591 -0.01255687 -0.02439394 0.25529279 +O 8.99310308 1.25714144 15.11984110 -0.10802110 -0.10846067 0.42228205 +O 8.99310308 3.89389444 22.36979505 0.05922982 -0.21311388 0.53249271 +O 4.07805608 1.37961156 25.00842986 -0.67064490 -0.34731039 0.23189936 +O 4.07805608 4.01636456 17.75847591 -0.01255687 0.02439394 0.25529279 +O 8.99310308 4.01636456 15.11984110 -0.10802110 0.10846067 0.42228205 +O 8.99310308 1.37961156 22.36979505 0.05922982 0.21311388 0.53249271 +P 6.48115094 2.63675300 26.81388628 -0.21520076 0.00000000 2.56162288 +P 6.48115094 0.00000000 19.56393233 0.02391838 0.00000000 -0.55943808 +P 1.56610394 0.00000000 13.31438469 0.41303611 0.00000000 -1.38919472 +P 1.56610394 2.63675300 20.56433864 0.21587970 0.00000000 -1.02001213 +P 4.80512404 2.63675300 24.49804834 1.31966583 0.00000000 -0.19080631 +P 4.80512404 0.00000000 17.24809440 -0.22356099 0.00000000 -0.83760562 +P 9.72017104 0.00000000 15.63022262 0.26123661 0.00000000 -0.83730525 +P 9.72017104 2.63675300 22.88017617 -0.07629300 0.00000000 -1.24207844 +Rb 8.88872675 0.00000000 25.12773768 -0.49494306 0.00000000 -0.08829694 +Rb 8.88872675 2.63675300 17.87778373 -0.07558140 0.00000000 -0.34470683 +Rb 3.97367975 2.63675300 15.00053328 -0.21484643 0.00000000 -0.58891120 +Rb 3.97367975 0.00000000 22.25048684 -0.02192199 0.00000000 -0.32720231 +36 +Lattice="5.676666 0.878009 0.0 0.0 18.785512 0.0 -0.72967292 4.67070924 30.18911583" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-119.43078992 stress="0.004389961705026023 0.000563455057501236 -0.0001539888154633095 0.000563455057501236 0.0008185551349171204 0.001009150632339573 -0.0001539888154633095 0.001009150632339573 0.0005518545823983603" free_energy=-119.43078992 dataset=MAD index=172 pbc="T T T" +Ag -0.01681999 18.87521514 12.54332283 -0.00699925 0.06002576 -0.03213387 +Ag 0.90643007 12.90604756 13.48915779 -0.01971915 0.14283967 -0.24671462 +Ag 1.82968021 6.93687976 14.43499245 0.02274531 -0.12903015 0.12565826 +Ag 2.75293034 19.75322414 15.38082711 0.01205014 -0.05987140 0.04681333 +Ag 3.67618041 13.78405656 16.32666207 0.05323697 -0.34420357 -0.06564005 +Ag 4.59943054 7.81488875 17.27249673 0.00159301 -0.02084824 0.16978893 +Ag 0.27897987 16.95834598 15.75412338 -0.02274531 0.12903015 -0.12565826 +Ag 1.20223001 10.98917818 16.69995804 0.01971915 -0.14283967 0.24671462 +Ag 2.12548007 5.02001060 17.64579300 0.00699925 -0.06002576 0.03213387 +Ag 3.18589554 16.95834599 12.91661910 -0.00159301 0.02084824 -0.16978893 +Ag 4.10914567 10.98917818 13.86245376 -0.05323697 0.34420357 0.06564005 +Ag 5.03239574 5.02001060 14.80828872 -0.01205014 0.05987140 -0.04681333 +Cu 1.08858448 2.33559314 13.67576789 0.30788504 -0.15419792 0.10799847 +Cu 2.01183461 15.15193757 14.62160285 0.02525066 -0.06142631 -0.38383857 +Cu 2.93508468 9.18276975 15.56743751 0.00419121 0.06108086 0.38212785 +Cu 3.85833482 3.21360213 16.51327217 0.24758325 0.23745983 -0.10952066 +Cu 4.78158494 16.02994656 17.45910713 0.00501483 -0.13795054 -0.90880898 +Cu 0.16533435 8.30476076 12.72993323 -0.03939448 0.13237578 0.90843373 +Cu 4.85024140 15.59046499 14.62167832 -0.00419121 -0.06108086 -0.38212785 +Cu 0.09682547 8.74328817 15.56751298 -0.02525066 0.06142631 0.38383857 +Cu 1.02007560 21.55963260 16.51334794 -0.30788504 0.15419792 -0.10799847 +Cu 1.94332573 15.59046498 17.45918260 0.03939448 -0.13237578 -0.90843373 +Cu 3.00374114 8.74328818 12.73000870 -0.00501483 0.13795054 0.90880898 +Cu 3.92699126 21.55963261 13.67584366 -0.24758325 -0.23745983 0.10952066 +Se 0.38985098 16.24593045 12.95994199 0.04760363 -0.31644452 -0.07337963 +Se 1.31310111 10.27676283 13.90577665 0.09045954 -0.59382506 -1.51376497 +Se 2.23635118 4.30759506 14.85161161 0.07741562 -0.52341202 -0.90472418 +Se 3.15960131 17.12393944 15.79744627 0.02812309 -0.18294635 1.66956943 +Se 4.08285144 11.15477182 16.74328093 0.05117997 -0.31305966 0.34834013 +Se 5.00610151 5.18560405 17.68911589 0.10313942 -0.64969106 -0.02333953 +Se -0.12769110 19.58763068 15.33750422 -0.07741562 0.52341202 0.90472418 +Se 0.79555897 13.61846291 16.28333918 -0.09045954 0.59382506 1.51376497 +Se 1.71880910 7.64929529 17.22917384 -0.04760363 0.31644452 0.07337963 +Se 2.77922457 19.58763069 12.49999994 -0.10313942 0.64969106 0.02333953 +Se 3.70247464 13.61846292 13.44583490 -0.05117997 0.31305966 -0.34834013 +Se 4.62572477 7.64929530 14.39166956 -0.02812309 0.18294635 -1.66956943 +15 +Lattice="5.91701 3.416187 0.0 0.0 6.832375 0.0 0.0 0.0 31.97326306" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-99.05525105 stress="-0.00046942305875394784 3.744905475529955e-11 -0.0 3.744905475529955e-11 -0.0004694231086860209 0.0 -0.0 0.0 -0.002399269094365255" free_energy=-99.05525105 dataset=MAD index=173 pbc="T T T" +C 0.00000000 0.00000000 19.47326311 0.00000000 -0.00000000 -2.22518749 +C 1.97233665 3.41618730 13.89465258 -0.00000000 -0.00000000 -0.72036193 +C 3.94467335 6.83237470 16.68395785 -0.00000000 -0.00000000 -0.45489559 +Sn 0.00000000 0.00000000 15.28930521 0.00000000 -0.00000000 -0.28779123 +Sn 1.97233665 3.41618730 18.07861048 -0.00000000 -0.00000000 -0.48911605 +Sn 3.94467335 6.83237470 12.49999995 0.00000000 -0.00000000 -0.00530800 +Y 0.98616835 1.70809370 12.49999995 0.22385026 0.38772002 -0.20490695 +Y 2.95850500 5.12428100 15.28930521 0.00139039 0.00240822 0.21400830 +Y 4.93084165 8.54046830 18.07861048 0.66884917 1.15848074 1.38511874 +Y 3.94467335 3.41618720 12.49999995 -0.44770051 0.00000004 -0.20490695 +Y 0.00000000 3.41618750 15.28930521 -0.00278077 0.00000000 0.21400830 +Y 1.97233665 6.83237480 18.07861048 -1.33769833 0.00000011 1.38511874 +Y 0.98616835 5.12428120 12.49999995 0.22385026 -0.38772006 -0.20490695 +Y 2.95850500 1.70809350 15.28930521 0.00139039 -0.00240822 0.21400830 +Y 4.93084165 5.12428080 18.07861048 0.66884917 -1.15848086 1.38511874 +30 +Lattice="5.592314 3.228724 0.0 0.0 6.457448 0.0 0.0 0.0 39.49933238" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-145.66292755 stress="-0.007361311722368632 -0.0 -0.0 -0.0 -0.007361311753576176 -0.0 -0.0 -0.0 -0.009978453007270346" free_energy=-145.66292755 dataset=MAD index=174 pbc="T T T" +Ba 3.72820935 6.45744803 16.45436329 -0.00000000 -0.00000000 -0.20315837 +Ba 0.00000000 0.00000000 21.72684793 -0.00000000 -0.00000000 0.14643425 +Ba 1.86410465 3.22872397 26.99933258 -0.00000000 -0.00000000 2.55465888 +Ba 1.86410465 3.22872397 19.09060561 -0.00000000 -0.00000000 -0.16866533 +Ba 3.72820935 6.45744803 24.36309025 -0.00000000 -0.00000000 0.13452311 +Ba 0.00000000 0.00000000 13.81812097 -0.00000000 -0.00000000 -2.13141780 +O 0.93205235 4.84308603 12.49999980 0.81025865 -1.40340915 0.41353833 +O 2.79615700 1.61436200 17.77248445 0.04016831 -0.06957355 0.08333617 +O 4.66026165 4.84308597 23.04496909 0.09853824 -0.17067323 -0.31441927 +O 1.86410465 6.45744797 15.13624213 -0.19176478 -0.00000000 0.16008675 +O 3.72820935 3.22872403 20.40872677 0.01705506 -0.00000000 0.09544364 +O 0.00000000 3.22872400 25.68121141 1.14008584 -0.00000000 0.50706259 +O 4.66026165 8.07180997 15.13624213 0.09588239 0.16607317 0.16008675 +O 0.93205235 1.61436203 20.40872677 -0.00852753 -0.01477012 0.09544364 +O 2.79615700 4.84308600 25.68121141 -0.57004292 -0.98734330 0.50706259 +O 4.66026165 4.84308597 15.13624213 0.09588239 -0.16607317 0.16008675 +O 0.93205235 4.84308603 20.40872677 -0.00852753 0.01477012 0.09544364 +O 2.79615700 1.61436200 25.68121141 -0.57004292 0.98734330 0.50706259 +O 0.00000000 3.22872400 17.77248445 -0.08033662 -0.00000000 0.08333617 +O 1.86410465 6.45744797 23.04496909 -0.19707647 -0.00000000 -0.31441927 +O 3.72820935 3.22872403 12.49999980 -1.62051730 0.00000000 0.41353833 +O 2.79615700 4.84308600 17.77248445 0.04016831 0.06957355 0.08333617 +O 4.66026165 8.07180997 23.04496909 0.09853824 0.17067323 -0.31441927 +O 0.93205235 1.61436203 12.49999980 0.81025865 1.40340915 0.41353833 +Sb 3.72820935 6.45744803 12.49999980 -0.00000000 -0.00000000 0.75555971 +Sb 0.00000000 0.00000000 17.77248445 -0.00000000 -0.00000000 -0.27268212 +Sb 1.86410465 3.22872397 23.04496909 -0.00000000 -0.00000000 0.26131781 +Y 0.00000000 0.00000000 25.68121141 -0.00000000 -0.00000000 -2.49443693 +Y 1.86410465 3.22872397 15.13624213 -0.00000000 -0.00000000 -1.38397564 +Y 3.72820935 6.45744803 20.40872677 -0.00000000 -0.00000000 -0.03330220 +22 +Lattice="7.49769 -0.734254 0.0 0.0 5.521106 0.0 -3.9222655 1.43260674 33.15713473" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-57.11944904 stress="-0.00923906824492842 -0.0007754634625610935 0.00028083830718696255 -0.0007754634625610935 -0.008039926542910145 0.0006006405146016222 0.00028083830718696255 0.0006006405146016222 -0.009254204247841688" free_energy=-57.11944904 dataset=MAD index=175 pbc="T T T" +Ag 1.32179501 0.61073925 18.11638798 0.09273302 0.00795641 0.12486502 +Ag 3.95331626 5.39759149 18.91872897 0.04954150 -0.01163146 0.47038056 +Ag 0.92492151 2.07924649 15.70936435 0.01652223 -0.02420701 -0.06919562 +Ag 3.55644264 1.34499275 16.51170567 -0.00053041 -0.00854282 0.01816082 +Ag -1.30972612 1.34499299 17.31404666 -0.03935528 -0.04335592 -0.01579724 +Ag 0.52804796 3.54775381 13.30234106 0.09390052 -0.01785913 -0.29228505 +Ag -0.91285257 5.39759173 19.72106996 -0.14430680 -0.07010637 0.43315661 +Ag 3.15956909 2.81350001 14.10468238 -0.13577532 0.01722987 -0.43642587 +Ag -1.70659966 2.81350025 14.90702336 -0.04280278 -0.05512051 -0.14789143 +Ag 1.71866856 4.66333799 20.52341128 -0.00977675 -0.04212831 0.18152055 +Ag 5.39421679 3.54775357 12.50000007 0.00265060 0.02650967 -0.18694355 +Ag 0.11389332 4.83979958 15.84308807 0.03935528 0.04335592 0.01579724 +Ag 2.74541456 4.10554581 16.64542906 0.00053041 0.00854282 -0.01816082 +Ag -0.28298023 0.78720084 13.43606477 0.14430680 0.07010637 -0.43315661 +Ag 2.34854102 5.57405307 14.23840576 -0.04954150 0.01163146 -0.47038056 +Ag 4.98006219 4.83979932 15.04074675 -0.09273302 -0.00795641 -0.12486502 +Ag -1.72388076 2.63703876 19.85479367 -0.09390052 0.01785913 0.29228505 +Ag 5.37693569 3.37129207 17.44777038 -0.01652223 0.02420701 0.06919562 +Ag 0.90764049 1.90278499 20.65713466 -0.00265060 -0.02650967 0.18694355 +Ag 4.58318864 0.78720058 12.63372345 0.00977675 0.04212831 -0.18152055 +Ag 0.51076694 3.37129225 18.25011137 0.04280278 0.05512051 0.14789143 +Ag 3.14228811 2.63703850 19.05245235 0.13577532 -0.01722987 0.43642587 +48 +Lattice="7.979686 4.481885 0.0 0.0 9.344581 0.0 0.67869079 -1.20836322 36.04153144" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-237.26187975 stress="-0.004298421216857641 -0.00033802717688489195 0.00022945795440232653 -0.00033802717688489195 -0.003886443766038007 -0.0004085336482273553 0.00022945795440232653 -0.0004085336482273553 -0.008304265177303979" free_energy=-237.26187975 dataset=MAD index=176 pbc="T T T" +Ga 4.82775387 3.66055142 15.96930842 -0.13521964 0.07666449 -0.17680578 +Ga 7.55894468 8.14243653 19.75542012 -0.01380743 -0.02180034 0.00921686 +Ga 2.31044956 8.14243679 23.54153146 0.78264329 -0.20037405 0.68030823 +Ga 6.27740070 10.42413679 17.97888041 0.01508346 0.05958751 -0.03067317 +Ga 1.02890559 1.07955596 21.76499175 -0.11896113 -0.33947076 -0.45690352 +Ga 3.54620990 5.94225157 14.19276908 -0.24831719 0.45865585 -0.58658559 +Ga 0.56825482 8.33284210 19.04198702 -0.01854160 0.03301204 -0.05760313 +Ga 3.29944563 3.47014622 22.82809835 -0.05873425 0.10457222 1.23751525 +Ga 5.81674993 8.33284194 15.25587532 -0.02784023 0.04956762 -0.91756670 +Ga 7.26639677 5.75184621 17.26544731 -0.02847597 0.05069949 -0.03677327 +Ga 2.01790166 5.75184646 21.05155901 -0.03768463 0.06709486 -0.06054026 +Ga 4.53520596 10.61454209 13.47933597 0.13915386 -0.24775376 -0.84959562 +Ga 2.34155678 2.26414942 15.96930842 0.00489840 0.15536344 -0.17680578 +Ga 5.07274759 6.74603463 19.75542012 0.02580118 0.00044631 0.00921686 +Ga 7.80393839 11.22791975 23.54153146 -0.23616196 -0.77259807 0.68030823 +Ga 3.79120361 9.02773479 17.97888041 -0.05873307 0.01812758 -0.03067317 +Ga 6.52239441 4.16503892 21.76499175 0.35179127 -0.07506711 -0.45690352 +Ga 1.06001281 4.54584966 14.19276908 -0.26244499 0.45072080 -0.58658559 +Ga 1.35256071 6.93643999 16.68274153 0.11413602 -0.20321125 -0.02293402 +Ga 4.08375152 2.07374412 20.46885286 0.04339132 -0.07725524 0.10803298 +Ga 6.60105582 6.93643974 12.89662983 0.22039129 -0.39239136 -0.90650831 +Ga 8.05070265 4.35544411 14.90620182 -0.03710602 0.06606473 -1.02043657 +Ga 2.80220755 4.35544427 18.69231352 -0.04170284 0.07424902 -0.11990530 +Ga 5.53339835 8.83732949 22.47842486 0.39958494 -0.71143328 0.76048841 +Ga 2.94388329 8.77549098 15.08103857 -0.19326636 -0.40674811 -0.96600809 +Ga 5.67507418 3.91279523 18.86715027 0.07407739 -0.01482000 -0.07725653 +Ga 0.42657899 3.91279536 22.65326161 -1.02445653 0.59058465 0.81272125 +Ga 5.56813094 4.10320048 13.18798308 0.31010616 0.10123241 -0.65786528 +Ga 0.31963574 4.10320060 16.97409442 0.21074525 0.02469618 -0.08239895 +Ga 3.05082655 8.58508572 20.76020612 0.16207384 -0.08610695 0.02060584 +Ga 6.93372629 11.01643348 15.08103857 0.44790859 -0.04662462 -0.96600809 +Ga 1.68523118 1.67185273 18.86715027 -0.02589275 -0.07096941 -0.07725653 +Ga 4.41642199 6.15373786 22.65326161 0.02878035 1.18214761 0.81272125 +Ga 1.57828794 1.86225798 13.18798308 -0.24781792 -0.21213225 -0.65786528 +Ga 4.30947874 6.34414310 16.97409442 -0.13075576 -0.16711191 -0.08239895 +Ga 7.04066955 10.82602822 20.76020612 -0.01080941 -0.18320887 0.02060584 +Os 7.02940371 3.19953062 16.97409442 -0.14158952 -0.15598306 0.15820584 +Os 1.78090852 3.19953074 20.76020612 0.13443393 -0.62855047 -0.51915148 +Os 4.29821282 8.06222645 13.18798308 1.33736778 0.68303303 1.57327029 +Os 6.07568769 7.87182115 17.66207752 -0.05956580 0.10605278 -0.23401079 +Os 0.82719249 7.87182128 21.44818885 -0.85048704 1.51423312 0.16909001 +Os 3.34449688 3.38993604 13.87596582 0.30565238 -0.54419286 0.70730273 +Os 1.58955377 0.14417458 16.97409442 0.20687954 0.03973871 0.15820584 +Os 4.32074466 4.62605974 20.76020612 0.46678650 -0.44188072 -0.51915148 +Os 6.83804897 9.48875546 13.18798308 -1.27920155 -0.78659408 1.57327029 +Os 7.79176499 4.81646493 12.49999998 -0.35189651 0.62652726 1.37606830 +Os 2.54326979 4.81646506 16.28611132 -0.00740994 0.01319285 0.75211120 +Os 5.27446060 9.29835017 20.07222302 -0.13480670 0.24001398 -0.28609477 +48 +Lattice="5.595571 0.704011 0.0 0.0 22.589182 0.0 0.96441449 -7.66530351 29.71467409" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-230.13599948 stress="0.005913404656516132 -0.00011463644370761749 -5.819072553527053e-05 -0.00011463644370761749 0.006810130973295501 0.0004625078660990533 -5.819072553527053e-05 0.0004625078660990533 -0.000532046073406291" free_energy=-230.13599948 dataset=MAD index=177 pbc="T T T" +Al 0.46744466 -3.71531665 14.40248561 -0.02695850 0.21427001 -0.88532781 +Al 1.42956501 11.22680306 15.31218848 0.02695850 -0.21427001 0.88532781 +Al 2.39168531 3.57974053 16.22189134 0.04188049 -0.33287193 0.67460385 +Al 3.35380566 -4.06732183 17.13159450 0.00384466 -0.03055797 0.46531603 +Al 4.13877501 12.28281923 12.58307959 -0.00384466 0.03055797 -0.46531603 +Al 5.10089531 4.63575664 13.49278275 -0.04188049 0.33287193 -0.67460385 +Al 4.00456526 2.05494456 14.31940576 -0.16111062 0.01462457 -0.59409353 +Al 4.96668562 16.99706420 15.22910892 0.18794459 0.01060771 0.29837189 +Al 5.92880597 9.35000191 16.13881178 0.08353447 -0.05753948 0.59688129 +Al 1.29535526 0.99892838 17.04851464 0.39604290 0.41750185 -0.16425315 +Al 2.08032462 17.34906937 12.50000004 -0.59814817 -0.18912394 0.26396130 +Al 3.04244497 9.70200708 13.40970290 -0.86060244 0.14498783 -0.24683726 +Al 1.56377471 -1.13450450 13.57586231 -0.08353447 0.05753948 -0.59688129 +Al 2.52589506 13.80761521 14.48556517 -0.18794459 -0.01060771 -0.29837189 +Al 3.48801536 6.16055261 15.39526833 0.16111062 -0.01462457 0.59409353 +Al 4.45013571 -1.48650968 16.30497119 0.86060244 -0.14498783 0.24683726 +Al 5.41225606 13.45561003 17.21467405 0.59814817 0.18912394 -0.26396130 +Al 0.60165436 6.51255779 12.66615945 -0.39604290 -0.41750185 0.16425315 +Al 1.20677976 1.70293906 14.31940576 0.15246686 0.05407755 -0.59409353 +Al 2.16890012 16.64505870 15.22910892 -0.18471479 -0.03627871 0.29837189 +Al 3.13102047 8.99799641 16.13881178 -0.06667796 -0.07643857 0.59688129 +Al 4.09314076 1.35093388 17.04851464 -0.48711935 0.30638612 -0.16425315 +Al 4.87811012 17.70107487 12.50000004 0.62635429 -0.03506224 0.26396130 +Al 5.84023047 10.05401258 13.40970290 0.79786608 0.35364931 -0.24683726 +Al 4.36156021 -0.78249900 13.57586231 0.06667796 0.07643857 -0.59688129 +Al 5.32368056 14.15962071 14.48556517 0.18471479 0.03627871 -0.29837189 +Al 0.69022986 5.80854711 15.39526833 -0.15246686 -0.05407755 0.59409353 +Al 1.65235021 -1.83851518 16.30497119 -0.79786608 -0.35364931 0.24683726 +Al 2.61447056 13.10360453 17.21467405 -0.62635429 0.03506224 -0.26396130 +Al 3.39943986 6.86456329 12.66615945 0.48711935 -0.30638612 0.16425315 +Ni 5.60853731 0.60094935 15.34906617 0.02047248 -0.16271805 0.24383446 +Ni 0.97508666 14.83905806 16.25876903 0.04383091 -0.34837409 0.50546558 +Ni 1.93720696 7.19199546 17.16847219 0.03814397 -0.30317326 -0.65374751 +Ni 2.72217631 0.95295453 12.61995729 0.02516757 -0.20003540 0.57612036 +Ni 3.68429666 15.89507424 13.52966015 0.02310227 -0.18362001 0.15627589 +Ni 4.64641696 8.24801164 14.43936331 0.00212734 -0.01690816 -1.07742673 +Ni 5.55537365 1.02350171 12.54620190 -0.03814397 0.30317326 0.65374751 +Ni 0.92192301 15.26161034 13.45590506 -0.04383091 0.34837409 -0.50546558 +Ni 1.88404336 7.61454805 14.36560792 -0.02047248 0.16271805 -0.24383446 +Ni 2.84616366 -0.03251447 15.27531078 -0.00212734 0.01690816 1.07742673 +Ni 3.80828401 14.90960516 16.18501394 -0.02310227 0.18362001 -0.15627589 +Ni 4.77040436 7.26254287 17.09471680 -0.02516757 0.20003540 -0.57612036 +Zr 0.55602016 -4.41932733 17.13159450 0.02864181 -0.22764895 -0.18964087 +Zr 1.34098951 11.93081373 12.58307959 -0.02864181 0.22764895 0.18964087 +Zr 2.30310981 4.28375114 13.49278275 -0.01702548 0.13532091 -0.31474401 +Zr 3.26523016 -3.36331115 14.40248561 -0.04223197 0.33566557 -0.83613033 +Zr 4.22735051 11.57880856 15.31218848 0.04223197 -0.33566557 0.83613033 +Zr 5.18947081 3.93174603 16.22189134 0.01702548 -0.13532091 0.31474401 +48 +Lattice="5.595571 0.704011 0.0 0.0 22.589182 0.0 0.96441449 -7.66530351 29.71467409" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-230.13600014 stress="0.005913270701247271 -0.0001146376295943514 -5.819128102958273e-05 -0.0001146376295943514 0.006810006267943166 0.00046251226012147784 -5.819128102958273e-05 0.00046251226012147784 -0.0005322163729827907" free_energy=-230.13600014 dataset=MAD index=178 pbc="T T T" +Al 0.46744466 -3.71531665 14.40248561 -0.02695857 0.21427060 -0.88532977 +Al 1.42956501 11.22680306 15.31218848 0.02695857 -0.21427060 0.88532977 +Al 2.39168531 3.57974053 16.22189134 0.04188066 -0.33287329 0.67460379 +Al 3.35380566 -4.06732183 17.13159450 0.00384463 -0.03055777 0.46531487 +Al 4.13877501 12.28281923 12.58307959 -0.00384463 0.03055777 -0.46531487 +Al 5.10089531 4.63575664 13.49278275 -0.04188066 0.33287329 -0.67460379 +Al 4.00456526 2.05494456 14.31940576 -0.16110940 0.01462333 -0.59409307 +Al 4.96668562 16.99706420 15.22910892 0.18794374 0.01060657 0.29837087 +Al 5.92880597 9.35000191 16.13881178 0.08353573 -0.05754112 0.59688217 +Al 1.29535526 0.99892838 17.04851464 0.39604319 0.41750211 -0.16425171 +Al 2.08032462 17.34906937 12.50000004 -0.59814755 -0.18912430 0.26396137 +Al 3.04244497 9.70200708 13.40970290 -0.86060360 0.14498605 -0.24683835 +Al 1.56377471 -1.13450450 13.57586231 -0.08353573 0.05754112 -0.59688217 +Al 2.52589506 13.80761521 14.48556517 -0.18794374 -0.01060657 -0.29837087 +Al 3.48801536 6.16055261 15.39526833 0.16110940 -0.01462333 0.59409307 +Al 4.45013571 -1.48650968 16.30497119 0.86060360 -0.14498605 0.24683835 +Al 5.41225606 13.45561003 17.21467405 0.59814755 0.18912430 -0.26396137 +Al 0.60165436 6.51255779 12.66615945 -0.39604319 -0.41750211 0.16425171 +Al 1.20677976 1.70293906 14.31940576 0.15246598 0.05407605 -0.59409307 +Al 2.16890012 16.64505870 15.22910892 -0.18471368 -0.03627961 0.29837087 +Al 3.13102047 8.99799641 16.13881178 -0.06667878 -0.07644047 0.59688217 +Al 4.09314076 1.35093388 17.04851464 -0.48711969 0.30638630 -0.16425171 +Al 4.87811012 17.70107487 12.50000004 0.62635378 -0.03506273 0.26396137 +Al 5.84023047 10.05401258 13.40970290 0.79786765 0.35364786 -0.24683835 +Al 4.36156021 -0.78249900 13.57586231 0.06667878 0.07644047 -0.59688217 +Al 5.32368056 14.15962071 14.48556517 0.18471368 0.03627961 -0.29837087 +Al 0.69022986 5.80854711 15.39526833 -0.15246598 -0.05407605 0.59409307 +Al 1.65235021 -1.83851518 16.30497119 -0.79786765 -0.35364786 0.24683835 +Al 2.61447056 13.10360453 17.21467405 -0.62635378 0.03506273 -0.26396137 +Al 3.39943986 6.86456329 12.66615945 0.48711969 -0.30638630 0.16425171 +Ni 5.60853731 0.60094935 15.34906617 0.02047251 -0.16271832 0.24383356 +Ni 0.97508666 14.83905806 16.25876903 0.04383074 -0.34837278 0.50546757 +Ni 1.93720696 7.19199546 17.16847219 0.03814354 -0.30316988 -0.65372419 +Ni 2.72217631 0.95295453 12.61995729 0.02516785 -0.20003757 0.57610947 +Ni 3.68429666 15.89507424 13.52966015 0.02310229 -0.18362018 0.15627459 +Ni 4.64641696 8.24801164 14.43936331 0.00212745 -0.01690904 -1.07743007 +Ni 5.55537365 1.02350171 12.54620190 -0.03814354 0.30316988 0.65372419 +Ni 0.92192301 15.26161034 13.45590506 -0.04383074 0.34837278 -0.50546757 +Ni 1.88404336 7.61454805 14.36560792 -0.02047251 0.16271832 -0.24383356 +Ni 2.84616366 -0.03251447 15.27531078 -0.00212745 0.01690904 1.07743007 +Ni 3.80828401 14.90960516 16.18501394 -0.02310229 0.18362018 -0.15627459 +Ni 4.77040436 7.26254287 17.09471680 -0.02516785 0.20003757 -0.57610947 +Zr 0.55602016 -4.41932733 17.13159450 0.02864155 -0.22764689 -0.18963704 +Zr 1.34098951 11.93081373 12.58307959 -0.02864155 0.22764689 0.18963704 +Zr 2.30310981 4.28375114 13.49278275 -0.01702604 0.13532532 -0.31474758 +Zr 3.26523016 -3.36331115 14.40248561 -0.04223232 0.33566833 -0.83612909 +Zr 4.22735051 11.57880856 15.31218848 0.04223232 -0.33566833 0.83612909 +Zr 5.18947081 3.93174603 16.22189134 0.01702604 -0.13532532 0.31474758 +44 +Lattice="7.925962 -0.711597 0.0 0.0 7.957842 0.0 0.0 0.0 38.06867267" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-195.43748654 stress="-0.001976661841700493 0.0006555567384796533 0.0015418944565340645 0.0006555567384796533 -0.002094374463112875 -0.001686528385772336 0.0015418944565340645 -0.001686528385772336 -0.0035384480377508203" free_energy=-195.43748654 dataset=MAD index=179 pbc="T T T" +O 5.90814674 3.46027484 12.50000018 0.62372851 -1.18126407 0.38993077 +O 3.97472411 5.57505783 19.30777980 0.05064668 0.07283936 0.15500056 +O 3.95123789 1.67118717 12.50000018 1.12075747 -0.72685947 0.38993077 +O 2.01781526 3.78597016 19.30777980 -0.07707643 -0.04393043 0.15500056 +O 7.85716116 1.49456741 13.61384044 -0.24168562 -0.15453160 -0.38895675 +O 2.19117404 7.69203968 20.42162006 0.09082578 -0.00327689 0.15693158 +O 5.73478796 -0.44579468 13.61384044 0.17552426 0.22689908 -0.38895675 +O 0.06880084 5.75167759 20.42162006 -0.00485796 -0.09075496 0.15693158 +O 1.94617717 3.67127754 25.10515708 0.34334067 -0.06656984 0.18971529 +O 3.83059881 1.61009197 18.29737746 0.01600389 -0.08730901 0.14221014 +O 4.09536319 5.63615303 25.10515708 0.03560134 -0.34791796 0.18971529 +O 5.97978483 3.57496746 18.29737746 0.08552816 -0.02374702 0.14221014 +O 6.42122469 0.93428880 24.86996273 0.30459988 -0.33317218 -0.47732343 +O 1.50473731 6.31195620 18.06218273 -0.03733281 0.04083473 0.08511607 +O 5.37733190 2.07610160 14.95962550 -0.00804384 0.00879837 0.72014410 +O 2.54863010 5.17014340 21.76740550 0.03976659 -0.04349680 0.08179622 +O 4.39595728 3.14953185 23.71448220 0.19062315 -0.20850412 0.10778641 +O 3.53000472 4.09671315 16.90670258 -0.00035157 0.00038455 0.26403559 +O 3.43515021 4.20046526 13.82866158 -0.26745017 0.29253773 0.19864079 +O 4.49081179 3.04577974 20.63644158 0.00322643 -0.00352908 0.19466772 +Sb 5.91946073 1.48311952 13.13548967 -1.51067769 1.65238340 0.81373024 +Sb 2.00650127 5.76312548 19.94326929 -0.04694232 0.05134564 -0.18802907 +Sb 3.89582718 3.69657554 25.56867249 -0.82030600 0.89725296 -0.43492288 +Sb 4.03013482 3.54966946 18.76089287 -0.03638307 0.03979590 -0.33522786 +Tl 1.13362585 1.34321961 25.24673866 -0.56400503 0.30369253 0.12749139 +Tl 1.43920839 1.00897267 18.43895904 -0.22235396 0.09666411 -0.17419363 +Tl 6.48675361 6.23727233 25.24673866 -0.25204209 0.58890206 0.12749139 +Tl 6.79233615 5.90302539 18.43895904 -0.07639378 0.23010699 -0.17419363 +Tl 5.54877958 4.47726841 15.17626785 -0.00924018 -0.07694267 -0.71273449 +Tl 4.95550856 5.12618987 21.98404785 0.14686350 0.17891831 0.01123117 +Tl 2.97045344 2.12005513 15.17626785 0.07746070 0.00232288 -0.71273449 +Tl 2.37718242 2.76897659 21.98404785 -0.19133421 -0.13027613 0.01123117 +Tl 6.90053583 3.06196088 23.76123015 0.20593259 -0.69323821 0.34154823 +Tl 3.66674611 6.59908904 16.95345015 0.09759186 0.15804070 -0.27278870 +Tl 4.25921589 0.64715596 23.76123015 0.67204635 -0.26709757 0.34154823 +Tl 1.02542617 4.18428412 16.95345015 -0.16613432 -0.08306877 -0.27278870 +Tl 0.77660153 4.53464541 13.52310871 -0.23828456 -0.52123889 -0.39663656 +Tl 4.58592349 0.36799851 20.33088871 0.09754202 -0.03299517 0.04425264 +Tl 3.34003851 6.87824649 13.52310871 0.54045835 0.19072036 -0.39663656 +Tl 7.14936047 2.71159959 20.33088871 0.02414070 -0.10010172 0.04425264 +Tl 7.82372050 -0.59976489 15.01571436 -0.10568048 0.11559360 -0.55708154 +Tl 0.10224150 7.84600989 21.82349436 -0.12610879 0.13793814 0.04057726 +Tl 6.07768354 1.31005506 17.13464561 0.09296037 -0.10168031 -0.26473123 +Tl 1.84827846 5.93618994 23.94242523 -0.03248435 0.03553148 0.52481832 +36 +Lattice="5.221037 -2.019629 0.0 0.0 9.113925 0.0 -1.53142766 6.08733802 36.63053447" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-119.31164781 stress="-0.011254050406126112 0.0005951642082530631 -2.6749585185308933e-05 0.0005951642082530631 -0.011003478437475402 0.00017564464263589388 -2.6749585185308933e-05 0.00017564464263589388 -0.017554900255601084" free_energy=-119.31164781 dataset=MAD index=180 pbc="T T T" +Au 1.31814064 11.37420883 23.71736043 0.06562328 -0.04942731 0.37388151 +Au -0.04703006 10.55611919 14.74347217 -0.05198012 0.08974447 -0.11766864 +Au 3.24607379 9.95534951 19.23041630 0.00031045 0.04667855 -0.03754277 +Au 3.52745505 4.27991249 12.49999992 -0.07320432 0.03757416 -0.19760238 +Au 1.59952190 5.69877181 16.98694405 0.03389981 0.01662973 0.03140334 +Au -0.32841130 7.11763115 21.47388819 0.06161334 0.03390611 -0.19585482 +Au 1.41019488 9.51748234 21.51549608 0.05223067 -0.02059793 -0.26301736 +Au 0.04502418 8.69939270 12.54160781 0.00037982 0.08641760 -0.22365848 +Au 3.33812803 8.09862302 17.02855195 0.02013255 0.00732020 -0.07750662 +Au 3.05674677 4.66013504 23.75896833 -0.01961738 0.08106063 0.35865192 +Au 1.69157612 3.84204538 14.78508006 0.00178186 0.02628934 -0.07400666 +Au -0.23635708 5.26090472 19.27202419 0.03822840 0.06952441 -0.07279085 +Au -0.38992830 9.05330081 23.71736043 -0.04975412 -0.06599384 0.47855107 +Au 3.46593805 6.21558215 14.74347217 -0.04464126 0.05063835 -0.07379589 +Au 1.53800490 7.63444147 19.23041630 -0.02633724 -0.01456539 0.00396605 +Au 1.81938616 1.95900445 12.49999992 0.03350202 -0.12440917 -0.14912064 +Au -0.10854704 3.37786379 16.98694405 -0.04208488 -0.06566126 0.05543262 +Au 3.18455681 2.77709411 21.47388819 0.04674863 -0.05634230 -0.03891004 +Au 0.86470060 4.45058301 21.88706230 -0.10007487 -0.03401530 0.10626516 +Au -0.50047010 3.63249337 12.91317404 -0.16097295 -0.06967870 -0.61995077 +Au 2.79263375 3.03172369 17.40011817 -0.07060355 0.03979721 -0.10884119 +Au 2.51125250 8.70716071 24.13053455 -0.15589288 0.05550688 0.31783252 +Au 1.14608185 7.88907105 15.15664628 -0.06366655 -0.10981328 0.12178898 +Au -0.78185136 9.30793039 19.64359042 -0.06939693 0.06950189 0.06789267 +Au 4.26872266 9.23653831 21.83627699 0.05711113 0.00284110 0.11563950 +Au 2.90355197 8.41844861 12.86238836 0.20465922 0.01221555 -0.56215587 +Au 0.97561881 9.83730799 17.34933286 0.02217313 -0.06780771 -0.04789567 +Au 0.69423757 6.39881995 24.07974888 0.09753948 0.04818658 0.41095860 +Au 4.55010392 3.56110129 15.10586061 0.18236266 -0.00148986 0.22864738 +Au 2.62217072 4.97996063 19.59280474 0.05100267 -0.12980190 0.15927268 +Sn -0.72639222 7.44433034 17.37472551 -0.03046248 0.02377691 -0.02018210 +Sn 2.56671163 6.84356066 21.86166965 0.04071074 -0.00788656 0.39404513 +Sn 1.20154093 6.02547102 12.88778138 -0.02721927 0.09079225 -0.96906670 +Sn 0.92015969 2.58698298 19.61819740 0.03219675 -0.01807812 0.01184388 +Sn -1.00777346 4.00584230 24.10514153 -0.04960999 -0.02762434 0.73038191 +Sn 2.84809289 1.16812364 15.13125327 -0.00668783 -0.02520894 -0.11688747 +48 +Lattice="5.694133 2.402105 0.0 0.0 15.899915 0.0 -1.03428426 2.45174877 39.1715534" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-77.5240353 stress="-0.0003481882226701383 7.100392586130539e-05 -4.735800598695143e-05 7.100392586130539e-05 -0.00048654799968979805 0.00011226105640599797 -4.735800598695143e-05 0.00011226105640599797 -4.071548614123929e-05" free_energy=-77.5240353 dataset=MAD index=181 pbc="T T T" +Ca 4.53217175 13.10646562 19.36354081 0.00646002 -0.01531333 -0.01766071 +Ca 0.16509175 15.50856999 23.01754714 -0.00613129 0.01453408 0.10047049 +Ca 1.49214475 4.41286436 26.67155347 -0.00173854 0.00412115 -0.17782905 +Ca 3.20511876 8.30225622 15.70953409 0.00802812 -0.01903048 -0.07655008 +Ca 3.53358991 15.47358055 16.61397118 0.01369198 -0.03245653 -0.12337732 +Ca 4.86064291 4.37787492 20.26797751 -0.00530137 0.01256677 0.00081456 +Ca 0.49356291 6.77997929 23.92198383 0.00142651 -0.00338152 -0.04928141 +Ca 2.20653690 10.66937117 12.95996485 0.08220056 -0.19485450 0.16400771 +Ca -0.14861889 16.25221347 16.92753633 -0.01925657 0.04564723 -0.12713460 +Ca 1.17843411 5.15650784 20.58154266 -0.00810623 0.01921564 0.00134138 +Ca 2.50548711 9.96071722 24.23554899 -0.01577272 0.03738886 0.10999827 +Ca 4.21846111 13.85010910 13.27353000 -0.07687708 0.18223535 0.23845973 +Ca 4.54693225 5.12151843 14.17796709 0.01089627 -0.02582937 -0.08155792 +Ca 0.17985225 7.52362280 17.83197342 0.00162594 -0.00385425 -0.00607899 +Ca 1.50690526 12.32783217 21.48597975 0.00864218 -0.02048607 0.06133351 +Ca 2.83395826 17.13204154 25.13998607 0.02989321 -0.07086116 0.05675603 +Mg 1.55051484 16.24999596 13.73349492 -0.07731012 -0.08693110 0.03882404 +Mg 2.87756784 5.15429033 17.38750124 0.03387659 0.01371980 -0.00926112 +Mg 4.20462084 9.95849970 21.04150757 0.01279852 -0.00285571 0.02772461 +Mg -0.16245915 12.36060407 24.69551390 0.02992533 0.04949420 0.04017417 +Mg 4.36136723 17.43577131 13.73349492 0.11621476 -0.00529144 0.03882404 +Mg -0.00571277 3.93796068 17.38750124 -0.03346743 -0.01468969 -0.00926112 +Mg 1.32134023 8.74217005 21.04150757 -0.00688601 -0.01115975 0.02772461 +Mg 2.64839323 13.54637942 24.69551390 -0.05633336 0.01310544 0.04017417 +Mg 1.83445617 15.47579806 19.80801259 -0.00340690 -0.02254711 0.00647420 +Mg 3.16150916 4.38009246 23.46201931 -0.05143653 -0.02124730 0.04295069 +Mg 4.87448317 8.26948432 12.49999993 -0.02909399 0.11459711 0.09122325 +Mg 0.50740317 10.67158869 16.15400626 -0.01313663 -0.00999742 -0.06611785 +Mg 4.71773679 16.69212771 19.80801259 0.01852680 -0.01329424 0.00647420 +Mg 0.35065678 3.19431711 23.46201931 0.05111313 0.02201391 0.04295069 +Mg 2.06363079 7.08370897 12.49999993 -0.06177669 0.10080972 0.09122325 +Mg 3.39068379 11.88791834 16.15400626 0.01632798 0.00243241 -0.06611785 +Mg 2.20560145 2.72163127 15.53725877 0.00985416 -0.02335906 -0.01432613 +Mg 3.53265444 7.52584067 19.19126549 -0.00112549 0.00266795 -0.01956007 +Mg 4.85970744 12.33005004 22.84527182 0.02718761 -0.06444759 -0.02279433 +Mg 0.49262744 14.73215441 26.49927815 -0.06033571 0.14302439 -0.16824336 +Mg 1.17936956 13.10424775 18.00424873 -0.00602454 0.01428104 -0.00366050 +Mg 2.50642256 17.90845712 21.65825506 0.00089936 -0.00213191 0.06239046 +Mg 3.83347556 6.81275149 25.31226139 -0.06165685 0.14615614 0.14832667 +Mg -0.14768344 8.30003838 14.35024241 -0.02270291 0.05381671 -0.22218646 +Mg 1.02895901 13.46079232 14.94375059 0.03484769 -0.08260566 -0.25447231 +Mg 2.35601201 2.36508670 18.59775692 -0.00231381 0.00548484 -0.01069028 +Mg 3.68306501 7.16929607 22.25176325 -0.00431521 0.01022910 0.02794591 +Mg -0.68401499 9.57140044 25.90576957 0.08653312 -0.20512475 -0.10032441 +Mg -0.68401499 1.62144294 25.90576957 0.03279389 -0.07773716 0.14442038 +Mg 1.02895901 5.51083482 14.94375059 0.00029187 -0.00069188 -0.02542303 +Mg 2.35601201 10.31504420 18.59775692 0.00087213 -0.00206735 0.01652594 +Mg 3.68306501 15.11925357 22.25176325 -0.01042175 0.02470451 0.02437590 +48 +Lattice="5.595571 0.704011 0.0 0.0 22.589182 0.0 0.96441449 -7.66530351 29.71467409" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-230.13599948 stress="0.005913404656516132 -0.00011463644370761749 -5.819072553527053e-05 -0.00011463644370761749 0.006810130973295501 0.0004625078660990533 -5.819072553527053e-05 0.0004625078660990533 -0.000532046073406291" free_energy=-230.13599948 dataset=MAD index=182 pbc="T T T" +Al 0.46744466 -3.71531665 14.40248561 -0.02695850 0.21427001 -0.88532781 +Al 1.42956501 11.22680306 15.31218848 0.02695850 -0.21427001 0.88532781 +Al 2.39168531 3.57974053 16.22189134 0.04188049 -0.33287193 0.67460385 +Al 3.35380566 -4.06732183 17.13159450 0.00384466 -0.03055797 0.46531603 +Al 4.13877501 12.28281923 12.58307959 -0.00384466 0.03055797 -0.46531603 +Al 5.10089531 4.63575664 13.49278275 -0.04188049 0.33287193 -0.67460385 +Al 4.00456526 2.05494456 14.31940576 -0.16111062 0.01462457 -0.59409353 +Al 4.96668562 16.99706420 15.22910892 0.18794459 0.01060771 0.29837189 +Al 5.92880597 9.35000191 16.13881178 0.08353447 -0.05753948 0.59688129 +Al 1.29535526 0.99892838 17.04851464 0.39604290 0.41750185 -0.16425315 +Al 2.08032462 17.34906937 12.50000004 -0.59814817 -0.18912394 0.26396130 +Al 3.04244497 9.70200708 13.40970290 -0.86060244 0.14498783 -0.24683726 +Al 1.56377471 -1.13450450 13.57586231 -0.08353447 0.05753948 -0.59688129 +Al 2.52589506 13.80761521 14.48556517 -0.18794459 -0.01060771 -0.29837189 +Al 3.48801536 6.16055261 15.39526833 0.16111062 -0.01462457 0.59409353 +Al 4.45013571 -1.48650968 16.30497119 0.86060244 -0.14498783 0.24683726 +Al 5.41225606 13.45561003 17.21467405 0.59814817 0.18912394 -0.26396130 +Al 0.60165436 6.51255779 12.66615945 -0.39604290 -0.41750185 0.16425315 +Al 1.20677976 1.70293906 14.31940576 0.15246686 0.05407755 -0.59409353 +Al 2.16890012 16.64505870 15.22910892 -0.18471479 -0.03627871 0.29837189 +Al 3.13102047 8.99799641 16.13881178 -0.06667796 -0.07643857 0.59688129 +Al 4.09314076 1.35093388 17.04851464 -0.48711935 0.30638612 -0.16425315 +Al 4.87811012 17.70107487 12.50000004 0.62635429 -0.03506224 0.26396130 +Al 5.84023047 10.05401258 13.40970290 0.79786608 0.35364931 -0.24683726 +Al 4.36156021 -0.78249900 13.57586231 0.06667796 0.07643857 -0.59688129 +Al 5.32368056 14.15962071 14.48556517 0.18471479 0.03627871 -0.29837189 +Al 0.69022986 5.80854711 15.39526833 -0.15246686 -0.05407755 0.59409353 +Al 1.65235021 -1.83851518 16.30497119 -0.79786608 -0.35364931 0.24683726 +Al 2.61447056 13.10360453 17.21467405 -0.62635429 0.03506224 -0.26396130 +Al 3.39943986 6.86456329 12.66615945 0.48711935 -0.30638612 0.16425315 +Ni 5.60853731 0.60094935 15.34906617 0.02047248 -0.16271805 0.24383446 +Ni 0.97508666 14.83905806 16.25876903 0.04383091 -0.34837409 0.50546558 +Ni 1.93720696 7.19199546 17.16847219 0.03814397 -0.30317326 -0.65374751 +Ni 2.72217631 0.95295453 12.61995729 0.02516757 -0.20003540 0.57612036 +Ni 3.68429666 15.89507424 13.52966015 0.02310227 -0.18362001 0.15627589 +Ni 4.64641696 8.24801164 14.43936331 0.00212734 -0.01690816 -1.07742673 +Ni 5.55537365 1.02350171 12.54620190 -0.03814397 0.30317326 0.65374751 +Ni 0.92192301 15.26161034 13.45590506 -0.04383091 0.34837409 -0.50546558 +Ni 1.88404336 7.61454805 14.36560792 -0.02047248 0.16271805 -0.24383446 +Ni 2.84616366 -0.03251447 15.27531078 -0.00212734 0.01690816 1.07742673 +Ni 3.80828401 14.90960516 16.18501394 -0.02310227 0.18362001 -0.15627589 +Ni 4.77040436 7.26254287 17.09471680 -0.02516757 0.20003540 -0.57612036 +Zr 0.55602016 -4.41932733 17.13159450 0.02864181 -0.22764895 -0.18964087 +Zr 1.34098951 11.93081373 12.58307959 -0.02864181 0.22764895 0.18964087 +Zr 2.30310981 4.28375114 13.49278275 -0.01702548 0.13532091 -0.31474401 +Zr 3.26523016 -3.36331115 14.40248561 -0.04223197 0.33566557 -0.83613033 +Zr 4.22735051 11.57880856 15.31218848 0.04223197 -0.33566557 0.83613033 +Zr 5.18947081 3.93174603 16.22189134 0.01702548 -0.13532091 0.31474401 +48 +Lattice="5.595571 0.704011 0.0 0.0 22.589182 0.0 0.96441449 -7.66530351 29.71467409" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-230.13600014 stress="0.005913270701247271 -0.0001146376295943514 -5.819128102958273e-05 -0.0001146376295943514 0.006810006267943166 0.00046251226012147784 -5.819128102958273e-05 0.00046251226012147784 -0.0005322163729827907" free_energy=-230.13600014 dataset=MAD index=183 pbc="T T T" +Al 0.46744466 -3.71531665 14.40248561 -0.02695857 0.21427060 -0.88532977 +Al 1.42956501 11.22680306 15.31218848 0.02695857 -0.21427060 0.88532977 +Al 2.39168531 3.57974053 16.22189134 0.04188066 -0.33287329 0.67460379 +Al 3.35380566 -4.06732183 17.13159450 0.00384463 -0.03055777 0.46531487 +Al 4.13877501 12.28281923 12.58307959 -0.00384463 0.03055777 -0.46531487 +Al 5.10089531 4.63575664 13.49278275 -0.04188066 0.33287329 -0.67460379 +Al 4.00456526 2.05494456 14.31940576 -0.16110940 0.01462333 -0.59409307 +Al 4.96668562 16.99706420 15.22910892 0.18794374 0.01060657 0.29837087 +Al 5.92880597 9.35000191 16.13881178 0.08353573 -0.05754112 0.59688217 +Al 1.29535526 0.99892838 17.04851464 0.39604319 0.41750211 -0.16425171 +Al 2.08032462 17.34906937 12.50000004 -0.59814755 -0.18912430 0.26396137 +Al 3.04244497 9.70200708 13.40970290 -0.86060360 0.14498605 -0.24683835 +Al 1.56377471 -1.13450450 13.57586231 -0.08353573 0.05754112 -0.59688217 +Al 2.52589506 13.80761521 14.48556517 -0.18794374 -0.01060657 -0.29837087 +Al 3.48801536 6.16055261 15.39526833 0.16110940 -0.01462333 0.59409307 +Al 4.45013571 -1.48650968 16.30497119 0.86060360 -0.14498605 0.24683835 +Al 5.41225606 13.45561003 17.21467405 0.59814755 0.18912430 -0.26396137 +Al 0.60165436 6.51255779 12.66615945 -0.39604319 -0.41750211 0.16425171 +Al 1.20677976 1.70293906 14.31940576 0.15246598 0.05407605 -0.59409307 +Al 2.16890012 16.64505870 15.22910892 -0.18471368 -0.03627961 0.29837087 +Al 3.13102047 8.99799641 16.13881178 -0.06667878 -0.07644047 0.59688217 +Al 4.09314076 1.35093388 17.04851464 -0.48711969 0.30638630 -0.16425171 +Al 4.87811012 17.70107487 12.50000004 0.62635378 -0.03506273 0.26396137 +Al 5.84023047 10.05401258 13.40970290 0.79786765 0.35364786 -0.24683835 +Al 4.36156021 -0.78249900 13.57586231 0.06667878 0.07644047 -0.59688217 +Al 5.32368056 14.15962071 14.48556517 0.18471368 0.03627961 -0.29837087 +Al 0.69022986 5.80854711 15.39526833 -0.15246598 -0.05407605 0.59409307 +Al 1.65235021 -1.83851518 16.30497119 -0.79786765 -0.35364786 0.24683835 +Al 2.61447056 13.10360453 17.21467405 -0.62635378 0.03506273 -0.26396137 +Al 3.39943986 6.86456329 12.66615945 0.48711969 -0.30638630 0.16425171 +Ni 5.60853731 0.60094935 15.34906617 0.02047251 -0.16271832 0.24383356 +Ni 0.97508666 14.83905806 16.25876903 0.04383074 -0.34837278 0.50546757 +Ni 1.93720696 7.19199546 17.16847219 0.03814354 -0.30316988 -0.65372419 +Ni 2.72217631 0.95295453 12.61995729 0.02516785 -0.20003757 0.57610947 +Ni 3.68429666 15.89507424 13.52966015 0.02310229 -0.18362018 0.15627459 +Ni 4.64641696 8.24801164 14.43936331 0.00212745 -0.01690904 -1.07743007 +Ni 5.55537365 1.02350171 12.54620190 -0.03814354 0.30316988 0.65372419 +Ni 0.92192301 15.26161034 13.45590506 -0.04383074 0.34837278 -0.50546757 +Ni 1.88404336 7.61454805 14.36560792 -0.02047251 0.16271832 -0.24383356 +Ni 2.84616366 -0.03251447 15.27531078 -0.00212745 0.01690904 1.07743007 +Ni 3.80828401 14.90960516 16.18501394 -0.02310229 0.18362018 -0.15627459 +Ni 4.77040436 7.26254287 17.09471680 -0.02516785 0.20003757 -0.57610947 +Zr 0.55602016 -4.41932733 17.13159450 0.02864155 -0.22764689 -0.18963704 +Zr 1.34098951 11.93081373 12.58307959 -0.02864155 0.22764689 0.18963704 +Zr 2.30310981 4.28375114 13.49278275 -0.01702604 0.13532532 -0.31474758 +Zr 3.26523016 -3.36331115 14.40248561 -0.04223232 0.33566833 -0.83612909 +Zr 4.22735051 11.57880856 15.31218848 0.04223232 -0.33566833 0.83612909 +Zr 5.18947081 3.93174603 16.22189134 0.01702604 -0.13532532 0.31474758 +58 +Lattice="7.978534 0.0 0.0 0.0 7.978534 0.0 0.0 0.0 35.73150637" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-323.28756775 stress="0.002087094391834481 -0.0 -0.0 -0.0 0.002087094391834481 -0.0 -0.0 -0.0 -0.00030040196177602346" free_energy=-323.28756775 dataset=MAD index=184 pbc="T T T" +Be 6.76346909 3.98926700 19.86003718 -0.24180703 0.00000000 0.21933907 +Be 2.77420209 0.00000000 14.21836141 -0.10555115 0.00000000 -0.33412093 +Be 2.77420209 0.00000000 18.14167581 -0.05038546 -0.00000000 0.08112882 +Be 6.76346909 3.98926700 12.50000004 0.12437863 0.00000000 0.63182340 +Be 3.98926700 6.76346909 19.86003718 0.00000000 -0.24180703 0.21933907 +Be 0.00000000 2.77420209 14.21836141 0.00000000 -0.10555115 -0.33412093 +Be 0.00000000 2.77420209 18.14167581 0.00000000 -0.05038546 0.08112882 +Be 3.98926700 6.76346909 12.50000004 0.00000000 0.12437863 0.63182340 +Be 3.98926700 1.21506491 19.86003718 0.00000000 0.24180703 0.21933907 +Be 0.00000000 5.20433191 14.21836141 0.00000000 0.10555115 -0.33412093 +Be 0.00000000 5.20433191 18.14167581 0.00000000 0.05038546 0.08112882 +Be 3.98926700 1.21506491 12.50000004 0.00000000 -0.12437863 0.63182340 +Be 1.21506491 3.98926700 19.86003718 0.24180703 -0.00000000 0.21933907 +Be 5.20433191 0.00000000 14.21836141 0.10555115 -0.00000000 -0.33412093 +Be 5.20433191 0.00000000 18.14167581 0.05038546 -0.00000000 0.08112882 +Be 1.21506491 3.98926700 12.50000004 -0.12437863 -0.00000000 0.63182340 +Be 1.99463350 5.98390050 19.00085631 0.00267344 -0.00267344 0.08307643 +Be 5.98390050 1.99463350 13.35918055 -0.09863106 0.09863106 0.04033971 +Be 5.98390050 1.99463350 19.00085631 -0.00267344 0.00267344 0.08307643 +Be 1.99463350 5.98390050 13.35918055 0.09863106 -0.09863106 0.04033971 +Be 1.99463350 1.99463350 19.00085631 0.00267344 0.00267344 0.08307643 +Be 5.98390050 5.98390050 13.35918055 -0.09863106 -0.09863106 0.04033971 +Be 5.98390050 5.98390050 19.00085631 -0.00267344 -0.00267344 0.08307643 +Be 1.99463350 1.99463350 13.35918055 0.09863106 0.09863106 0.04033971 +Be 0.00000000 3.98926700 16.18001861 0.00000000 -0.00000000 -0.14253825 +Be 3.98926700 0.00000000 21.82169438 0.00000000 0.00000000 0.26782107 +Be 3.98926700 0.00000000 16.18001861 0.00000000 -0.00000000 -0.14253825 +Be 0.00000000 3.98926700 21.82169438 0.00000000 -0.00000000 0.26782107 +Be 3.98926700 3.98926700 16.18001861 0.00000000 -0.00000000 -0.00595111 +Be 0.00000000 0.00000000 21.82169438 0.00000000 -0.00000000 0.70763690 +Hf 1.58474701 1.58474701 16.18001861 -0.15899778 -0.15899778 -0.51507911 +Hf 5.57401401 5.57401401 21.82169438 0.55906554 0.55906554 -0.14341487 +Hf 1.58474701 6.39378699 16.18001861 -0.15899778 0.15899778 -0.51507911 +Hf 5.57401401 2.40451999 21.82169438 0.55906554 -0.55906554 -0.14341487 +Hf 3.98926700 3.98926700 19.58052354 0.00000000 0.00000000 0.31229506 +Hf 0.00000000 0.00000000 13.93884777 0.00000000 -0.00000000 -0.12193749 +Hf 0.00000000 0.00000000 18.42118945 0.00000000 -0.00000000 0.12847084 +Hf 3.98926700 3.98926700 12.77951368 0.00000000 -0.00000000 -0.02428200 +Hf 6.39378699 1.58474701 16.18001861 0.15899778 -0.15899778 -0.51507911 +Hf 2.40451999 5.57401401 21.82169438 -0.55906554 0.55906554 -0.14341487 +Hf 6.39378699 6.39378699 16.18001861 0.15899778 0.15899778 -0.51507911 +Hf 2.40451999 2.40451999 21.82169438 -0.55906554 -0.55906554 -0.14341487 +Pd 1.99549175 3.98926700 17.58983056 -0.29129736 -0.00000000 0.03546393 +Pd 5.98475875 0.00000000 23.23150633 -0.34374071 -0.00000000 -0.20792420 +Pd 5.98475875 0.00000000 20.41188242 -0.12954815 0.00000000 0.11621148 +Pd 1.99549175 3.98926700 14.77020666 0.12253963 -0.00000000 -0.31854319 +Pd 3.98926700 1.99549175 17.58983056 0.00000000 -0.29129736 0.03546393 +Pd 0.00000000 5.98475875 23.23150633 0.00000000 -0.34374071 -0.20792420 +Pd 0.00000000 5.98475875 20.41188242 0.00000000 -0.12954815 0.11621148 +Pd 3.98926700 1.99549175 14.77020666 0.00000000 0.12253963 -0.31854319 +Pd 3.98926700 5.98304225 17.58983056 0.00000000 0.29129736 0.03546393 +Pd 0.00000000 1.99377525 23.23150633 0.00000000 0.34374071 -0.20792420 +Pd 0.00000000 1.99377525 20.41188242 0.00000000 0.12954815 0.11621148 +Pd 3.98926700 5.98304225 14.77020666 0.00000000 -0.12253963 -0.31854319 +Pd 5.98304225 3.98926700 17.58983056 0.29129736 -0.00000000 0.03546393 +Pd 1.99377525 0.00000000 23.23150633 0.34374071 0.00000000 -0.20792420 +Pd 1.99377525 0.00000000 20.41188242 0.12954815 -0.00000000 0.11621148 +Pd 5.98304225 3.98926700 14.77020666 -0.12253963 0.00000000 -0.31854319 +24 +Lattice="3.968127 0.0 0.0 0.0 8.530671 0.0 0.0 -11.15387753 35.92981773" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-169.10214114 stress="-0.0036927136579023535 -0.0 -0.0 -0.0 -0.0037476487498624726 0.0009426299200682982 -0.0 0.0009426299200682982 -0.004089281153490166" free_energy=-169.10214114 dataset=MAD index=185 pbc="T T T" +Cl 0.00000000 -0.00981630 13.31935302 0.00000000 0.19591926 -0.94869276 +Cl 0.00000000 1.19922674 16.29461140 -0.00000000 0.26426383 -0.12113454 +Cl 0.00000000 2.40826978 19.26986978 0.00000000 0.17940208 -0.14368246 +Cl 0.00000000 -4.91335830 22.24512853 0.00000000 -0.45756360 0.14601869 +Cl 1.98406350 3.35648564 13.68468920 0.00000000 0.45756360 -0.14601869 +Cl 1.98406350 -3.96514243 16.65994795 -0.00000000 -0.17940208 0.14368246 +Cl 1.98406350 -2.75609939 19.63520633 0.00000000 -0.26426383 0.12113454 +Cl 1.98406350 -1.54705636 22.61046471 -0.00000000 -0.19591926 0.94869276 +O 0.00000000 0.77459281 23.40031241 0.00000000 -0.04956187 0.77794699 +O 0.00000000 -2.85253619 14.47453690 -0.00000000 0.21897219 -0.16324469 +O 0.00000000 -1.64349316 17.44979528 -0.00000000 -0.10112717 -0.00582418 +O 0.00000000 -0.43445012 20.42505367 -0.00000000 0.00272983 0.06687193 +O 1.98406350 -1.12242254 15.50476406 0.00000000 -0.00272983 -0.06687193 +O 1.98406350 0.08662050 18.48002245 0.00000000 0.10112717 0.00582418 +O 1.98406350 1.29566354 21.45528083 0.00000000 -0.21897219 0.16324469 +O 1.98406350 -2.33146546 12.52950532 -0.00000000 0.04956187 -0.77794699 +Ti 1.98406350 0.70198470 23.42981761 0.00000000 -0.24341790 -1.87979316 +Ti 1.98406350 -2.92514430 14.50404211 -0.00000000 -1.48219244 -0.94412936 +Ti 1.98406350 -1.71610138 17.47930085 -0.00000000 -0.27779806 0.26949380 +Ti 1.98406350 -0.50705834 20.45455923 -0.00000000 -0.18271763 -0.08730325 +Ti 0.00000000 -1.04981432 15.47525850 0.00000000 0.18271763 0.08730325 +Ti 0.00000000 0.15922872 18.45051688 0.00000000 0.27779806 -0.26949380 +Ti 0.00000000 1.36827165 21.42577562 0.00000000 1.48219244 0.94412936 +Ti 0.00000000 -2.25885735 12.50000012 -0.00000000 0.24341790 1.87979316 +24 +Lattice="6.903212 0.0 0.0 0.0 6.868339 0.0 0.0 0.0 31.71702038" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-118.51559574 stress="0.006487382811022479 -0.0 0.001155497094368786 -0.0 0.003208706333158847 -0.0 0.001155497094368786 -0.0 0.005288744318194461" free_energy=-118.51559574 dataset=MAD index=186 pbc="T T T" +O 1.36022235 2.10723992 13.55057172 -0.59751829 0.41193370 -0.84030480 +O 1.36022235 4.76109908 13.55057172 -0.59751829 -0.41193370 -0.84030480 +O 4.06998752 5.54140942 15.02357358 -0.35430718 -0.45063075 -0.36485260 +O 4.06998752 1.32692958 15.02357358 -0.35430718 0.45063075 -0.36485260 +O 5.54298965 2.10723992 19.21702040 0.33159879 0.15329523 -0.25963022 +O 5.54298965 4.76109908 19.21702040 0.33159879 -0.15329523 -0.25963022 +O 2.83322448 5.54140942 17.74401823 -0.07949707 -0.20450295 -1.06939480 +O 2.83322448 1.32692958 17.74401823 -0.07949707 0.20450295 -1.06939480 +O 1.63785422 0.00000000 15.58079469 0.43001745 0.00000000 -1.47114302 +O 6.10021071 3.43416950 14.74594182 0.49904914 0.00000000 -2.53147340 +O 5.26535778 0.00000000 17.18679744 -0.94520246 0.00000000 -1.28854484 +O 0.80300129 3.43416950 18.02164999 0.64584674 0.00000000 -0.33513029 +O 0.32988911 0.00000000 18.57915623 -0.15334632 0.00000000 -0.02360004 +O 2.19536017 3.43416950 16.05390702 0.86903438 0.00000000 -0.82509577 +O 6.57332289 0.00000000 14.18843589 0.06256455 0.00000000 -0.62481281 +O 4.70785183 3.43416950 16.71368511 -0.27872203 0.00000000 -0.99928262 +Sr 0.00000000 1.71708475 16.38379606 -0.16342626 -0.19199276 1.58144728 +Sr 0.00000000 5.15125425 16.38379606 -0.16342626 0.19199276 1.58144728 +Te 1.52583096 0.00000000 13.36438044 -1.31948997 0.00000000 1.38617517 +Te 3.88379622 3.43416950 14.85796507 -0.96449482 0.00000000 1.80306562 +Te 5.37738104 0.00000000 12.49999998 0.87190959 0.00000000 0.19974929 +Te 3.01941578 3.43416950 17.90962706 -1.95049716 0.00000000 0.91611751 +Te 3.45160600 0.00000000 16.38379606 2.47467405 0.00000000 3.52079465 +Te 0.00000000 3.43416950 12.93219005 1.48495686 0.00000000 2.17865083 +36 +Lattice="3.749963 0.0 0.0 0.0 19.651191 0.0 0.0 -10.88380239 30.74579138" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-211.60470321 stress="0.006095636912441957 -0.0 -0.0 -0.0 0.006823783119829183 0.0007779001976559113 -0.0 0.0007779001976559113 0.002790885593978579" free_energy=-211.60470321 dataset=MAD index=187 pbc="T T T" +Ni 0.93749075 4.72801109 14.11231763 0.00000000 0.25941820 -0.54756429 +Ni 0.93749075 13.96537506 15.77402035 -0.00000000 0.11865025 0.24311160 +Ni 2.81247225 4.32091939 15.83814254 -0.00000000 -0.07308733 0.01572632 +Ni 2.81247225 -4.91644468 14.17644013 -0.00000000 -0.33450447 -0.11006398 +Ni 0.93749075 -0.33704903 17.21835432 -0.00000000 0.06046813 0.10140888 +Ni 0.93749075 9.79423199 16.35481942 -0.00000000 -0.51083248 0.39311015 +Ni 2.81247225 9.38597951 12.73210585 -0.00000000 0.21483215 0.54643572 +Ni 2.81247225 -0.74530162 13.59564106 0.00000000 0.56457967 -0.29515120 +Ni 0.93749075 0.63394568 14.89494498 0.00000000 0.00450205 0.03760681 +Ni 0.93749075 11.27550278 12.58992470 -0.00000000 -0.16128668 0.91591406 +Ni 2.81247225 8.41498480 15.05551519 0.00000000 0.06333015 -0.08500037 +Ni 2.81247225 -2.22657241 17.36053578 0.00000000 -0.11928156 -0.08394094 +Ni 0.93749075 -4.07002261 17.88641579 0.00000000 0.09087204 -1.62866036 +Ni 0.93749075 7.31295261 13.48695407 0.00000000 -0.65098477 0.43415676 +Ni 2.81247225 10.93065644 18.24579135 0.00000000 -0.08724690 -1.61294465 +Ni 2.81247225 1.73597777 16.46350640 -0.00000000 0.09638445 0.58595012 +Ni 0.93749075 -4.19023070 12.68995767 0.00000000 0.68140127 -0.15895622 +Ni 0.93749075 3.95017909 17.45046014 0.00000000 0.00925726 1.18566308 +Ni 2.81247225 13.23916108 17.26050281 -0.00000000 -0.15573641 0.42982581 +Ni 2.81247225 5.09875139 12.50000003 0.00000000 0.33107923 0.62752014 +Si 0.93749075 2.88852874 15.47704060 0.00000000 0.00439031 -0.00529324 +Si 0.93749075 13.39418275 13.55593472 0.00000000 0.35836977 -0.48178374 +Si 2.81247225 6.16040174 14.47341957 0.00000000 0.01110627 -1.16248781 +Si 2.81247225 -4.34525226 16.39452545 0.00000000 -0.14568388 1.07409107 +Si 0.93749075 1.74831887 18.03223109 0.00000000 0.09075044 -0.49837523 +Si 0.93749075 11.92720793 17.03420763 0.00000000 0.52013131 1.75059096 +Si 2.81247225 5.11231495 18.09997606 0.00000000 -0.75288535 -0.40330984 +Si 2.81247225 -2.87827745 12.91625254 0.00000000 -0.56512936 -0.64860600 +Si 0.93749075 0.20330481 12.60653942 0.00000000 -0.53504556 0.50112179 +Si 0.93749075 9.50102751 14.09773398 0.00000000 -0.66469047 -0.98721855 +Si 2.81247225 8.84562568 17.34392075 0.00000000 0.63117302 0.02455004 +Si 2.81247225 -0.45209703 15.85272619 0.00000000 0.31628813 0.36063710 +Y 0.93749075 -2.52158901 15.10251351 0.00000000 -0.37607856 -0.04018717 +Y 0.93749075 6.76504397 16.62503557 0.00000000 -0.25370298 0.24344693 +Y 2.81247225 11.57051949 14.84794666 0.00000000 0.31965744 -0.23110489 +Y 2.81247225 2.28388640 13.32542491 0.00000000 0.63953522 -0.49021885 +8 +Lattice="4.87255 0.0 0.0 0.0 4.87255 0.0 0.0 0.0 30.607726" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-43.36663212 stress="-0.0013445514695654209 -0.0 -0.0 -0.0 -0.0034620063343767903 -0.0 -0.0 -0.0 0.0020287906138444136" free_energy=-43.36663212 dataset=MAD index=188 pbc="T T T" +C 1.81005000 0.00000000 18.10772598 -0.11774288 0.00000000 -0.28242562 +C 0.00000000 1.81005000 14.36924201 -0.00000000 0.13764007 -0.44121075 +C 0.00000000 3.06250000 14.36924201 0.00000000 -0.13764007 -0.44121075 +C 3.06250000 0.00000000 18.10772598 0.11774288 0.00000000 -0.28242562 +Cu 0.00000000 0.00000000 18.10772598 0.00000000 0.00000000 0.02026328 +Cu 0.00000000 0.00000000 14.36924201 -0.00000000 0.00000000 0.26347641 +K 2.43627500 2.43627500 16.23848399 0.00000000 0.00000000 0.88473043 +K 2.43627500 2.43627500 12.50000002 0.00000000 0.00000000 0.27880263 +40 +Lattice="11.426011 0.0 0.0 0.0 9.842288 0.0 0.0 0.0 29.76407028" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-267.9565791 stress="-0.001564713913219024 -0.0 -0.0 -0.0 0.003929591973983696 -0.0 -0.0 -0.0 -0.0017455635313187565" free_energy=-267.9565791 dataset=MAD index=189 pbc="T T T" +Co 2.85650275 6.56152537 16.30264683 0.30582913 0.19321482 -1.23734149 +Co 2.85650275 1.64038137 13.46142345 -0.30582913 0.19321482 1.23734149 +Co 8.56950825 3.28076263 16.30264683 -0.30582913 -0.19321482 -1.23734149 +Co 8.56950825 8.20190663 13.46142345 0.30582913 -0.19321482 1.23734149 +Nb 5.76011380 6.56152537 16.30264683 -0.34809835 0.72540084 0.32866334 +Nb 5.76011380 1.64038137 13.46142345 -0.23053721 -0.05195439 1.13052911 +Nb 11.37890270 6.56152537 16.30264683 0.23053721 -0.05195439 -1.13052911 +Nb 11.37890270 1.64038137 13.46142345 0.34809835 0.72540084 -0.32866334 +Nb 5.66589720 3.28076263 16.30264683 0.34809835 -0.72540084 0.32866334 +Nb 5.66589720 8.20190663 13.46142345 0.23053721 0.05195439 1.13052911 +Nb 0.04710830 3.28076263 16.30264683 -0.23053721 0.05195439 -1.13052911 +Nb 0.04710830 8.20190663 13.46142345 -0.34809835 -0.72540084 -0.32866334 +Nb 0.00000000 4.92114400 13.46142345 0.00000000 -0.00000000 0.36207560 +Nb 0.00000000 0.00000000 16.30264683 0.00000000 -0.00000000 -1.32130203 +Nb 5.71300550 4.92114400 13.46142345 0.00000000 -0.00000000 1.32130203 +Nb 5.71300550 0.00000000 16.30264683 0.00000000 -0.00000000 -0.36207560 +S 1.57215890 4.93787363 15.35529338 0.10304642 0.05976218 0.96024162 +S 1.57215890 0.01672963 12.51406970 0.22174695 0.74186963 -0.82295836 +S 4.14084660 1.63177497 17.26407035 0.34300263 -0.02882600 0.12908332 +S 4.14084660 6.55291897 14.42284667 0.03977802 -0.12952723 -1.06273705 +S 9.85385210 4.90441437 15.35529338 -0.10304642 -0.05976218 0.96024162 +S 9.85385210 9.82555837 12.51406970 -0.22174695 -0.74186963 -0.82295836 +S 7.28516440 6.56964850 14.39387016 0.21137409 0.07109046 -1.18774153 +S 7.28516440 1.64850450 17.23509384 0.21747800 0.86945170 0.78810501 +S 4.14084660 3.27263950 14.39387016 -0.21137409 -0.07109046 -1.18774153 +S 4.14084660 8.19378350 17.23509384 -0.21747800 -0.86945170 0.78810501 +S 1.57215890 1.63177497 15.34122361 -0.03977802 -0.12952723 1.06273705 +S 1.57215890 6.55291897 12.49999993 -0.34300263 -0.02882600 -0.12908332 +S 4.14084660 4.93787363 17.25000058 -0.22174695 0.74186963 0.82295836 +S 4.14084660 0.01672963 14.40877690 -0.10304642 0.05976218 -0.96024162 +S 1.57215890 3.27263950 12.52897644 0.21747800 -0.86945170 -0.78810501 +S 1.57215890 8.19378350 15.37020012 0.21137409 -0.07109046 1.18774153 +S 9.85385210 8.21051303 15.34122361 0.03977802 0.12952723 1.06273705 +S 9.85385210 3.28936903 12.49999993 0.34300263 0.02882600 -0.12908332 +S 7.28516440 4.90441437 17.25000058 0.22174695 -0.74186963 0.82295836 +S 7.28516440 9.82555837 14.40877690 0.10304642 -0.05976218 -0.96024162 +S 7.28516440 8.21051303 17.26407035 -0.34300263 0.02882600 0.12908332 +S 7.28516440 3.28936903 14.42284667 -0.03977802 0.12952723 -1.06273705 +S 9.85385210 6.56964850 12.52897644 -0.21747800 0.86945170 -0.78810501 +S 9.85385210 1.64850450 15.37020012 -0.21137409 0.07109046 1.18774153 +20 +Lattice="9.757575 0.0 0.0 0.0 7.695144 0.0 0.0 0.0 34.13110045" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-118.7339495 stress="-0.0013941805734780073 0.0001684794213669255 -3.730876435467707e-05 0.0001684794213669255 -0.0021748032986901016 2.6508288442502286e-05 -3.730876435467707e-05 2.6508288442502286e-05 -0.002045820003517056" free_energy=-118.7339495 dataset=MAD index=190 pbc="T T T" +C 4.55580728 2.37323420 19.70626186 -0.18474432 0.12232291 0.07142685 +C 5.20176772 6.22080620 20.61359382 0.05360202 0.09190172 0.03201386 +C 9.30390894 4.29702020 15.60412067 -0.03908546 0.14081324 0.09029185 +C 0.45366606 0.44944820 14.95816024 0.01470712 0.06495346 0.07483226 +C 8.28640229 1.21809174 12.50000016 0.05251220 0.09452921 -0.32742226 +C 1.47117271 5.06566374 18.06228109 -0.05112090 0.06517281 -0.06927784 +C 2.09764688 3.14187774 21.63110029 -0.30089896 -0.17965840 0.41396016 +C 7.65992812 6.98944974 18.68875505 -0.10954031 0.07169465 0.02529900 +N 8.40588643 6.49630359 17.94627802 0.02775955 -0.03962449 -0.05032932 +N 1.35168857 2.64873159 12.61600290 -0.09838581 -0.07545641 -0.31438078 +N 7.54392528 0.72494559 21.51161618 0.29298646 0.16366405 0.40786178 +N 2.21364972 4.57251759 18.80823916 0.06501805 -0.02623492 0.01878245 +N 0.54115238 7.26253755 15.71055748 0.12923440 -0.05869773 0.03488120 +N 9.21642262 3.41496555 14.85172343 -0.14886289 -0.06297205 0.03027869 +N 5.30820462 1.49117955 19.61877566 0.07558575 -0.07606393 -0.14509990 +N 4.44937038 5.33875155 20.70108002 -0.05876405 -0.02165409 0.14499055 +Zn 0.07475571 5.73526485 16.84371241 0.03902353 -0.07460579 0.01821184 +Zn 9.68281929 1.88769285 13.71856850 0.08933042 -0.05362811 -0.04227228 +Zn 6.44135951 7.65905085 20.08517203 -0.03162317 -0.14050545 -0.14919864 +Zn 3.31621549 3.81147885 20.23468366 0.18326637 -0.00595069 -0.26484945 +46 +Lattice="6.67741 -2.360821 0.0 0.0 7.082463 0.0 0.0 0.0 35.86021962" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-289.50121756 stress="-0.00247587556109719 -0.001173469975526933 -0.0013068685392216655 -0.001173469975526933 -0.0016461070744392178 -0.0009240956276472962 -0.0013068685392216655 -0.0009240956276472962 -0.00439584245492443" free_energy=-289.50121756 dataset=MAD index=191 pbc="T T T" +N 5.16788178 1.75415323 12.50000008 1.35370145 -1.06212278 -0.78700329 +N 1.82917678 -0.60666777 18.28280690 0.06781524 -0.10477544 0.06029034 +N 6.06359329 4.28760803 14.05141789 0.23628491 0.16707867 0.56735839 +N 2.72488829 1.92678703 19.83422472 0.06196874 0.04381852 0.09941331 +N 3.37645874 4.28760803 12.50000008 -0.55014512 1.63032292 -0.78700329 +N 0.03775374 1.92678703 18.28280690 -0.07617815 0.09886197 0.06029034 +N 4.23441652 -0.88608529 14.11680936 0.78337431 1.19859637 0.19629222 +N 0.89571152 3.83555671 19.89961619 0.14643259 -0.10549091 -0.21944975 +N 1.54728203 6.19637768 15.66822717 -0.20375125 -0.11980967 0.53726269 +N 4.88598703 1.47473568 21.45103400 0.49463245 1.19436339 -0.52655749 +N 4.23441652 -0.88608529 17.21964499 0.04959484 -0.11847835 0.26569352 +N 0.89571152 3.83555671 23.00245181 1.62686328 -0.59808106 0.77077150 +N 0.57606297 4.28760803 17.21964499 -0.09517084 0.08625124 0.26569352 +N 3.91476797 -0.43403397 23.00245181 -0.02158845 1.73318180 0.77077150 +N 6.35776145 -0.60666770 15.66822717 -0.18087472 -0.15216196 0.53726269 +N 3.01905645 4.11497430 21.45103400 1.29093406 0.06822282 -0.52655749 +N 0.57606297 4.28760803 14.11680936 1.39117223 0.33904028 0.19629222 +N 3.91476797 -0.43403397 19.89961619 -0.05064692 0.17322160 -0.21944975 +N 0.03775374 1.92678703 13.05364745 0.11133073 0.94200865 -0.50513718 +N 3.37645874 4.28760803 18.83645427 -0.15706581 0.14850991 0.12245548 +N 2.72488829 1.92678703 23.06784328 -0.62207967 -0.43987676 1.33222531 +N 6.06359329 4.28760803 17.28503646 0.13455958 0.09514799 0.11180934 +N 1.82917678 -0.60666777 13.05364745 0.92524449 -0.20903926 -0.50513718 +N 5.16788178 1.75415323 18.83645427 0.08766121 -0.19758637 0.12245548 +P 0.00000000 3.54123150 12.77682376 -3.59119262 -1.02114156 1.78541111 +P 3.33870500 -1.18041050 18.55963059 0.00379362 -0.01898382 -0.04770062 +P 5.84273375 -1.18041050 14.22252529 1.11042552 0.25330310 -1.30027483 +P 2.50402875 3.54123150 20.00533211 0.10180140 0.08434325 0.06473625 +P 2.50402875 3.54123150 22.89673552 -4.06532598 1.67575977 -0.65532798 +P 5.84273375 -1.18041050 17.11392870 0.10893270 -0.02608256 -0.33011771 +P 4.17338125 1.18041050 22.89673552 0.22481277 -4.39141277 -0.65532798 +P 0.83467625 5.90205250 17.11392870 0.01172002 0.11139693 -0.33011771 +P 3.33870500 -1.18041050 12.77682376 -2.15980568 -3.04542843 1.78541111 +P 0.00000000 3.54123150 18.55963059 -0.01663357 0.00990460 -0.04770062 +P 0.83467625 5.90205250 14.22252529 0.60895829 0.96248488 -1.30027483 +P 4.17338125 1.18041050 20.00533211 0.11345338 0.06786486 0.06473625 +S 0.00000000 0.00000000 21.45103400 -0.00730345 -0.00516432 0.49459856 +S 3.33870500 2.36082100 15.66822717 0.01916613 0.01355250 0.00282724 +Zn 4.44097392 3.14024284 13.75904127 -0.10182622 -0.07200201 -0.95974242 +Zn 1.10226892 0.77942184 19.54184810 0.10937263 0.07733813 -0.11779328 +Zn 3.33870500 0.02255554 15.66822717 -0.08908087 0.19145024 -0.19418037 +Zn 0.00000000 4.74419754 21.45103400 0.34706947 -0.29842464 0.73160872 +Zn 1.13416724 3.14024282 15.66822717 0.15080739 -0.14780300 -0.19418037 +Zn 4.47287224 -1.58139918 21.45103400 -0.16566762 0.42669512 0.73160872 +Zn 1.10226892 0.77942184 23.36021954 0.54735773 0.38704037 -1.22978252 +Zn 4.44097392 3.14024284 17.57741272 -0.06490421 -0.04589421 -0.23845915 +46 +Lattice="6.67741 -2.360821 0.0 0.0 7.082463 0.0 0.0 0.0 35.86021962" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-289.50121756 stress="-0.0024758777393838753 -0.0011734700254590058 -0.0013068685517046838 -0.0011734700254590058 -0.0016461092277598663 -0.0009240956338888054 -0.0013068685517046838 -0.0009240956338888054 -0.004395844951528081" free_energy=-289.50121756 dataset=MAD index=192 pbc="T T T" +N 5.16788178 1.75415323 12.50000008 1.35370140 -1.06212277 -0.78700325 +N 1.82917678 -0.60666777 18.28280690 0.06781523 -0.10477532 0.06029037 +N 6.06359329 4.28760803 14.05141789 0.23628492 0.16707867 0.56735845 +N 2.72488829 1.92678703 19.83422472 0.06196866 0.04381846 0.09941323 +N 3.37645874 4.28760803 12.50000008 -0.55014512 1.63032287 -0.78700325 +N 0.03775374 1.92678703 18.28280690 -0.07617804 0.09886192 0.06029037 +N 4.23441652 -0.88608529 14.11680936 0.78337432 1.19859640 0.19629228 +N 0.89571152 3.83555671 19.89961619 0.14643256 -0.10549087 -0.21944974 +N 1.54728203 6.19637768 15.66822717 -0.20375118 -0.11980964 0.53726268 +N 4.88598703 1.47473568 21.45103400 0.49463245 1.19436338 -0.52655754 +N 4.23441652 -0.88608529 17.21964499 0.04959476 -0.11847834 0.26569345 +N 0.89571152 3.83555671 23.00245181 1.62686330 -0.59808106 0.77077151 +N 0.57606297 4.28760803 17.21964499 -0.09517086 0.08625117 0.26569345 +N 3.91476797 -0.43403397 23.00245181 -0.02158845 1.73318182 0.77077151 +N 6.35776145 -0.60666770 15.66822717 -0.18087467 -0.15216191 0.53726268 +N 3.01905645 4.11497430 21.45103400 1.29093405 0.06822283 -0.52655754 +N 0.57606297 4.28760803 14.11680936 1.39117227 0.33904027 0.19629228 +N 3.91476797 -0.43403397 19.89961619 -0.05064689 0.17322157 -0.21944974 +N 0.03775374 1.92678703 13.05364745 0.11133078 0.94200864 -0.50513718 +N 3.37645874 4.28760803 18.83645427 -0.15706579 0.14850980 0.12245534 +N 2.72488829 1.92678703 23.06784328 -0.62207964 -0.43987674 1.33222526 +N 6.06359329 4.28760803 17.28503646 0.13455955 0.09514797 0.11180932 +N 1.82917678 -0.60666777 13.05364745 0.92524450 -0.20903921 -0.50513718 +N 5.16788178 1.75415323 18.83645427 0.08766111 -0.19758632 0.12245534 +P 0.00000000 3.54123150 12.77682376 -3.59119252 -1.02114159 1.78541113 +P 3.33870500 -1.18041050 18.55963059 0.00379360 -0.01898381 -0.04770065 +P 5.84273375 -1.18041050 14.22252529 1.11042551 0.25330313 -1.30027476 +P 2.50402875 3.54123150 20.00533211 0.10180135 0.08434327 0.06473624 +P 2.50402875 3.54123150 22.89673552 -4.06532595 1.67575976 -0.65532789 +P 5.84273375 -1.18041050 17.11392870 0.10893269 -0.02608258 -0.33011772 +P 4.17338125 1.18041050 22.89673552 0.22481277 -4.39141274 -0.65532789 +P 0.83467625 5.90205250 17.11392870 0.01172000 0.11139692 -0.33011772 +P 3.33870500 -1.18041050 12.77682376 -2.15980568 -3.04542833 1.78541113 +P 0.00000000 3.54123150 18.55963059 -0.01663357 0.00990458 -0.04770065 +P 0.83467625 5.90205250 14.22252529 0.60895831 0.96248486 -1.30027476 +P 4.17338125 1.18041050 20.00533211 0.11345338 0.06786482 0.06473624 +S 0.00000000 0.00000000 21.45103400 -0.00730347 -0.00516433 0.49459857 +S 3.33870500 2.36082100 15.66822717 0.01916610 0.01355248 0.00282732 +Zn 4.44097392 3.14024284 13.75904127 -0.10182612 -0.07200194 -0.95974261 +Zn 1.10226892 0.77942184 19.54184810 0.10937262 0.07733812 -0.11779336 +Zn 3.33870500 0.02255554 15.66822717 -0.08908089 0.19145019 -0.19418034 +Zn 0.00000000 4.74419754 21.45103400 0.34706946 -0.29842469 0.73160874 +Zn 1.13416724 3.14024282 15.66822717 0.15080734 -0.14780300 -0.19418034 +Zn 4.47287224 -1.58139918 21.45103400 -0.16566767 0.42669513 0.73160874 +Zn 1.10226892 0.77942184 23.36021954 0.54735771 0.38704036 -1.22978240 +Zn 4.44097392 3.14024284 17.57741272 -0.06490423 -0.04589422 -0.23845912 +48 +Lattice="7.128909 0.0 0.0 0.0 11.696075 0.0 0.0 1.49484567 36.39148466" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-171.74342947 stress="-0.0025542410224140004 -0.00018491159848036648 0.0002092846416848676 -0.00018491159848036648 -0.0040805678631957235 0.00042594380740573095 0.0002092846416848676 0.00042594380740573095 -0.002113882168814131" free_energy=-171.74342947 dataset=MAD index=193 pbc="T T T" +Ca 6.93015929 11.14857735 14.80971920 0.18465848 -0.07089183 -0.07023582 +Ca 6.93015929 8.58458297 23.57438411 -0.01738125 -0.09849543 0.20579065 +Ca 6.93015929 5.54055609 20.65282914 0.07526703 -0.10997328 0.34956576 +Ca 6.93015929 2.49652922 17.73127417 0.05899011 -0.01457628 -0.00811892 +Ca 3.36570479 11.96336317 13.96077756 -0.15831271 -0.12481427 -0.23856478 +Ca 3.36570479 9.39936879 22.72544247 0.16506171 -0.16629295 0.19518579 +Ca 3.36570479 6.35534191 19.80388750 -0.08969403 0.09919418 -0.01290582 +Ca 3.36570479 3.31131504 16.88233253 0.01910745 0.01997020 -0.04571353 +Ca 0.19874971 10.68136598 18.34311001 -0.04610107 0.04382539 0.00009670 +Ca 0.19874971 7.63733910 15.42155504 -0.10362416 0.09624562 -0.36517812 +Ca 0.19874971 4.59331223 12.50000007 -0.25325994 0.34957212 -0.07934001 +Ca 0.19874971 2.02931785 21.26466498 -0.01874735 0.14306684 0.37857310 +Ca 3.76320421 9.86658016 19.19205166 -0.00727454 -0.06681747 -0.03822598 +Ca 3.76320421 6.82255328 16.27049669 0.09915437 -0.17850164 0.08784106 +Ca 3.76320421 3.77852641 13.34894172 0.16697154 0.36700223 -0.01820758 +Ca 3.76320421 1.21453203 22.11360663 -0.10098987 0.06329119 0.60416972 +In 6.05895101 7.70502765 18.39762300 -0.05790302 -0.07093478 -0.05540507 +In 6.05895101 4.66100076 15.47606767 -0.14181468 0.04753610 -0.22006825 +In 6.05895101 1.61697389 12.55451270 0.18991296 0.16881829 0.00787778 +In 6.05895101 10.74905452 21.31917797 -0.22048483 0.03408571 0.17013240 +In 2.49449651 9.79889163 16.21598406 -0.20401580 0.02097028 -0.07347444 +In 2.49449651 6.75486475 13.29442909 0.31650620 0.27602710 -0.26944677 +In 2.49449651 4.19087037 22.05909400 -0.09707972 -0.03696921 0.80394983 +In 2.49449651 1.14684350 19.13753903 -0.09277388 0.03762431 0.09442611 +In 1.06995799 2.42884069 14.75520658 0.05412278 -0.10733350 -0.25024394 +In 1.06995799 11.56092131 23.51987149 -0.18409897 0.52772461 0.52746682 +In 1.06995799 8.51689444 20.59831652 0.11818578 -0.09574456 0.19717313 +In 1.06995799 5.47286756 17.67676155 0.04084337 -0.00376459 0.07734251 +In 4.63441249 12.03105170 16.93684515 0.07966611 -0.00409278 -0.06462848 +In 4.63441249 8.98702482 14.01529018 -0.09758251 -0.20429568 -0.52701770 +In 4.63441249 6.42303046 22.77995545 -0.28755733 -0.27474239 0.16675672 +In 4.63441249 3.37900359 19.85840048 0.15595070 0.01800092 0.10601732 +Ni 5.14478884 9.44222966 16.58759716 0.15090061 0.01651392 -0.02723901 +Ni 5.14478884 6.39820278 13.66604219 -0.14913397 -0.17881561 0.31120435 +Ni 5.14478884 3.83420840 22.43070710 -0.09650202 0.31629117 -0.28581754 +Ni 5.14478884 12.48625653 19.50915213 0.09762209 -0.01773439 0.02349694 +Ni 1.58033434 8.06168960 18.02600953 0.07050683 0.07591220 0.04826790 +Ni 1.58033434 5.01766273 15.10445456 0.05075631 -0.10810463 -0.29547899 +Ni 1.58033434 2.45366835 23.86911947 0.03141552 -0.26610331 -0.84067713 +Ni 1.58033434 11.10571648 20.94756450 0.16444761 -0.05362429 -0.07322903 +Ni 1.98412016 0.69163867 16.56523205 -0.11091492 0.01807453 -0.05868449 +Ni 1.98412016 9.34368679 13.64367708 0.26764216 -0.33036471 0.38684986 +Ni 1.98412016 6.77969242 22.40834199 0.12663385 0.15023582 -0.36348968 +Ni 1.98412016 3.73566554 19.48678702 -0.10005942 0.05882270 -0.02518237 +Ni 5.54857466 2.07217872 15.12681968 -0.29439977 -0.11815060 -0.08020864 +Ni 5.54857466 11.20425934 23.89148459 0.41274733 -0.17025702 -0.57069770 +Ni 5.54857466 8.16023247 20.96992962 -0.07072012 -0.00695902 0.21306436 +Ni 5.54857466 5.11620559 18.04837465 -0.09664502 -0.07045120 0.00223100 +20 +Lattice="5.829264 0.0 0.0 0.0 5.829264 0.0 0.0 0.0 31.34390507" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-82.3405848 stress="-0.0004318011703694435 -0.0 -0.0 -0.0 -0.0004318011703694435 -0.0 -0.0 -0.0 -0.001974783085038511" free_energy=-82.3405848 dataset=MAD index=194 pbc="T T T" +Cu 2.91463200 2.91463200 14.72199306 0.00000000 0.00000000 0.20589297 +Cu 0.00000000 0.00000000 18.84390495 0.00000000 -0.00000000 -0.82491312 +F 1.57118642 1.57118642 14.72199306 -0.17648395 -0.17648395 -0.03977154 +F 4.48581842 4.48581842 18.84390495 0.23198238 0.23198238 0.14652554 +F 1.57118642 4.25807758 14.72199306 -0.17648395 0.17648395 -0.03977154 +F 4.48581842 1.34344558 18.84390495 0.23198238 -0.23198238 0.14652554 +F 2.91463200 2.91463200 16.62191201 0.00000000 0.00000000 0.19611575 +F 0.00000000 0.00000000 12.50000012 0.00000000 0.00000000 -0.36350834 +F 0.00000000 0.00000000 16.94398600 0.00000000 0.00000000 -0.00210394 +F 2.91463200 2.91463200 12.82207410 0.00000000 0.00000000 -0.79868296 +F 4.25807758 1.57118642 14.72199306 0.17648395 -0.17648395 -0.03977154 +F 1.34344558 4.48581842 18.84390495 -0.23198238 0.23198238 0.14652554 +F 4.25807758 4.25807758 14.72199306 0.17648395 0.17648395 -0.03977154 +F 1.34344558 1.34344558 18.84390495 -0.23198238 -0.23198238 0.14652554 +K 0.00000000 2.91463200 16.78294916 0.00000000 -0.00000000 0.22986736 +K 2.91463200 0.00000000 12.66103695 0.00000000 -0.00000000 0.30892932 +K 2.91463200 0.00000000 16.78294916 0.00000000 -0.00000000 0.22986736 +K 0.00000000 2.91463200 12.66103695 0.00000000 0.00000000 0.30892932 +Na 0.00000000 0.00000000 14.72199306 0.00000000 -0.00000000 -0.29820077 +Na 2.91463200 2.91463200 18.84390495 0.00000000 0.00000000 0.38079108 +40 +Lattice="3.731505 0.652671 0.0 0.0 32.980107 0.0 -1.70755251 9.76255564 31.17682262" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-103.74417409 stress="0.00022235725785470158 -0.00018195929600722335 -2.5207264589739293e-05 -0.00018195929600722335 0.0012308436563100798 0.00014411709483359354 -2.5207264589739293e-05 0.00014411709483359354 -0.0003128556386933892" free_energy=-103.74417409 dataset=MAD index=195 pbc="T T T" +S -0.28474037 34.60804604 15.41933129 -0.04049127 0.23150018 -1.12724887 +S 1.40977563 35.91338848 18.54580012 0.04360640 -0.24931006 -0.38431791 +S 2.09133307 21.02336414 12.91849057 0.00747776 -0.04275251 0.40533968 +S 0.05434408 21.67603559 16.04495940 -0.00147676 0.00844304 0.34037098 +S -0.11568315 11.65476014 15.73125042 -0.01175763 0.06722165 0.29418170 +S 1.92130584 11.00208870 12.60478159 0.02767272 -0.15821279 0.33836015 +S 2.65560611 28.79062443 16.25454247 -0.02738459 0.15656538 0.21547702 +S 0.96109010 27.48528199 13.12807365 0.04676739 -0.26738239 0.41197628 +S 0.79077240 17.46566760 12.81382873 0.00510014 -0.02915899 0.42771074 +S 2.48528841 18.77101004 15.94029756 0.00014572 -0.00083318 0.34638250 +S 2.31519632 8.75010544 15.62646886 -0.05895549 0.33706505 0.72433518 +S 0.62068031 7.44476300 12.50000003 -0.04337288 0.24797491 0.46516787 +S 2.70900739 6.49857604 18.64801022 -0.13457973 0.76943023 0.35752750 +S 1.01449140 5.19323349 15.52154108 0.06960072 -0.39792680 -1.27118959 +S 0.33746492 31.05072307 14.27239242 -0.03838814 0.21947591 -0.57690949 +S 2.03198091 32.35606561 17.39886156 -0.01399437 0.08000968 0.82020362 +S 1.35495328 25.23345486 16.14971072 -0.00457177 0.02613803 0.33994935 +S -0.33956273 23.92811242 13.02324189 -0.01624986 0.09290501 0.43621869 +S -0.50967224 13.90730720 12.70938108 -0.01016826 0.05813478 0.39892948 +S 1.18484377 15.21264965 15.83584990 0.00418419 -0.02392222 0.33695271 +Zn 0.63357176 7.37105875 14.81872477 -0.02943791 0.16830499 -1.08532132 +Zn 2.32808775 8.67640129 17.94519391 0.14886435 -0.85109947 -0.28190233 +Zn -0.66644260 36.79034566 14.71507088 -0.06118769 0.34982717 1.08321301 +Zn 1.02807339 38.09568821 17.84154002 0.06106277 -0.34911320 0.73690324 +Zn 1.36786696 25.15962333 18.46847661 -0.00686310 0.03923824 0.23619083 +Zn -0.32664903 23.85428078 15.34200747 -0.00490465 0.02804141 -1.01480687 +Zn -0.49668129 13.83303419 15.02828945 -0.00449577 0.02570372 -0.96717623 +Zn 1.19783472 15.13837664 18.15475828 -0.00402657 0.02302098 0.21206521 +Zn 2.27394249 30.97270330 15.55035376 0.00631858 -0.03612501 -0.66385456 +Zn 0.23695350 31.62537475 18.67682259 0.08056414 -0.46060791 -0.27555847 +Zn 0.06725698 21.60220869 18.36372374 0.00556603 -0.03182258 0.22303551 +Zn 2.10424597 20.94953724 15.23725491 -0.00326388 0.01866063 -0.97501241 +Zn 1.93419712 10.92838563 14.92350602 -0.00627274 0.03586313 -1.00406439 +Zn -0.10279187 11.58105708 18.04997485 0.03656197 -0.20903513 0.19709652 +Zn -0.04333641 33.22787200 13.56979435 0.13540284 -0.77413635 0.70129562 +Zn 1.65117959 34.53321454 16.69626349 -0.15159380 0.86670439 1.01857627 +Zn 0.97412644 27.41074937 15.44706557 0.01276290 -0.07296895 -1.03924396 +Zn 2.66864243 28.71609191 18.57353471 -0.01589116 0.09085422 0.37082600 +Zn 2.49830023 18.69661728 18.25924459 -0.00132566 0.00757917 0.21899957 +Zn 0.80378423 17.39127474 15.13277545 -0.00100494 0.00574563 -0.99067886 +56 +Lattice="5.457612 1.663573 0.0 0.0 9.784062 0.0 2.18754293 -7.17657862 43.61069294" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-248.18066471 stress="-0.009937227489969377 -0.0006643921251756166 8.303225017325132e-05 -0.0006643921251756166 -0.00796010269681249 -0.00027239999281856954 8.303225017325132e-05 -0.00027239999281856954 -0.009650019741443977" free_energy=-248.18066471 dataset=MAD index=196 pbc="T T T" +Ag 1.56443904 4.65167410 15.64531952 -0.02356041 -0.00011468 0.02391426 +Ag 4.03970232 6.31524721 18.36232108 0.01069076 0.00582734 0.12434673 +Ag 1.05735362 -3.46881485 21.07932307 -0.00607788 0.01617525 0.12578672 +Ag 3.53261690 -1.80524184 23.79632462 -0.01388201 0.00218193 0.12114206 +Ag 6.00788021 -0.14166880 26.51332662 -0.05695644 -0.08646525 0.15391105 +Ag 3.02553149 -0.14166879 29.23032817 0.02065643 -0.00048429 0.97710486 +Ag 4.54678773 4.65167416 12.92831753 0.31928465 -0.28238900 -0.67183512 +Ag 1.81798173 3.81988766 12.92831753 -0.10747865 -0.41247371 -0.67183512 +Ag 4.29324504 5.48346060 15.64531952 0.01961843 0.01304696 0.02391426 +Ag 1.31089632 5.48346071 18.36232108 -0.01212355 -0.00112685 0.12434673 +Ag 3.78615962 -2.63702835 21.07932307 -0.00397820 0.01681527 0.12578672 +Ag 6.26142290 -0.97345534 23.79632462 0.01030457 0.00955441 0.12114206 +Ag 3.27907421 -0.97345530 26.51332662 0.09550306 -0.03999300 0.15391105 +Ag 5.75433749 0.69011771 29.23032817 -0.01687412 -0.01192424 0.97710486 +F 5.78441941 0.59142964 14.28681852 0.01124311 0.04292533 -0.72784152 +F 2.80207072 0.59142968 17.00382052 -0.04224860 -0.02203039 -0.21432520 +F 5.27733400 2.25500269 19.72082207 0.00332789 0.01940301 -0.15935362 +F 2.29498525 2.25500261 22.43782406 -0.01247627 0.02130143 -0.16772785 +F 4.77024853 3.91857562 25.15482562 0.02124184 0.00608107 -0.21811000 +F 1.78789983 3.91857566 27.87182761 -0.04943436 -0.11037246 -0.53991154 +F 4.26316311 -4.20191332 30.58882917 0.07312989 -0.26199335 -0.79889443 +F 1.53435711 -5.03369982 30.58882917 0.08544587 -0.25823923 -0.79889443 +F 3.05561341 -0.24035686 14.28681852 -0.03327547 0.02935531 -0.72784152 +F 5.53087672 1.42321618 17.00382052 0.04735382 0.00528195 -0.21432520 +F 2.54852800 1.42321619 19.72082207 -0.01358517 0.01424762 -0.15935362 +F 5.02379125 3.08678911 22.43782406 -0.00152712 0.02463891 -0.16772785 +F 2.04144253 3.08678912 25.15482562 -0.02102217 -0.00680172 -0.21811000 +F 4.51670583 4.75036216 27.87182761 0.10259556 -0.06403115 -0.53991154 +S 5.30898726 7.04319021 13.76495509 -0.25136847 0.82465366 -0.45885600 +S 2.32663854 7.04319032 16.48195665 -0.10408415 0.34146437 -0.48619463 +S 4.80190184 -1.07729874 19.19895864 -0.07409904 0.24309351 -0.37769284 +S 1.81955312 -1.07729873 21.91596020 -0.07479129 0.24536455 -0.36245999 +S 4.29481643 0.58627422 24.63296219 -0.07929149 0.26012817 -0.38792024 +S 6.77007971 2.24984733 27.34996374 0.00566206 -0.01857527 -0.23200305 +S 3.78773096 2.24984725 30.06696573 0.30792411 -1.01019327 -0.41459193 +S 3.53104553 3.09194448 14.80868239 0.18082455 -0.59322326 0.19303300 +S 6.00630882 4.75551759 17.52568395 0.09355328 -0.30691617 -0.15391108 +S 3.02396012 4.75551753 20.24268594 0.08747027 -0.28695990 -0.18760925 +S 5.49922340 6.41909054 22.95968750 0.08893554 -0.29176695 -0.19752608 +S 2.51687471 -3.36497152 25.67668949 0.05744030 -0.18844190 -0.27901105 +S 4.99213799 -1.70139841 28.39369104 -0.12337903 0.40476424 -0.18046659 +S 2.00978924 -1.70139849 31.11069304 -0.19520423 0.64039808 -0.85951084 +Sr 1.17422987 1.03978540 15.21700190 -0.14278879 0.46844098 0.48090855 +Sr 3.64949315 2.70335851 17.93400345 -0.05533753 0.18154343 0.22487390 +Sr 6.12475646 4.36693145 20.65100544 -0.04674747 0.15336238 0.25200681 +Sr 3.14240774 4.36693146 23.36800700 -0.04567372 0.14983977 0.28334001 +Sr 5.61767104 6.03050440 26.08500899 -0.01653346 0.05424059 0.46676675 +Sr 2.63532232 -3.75355749 28.80201055 0.20990657 -0.68863145 2.00428283 +Sr 4.15657862 1.03978548 12.49999990 -0.22652130 0.74313861 0.31577870 +Sr 2.20819090 7.43177636 13.35663515 0.20799571 -0.68236253 0.59689399 +Sr 4.68345420 -0.68871270 16.07363714 0.10711455 -0.35140607 0.60069080 +Sr 1.70110548 -0.68871259 18.79063870 0.05450840 -0.17882337 0.40088499 +Sr 4.17636879 0.97486035 21.50764069 0.05528723 -0.18137842 0.36672598 +Sr 6.65163209 2.63843329 24.22464268 0.04399281 -0.14432531 0.31069320 +Sr 3.66928337 2.63843340 26.94164424 -0.02749406 0.09019857 0.54564658 +Sr 6.14454662 4.30200633 29.65864623 -0.44319680 1.45397648 1.47881468 +46 +Lattice="6.67741 -2.360821 0.0 0.0 7.082463 0.0 0.0 0.0 35.86021962" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-289.50121756 stress="-0.00247587556109719 -0.001173469975526933 -0.0013068685392216655 -0.001173469975526933 -0.0016461070744392178 -0.0009240956276472962 -0.0013068685392216655 -0.0009240956276472962 -0.00439584245492443" free_energy=-289.50121756 dataset=MAD index=197 pbc="T T T" +N 5.16788178 1.75415323 12.50000008 1.35370145 -1.06212278 -0.78700329 +N 1.82917678 -0.60666777 18.28280690 0.06781524 -0.10477544 0.06029034 +N 6.06359329 4.28760803 14.05141789 0.23628491 0.16707867 0.56735839 +N 2.72488829 1.92678703 19.83422472 0.06196874 0.04381852 0.09941331 +N 3.37645874 4.28760803 12.50000008 -0.55014512 1.63032292 -0.78700329 +N 0.03775374 1.92678703 18.28280690 -0.07617815 0.09886197 0.06029034 +N 4.23441652 -0.88608529 14.11680936 0.78337431 1.19859637 0.19629222 +N 0.89571152 3.83555671 19.89961619 0.14643259 -0.10549091 -0.21944975 +N 1.54728203 6.19637768 15.66822717 -0.20375125 -0.11980967 0.53726269 +N 4.88598703 1.47473568 21.45103400 0.49463245 1.19436339 -0.52655749 +N 4.23441652 -0.88608529 17.21964499 0.04959484 -0.11847835 0.26569352 +N 0.89571152 3.83555671 23.00245181 1.62686328 -0.59808106 0.77077150 +N 0.57606297 4.28760803 17.21964499 -0.09517084 0.08625124 0.26569352 +N 3.91476797 -0.43403397 23.00245181 -0.02158845 1.73318180 0.77077150 +N 6.35776145 -0.60666770 15.66822717 -0.18087472 -0.15216196 0.53726269 +N 3.01905645 4.11497430 21.45103400 1.29093406 0.06822282 -0.52655749 +N 0.57606297 4.28760803 14.11680936 1.39117223 0.33904028 0.19629222 +N 3.91476797 -0.43403397 19.89961619 -0.05064692 0.17322160 -0.21944975 +N 0.03775374 1.92678703 13.05364745 0.11133073 0.94200865 -0.50513718 +N 3.37645874 4.28760803 18.83645427 -0.15706581 0.14850991 0.12245548 +N 2.72488829 1.92678703 23.06784328 -0.62207967 -0.43987676 1.33222531 +N 6.06359329 4.28760803 17.28503646 0.13455958 0.09514799 0.11180934 +N 1.82917678 -0.60666777 13.05364745 0.92524449 -0.20903926 -0.50513718 +N 5.16788178 1.75415323 18.83645427 0.08766121 -0.19758637 0.12245548 +P 0.00000000 3.54123150 12.77682376 -3.59119262 -1.02114156 1.78541111 +P 3.33870500 -1.18041050 18.55963059 0.00379362 -0.01898382 -0.04770062 +P 5.84273375 -1.18041050 14.22252529 1.11042552 0.25330310 -1.30027483 +P 2.50402875 3.54123150 20.00533211 0.10180140 0.08434325 0.06473625 +P 2.50402875 3.54123150 22.89673552 -4.06532598 1.67575977 -0.65532798 +P 5.84273375 -1.18041050 17.11392870 0.10893270 -0.02608256 -0.33011771 +P 4.17338125 1.18041050 22.89673552 0.22481277 -4.39141277 -0.65532798 +P 0.83467625 5.90205250 17.11392870 0.01172002 0.11139693 -0.33011771 +P 3.33870500 -1.18041050 12.77682376 -2.15980568 -3.04542843 1.78541111 +P 0.00000000 3.54123150 18.55963059 -0.01663357 0.00990460 -0.04770062 +P 0.83467625 5.90205250 14.22252529 0.60895829 0.96248488 -1.30027483 +P 4.17338125 1.18041050 20.00533211 0.11345338 0.06786486 0.06473625 +S 0.00000000 0.00000000 21.45103400 -0.00730345 -0.00516432 0.49459856 +S 3.33870500 2.36082100 15.66822717 0.01916613 0.01355250 0.00282724 +Zn 4.44097392 3.14024284 13.75904127 -0.10182622 -0.07200201 -0.95974242 +Zn 1.10226892 0.77942184 19.54184810 0.10937263 0.07733813 -0.11779328 +Zn 3.33870500 0.02255554 15.66822717 -0.08908087 0.19145024 -0.19418037 +Zn 0.00000000 4.74419754 21.45103400 0.34706947 -0.29842464 0.73160872 +Zn 1.13416724 3.14024282 15.66822717 0.15080739 -0.14780300 -0.19418037 +Zn 4.47287224 -1.58139918 21.45103400 -0.16566762 0.42669512 0.73160872 +Zn 1.10226892 0.77942184 23.36021954 0.54735773 0.38704037 -1.22978252 +Zn 4.44097392 3.14024284 17.57741272 -0.06490421 -0.04589421 -0.23845915 +46 +Lattice="6.67741 -2.360821 0.0 0.0 7.082463 0.0 0.0 0.0 35.86021962" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-289.50121756 stress="-0.0024758777393838753 -0.0011734700254590058 -0.0013068685517046838 -0.0011734700254590058 -0.0016461092277598663 -0.0009240956338888054 -0.0013068685517046838 -0.0009240956338888054 -0.004395844951528081" free_energy=-289.50121756 dataset=MAD index=198 pbc="T T T" +N 5.16788178 1.75415323 12.50000008 1.35370140 -1.06212277 -0.78700325 +N 1.82917678 -0.60666777 18.28280690 0.06781523 -0.10477532 0.06029037 +N 6.06359329 4.28760803 14.05141789 0.23628492 0.16707867 0.56735845 +N 2.72488829 1.92678703 19.83422472 0.06196866 0.04381846 0.09941323 +N 3.37645874 4.28760803 12.50000008 -0.55014512 1.63032287 -0.78700325 +N 0.03775374 1.92678703 18.28280690 -0.07617804 0.09886192 0.06029037 +N 4.23441652 -0.88608529 14.11680936 0.78337432 1.19859640 0.19629228 +N 0.89571152 3.83555671 19.89961619 0.14643256 -0.10549087 -0.21944974 +N 1.54728203 6.19637768 15.66822717 -0.20375118 -0.11980964 0.53726268 +N 4.88598703 1.47473568 21.45103400 0.49463245 1.19436338 -0.52655754 +N 4.23441652 -0.88608529 17.21964499 0.04959476 -0.11847834 0.26569345 +N 0.89571152 3.83555671 23.00245181 1.62686330 -0.59808106 0.77077151 +N 0.57606297 4.28760803 17.21964499 -0.09517086 0.08625117 0.26569345 +N 3.91476797 -0.43403397 23.00245181 -0.02158845 1.73318182 0.77077151 +N 6.35776145 -0.60666770 15.66822717 -0.18087467 -0.15216191 0.53726268 +N 3.01905645 4.11497430 21.45103400 1.29093405 0.06822283 -0.52655754 +N 0.57606297 4.28760803 14.11680936 1.39117227 0.33904027 0.19629228 +N 3.91476797 -0.43403397 19.89961619 -0.05064689 0.17322157 -0.21944974 +N 0.03775374 1.92678703 13.05364745 0.11133078 0.94200864 -0.50513718 +N 3.37645874 4.28760803 18.83645427 -0.15706579 0.14850980 0.12245534 +N 2.72488829 1.92678703 23.06784328 -0.62207964 -0.43987674 1.33222526 +N 6.06359329 4.28760803 17.28503646 0.13455955 0.09514797 0.11180932 +N 1.82917678 -0.60666777 13.05364745 0.92524450 -0.20903921 -0.50513718 +N 5.16788178 1.75415323 18.83645427 0.08766111 -0.19758632 0.12245534 +P 0.00000000 3.54123150 12.77682376 -3.59119252 -1.02114159 1.78541113 +P 3.33870500 -1.18041050 18.55963059 0.00379360 -0.01898381 -0.04770065 +P 5.84273375 -1.18041050 14.22252529 1.11042551 0.25330313 -1.30027476 +P 2.50402875 3.54123150 20.00533211 0.10180135 0.08434327 0.06473624 +P 2.50402875 3.54123150 22.89673552 -4.06532595 1.67575976 -0.65532789 +P 5.84273375 -1.18041050 17.11392870 0.10893269 -0.02608258 -0.33011772 +P 4.17338125 1.18041050 22.89673552 0.22481277 -4.39141274 -0.65532789 +P 0.83467625 5.90205250 17.11392870 0.01172000 0.11139692 -0.33011772 +P 3.33870500 -1.18041050 12.77682376 -2.15980568 -3.04542833 1.78541113 +P 0.00000000 3.54123150 18.55963059 -0.01663357 0.00990458 -0.04770065 +P 0.83467625 5.90205250 14.22252529 0.60895831 0.96248486 -1.30027476 +P 4.17338125 1.18041050 20.00533211 0.11345338 0.06786482 0.06473624 +S 0.00000000 0.00000000 21.45103400 -0.00730347 -0.00516433 0.49459857 +S 3.33870500 2.36082100 15.66822717 0.01916610 0.01355248 0.00282732 +Zn 4.44097392 3.14024284 13.75904127 -0.10182612 -0.07200194 -0.95974261 +Zn 1.10226892 0.77942184 19.54184810 0.10937262 0.07733812 -0.11779336 +Zn 3.33870500 0.02255554 15.66822717 -0.08908089 0.19145019 -0.19418034 +Zn 0.00000000 4.74419754 21.45103400 0.34706946 -0.29842469 0.73160874 +Zn 1.13416724 3.14024282 15.66822717 0.15080734 -0.14780300 -0.19418034 +Zn 4.47287224 -1.58139918 21.45103400 -0.16566767 0.42669513 0.73160874 +Zn 1.10226892 0.77942184 23.36021954 0.54735771 0.38704036 -1.22978240 +Zn 4.44097392 3.14024284 17.57741272 -0.06490423 -0.04589422 -0.23845912 +40 +Lattice="7.990104 0.028286 0.0 0.0 7.9611 0.0 1.65900491 -0.11336729 31.98048744" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-270.73345475 stress="-0.0005325735995161015 -0.00032400532704115716 0.00033465664336824156 -0.00032400532704115716 -0.001494874590545517 0.0006224262650281709 0.00033465664336824156 0.0006224262650281709 -0.003021203522232797" free_energy=-270.73345475 dataset=MAD index=199 pbc="T T T" +Ca 6.34522829 1.90473684 12.63581391 -1.46132443 0.37751807 1.31998068 +Ca 2.55714346 1.87645084 16.62550124 0.15992489 0.01870037 0.54459935 +Ca 2.84419063 5.87114384 13.10486532 -0.48456873 -0.00760082 -0.31905172 +Ca 7.04620979 5.87114384 17.09455266 -0.01528350 0.14628387 0.70964744 +Ca 2.47912748 2.01333274 12.50000014 1.05865583 0.26439384 0.82771933 +Ca 6.68114665 2.01333274 16.48968747 -0.14223186 -0.04928769 0.63162963 +Ca 6.96819380 6.00802574 12.96905123 1.42895558 0.15794367 0.65242025 +Ca 3.18010897 5.97973974 16.95873856 -0.02030146 -0.05702243 0.33119931 +Ca 4.96963579 -0.05245471 18.78696357 0.41764644 0.36732937 0.83921991 +Ca 0.76761663 -0.05245471 14.79727624 0.33951633 -0.31654545 -0.72673710 +Ca 4.76266863 3.94223829 14.79727624 -0.44158651 -0.23122398 -0.87676798 +Ca 0.97458379 3.91395229 18.78696357 -0.24996684 -0.73057215 1.23117319 +O 5.65135737 2.13526305 18.54147751 -0.86829038 0.50735017 0.49800035 +O 1.44933820 2.13526305 14.55179018 0.15489084 -0.72427376 -0.40245779 +O 4.97250790 6.12995605 14.10375250 0.53277969 -0.65043390 -0.58749594 +O 1.18442307 6.10167005 18.09343984 0.53479875 -0.74310878 0.42941198 +O 8.75484852 1.75452054 19.48048730 0.70241138 -2.09747824 -0.15723279 +O 4.55282935 1.75452054 15.49079997 0.06445813 0.40051057 0.24228463 +O 8.07599906 5.74921354 15.04276230 -0.62130541 0.53237399 -0.09547848 +O 4.28791422 5.72092754 19.03244963 0.04136448 -0.84708316 0.54915610 +O 3.17353686 3.33536200 18.35611957 0.27025917 0.48309581 0.42035065 +O 6.96162169 3.36364800 14.36643223 -0.90251612 -0.56857926 -0.75500185 +O 1.08396342 7.33005500 12.57895580 -0.66526097 0.40742624 0.08803622 +O 5.28598258 7.33005500 16.56864314 0.29598904 -0.18031150 0.57605420 +O 4.23935467 0.55442159 13.02590934 0.39635324 0.14885934 -0.85441361 +O 8.44137384 0.55442159 17.01559667 0.23410931 -0.31369312 0.37639488 +O 2.56371557 4.52082859 15.22812024 0.27671069 0.18414570 0.22503452 +O 6.76573473 4.52082859 19.21780758 -1.44560785 -0.51337983 -0.04380430 +O 4.21411981 3.54316635 12.65046161 0.32112804 -0.47910732 -0.57417463 +O 8.41613898 3.54316635 16.64014895 -0.13780933 -0.15301623 0.78546338 +O 2.93996658 7.50957335 15.23387097 -0.35992443 -0.13195823 0.15134150 +O 7.14198575 7.50957335 19.22355831 1.55754391 -0.44147175 -0.14907277 +O 2.79728586 0.34661724 18.35036915 0.38781510 -1.02170785 0.15418994 +O 6.58537069 0.37490324 14.36068182 0.99097796 0.44900447 -0.82855125 +O 1.10919829 4.34131024 12.95440385 -0.50624965 -0.51616382 -1.03471905 +O 5.31121746 4.34131024 16.94409118 -0.14617798 -0.19556485 0.58710423 +W 0.76761663 3.92809529 14.79727624 0.98499771 0.61405874 -0.48770591 +W 4.96963579 3.92809529 18.78696357 2.10919382 0.81545181 -2.80556490 +W 4.76266863 -0.03831171 14.79727624 -1.18606533 0.49419087 -0.05076547 +W 0.97458379 -0.06659771 18.78696357 -3.60600956 4.60094721 -1.42141616 +46 +Lattice="7.602824 -2.688004 0.0 0.0 8.064012 0.0 0.0 0.0 36.52241738" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-311.23179949 stress="-0.0012999737063695393 0.0010190288129312342 0.0002046968890584875 0.0010190288129312342 -0.0020205356375650844 0.00014474255022158916 0.0002046968890584875 0.00014474255022158916 -0.0024831018680159735" free_energy=-311.23179949 dataset=MAD index=200 pbc="T T T" +Al 2.85105900 4.03200600 12.50000005 -0.82941952 0.32732527 1.59002293 +Al 6.65247100 -1.34400200 19.08423844 -0.01109593 0.00094612 0.43383470 +Al 0.95035300 6.72001000 15.79211943 0.02001082 -0.16426785 0.48295049 +Al 4.75176500 1.34400200 22.37635782 0.10400903 0.23637979 1.22015954 +Al 4.75176500 1.34400200 12.50000005 0.03213208 -0.89109259 1.59002293 +Al 0.95035300 6.72001000 19.08423844 -0.00280663 -0.01077672 0.43383470 +Al 0.00000000 4.03200600 14.14605956 0.32811538 0.31111105 -0.51015702 +Al 3.80141200 -1.34400200 20.73029795 -0.01208949 -0.09273087 0.46654166 +Al 6.65247100 -1.34400200 15.79211943 -0.14820295 0.07362233 0.48295049 +Al 2.85105900 4.03200600 22.37635782 0.25753070 0.01926738 1.22015954 +Al 3.80141200 -1.34400200 14.14605956 0.40269013 0.20564644 -0.51015702 +Al 0.00000000 4.03200600 20.73029795 -0.09145734 0.01951221 0.46654166 +O 7.20474804 5.09452581 15.42230293 0.11857465 0.08384493 -0.34992784 +O 3.40333604 2.40652181 22.00654132 -0.12378560 -0.08752963 -0.56900044 +O 3.84554381 5.09452584 13.48286541 -0.46878456 -0.63275234 -0.67668635 +O 0.04413181 2.40652184 20.06710417 -0.09553079 -0.03900499 -0.35958268 +O 1.56194256 6.69953846 17.43817894 -0.08666148 0.00244201 -0.43672536 +O 5.36335456 1.32353046 24.02241733 0.67774786 -0.39490877 0.23293007 +O 4.92114672 -1.36447354 19.37761608 0.11207982 0.04221826 -0.29344382 +O 1.11973472 4.01153446 12.79337769 1.21631169 -0.27921346 -0.58991044 +O 6.08501332 1.92743792 13.48286541 -0.75282619 -0.23105684 -0.67668635 +O 2.28360132 -0.76056608 20.06710417 -0.06861786 -0.07706562 -0.35958268 +O 4.92114672 -1.36447354 15.49874142 0.00687287 -0.14010602 -0.29062480 +O 1.11973472 4.01153446 22.08297982 -0.40496995 0.00756518 -0.36857726 +O 6.83703343 -0.76056603 17.43817894 -0.02658481 -0.08251922 -0.43672536 +O 3.03562143 4.61544197 24.02241733 -0.14640764 0.77062302 0.23293007 +O 0.35394415 5.09452579 15.49874142 -0.12980228 0.05318181 -0.29062480 +O 4.15535615 -0.28148221 22.08297982 -0.12785747 -0.38433103 -0.36857726 +O 3.40333604 2.40652181 12.86981619 0.04130122 0.02920437 -0.65905331 +O 7.20474804 5.09452581 19.45405495 0.08195128 0.05794830 -0.24221739 +O 2.28360132 -0.76056608 14.80925370 -0.14864690 0.18515743 -0.32234195 +O 6.08501332 1.92743792 21.39349209 0.29443080 0.09934102 -0.60440256 +O 0.35394415 5.09452579 19.37761608 0.07716370 0.09159711 -0.29344382 +O 4.15535615 -0.28148221 12.79337769 0.14219224 1.23982073 -0.58991044 +O 0.04413181 2.40652184 14.80925370 0.12501915 -0.20186477 -0.32234195 +O 3.84554381 5.09452584 21.39349209 0.19180322 0.24447833 -0.60440256 +Se 0.00000000 0.00000000 24.02241733 -0.13226820 -0.09352773 -0.06208346 +Se 3.80141200 2.68800400 17.43817894 -0.00881026 -0.00622980 -0.35494867 +Sr 5.24405987 3.70811001 14.93943968 -0.07800332 -0.05515667 0.48761620 +Sr 1.44264787 1.02010601 21.52367808 0.15038259 0.10633654 0.42113048 +Sr 3.80141200 -0.37231396 17.43817894 0.02342164 0.14897639 0.41785014 +Sr 0.00000000 5.00369404 24.02241733 -0.18584705 -0.34052892 -0.12054072 +Sr 0.91611634 3.70810999 17.43817894 0.14826351 -0.02757667 0.41785014 +Sr 4.71752834 -1.66789801 24.02241733 -0.38300279 -0.06170863 -0.12054072 +Sr 1.44264787 1.02010601 13.35267980 0.07082859 0.05008337 0.45650072 +Sr 5.24405987 3.70811001 19.93691819 -0.15935396 -0.11268026 0.32939056 +42 +Lattice="7.222055 -0.741746 0.0 0.0 7.260045 0.0 9.39861994 -10.41335262 36.84882529" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-300.59416785 stress="-0.007470131385404873 0.001138602671089482 -0.0007058851348331946 0.001138602671089482 -0.005692540467508487 0.000576051590079475 -0.0007058851348331946 0.000576051590079475 -0.007276439050882449" free_energy=-300.59416785 dataset=MAD index=201 pbc="T T T" +Sb 5.02212745 -3.53034898 13.64871498 0.17872806 -0.02504433 -0.79067113 +Sb 10.90524910 -2.78860262 17.83762348 -0.01591446 -0.15621308 0.03752686 +Sb 9.56631584 -1.30511037 22.02653234 -0.07784821 -0.19813457 0.51245195 +Sb 7.33982869 1.16176202 12.72783888 0.21046510 0.15465857 -0.45749323 +Sb 6.00089527 -4.61479055 16.91674738 -0.05369882 0.00089171 -0.12689917 +Sb 11.88401701 -3.87304430 21.10565625 -0.16773376 0.00020240 0.04730306 +Sb 9.55136129 1.90350832 15.74316904 0.16773376 -0.00020240 -0.04730306 +Sb 8.21242796 -3.87304435 19.93207791 0.05369882 -0.00089171 0.12689917 +Sb 6.87349461 -2.38955200 24.12098641 -0.21046510 -0.15465857 0.45749323 +Sb 9.19119578 -4.95748592 23.20011031 -0.17872806 0.02504433 0.79067113 +Sb 4.64700746 0.07732039 14.82229295 0.07784821 0.19813457 -0.51245195 +Sb 10.53012920 0.81906664 19.01120181 0.01591446 0.15621308 -0.03752686 +Si 12.65505001 -6.76132061 23.66054855 -0.14728687 0.39067010 1.85623782 +Si 8.11086162 -1.72651421 15.28273118 0.09257482 -0.05714534 -0.29350635 +Si 6.77192827 -0.24302186 19.47163968 0.03796296 0.02209441 0.09198878 +Si 8.78032829 -2.46826037 13.18827674 0.14728687 -0.39067010 -1.85623782 +Si 7.44139503 -0.98476812 17.37718561 -0.03796296 -0.02209441 -0.09198878 +Si 6.10246160 0.49872431 21.56609411 -0.09257482 0.05714534 0.29350635 +V 11.72780335 -4.48972679 23.84524997 0.27090612 -0.19304891 -0.67792781 +V 7.18361503 0.54507960 15.46743260 0.03632915 -0.07618662 -0.11235055 +V 5.84468170 -5.23147315 19.65634147 -0.02935290 0.11501518 0.00621949 +V 10.27583360 -2.88099334 15.09802976 0.11765860 -0.06450222 0.23563044 +V 8.93690025 -1.39750098 19.28693826 0.03948592 -0.01471988 0.06994985 +V 7.59796690 0.08599144 23.47584676 0.16395560 -0.33781706 -0.99252439 +V 9.42853803 -0.19666656 13.87655347 -0.36810521 -0.24711872 -0.00436455 +V 8.08960477 1.28682576 18.06546234 0.00918100 0.07011509 -0.00194619 +V 6.75067135 -4.48972688 22.25437084 0.04031108 -0.00226037 0.18861274 +V 3.88420690 -1.31378141 12.50000001 -0.14373431 0.03810921 0.72277994 +V 9.76732855 -0.57203505 16.68890851 0.15116120 0.07033793 0.05573031 +V 8.42839529 0.91145727 20.87781738 0.07518590 0.00679222 0.23501099 +V 6.61535640 -1.31378135 13.37297853 -0.16395560 0.33781706 0.99252439 +V 5.27642305 0.16971100 17.56188703 -0.03948592 0.01471988 -0.06994985 +V 11.15954462 -6.34858764 21.75079553 -0.11765860 0.06450222 -0.23563044 +V 9.70757495 2.52019081 13.00357532 -0.27090612 0.19304891 0.67792781 +V 8.36864153 -3.25636183 17.19248382 0.02935290 -0.11501518 -0.00621949 +V 7.02970827 -1.77286950 21.38139269 -0.03632915 0.07618662 0.11235055 +V 5.78492801 -2.13924718 15.97100791 -0.07518590 -0.00679222 -0.23501099 +V 11.66804975 -1.39750093 20.15991678 -0.15116120 -0.07033793 -0.05573031 +V 10.32911633 -7.17405357 24.34882528 0.14373431 -0.03810921 -0.72277994 +V 12.00684027 -1.77286942 22.97227182 0.36810521 0.24711872 0.00436455 +V 7.46265188 -3.99810802 14.59445445 -0.04031108 0.00226037 -0.18861274 +V 6.12371852 -2.51461567 18.78336295 -0.00918100 -0.07011509 0.00194619 +40 +Lattice="5.815313 0.0 0.0 0.0 13.003436 0.0 0.0 0.0 37.36834926" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-170.35782988 stress="-0.002264407208855959 8.619872379054004e-05 0.0002673516230602084 8.619872379054004e-05 -0.0027246392459654594 -0.00011166040477526859 0.0002673516230602084 -0.00011166040477526859 -0.002724971219352847" free_energy=-170.35782988 dataset=MAD index=202 pbc="T T T" +Cu 0.00000000 3.90103080 19.00171816 -0.02094591 -0.00205676 0.00054861 +Cu 0.00000000 9.10240520 16.40103090 0.07110921 0.00733899 0.10954668 +Cu 0.00000000 1.30034360 13.80034363 0.51092042 -0.46903928 0.39184194 +Cu 0.00000000 6.50171800 24.20309231 0.71152740 0.61880363 -0.35887039 +Cu 0.00000000 11.70309240 21.60240504 -0.04604232 -0.01053095 0.00303372 +Cu 0.00000000 7.80206160 20.30206160 0.03953156 0.01715866 -0.02854976 +Cu 0.00000000 0.00000000 17.70137434 0.01197152 -0.01341141 0.01142955 +Cu 0.00000000 5.20137440 15.10068708 -0.03943358 -0.03264140 -0.01560736 +Cu 0.00000000 10.40274880 12.49999982 0.43100387 0.36986281 0.70234060 +Cu 0.00000000 2.60068720 22.90274886 -0.05500692 0.01305497 0.01994178 +Cu 2.90765650 5.20137440 21.60240504 0.00865201 0.01128686 -0.02272674 +Cu 2.90765650 10.40274880 19.00171816 -0.01805427 0.00950058 0.00716626 +Cu 2.90765650 2.60068720 16.40103090 0.00934560 -0.03128780 0.01398929 +Cu 2.90765650 7.80206160 13.80034363 0.22622288 -0.14247811 0.17610413 +Cu 2.90765650 0.00000000 24.20309231 0.26957776 0.10732858 -0.22583057 +Te 1.48755945 7.13680477 15.79611430 0.04625212 0.08096604 -0.16967378 +Te 1.48755945 12.33817917 13.19542704 -0.37185229 -0.23331081 -0.60211488 +Te 1.48755945 4.53611757 23.59817571 -0.07271911 0.09263503 0.39092814 +Te 1.48755945 9.73749197 20.99748845 0.08728414 -0.07213915 0.23206898 +Te 1.48755945 1.93543037 18.39680156 0.09993911 -0.06070904 0.10779739 +Te 4.32775355 4.59645781 17.06628766 -0.09767068 0.14742771 0.09079012 +Te 4.32775355 9.79783221 14.46560040 -0.27120647 0.17567863 -0.62535079 +Te 4.32775355 1.99577061 24.86834944 0.12958763 -0.33699050 0.57457737 +Te 4.32775355 7.19714501 22.26766218 -0.15177121 0.11839543 0.41153961 +Te 4.32775355 12.39851941 19.66697492 -0.09398155 0.16325362 0.00286216 +Te 4.32775355 8.40697819 18.33646102 -0.14410360 -0.20508628 -0.06145352 +Te 4.32775355 0.60491659 15.73577376 -0.08668664 -0.05182122 -0.34356716 +Te 4.32775355 5.80629099 13.13508687 0.17476646 0.34702488 -0.58612412 +Te 4.32775355 11.00766539 23.53783554 0.17522760 -0.14693729 0.64492774 +Te 4.32775355 3.20560379 20.93714828 -0.09116371 -0.13602223 -0.07545394 +Te 1.48755945 5.86663123 19.60663475 0.11557369 0.05600801 -0.10947026 +Te 1.48755945 11.06800563 17.00594749 0.10205615 0.09323117 -0.24267738 +Te 1.48755945 3.26594403 14.40526023 -0.07245205 -0.07483846 -0.42662099 +Te 1.48755945 8.46731843 24.80800890 -0.46681630 -0.28179349 0.10802427 +Te 1.48755945 0.66525683 22.20732164 0.06917687 -0.07572619 0.19175398 +V 0.00000000 5.20137440 21.60240504 -0.16050381 -0.19794656 0.03613930 +V 0.00000000 10.40274880 19.00171816 0.06299616 0.03626100 0.01461140 +V 0.00000000 2.60068720 16.40103090 -0.15296303 0.12318447 -0.06897278 +V 0.00000000 7.80206160 13.80034363 -0.47272761 -0.17895659 0.19785131 +V 0.00000000 0.00000000 24.20309231 -0.46662108 0.16532246 -0.47674990 +56 +Lattice="8.607448 0.0 0.0 0.0 8.538622 0.0 0.0 0.0 39.48150876" Properties=species:S:1:pos:R:3:forces:R:3 subset=surfaces energy=-540.82846672 stress="-0.0022756201985892816 -0.0 -0.0 -0.0 -0.00164073336601767 -0.0 -0.0 -0.0 -0.0065364028809575805" free_energy=-540.82846672 dataset=MAD index=203 pbc="T T T" +Hf 2.52167971 4.65386962 25.95264507 -0.62013586 0.51297012 0.15753033 +Hf 6.82540371 4.65386962 18.49837632 0.18229545 0.05442961 -0.01385025 +Hf 2.52167971 8.15406338 25.95264507 -0.62013586 -0.51297012 0.15753033 +Hf 6.82540371 8.15406338 18.49837632 0.18229545 -0.05442961 -0.01385025 +Hf 6.08576829 4.65386962 25.95264507 0.62013586 0.51297012 0.15753033 +Hf 1.78204429 4.65386962 18.49837632 -0.18229545 0.05442961 -0.01385025 +Hf 6.08576829 8.15406338 25.95264507 0.62013586 -0.51297012 0.15753033 +Hf 1.78204429 8.15406338 18.49837632 -0.18229545 -0.05442961 -0.01385025 +Hf 1.78204429 0.38455862 15.58659136 -0.23622966 0.12546502 -0.44440689 +Hf 6.08576829 0.38455862 23.04086011 -0.14469980 0.17716611 0.03109138 +Hf 1.78204429 3.88475238 15.58659136 -0.23622966 -0.12546502 -0.44440689 +Hf 6.08576829 3.88475238 23.04086011 -0.14469980 -0.17716611 0.03109138 +Hf 6.82540371 0.38455862 15.58659136 0.23622966 0.12546502 -0.44440689 +Hf 2.52167971 0.38455862 23.04086011 0.14469980 0.17716611 0.03109138 +Hf 6.82540371 3.88475238 15.58659136 0.23622966 -0.12546502 -0.44440689 +Hf 2.52167971 3.88475238 23.04086011 0.14469980 -0.17716611 0.03109138 +Hf 4.30372400 4.65386962 14.13069888 0.00000000 0.42060938 -0.81756508 +Hf 0.00000000 4.65386962 21.58496763 0.00000000 0.11819465 -0.18878463 +Hf 4.30372400 8.15406338 14.13069888 0.00000000 -0.42060938 -0.81756508 +Hf 0.00000000 8.15406338 21.58496763 0.00000000 -0.11819465 -0.18878463 +Hf 0.00000000 0.38455862 12.50000005 0.00000000 0.15501603 0.50435808 +Hf 4.30372400 0.38455862 19.95426880 0.00000000 -0.01147369 0.09502166 +Hf 0.00000000 3.88475238 12.50000005 0.00000000 -0.15501603 0.50435808 +Hf 4.30372400 3.88475238 19.95426880 0.00000000 0.01147369 0.09502166 +Hf 6.98715229 6.40396650 13.62224930 0.27510961 0.00000000 0.33580913 +Hf 2.68342829 6.40396650 21.07651805 -0.01240142 0.00000000 0.13198266 +Hf 1.62029571 6.40396650 13.62224930 -0.27510961 0.00000000 0.33580913 +Hf 5.92401971 6.40396650 21.07651805 0.01240142 0.00000000 0.13198266 +Hf 5.92401971 2.13465550 13.00844923 0.19036123 0.00000000 0.58972636 +Hf 1.62029571 2.13465550 20.46271799 -0.01371626 0.00000000 -0.00721766 +Hf 2.68342829 2.13465550 13.00844923 -0.19036123 0.00000000 0.58972636 +Hf 6.98715229 2.13465550 20.46271799 0.01371626 0.00000000 -0.00721766 +Hf 0.00000000 6.40396650 16.42868377 0.00000000 0.00000000 -0.16270003 +Hf 4.30372400 6.40396650 23.88295253 0.00000000 0.00000000 0.27114208 +Hf 4.30372400 2.13465550 25.11055226 0.00000000 0.00000000 -0.47281797 +Hf 0.00000000 2.13465550 17.65628351 0.00000000 0.00000000 -0.02234761 +Mo 2.88767270 6.40396650 16.22492602 -0.53354533 0.00000000 -0.62732968 +Mo 7.19139670 6.40396650 23.67919478 -0.19572053 0.00000000 -0.04962870 +Mo 5.71977530 6.40396650 16.22492602 0.53354533 0.00000000 -0.62732968 +Mo 1.41605130 6.40396650 23.67919478 0.19572053 0.00000000 -0.04962870 +Mo 1.41605130 2.13465550 25.31431001 0.00841685 0.00000000 0.09032424 +Mo 5.71977530 2.13465550 17.86004126 0.21744124 0.00000000 0.26485570 +Mo 7.19139670 2.13465550 25.31431001 -0.00841685 0.00000000 0.09032424 +Mo 2.88767270 2.13465550 17.86004126 -0.21744124 0.00000000 0.26485570 +Mo 0.00000000 6.40396650 26.13186783 0.00000000 0.00000000 -0.92146555 +Mo 4.30372400 6.40396650 18.67759908 0.00000000 0.00000000 0.31382016 +Mo 4.30372400 2.13465550 15.40736860 0.00000000 0.00000000 -1.05820287 +Mo 0.00000000 2.13465550 22.86163736 0.00000000 0.00000000 -0.33862136 +Mo 0.00000000 4.26931100 24.49675259 0.00000000 -0.24658623 1.45931406 +Mo 4.30372400 4.26931100 17.04248384 0.00000000 0.00491853 0.09083714 +Mo 0.00000000 0.00000000 24.49675259 0.00000000 0.24658623 1.45931406 +Mo 4.30372400 0.00000000 17.04248384 0.00000000 -0.00491853 0.09083714 +Se 4.30372400 6.40396650 26.98150871 0.00000000 0.00000000 0.18477659 +Se 0.00000000 6.40396650 19.52723996 0.00000000 0.00000000 0.01770256 +Se 0.00000000 2.13465550 14.55772733 0.00000000 0.00000000 -0.51636647 +Se 4.30372400 2.13465550 22.01199608 0.00000000 0.00000000 0.04021566 +112 +Lattice="5.7689 0.0 0.0 0.0 10.0738 0.0 0.0 0.0 17.4382" Properties=species:S:1:pos:R:3:forces:R:3 subset=molcrystals energy=-644.87780661 stress="0.0007303667116398857 -0.0 -0.0 -0.0 0.002526776734501705 -0.0 -0.0 -0.0 0.0004070052961292094" free_energy=-644.87780661 dataset=MAD index=204 pbc="T T T" +C 0.03563773 0.01186412 5.84416999 -0.10424141 -0.10576906 -0.05598940 +C 2.84881002 10.06190002 14.56329998 0.10424141 0.10576906 -0.05598940 +C 2.92008998 5.02504001 11.59400002 -0.10424141 0.10576906 0.05598940 +C 5.73326002 5.04876996 2.87493001 0.10424141 -0.10576906 0.05598940 +C 3.91724001 9.41860005 2.47927992 0.04656058 -0.14542354 -0.05229966 +C 4.73610999 0.65520297 11.19839998 -0.04656058 0.14542354 -0.05229966 +C 1.03279001 5.69209995 14.95890002 0.04656058 0.14542354 0.05229966 +C 1.85165999 4.38170005 6.23982008 -0.04656058 -0.14542354 0.05229966 +C 5.24608000 0.09761694 2.27773008 -0.20786657 -0.06322531 -0.17888163 +C 3.40727000 9.97619002 10.99680008 0.20786657 0.06322531 -0.17888163 +C 2.36163000 4.93929002 15.16049992 -0.20786657 0.06322531 0.17888163 +C 0.52282000 5.13451996 6.44136992 0.20786657 -0.06322531 0.17888163 +C 5.19716999 1.05580002 1.04215008 -0.08227437 -0.21436920 -0.12513507 +C 3.45618001 9.01799998 9.76125008 0.08227437 0.21436920 -0.12513507 +C 2.31271999 3.98109998 16.39600005 -0.08227437 0.21436920 0.12513507 +C 0.57172701 6.09270002 7.67694992 0.08227437 -0.21436920 0.12513507 +C 0.66426201 0.67817899 0.19782696 0.06993362 0.03252058 0.14913617 +C 2.22019001 9.39562000 8.91692993 -0.06993362 -0.03252058 0.14913617 +C 3.54870999 4.35872000 17.24040007 0.06993362 -0.03252058 -0.14913617 +C 5.10464001 5.71508000 8.52127007 -0.06993362 0.03252058 -0.14913617 +C 0.85837800 9.27221000 0.50719807 -0.00188111 0.18933170 0.25975344 +C 2.02606999 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Properties=species:S:1:pos:R:3:forces:R:3 subset=molcrystals energy=-158.1684089 stress="-0.03402311193555022 -4.9023184448154946e-06 0.004697352727717446 -4.9023184448154946e-06 -0.01811776751898039 -7.960420739151508e-06 0.004697352727717446 -7.960420739151508e-06 -0.010286595982015218" free_energy=-158.1684089 dataset=MAD index=206 pbc="T T T" +C 0.63622802 5.42764000 3.17282998 0.71227417 -0.07902508 -0.06228021 +C -1.18170999 0.55559997 3.17287997 0.71330661 -0.07805320 -0.06193788 +C -1.04320620 4.31706004 6.53312321 0.71267988 0.07851203 -0.06377363 +C -2.86123116 9.18987296 6.53263418 0.71225076 0.07955322 -0.06302848 +H 1.51639998 8.69072002 2.77204002 0.15285991 0.00851466 -0.08794711 +H -0.30197898 3.81791004 2.77191000 0.15356443 0.00802236 -0.08768978 +H -0.16349602 1.05464999 6.13211003 0.15337792 -0.00789277 -0.08780701 +H -1.98120999 5.92703997 6.13270999 0.15325539 -0.00776310 -0.08763073 +H -1.59377000 6.92178999 3.81324997 0.71338834 0.17468794 0.09086027 +H 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0.16051927 -0.37322160 +O 6.35507000 11.72210001 1.17534000 1.35253292 -1.12992462 0.46811383 +O 5.39895001 1.06528995 7.94266002 1.06598385 -1.08699105 -0.81685978 +O 2.63907997 7.40014997 12.15939995 -0.13948019 -0.70551830 0.86513170 +O 1.39448999 4.78987001 5.96609997 0.12791447 -2.01123613 -2.03762664 +O 4.94510999 10.44169998 3.09476997 -0.52933485 -0.41624402 -0.80391599 +O 6.66863003 2.65440001 9.94768994 1.10275664 -0.15761135 -0.53842505 +O 1.36291999 8.73485004 10.24020001 -2.52239911 0.64698188 0.23015996 +O 2.47584996 3.72838004 3.68744998 -1.02072054 -0.07531141 1.04729637 +50 +Lattice="7.432 0.0 0.0 1.98873199 7.30513423 0.0 1.6716965 3.29658431 6.96726142" Properties=species:S:1:pos:R:3:forces:R:3 subset=molcrystals energy=-290.24782683 stress="0.00592393841401883 0.0031882142915363653 0.010449249691111209 0.0031882142915363653 0.0043902634632677325 -0.008639822270710794 0.010449249691111209 -0.008639822270710794 -0.00980303865759667" free_energy=-290.24782683 dataset=MAD index=212 pbc="T T T" +C 8.05030004 3.32141003 2.01471999 0.11508425 1.49063441 0.30032752 +C 2.93011003 7.19358000 5.03165002 0.20844336 0.21315873 -1.04596345 +C 7.31429004 2.02310001 1.64169003 1.73116290 -0.09905408 -1.30247725 +C 3.58295005 8.40857004 5.78645002 0.85275488 -1.27689965 -0.64781492 +C 2.34018001 1.21027002 0.91747699 -0.12084606 -0.88349331 -0.36393831 +C 8.81422002 9.56715001 6.20703998 -0.40967859 -0.05258167 -1.17294095 +C 5.37711999 7.96660002 1.88319997 -1.36622076 0.54585689 0.32871887 +C 5.78604998 2.66945001 5.12514000 -1.86468381 -0.72806018 2.25381059 +C 2.35719005 7.12138003 0.61598401 -0.00671324 -1.08216574 2.00060050 +C 9.03420003 3.55481001 6.23613004 0.67422931 -1.28660563 -0.72423994 +H 6.74970002 1.69245001 2.49895999 -0.58948130 -0.12710952 0.08854576 +H 4.60110002 8.70620003 5.35846000 -1.22605392 -0.71469523 0.34834462 +H 6.74466998 2.05684000 0.66675898 0.43934981 0.43790482 1.43567389 +H 3.69759997 7.96145002 6.77959998 -0.02756091 1.02336608 0.37243022 +H 3.18340000 7.86676000 2.43213001 -0.37095827 -0.36114235 -0.46760140 +H 8.21527002 2.52321000 4.62619003 -0.29575468 0.23936736 -0.08888016 +H 2.44229004 2.24706004 0.74279103 0.10521962 1.23991137 -0.10497944 +H 8.60699003 8.51378999 6.37394999 0.25288725 -0.12090666 0.30908442 +H 4.22806000 3.99181000 6.92599001 -0.55195680 0.17815354 0.21931803 +H 7.02224998 6.81858998 0.19197000 0.04435869 0.02869581 -0.38602685 +H 8.94478003 6.67721997 1.18885001 0.33997070 0.04212816 -0.21513771 +H 2.51495002 3.86183003 5.66745004 -0.92095551 -0.67542356 -0.32431477 +H 3.19307001 6.38999005 0.56721402 -0.60872672 -0.01939400 -0.29388339 +H 8.36186003 4.37044002 6.22260003 -0.83246385 0.94384921 0.03168832 +H 2.91062998 4.05524000 3.10930999 -0.81148179 -0.07771728 -0.60081593 +H 7.21732004 6.35212999 4.81088001 -0.18270217 -0.73770695 -0.78066444 +H 4.66476001 2.95645001 0.78189199 -0.49674742 -0.07243940 0.32885329 +H 6.30914001 7.87887998 5.45745998 -0.22034226 -0.26888049 0.42026561 +H 5.53663999 4.21466001 0.60535002 -0.23005204 0.37827458 0.02847865 +H 5.39631999 6.47312003 5.67544002 0.04515932 0.22143198 0.06796436 +H 4.52782999 3.91251996 3.36838998 1.38865439 -0.56852753 -0.00554836 +H 6.98931003 6.57783999 3.10813002 0.17760801 -0.57759856 0.39702422 +H 3.77315997 5.30678002 3.79903000 -0.18199468 -0.31331314 0.40743696 +H 8.50044004 6.09057002 3.69840999 -1.23818246 -0.63832920 -0.09493934 +H 3.99690998 5.10147997 2.19639001 -0.06080254 -1.26675581 0.36730270 +H 7.00548001 4.92607000 3.74142997 1.24659195 1.58398116 0.00771558 +N 0.93430703 0.88426000 1.44441000 0.67304244 1.52636129 0.07393971 +N 10.21490003 9.67824000 5.66747999 1.08793425 -0.20297558 -0.02261136 +N 4.55816998 3.91939001 0.41991699 1.02585007 -0.69692561 -0.83114856 +N 6.28610997 6.93584998 5.91185000 -0.03875615 0.15825094 0.52656494 +N 3.81442998 4.56039999 3.07461003 -0.37247029 2.07783347 -0.10686711 +N 7.44617002 5.92078000 3.79002000 0.03670998 0.17864204 0.34073690 +O 7.72847000 4.40070003 1.36946003 0.77313414 -2.20098507 1.37096476 +O 3.24181997 5.97043998 5.39383997 -0.55547795 2.93877487 -0.77804049 +O 1.47176001 3.22226998 3.02360000 -1.46068808 0.08156955 -1.73709627 +O 9.61172998 7.56984999 4.04048998 0.69214849 -1.35911051 1.31654141 +O 4.90260003 7.32891996 2.84743997 -0.43656792 -1.12018834 1.13233446 +O 6.11606999 3.39336999 4.17310003 0.24156441 0.54374854 -0.97627540 +O 4.58968998 0.88211098 1.67169997 1.49010961 0.39811297 -0.72124241 +O 6.56309000 9.55513004 5.39986003 1.83635237 1.05897727 -0.68121807 +72 +Lattice="7.217 0.0 0.0 0.0 12.737 0.0 -1.75365862 0.0 7.11816286" Properties=species:S:1:pos:R:3:forces:R:3 subset=molcrystals energy=-460.95052562 stress="-0.006808250113244944 0.005242223953939748 0.004937966137621973 0.005242223953939748 -0.016682680319385673 0.00814536006865692 0.004937966137621973 0.00814536006865692 0.0030406451553184467" free_energy=-460.95052562 dataset=MAD index=213 pbc="T T T" +C 1.11434000 6.57496002 5.11870999 -0.59958105 1.61694816 -1.02837856 +C -0.12947001 0.39475300 5.54719998 -0.22252977 0.77487169 0.47599363 +C 4.10472002 6.03386003 2.13549997 0.26922898 -0.32438222 0.32671404 +C 5.75060000 12.46290001 1.46823000 0.91004235 0.09162772 -0.67397835 +C 0.68594199 6.64680995 3.67571004 0.11322970 2.22449892 2.05446497 +C 0.13459498 0.44248300 6.95839000 -0.09653591 0.24513562 0.89399955 +C 4.55439999 5.93959006 3.49982998 0.38591892 -0.89803531 -0.23866974 +C 5.55511000 12.35170002 0.01126449 -1.73053703 -0.09804897 1.27142420 +C 0.74498201 5.54941996 2.85210998 0.85566882 -0.47152723 -0.85510515 +C 1.58759998 12.03079996 0.64578700 1.42790013 1.71374257 2.20561429 +C 4.42959001 6.99704000 4.38053002 0.48321074 1.07652718 1.62623016 +C 3.92574997 0.70974296 6.24857000 0.40351143 0.19281657 0.43647602 +C 1.31600002 4.42207000 3.41322999 0.38560224 1.26054313 2.89350114 +C 1.12887000 10.89780000 0.02356240 -0.10391336 0.13218276 -0.98990743 +C 4.00899001 8.23849998 3.95205997 -0.34010249 -0.47806451 -1.58193646 +C 4.37572003 1.87236995 6.88218003 -0.48736547 -1.92666708 0.90195982 +C 1.85355999 4.48260004 4.72512000 0.01734491 0.23554152 -0.14343685 +C -0.90072302 10.97100005 5.77287998 0.21995452 -0.96001854 -0.12069447 +C 3.68162997 8.28605000 2.58009999 -0.02708801 1.08441332 0.41249575 +C 6.34381000 1.88393999 1.15162002 0.37590581 0.79361342 -0.98311719 +C 0.58132996 5.59992000 1.36974004 -0.05381736 0.08154937 0.27500909 +C 1.74282998 12.08499998 2.22031003 -0.34372577 0.23408486 -0.46249979 +C 4.74951999 6.87618001 5.82650003 -0.07261181 -0.60044679 1.04142988 +C 3.62406003 0.66821397 4.78069997 -1.20707444 0.22661850 0.48911877 +H 1.26218001 7.56559994 6.94447997 0.32465395 -0.40653630 0.33771730 +H -0.34800302 1.14433997 3.75052997 0.21425787 0.95067361 0.14280808 +H 3.87704997 5.23681997 0.29182603 -0.21484642 -0.05387342 -0.83959015 +H 6.15675001 11.70300002 3.22137002 0.45423638 -0.02078539 1.84513339 +H 0.57799397 8.41733994 5.62601000 -0.55049492 1.77875941 -0.74406395 +H 0.15692801 2.33696999 5.05415003 -0.11914735 0.18155141 -0.25860290 +H 4.17284999 4.07099001 1.57078002 -0.00981882 -0.59670152 0.23246362 +H 5.69759000 10.50499996 1.97380001 -0.12144715 -0.49804904 0.04347080 +H 1.45372999 3.54665994 2.88924003 0.36544313 -1.86478782 -1.33182603 +H 0.96561097 9.97824999 0.54307803 -0.24958726 -0.50940980 0.53432498 +H 3.92565999 9.09117997 4.63347003 -0.16046061 -0.15619160 -0.31229436 +H 4.66280999 2.66751997 6.28882001 0.53849824 1.91236619 -1.05133093 +H 2.46879998 3.65401005 5.08045997 -0.17077791 -0.11619495 0.01901946 +H -1.27187998 10.05939997 5.26977997 -0.03764519 0.45043515 0.06360554 +H 3.43551998 9.30379005 2.21231000 -0.18174634 -0.73573556 -0.38792582 +H -0.35444001 2.74772996 1.52921998 -0.11924673 0.69700551 0.47121755 +H 1.07003997 6.55245005 1.07985001 -0.22943000 -0.60911934 -0.48485498 +H 1.37327000 0.35680005 2.55205998 0.01054530 -0.86477292 -0.17979959 +H 4.09090004 6.07723003 6.25553000 0.48147660 0.32683293 -0.14721594 +H 3.99244998 12.48169104 4.28975003 0.43452968 0.94549553 0.03377764 +H 6.73946002 5.65246000 1.07958998 0.17237888 0.06296929 -0.05305092 +H 2.80548001 12.13300000 2.61833001 -1.02479454 -0.63974129 -0.79067046 +H -1.42218001 6.53229999 5.95025000 -0.56534619 0.35544096 0.25081781 +H 2.52078003 0.43500995 4.75913998 0.57651262 0.53711069 -0.28155999 +H 1.05319998 4.70639003 0.93355802 -0.03450918 0.26713404 -0.11778329 +H 1.09005000 11.27410002 2.70140004 1.20144009 0.91856709 -0.60378464 +H 4.53146002 7.78507004 6.44223002 0.22682557 -0.39691076 -0.69177466 +H 3.81166997 1.67415001 4.32599998 0.11919012 -0.97574774 0.02263796 +N 1.77984002 5.53453002 5.58437003 -0.01271865 -2.14149877 -1.17720196 +N -0.69547801 12.02600003 4.99869001 0.48407967 -0.19372946 0.38278721 +N 3.67039997 7.25117996 1.72569003 0.09446353 0.40727955 -0.20083693 +N 6.14225001 0.91598505 2.01427004 -0.20477282 -0.70461330 -0.37525854 +N 0.88712000 7.56875999 5.99400998 0.28278075 -1.18256515 -0.06524851 +N 0.09753222 1.40130003 4.66907999 -0.36790800 -1.01424599 0.02448120 +N 4.17448001 5.01250000 1.23297998 -0.03154672 1.57569282 1.13463479 +N 5.84830998 11.43619999 2.31585001 -1.01145780 0.42121824 -1.76883876 +N 0.31309698 7.93858999 3.15439003 -1.85500040 0.30248657 -1.98265213 +N 2.42106998 1.74432998 0.49051901 0.92990365 -2.56833366 -0.67853258 +N 5.12704000 4.71396994 4.00146002 -0.48788365 -1.35620266 -0.13450863 +N 3.15120999 11.18169996 6.67751000 1.74717377 -1.37949666 0.27491992 +O 0.42344500 9.01016998 3.78367000 0.69826568 -0.08203698 1.16107520 +O 0.50559200 2.80178005 6.99061997 -0.40500570 0.58226286 -0.13618565 +O 4.59803998 3.65106003 3.49863997 1.12736391 0.86299618 0.68825227 +O 4.70945997 10.22800002 0.38623700 -0.49879781 0.41690168 -0.70458518 +O -0.26269100 8.02843997 1.99636999 0.87394259 -0.81546905 1.12050718 +O 3.17170999 1.63741994 1.49318998 -0.91052961 0.22256408 -0.38119516 +O -1.16157001 4.67155000 4.86776001 -1.49374785 -0.08809171 -1.07816434 +O 3.02903002 11.01400003 5.44525002 -0.85193040 -0.43242763 -0.05102226 +112 +Lattice="8.5392 0.0 0.0 0.0 10.9002 0.0 -2.48611564 0.0 12.11677918" Properties=species:S:1:pos:R:3:forces:R:3 subset=molcrystals energy=-666.95487873 stress="-0.00041480459231027625 -0.00020461549353797685 -0.0053000898338910534 -0.00020461549353797685 -0.0045207862516327135 0.002240300022732675 -0.0053000898338910534 0.002240300022732675 -0.0017224352197962119" free_energy=-666.95487873 dataset=MAD index=214 pbc="T T T" +C 2.66285004 9.91562003 2.92785999 -0.07618301 -0.90586301 1.48814565 +C 4.20696999 9.94892003 3.13461998 -0.34916194 -0.85168770 -0.40090323 +C 7.29564998 4.32688998 3.03148002 -1.39682219 2.16149794 0.65090513 +C 0.32329502 4.35777995 3.16109006 -1.05439438 -1.09363456 -0.50808221 +C 3.15590996 1.11164000 9.05340004 -1.16298725 0.22648528 -1.36719187 +C 1.55971002 1.14127002 8.87314999 1.22327572 -0.00854807 1.02003006 +C -0.95666696 6.45269004 9.20720002 -0.12920218 -1.23022827 0.22295905 +C 6.02757996 6.53877001 9.08428002 -0.87824388 -0.06070144 -0.27324836 +C 2.20292002 8.54153995 2.46754003 -0.67095786 -0.62120351 0.47770278 +C 4.72208996 8.56400995 3.46654000 0.58636123 0.65308316 0.89352426 +C 6.69366999 3.02441004 2.54310003 -0.15832652 -0.27566063 -0.68280743 +C 0.72651297 2.95318999 3.62891999 1.23332176 1.27871640 0.57688072 +C 3.64801003 2.40364005 9.65003001 -0.17207797 -0.22139201 -0.07304509 +C 0.96509304 2.46622998 8.47743997 -0.22227345 0.31627796 -0.64433035 +C -0.29029399 7.69564998 9.73643997 0.82161510 0.90726998 -1.47270251 +C 5.50145000 7.87230004 8.49329005 0.00626696 0.03412565 1.00205460 +C 2.10844000 0.20522897 2.18611003 -1.27414672 0.07213483 1.53139260 +C 4.74576005 0.07070938 4.11126995 -0.79268995 1.24224338 0.21505268 +C 6.70400003 5.54027997 2.19339997 1.26668276 -0.22699336 0.01730665 +C 0.93551897 5.52773003 3.93990004 -0.12704483 0.45822570 -1.10772972 +C 3.65114998 10.73550005 9.69831998 0.45540051 0.52827375 0.44920976 +C 1.05019000 0.00190001 7.99963005 -0.33743894 0.59360111 -0.22058545 +C -0.51605399 5.25329002 10.14240005 1.95476930 3.04161013 -0.24696599 +C 5.45030998 5.38215001 8.26102000 0.36104574 -0.37097097 -0.64332626 +H 2.72833999 8.19106996 1.56417005 -0.27481496 0.21226940 -0.15263690 +H 4.25611003 8.23816002 4.43020999 0.60632823 -0.15444803 -0.52636422 +H 7.09143002 2.79904001 1.50638004 -0.53003557 -0.11519312 1.01202252 +H 0.17042897 2.71404003 4.53196004 0.29687475 -0.39899784 0.45868806 +H 3.20235995 2.53300995 10.62910006 0.12617786 0.08543453 0.60397406 +H 1.37455003 2.78532996 7.50090003 -0.41477871 -0.08004218 0.08756760 +H -0.52144803 7.88387998 10.76649997 -0.52106151 0.24692802 0.76229734 +H 5.93326998 8.00088000 7.49669005 -0.01056108 0.23167798 -0.04930574 +H 2.36366002 7.76641997 3.26127995 0.16331678 0.64240725 -0.48386919 +H 4.55585001 7.88506003 2.64580997 0.00737225 -0.55670379 -0.10506313 +H 6.86662999 2.24182004 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0.56656094 -0.23193077 -0.33057483 +S 6.96174998 9.70626000 4.53362004 -0.52118830 0.69440674 -0.74492413 +S 4.57857003 4.20150999 1.48626001 -0.97809625 1.40650441 0.08357402 +S 2.87629005 4.05433996 4.78580995 -0.67597931 0.80789372 -0.12103160 +S 5.79866997 1.15150999 10.56550005 -0.73894886 -0.26839584 0.62315016 +S -1.20237003 1.22305999 7.55950004 1.42643792 1.53343441 -2.60848553 +S 1.82945000 6.52003998 10.72930000 -0.20765325 -0.22594907 0.83958787 +S 3.37896001 6.74123000 7.40735995 -0.19636911 -0.06188175 -1.59841215 +120 +Lattice="12.901 0.0 0.0 0.0 12.958 0.0 0.0 0.0 7.562" Properties=species:S:1:pos:R:3:forces:R:3 subset=molcrystals energy=-820.68631108 stress="0.008229038483545446 -0.0021424071325457706 0.0008881479179801548 -0.0021424071325457706 0.010580817457900082 4.7070216242666075e-06 0.0008881479179801548 4.7070216242666075e-06 0.003875675028199738" free_energy=-820.68631108 dataset=MAD index=215 pbc="T T T" +C 3.81433998 5.90070999 6.85396003 -0.33673118 1.65135288 0.80616787 +C 2.70149998 6.99405005 3.37632002 -1.54234145 -0.45889963 -0.03318472 +C 10.27629994 0.44836196 0.28989298 0.34325099 -0.65535951 1.13608183 +C 9.06745005 12.66920000 4.12712998 0.33809463 -0.73376135 -0.05025656 +C 2.34317999 5.92547000 6.86296002 -0.02982069 -0.29255719 -0.52729728 +C 4.13280000 6.98335996 3.41472999 2.67505732 -0.29292861 1.38724121 +C 8.79985002 0.46129106 0.28165501 -0.31962713 0.50374853 -0.63931576 +C 10.58310004 12.66219996 4.07957997 -0.73533453 0.12256931 -0.26793949 +C 1.65176999 7.15746002 6.92381998 0.14227514 -1.12584862 0.15227144 +C 4.92125003 5.75503006 3.62934999 -1.94564050 0.38000241 -1.27928233 +C 8.16927998 12.17610003 0.01828197 1.98507546 -0.25346438 0.52803972 +C 11.30219997 0.92129294 3.92673002 -0.66268561 0.35351843 1.40256377 +C 0.28097294 7.16524000 7.02744003 -0.34437248 0.16860672 0.61057141 +C 6.29959997 5.71205006 3.53945997 0.20230261 -0.15289320 -0.02231416 +C 6.80270001 12.05070002 0.05819261 -1.54619548 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3.98302004 -0.04550198 0.06084427 -0.08136862 +H 6.30965998 8.94059003 0.78423899 0.04550198 0.06084427 0.08136862 +N 3.71195002 0.42311496 6.27566999 -0.09689331 0.14131050 0.08737783 +N -0.25849502 6.23637996 8.02611998 0.09689331 0.14131050 -0.08737783 +N 2.07345001 11.20340004 3.25889003 0.09886783 -0.13882137 -0.08797707 +N 6.04390000 5.39012004 1.50838998 -0.09886783 -0.13882137 0.08797707 +N 5.50158006 0.43805897 7.92178998 0.00903022 0.06443117 -0.01753094 +N -2.04815003 6.25133001 6.38001000 -0.00903022 0.06443117 0.01753094 +N 0.28376301 11.18839999 1.61276003 -0.00837682 -0.06076214 0.01601869 +N 7.83357007 5.37520999 3.15450997 0.00837682 -0.06076214 -0.01601869 +N 2.91622002 2.33809996 7.10816998 -0.00020895 -0.01639818 -0.06657059 +N 0.53720605 8.15132997 7.19363001 0.00020895 -0.01639818 0.06657059 +N 2.86916001 9.28839004 2.42639996 0.00214917 0.02019924 0.06566268 +N 5.24823001 3.47515004 2.34087004 -0.00214917 0.02019924 -0.06566268 +N 4.72658004 2.34312005 8.79555996 0.04914633 -0.04481976 0.02371593 +N -1.27314998 8.15640005 5.50625004 -0.04914633 -0.04481976 -0.02371593 +N 1.05878997 9.28329996 0.73898604 -0.04861998 0.04954748 -0.02551786 +N 7.05855002 3.47005996 4.02827004 0.04861998 0.04954748 0.02551786 +O 2.50432994 1.83202004 4.86688003 0.16036034 -0.08474267 0.36072337 +O 0.94915196 7.64529004 9.43494999 -0.16036034 -0.08474267 -0.36072337 +O 3.28114996 9.79445996 4.66774997 -0.16104580 0.09378301 -0.36172403 +O 4.83622998 3.98120996 0.09953337 0.16104580 0.09378301 0.36172403 +O 4.43630997 4.50854998 6.31322000 -0.42059208 0.11686810 0.11389952 +O -0.98285497 10.32179998 7.98856998 0.42059208 0.11686810 -0.11389952 +O 1.34907999 7.11795002 3.22130999 0.42102729 -0.10729128 -0.11422555 +O 6.76827000 1.30468002 1.54595000 -0.42102729 -0.10729128 0.11422555 +O -3.43229996 1.90853997 8.94431999 -0.38842786 -0.08522844 -0.15621261 +O 6.88571003 7.72179997 5.35746999 0.38842786 -0.08522844 0.15621261 +O 9.21761001 9.71795003 0.59018197 0.38906861 0.09480307 0.15642283 +O -1.10029999 3.90470003 4.17707001 -0.38906861 0.09480307 -0.15642283 +O 2.72354998 5.95465998 6.72800000 0.26129443 -0.28572397 -0.03643010 +O 0.72988997 0.14139998 7.57378997 -0.26129443 -0.28572397 0.03643010 +O 3.06183998 5.67185002 2.80652998 -0.26123526 0.29262339 0.03621579 +O 5.05552004 11.48511002 1.96073001 0.26123526 0.29262339 -0.03621579 +O 4.32966998 7.83480001 6.20180003 0.04715212 0.02370283 -0.09525283 +O -0.87621003 2.02154002 8.09998003 -0.04715212 0.02370283 0.09525283 +O 1.45573998 3.79170998 3.33272004 -0.04696450 -0.01523766 0.09597557 +O 6.66160996 9.60495998 1.43454004 0.04696450 -0.01523766 -0.09597557 +76 +Lattice="11.605 0.0 0.0 0.0 8.168 0.0 -3.3363656 0.0 11.31121185" Properties=species:S:1:pos:R:3:forces:R:3 subset=molcrystals energy=-474.34442273 stress="0.0007940024610799764 -0.0 0.002300530922838941 -0.0 -0.004512122250535838 -0.0 0.002300530922838941 -0.0 0.00269457546936638" free_energy=-474.34442273 dataset=MAD index=218 pbc="T T T" +C 2.81665995 7.10832003 5.41282004 -0.26540937 0.16975064 -0.02426786 +C 7.12016002 3.02432003 0.24278905 0.26540937 0.16975064 0.02426786 +C 5.45197997 1.05967997 5.89839000 0.26540937 -0.16975064 0.02426786 +C 1.14846997 5.14367997 11.06839995 -0.26540937 -0.16975064 -0.02426786 +C 1.08101001 0.18071104 5.69954003 -0.00781296 -0.03242385 0.04438939 +C 5.51944000 4.26470998 11.26730003 0.00781296 -0.03242385 -0.04438939 +C 7.18763003 7.98729002 5.61167001 0.00781296 0.03242385 -0.04438939 +C 2.74918996 3.90329002 0.04393433 -0.00781296 0.03242385 0.04438939 +C 1.07617997 7.99720998 4.36474000 -0.00010434 0.00671798 -0.03017339 +C 8.86063002 3.91320998 1.29086004 0.00010434 0.00671798 0.03017339 +C 7.19244997 0.17079296 6.94647004 0.00010434 -0.00671798 0.03017339 +C -0.59199903 4.25479002 10.02030000 -0.00010434 -0.00671798 -0.03017339 +C 2.64623002 6.53542002 2.97364000 -0.01867260 0.23167909 0.00850835 +C 7.29059004 2.45142002 2.68197000 0.01867260 0.23167909 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0.14962004 -0.13392787 +Cl 6.85143437 1.12235998 11.28210143 -0.22393532 -0.14962004 -0.13392787 +Cl -0.25097498 5.20635998 5.68471001 0.22393532 -0.14962004 0.13392787 +H 3.71774995 6.51353999 5.54343004 -0.01613541 0.02204147 0.00777772 +H 6.21907000 2.42953999 0.11217996 0.01613541 0.02204147 -0.00777772 +H 4.55088000 1.65446001 5.76778000 0.01613541 -0.02204147 -0.00777772 +H 2.04956998 5.73846001 11.19899999 -0.01613541 -0.02204147 0.00777772 +H 1.80308004 6.03608004 2.48341004 0.01558141 0.01088595 -0.00595688 +H 8.13374002 1.95208004 3.17219995 -0.01558141 0.01088595 0.00595688 +H 6.46556000 2.13191996 8.82780000 -0.01558141 -0.01088595 0.00595688 +H 0.13489801 6.21591996 8.13902004 0.01558141 -0.01088595 -0.00595688 +H 3.39220002 5.79023998 3.27185003 -0.03155415 0.02838366 0.00166797 +H 6.54460998 1.70623998 2.38375001 0.03155415 0.02838366 -0.00166797 +H 4.87643004 2.37776998 8.03936001 0.03155415 -0.02838366 -0.00166797 +H 1.72401997 6.46176002 8.92746003 -0.03155415 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0.03835185 +N 5.03475000 0.69040200 9.28899996 -0.05154900 -0.03572280 0.03835185 +N 1.56570004 4.77440004 7.67781997 0.05154900 -0.03572280 -0.03835185 +N 4.72903001 0.70585904 1.11159996 -0.23748022 -0.18502065 0.08442415 +N 5.20779000 4.78986002 4.54399997 0.23748022 -0.18502065 -0.08442415 +N 3.53960998 7.46213998 10.19960002 0.23748022 0.18502065 -0.08442415 +N 3.06084996 3.37813998 6.76720995 -0.23748022 0.18502065 0.08442415 +168 +Lattice="10.8952 0.0 0.0 0.0 9.4485 0.0 -1.52568384 0.0 14.87033797" Properties=species:S:1:pos:R:3:forces:R:3 subset=molcrystals energy=-1055.24251866 stress="0.0026624262672551415 -0.0 -0.0006748935641440612 -0.0 -0.0010391707995143903 -0.0 -0.0006748935641440612 -0.0 0.0046569375642708175" free_energy=-1055.24251866 dataset=MAD index=219 pbc="T T T" +C 0.24415804 2.83562004 7.03153998 -0.21063000 -0.09694893 0.05814803 +C 9.88820000 2.83562004 0.40363897 0.21063000 -0.09694893 -0.05814803 +C 5.69176000 7.55987004 7.03153998 -0.21063000 -0.09694893 0.05814803 +C 4.44060000 7.55987004 0.40363793 0.21063000 -0.09694893 -0.05814803 +C 9.12535998 6.61287996 7.83880007 0.21063000 0.09694893 -0.05814803 +C -0.51868100 6.61287996 14.46670004 -0.21063000 0.09694893 0.05814803 +C 3.67775998 1.88862996 7.83880007 0.21063000 0.09694893 -0.05814803 +C 4.92891998 1.88862996 14.46670004 -0.21063000 0.09694893 0.05814803 +C 9.74257997 2.05016000 8.97840998 0.00820130 0.02012000 -0.21678742 +C -1.13590004 2.05016000 13.32709995 -0.00820130 0.02012000 0.21678742 +C 4.29497005 6.77441000 8.97840998 0.00820130 0.02012000 -0.21678742 +C 4.31169996 6.77441000 13.32709995 -0.00820130 0.02012000 0.21678742 +C -0.37305797 7.39834000 5.89191996 -0.00820130 -0.02012000 0.21678742 +C 10.50539998 7.39834000 1.54323996 0.00820130 -0.02012000 -0.21678742 +C 5.07454001 2.67409000 5.89193007 -0.00820130 -0.02012000 0.21678742 +C 5.05781001 2.67409000 1.54323996 0.00820130 -0.02012000 -0.21678742 +C 8.65827998 0.88403700 4.44723004 -0.05402678 -0.04142212 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0.32270152 0.03036743 -0.13356643 +O 9.05858004 6.18380000 5.04041997 -0.32270152 0.03036743 0.13356643 +60 +Lattice="6.584 0.0 0.0 0.0 7.105 0.0 -2.2202218 0.0 11.5729543" Properties=species:S:1:pos:R:3:forces:R:3 subset=molcrystals energy=-380.41351905 stress="0.025600146811229765 -0.0027780740975845352 -0.0024736438158865937 -0.0027780740975845352 -0.0011109946037729625 -1.4516570581579666e-05 -0.0024736438158865937 -1.4516570581579666e-05 0.005090925316290822" free_energy=-380.41351905 dataset=MAD index=221 pbc="T T T" +C -0.22794503 6.24458002 9.94705004 1.18277618 1.12831052 -2.85450975 +C 0.24648499 2.10258002 7.51782005 1.43671090 0.57789170 -0.97247180 +C 4.59508003 1.23621003 1.81053998 -0.04603317 -0.29340950 0.37777313 +C 4.13217003 4.64232003 4.00636999 -1.30060403 -0.45405635 -1.67876496 +C 0.85942701 5.94491002 10.83500001 -0.10046042 -0.43312243 -1.17238346 +C -0.86086402 1.81034000 6.64768005 -0.97403127 -0.54776200 0.16935834 +C 3.43448003 1.58918999 1.00631999 -0.95768425 -0.19172997 -0.63564762 +C 5.33670001 5.09455002 4.65533995 -0.50111037 -1.12222652 -0.58937892 +C 1.33954999 5.99293997 8.15241999 -0.99169146 0.82519029 -0.17226714 +C -1.25926000 2.55100002 9.32476998 -0.92235392 -1.24358398 1.41532028 +C 3.13623000 0.98023401 3.70212003 -0.88653318 2.37159556 -0.29560218 +C 5.42316002 4.45829997 1.94886004 0.61850161 -0.80186731 1.01429660 +C 2.52666003 6.27157000 9.01254996 -1.33288548 -0.85640624 1.30074265 +C 4.17968997 2.66363999 8.29625005 -0.52479921 -0.09147795 -0.89169909 +C 1.98863997 0.64344599 2.75585002 -1.62128594 0.43435894 0.06109147 +C 0.05104749 4.00369002 2.88174999 -1.53703474 1.81538727 0.47854256 +H 1.19859998 4.92871001 8.09371004 -0.21699048 -0.77786241 -0.34489359 +H -1.37809003 1.56509999 9.91615003 0.41251303 0.95284797 -0.99342497 +H 3.05033004 2.15990998 3.84227997 0.13426736 -2.04723817 0.35677405 +H 5.53988001 5.54270002 1.81220000 0.03096590 -0.10613161 -0.40301389 +H 1.52500000 6.43159997 7.19564995 0.14593880 0.02336948 -0.95643731 +H -1.39058002 3.30991001 10.12040005 -0.00451941 0.05603247 -0.47379388 +H 3.14688001 0.42569799 4.63488996 -0.55657596 0.03910710 0.27033587 +H 5.50738999 3.85601999 1.03595995 -0.37873325 0.44240582 -0.04367096 +H 2.78168002 0.20566900 8.96035998 0.37919935 0.82572400 0.21356039 +H 4.08777001 3.70873000 7.98998998 -0.01050397 0.37813840 0.00203288 +H 1.82087997 6.63998997 2.56812003 0.19199194 1.12668227 0.38317254 +H -0.04606196 2.96119000 3.17666995 -0.22709580 -0.23396444 0.24079973 +H 3.35070000 5.65323997 8.64399997 0.08589768 0.02873328 0.30403795 +H 3.13887999 2.31825002 8.52814995 0.92574244 0.35833891 0.95204732 +H 1.08424998 1.15799997 3.20655999 0.59218937 -1.11510908 -0.30261141 +H 1.03093001 4.11008001 2.40368004 -0.21145043 0.34344312 -0.12484253 +H -0.68252502 6.68195999 7.97571995 0.20682806 -0.29176055 0.07852021 +H 0.83601200 2.87000002 9.37449005 -0.17234275 -0.40667221 -0.15962057 +H 5.19900998 0.59634098 3.58972003 0.47058793 -0.03253580 1.10959622 +H 3.25428997 4.31106000 2.19708001 -0.12273944 0.27720247 -0.79832266 +H 2.90726997 5.82203999 11.07740005 -0.75365528 0.00000487 -0.49368475 +H 3.60065999 1.71162001 6.44664001 1.21187737 0.33425079 0.94071710 +H 1.28092997 1.64734001 0.93398104 1.32866690 -0.68371237 0.92147127 +H 0.85066297 5.13101998 4.61942005 -1.28301094 -0.47033616 -0.81640509 +N 0.09315556 6.65864003 8.64560004 -0.03893643 -0.89396414 1.09851787 +N 0.06373230 2.73400002 8.71250005 -0.38698108 -0.16782310 -0.05380342 +N 4.34983000 0.66624203 3.06612000 2.49040752 0.28837499 -3.03150573 +N 4.13793999 4.17158998 2.65660997 1.15192608 0.32366875 2.62865033 +N 2.12081002 5.84492001 10.40060003 2.60430599 0.29815214 -0.19714125 +N 4.42838003 1.85545000 7.08921997 0.04069346 -0.17056769 -0.61222288 +N 2.15087000 1.35865000 1.47411998 0.70898399 0.72707437 -0.80737298 +N -0.03854683 4.94824002 4.06205002 1.99597345 -0.15370958 0.33158423 +N 2.58628999 5.61485997 0.40333702 -1.06104896 -0.26643811 1.75491693 +N -0.43626102 1.34021999 5.50544994 0.30981916 0.05981783 -0.83928693 +N 1.57769998 2.05385997 11.38390002 1.33737174 -0.33913788 1.02857171 +N 5.01267996 5.52431001 5.83864004 0.03404214 0.61536712 1.53203272 +N -1.37800001 6.17486001 10.51330000 -0.54457970 -0.19700022 1.06768431 +N 1.38510000 1.84566997 6.84738005 -0.73906847 0.35126547 0.43635147 +N 5.74720996 1.50044001 1.16808003 -2.24714559 -0.30654749 -0.28189074 +N 3.06552001 4.78139998 4.81334006 1.24865766 0.07450624 -1.06609767 +O 1.16233000 5.81002998 0.27159398 0.28143165 -0.32686538 0.16644382 +O 0.97617901 1.38405997 5.55466995 -0.60299136 0.17110729 1.16819027 +O 3.07502001 1.98824998 11.44840003 -0.87728490 -0.07417636 0.52690506 +O 3.60139004 5.37705000 5.96998995 0.57389398 -0.15115445 -0.26727115 +52 +Lattice="11.418 0.0 0.0 0.0 13.9536 0.0 0.0 0.0 3.8525" Properties=species:S:1:pos:R:3:forces:R:3 subset=molcrystals energy=-332.02339 stress="-0.027356829903131742 -0.0001113856535435472 -0.0 -0.0001113856535435472 -0.017406380188018784 -0.0 -0.0 -0.0 -0.0659867182603193" free_energy=-332.02339 dataset=MAD index=222 pbc="T T T" +C 5.86749999 3.04913997 0.73475400 0.44050197 -0.83852605 -0.42576907 +C 5.55046998 10.90440003 2.66098000 -0.44050197 0.83852605 -0.42576907 +C 0.17030004 3.92743998 0.70794399 0.43531057 0.83421722 -0.43810340 +C 11.24776801 10.02610002 2.63420000 -0.43531057 -0.83421722 -0.43810340 +C 4.87927004 4.11100000 0.65461599 0.64115714 -0.23419238 0.52730332 +C 6.53872003 9.84260000 2.58085000 -0.64115714 0.23419238 0.52730332 +C 10.59700001 2.86958993 0.63315002 0.64904453 0.26893942 0.51348030 +C 0.82102202 11.08400002 2.55940002 -0.64904453 -0.26893942 0.51348030 +C 3.94743005 4.20744994 3.51435001 -1.20589481 -0.94642548 -0.37775057 +C 7.47056002 9.74615997 1.58808999 1.20589481 0.94642548 -0.37775057 +C 9.66051997 2.76862001 3.49577002 -1.23117346 0.93245378 -0.37049673 +C 1.75751999 11.18499994 1.56952002 1.23117346 -0.93245378 -0.37049673 +C 3.15946998 5.37507002 3.59184998 -1.26113031 -0.59503351 -0.49380647 +C 8.25853995 8.57855007 1.66559998 1.26113031 0.59503351 -0.49380647 +C 8.86759000 1.60551001 3.58942002 -1.24918879 0.58970954 -0.51030862 +C 2.55041000 12.34810004 1.66317002 1.24918879 -0.58970954 -0.51030862 +C 3.54264996 6.15996002 0.76441101 0.32040333 0.68258687 0.65609099 +C 7.87535998 7.79366998 2.69066998 -0.32040333 -0.68258687 0.65609099 +C 9.25171002 0.82835602 0.76666199 0.33674822 -0.66880700 0.66767575 +C 2.16625002 13.12529993 2.69290998 -0.33674822 0.66880700 0.66767575 +H 3.81286001 3.41521002 2.78275001 -0.28107701 -0.17449026 0.20127974 +H 7.60513006 10.53840003 0.85649500 0.28107701 0.17449026 0.20127974 +H 9.51370002 3.56172003 2.76712000 -0.26499438 0.17099566 0.20276503 +H 1.90436997 10.39190006 0.84086399 0.26499438 -0.17099566 0.20276503 +H 2.41624999 5.68127005 2.86269998 -0.27100279 -0.24763106 0.24387707 +H 9.00177000 8.27235004 0.93645199 0.27100279 0.24763106 0.24387707 +H 8.12524005 1.29100996 2.86318998 -0.27835922 0.25820182 0.24033548 +H 3.29275001 12.66259995 0.93693701 0.27835922 -0.25820182 0.24033548 +H 6.15437998 2.70001002 3.51036498 -0.38809069 0.18039375 1.62152431 +H 5.26358999 11.25360003 1.58408998 0.38809069 -0.18039375 1.62152431 +H 0.45759999 4.27438996 3.48274999 -0.39276559 -0.17926714 1.62101859 +H 10.96048097 9.67915994 1.55649999 0.39276559 0.17926714 1.62101859 +N 3.08552005 7.49588997 0.98505100 0.12945585 0.14581149 -0.27555617 +N 8.33250004 6.45772999 2.91131002 -0.12945585 -0.14581149 -0.27555617 +N 8.79079002 13.44850103 0.99628501 0.14443706 -0.15394017 -0.28974916 +N 2.62712001 0.50509995 2.92253000 -0.14443706 0.15394017 -0.28974916 +O 6.35203995 2.56546997 1.77897000 -0.01601432 0.46839975 -1.22248238 +O 5.06591997 11.38810003 3.70520001 0.01601432 -0.46839975 -1.22248238 +O 0.65889202 4.40966997 1.75121998 -0.00984302 -0.45863035 -1.20716665 +O 10.75920001 9.54384002 3.67746998 0.00984302 0.45863035 -1.20716665 +O 2.31062001 7.95762994 0.11486001 -0.24892164 0.03557679 1.15656459 +O 9.10741002 5.99600006 2.04111999 0.24892164 -0.03557679 1.15656459 +O 8.01435003 12.98490006 0.12866002 -0.25105728 -0.04062962 1.15984131 +O 3.40354994 0.96877403 2.05490000 0.25105728 0.04062962 1.15984131 +O 3.53574001 8.11959998 1.97848000 0.16611911 -0.08110500 -0.85962767 +O 7.88229002 5.83401997 0.05224002 -0.16611911 0.08110500 -0.85962767 +O 9.24087000 12.82850002 1.99182001 0.16383881 0.07646597 -0.85187849 +O 2.17702005 1.12509998 0.06557001 -0.16383881 -0.07646597 -0.85187849 +S 4.76681005 5.43314002 1.71518000 1.93575209 1.62642989 -0.75482444 +S 6.65118995 8.52047002 3.64141998 -1.93575209 -1.62642989 -0.75482444 +S 10.48500005 1.55865005 1.70449001 1.90240176 -1.65346838 -0.73423664 +S 0.93297095 12.39490000 3.63074001 -1.90240176 1.65346838 -0.73423664 +112 +Lattice="7.166 0.0 0.0 -2.36299698 11.24336988 0.0 0.01338798 -1.54469614 12.47975799" Properties=species:S:1:pos:R:3:forces:R:3 subset=molcrystals energy=-683.73172313 stress="-0.011145996320357742 0.0012607158435450315 -0.000983476234482325 0.0012607158435450315 0.00011375170978902353 -0.009702297685656006 -0.000983476234482325 -0.009702297685656006 -0.0073098512535728554" free_energy=-683.73172313 dataset=MAD index=223 pbc="T T T" +C 1.06088999 1.75886003 7.90886005 -0.61365373 2.08405458 0.57329924 +C 3.67266003 8.03574004 4.60779996 0.65780597 -0.97520697 -0.06147346 +C 1.04189996 1.46852001 9.30502000 0.81173473 0.52467523 -1.43770924 +C 3.58627998 8.37360003 3.25493004 -0.48812707 0.54885686 0.69018760 +C 0.86173699 2.51724999 10.21930005 0.45258126 -0.63555475 1.65194654 +C 3.95582997 7.49613005 2.27042003 0.45503448 -1.11962715 -0.80578171 +C 0.44616199 3.79817005 9.78089002 -0.28762374 -0.92767310 -1.21462163 +C 4.39495997 6.22709004 2.62527995 0.27197911 -1.19744662 0.70198533 +C 0.32318299 3.93702997 8.39014005 0.50621038 0.93217022 -1.16345267 +C 4.40732998 5.92173995 3.98328005 0.56375424 0.27120500 0.21555344 +C 1.49164000 0.71901605 6.97611995 -1.18926154 -0.49019088 -1.14250945 +C 3.31646999 9.00235998 5.62008005 -1.06946643 1.03917058 1.68753444 +C 1.14600997 2.26478006 11.67059993 -1.38266877 -3.41678953 -1.00765638 +C 3.80081999 7.83865996 0.89670506 -0.17913605 -0.14335515 -1.74457687 +C 1.39649002 2.50537995 1.14918004 -1.14755910 -1.15298148 -1.49218660 +C 3.14693998 7.68774003 11.55119997 0.36447316 -0.89357430 0.83288010 +C 0.78120797 1.17406003 1.58534996 -1.15350526 0.85089612 1.13427821 +C 4.29600002 8.42187997 10.89799996 0.43796841 0.16446577 1.37608950 +C 0.07656833 4.81978003 10.78920005 1.15308483 0.11188523 0.81675427 +C 4.77122002 5.21656000 1.58233996 0.30994971 1.63834352 -1.03070762 +C 4.63365997 1.43389005 10.26459995 0.79146401 -1.39357454 0.53938845 +C 0.20140803 8.24268996 2.28591003 1.32301620 0.60325483 -1.97531417 +C 4.79300997 1.27360000 8.85788999 0.27480508 -1.62134486 -0.08096833 +C 0.00484826 8.44573996 3.70333998 0.18939642 -1.63911308 -0.45614717 +C 4.33961003 2.31851999 8.05214003 -0.52929934 2.10183869 -0.48965282 +C 0.41084803 7.24038996 4.46980004 0.29257678 0.00168800 -0.19293623 +C 3.87589996 3.58695004 8.65544997 1.41447943 -0.57316605 -1.96378341 +C 0.92319798 6.02030003 3.84468996 -0.26399989 0.57979257 0.68189775 +C 3.97001996 3.65037001 10.00090004 -0.27317789 0.93152252 1.42466789 +C 1.04911003 6.04146000 2.48195006 -0.19716947 0.82252231 -0.81314911 +C 5.04716000 0.20849896 11.07199998 -1.93721075 0.86760312 0.84374301 +C 0.11397804 9.47622997 1.32921004 -0.97964794 -3.34540766 0.94857331 +C 4.53535998 2.18812002 6.65988001 -0.08633197 1.55824515 -1.72050120 +C 0.33278804 7.23880994 5.86910002 -1.44292553 0.62963168 -0.13719873 +C 5.33162997 1.04565003 4.66604998 0.91131993 2.35173944 0.54067799 +C -0.57592100 8.01693002 7.95912003 0.23698519 0.75362441 0.59864265 +C 4.13166001 0.91451704 3.79551996 -0.71351914 1.80578807 1.56933942 +C 0.60797200 8.48629000 8.74797003 -0.03858789 0.16141172 1.50144755 +C 3.51753001 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11.20070004 0.01074363 0.03415833 0.00553250 +H -0.20791806 1.03119002 7.80636996 -0.01237386 0.03371964 -0.00672273 +H 19.15280009 1.48306999 6.01816999 0.00116018 -0.02728107 -0.04075112 +H 0.09982029 4.25395003 0.32649596 -0.00120258 -0.02545849 0.03956569 +H -1.93100000 4.07493001 6.64677998 -0.00116018 0.02728107 0.04075112 +H 17.12200004 1.30404997 12.33849998 0.00120258 0.02545849 -0.03956569 +H 19.27749993 1.59969000 4.22827000 0.03986146 -0.01661990 0.09145688 +H -0.03486761 4.37490000 2.11545000 -0.03928333 -0.01604213 -0.09072358 +H -2.05569007 3.95830000 8.43667997 -0.03986146 0.01661990 -0.09145688 +H 17.25669999 1.18310000 10.54949997 0.03928333 0.01604213 0.09072358 +H 8.13556998 4.45353002 6.05941997 -0.00504786 -0.01223408 -0.00347572 +H 11.09379999 1.68325998 0.25871102 0.00662195 -0.01386435 -0.00019171 +H 9.08623010 1.10446998 6.60551999 0.00504786 0.01223408 0.00347572 +H 6.12797000 3.87474002 12.40619994 -0.00662195 0.01386435 0.00019171 +H 6.67817997 4.27350001 1.24008001 -0.00244202 -0.03132994 -0.01247107 +H 12.55609997 1.49654002 5.07562006 0.00281148 -0.03131909 0.01295014 +H 10.54359997 1.28450999 11.42489997 0.00244202 0.03132994 0.01247107 +H 4.66565993 4.06145998 7.58933003 -0.00281148 0.03131909 -0.01295014 +N 5.59992005 0.81455502 2.84234998 0.01964067 0.00743153 0.29708940 +N 13.63519998 3.59579001 3.47513003 -0.01889203 0.00996604 -0.29644871 +N 11.62190001 4.74344998 9.82259999 -0.01964067 -0.00743153 -0.29708940 +N 3.58663002 1.96220999 9.18982006 0.01889203 -0.00996604 0.29644871 +O 4.41081007 2.34373001 4.18477997 0.27456379 -0.13791141 -0.08209899 +O 14.82520001 5.12493998 2.13302996 -0.27490468 -0.13797932 0.08420283 +O 12.81100000 3.21427999 8.48017000 -0.27456379 0.13791141 0.08209899 +O 2.39657011 0.43306202 10.53190000 0.27490468 0.13797932 -0.08420283 +O 6.16404006 1.27167001 6.31065005 0.01078179 -0.19493812 -0.48124927 +O 13.06627689 4.06127001 0.00905468 -0.00939429 -0.19703145 0.48037104 +O 11.05779994 4.28632999 6.35431005 -0.01078179 0.19493812 0.48124927 +O 4.15552300 1.49672999 12.65587718 0.00939429 0.19703145 -0.48037104 +O -0.52400394 0.45006100 5.24336004 0.21227661 0.23297027 -0.32661127 +O 19.77329998 3.22178002 1.09514998 -0.21553748 0.23343939 0.32660570 +O 17.74579995 5.10794001 7.42159005 -0.21227661 -0.23297027 0.32661127 +O -2.55146994 2.33621998 11.56979999 0.21553748 -0.23343939 -0.32660570 +S 3.76931005 5.16200901 1.20061997 -0.19157334 0.19084256 0.05885683 +S 15.46080004 2.37555000 5.11688005 0.19010618 0.19458081 -0.05861051 +S 13.45249999 0.39598999 11.46429998 0.19157334 -0.19084256 -0.05885683 +S 1.76099002 3.18245000 7.54807005 -0.19010618 -0.19458081 0.05861051 +76 +Lattice="8.6831 0.0 0.0 0.0 9.8249 0.0 -3.43291586 0.0 9.05339486" Properties=species:S:1:pos:R:3:forces:R:3 subset=molcrystals energy=-452.41419494 stress="0.0034953054034727806 -0.0 0.001549255436495257 -0.0 0.005093116672695865 -0.0 0.001549255436495257 -0.0 0.0009961412863477481" free_energy=-452.41419494 dataset=MAD index=226 pbc="T T T" +C 1.95706998 5.97600997 1.43923004 -0.13895300 0.06419208 -0.07407126 +C 3.29312002 1.06355997 7.61416998 0.13895300 0.06419208 0.07407126 +C 0.67726004 5.23104999 1.81727998 0.08943625 0.01308796 0.14466488 +C 4.57291997 0.31860402 7.23612004 -0.08943625 0.01308796 -0.14466488 +C 0.38669003 4.33908004 3.97895998 0.12625568 0.14379005 -0.07408449 +C 4.86348999 9.25153004 5.07444004 -0.12625568 0.14379005 0.07408449 +C -0.87248700 5.15472005 3.68499000 0.00489007 -0.13813668 -0.11918307 +C 6.12266997 0.24226798 5.36841002 -0.00489007 -0.13813668 0.11918307 +C -0.35816999 6.08887999 2.56843001 -0.09986480 -0.05672145 -0.11806720 +C 5.60834996 1.17642999 6.48496005 0.09986480 -0.05672145 0.11806720 +C -2.54985003 6.58042995 7.97274000 0.08406448 0.05231730 0.10997683 +C 7.80003003 1.66797995 1.08064997 -0.08406448 0.05231730 -0.10997683 +C 4.65482003 3.46535001 2.68280001 0.08763174 0.09300793 0.04502991 +C 0.59536701 8.37780001 6.37060001 -0.08763174 0.09300793 -0.04502991 +C 5.56169998 7.93614000 0.90879200 0.07384666 -0.02206469 0.07532256 +C -0.31151900 3.02369000 8.14459996 -0.07384666 -0.02206469 -0.07532256 +C 3.08231003 5.57076998 6.24319004 -0.06857836 -0.10988994 -0.07198020 +C 2.16786998 0.65831605 2.81020998 0.06857836 -0.10988994 0.07198020 +C 6.67516004 7.70116995 1.89279000 0.17233323 0.02793672 0.15632974 +C -1.42498002 2.78871995 7.16061002 -0.17233323 0.02793672 -0.15632974 +C 5.51648999 4.56882000 3.23036002 0.06879070 0.18722103 0.09749831 +C -0.26630702 9.48128002 5.82304000 -0.06879070 0.18722103 -0.09749831 +C 2.30258997 4.58399996 5.42155001 -0.08079509 -0.17357648 -0.07186253 +C 2.94758996 9.49644996 3.63185001 0.08079509 -0.17357648 0.07186253 +H 2.66057005 5.27763996 0.96336396 -0.00934563 0.04540186 0.01603091 +H 2.58961999 0.36519202 8.09002999 0.00934563 0.04540186 -0.01603091 +H 2.42413006 6.39162004 2.34373996 0.00666953 0.00488477 -0.03947733 +H 2.82605003 1.47917004 6.70965001 -0.00666953 0.00488477 0.03947733 +H 0.20982200 4.77204000 0.93265901 0.01294236 0.00008175 0.02676768 +H 5.04036004 9.68449000 8.12074001 -0.01294236 0.00008175 -0.02676768 +H 0.21863599 3.36788003 4.45744005 0.02025290 0.03845124 -0.02032753 +H 5.03155001 8.28033003 4.59595997 -0.02025290 0.03845124 0.02032753 +H -1.28273004 5.67576996 4.55551004 -0.00815538 -0.02616425 -0.02830978 +H 6.53291005 0.76332399 4.49788998 0.00815538 -0.02616425 0.02830978 +H 0.10765701 6.97941001 3.01175005 -0.05256373 0.01202000 -0.02242539 +H 5.14253004 2.06696001 6.04164997 0.05256373 0.01202000 0.02242539 +H -1.91462996 5.78465000 7.55929002 -0.02974090 0.05373154 0.00997836 +H 7.16482000 0.87220196 1.49410004 0.02974090 0.05373154 -0.00997836 +H -2.69841998 7.35344002 7.20982997 0.01773510 -0.05099764 0.03632521 +H 7.94861001 2.44099002 1.84356996 -0.01773510 -0.05099764 -0.03632521 +H 5.15698002 6.16980003 8.25672997 0.03930211 0.02945326 -0.02609163 +H 0.09320310 1.25735003 0.79666896 -0.03930211 0.02945326 0.02609163 +H 3.60927999 3.78797998 2.65055997 0.06771152 -0.02460689 -0.00080255 +H 1.64090001 8.70042998 6.40283000 -0.06771152 -0.02460689 0.00080255 +H 4.72922003 2.58168996 3.33282000 0.00120499 0.03440859 -0.02856725 +H 0.52096901 7.49413996 5.72058002 -0.00120499 0.03440859 0.02856725 +H 5.01767999 3.17518004 1.68421998 -0.01643070 0.00570926 0.03286870 +H 0.23250298 8.08763004 7.36918004 0.01643070 0.00570926 -0.03286870 +H 4.69364000 7.32461995 1.19727996 0.03474362 0.02410499 -0.01521698 +H 0.55654200 2.41216995 7.85611001 -0.03474362 0.02410499 0.01521698 +H 2.42753412 7.64244996 8.94759888 -0.01008211 0.00411637 0.04025997 +H 2.82265389 2.72999996 0.10579517 0.01008211 0.00411637 -0.04025997 +H 5.26752003 8.99073003 0.93243901 -0.00744215 -0.04248051 0.00634015 +H -0.01734016 4.07828003 8.12096001 0.00744215 -0.04248051 -0.00634015 +H 4.02591005 5.11301001 6.55342997 -0.04103457 0.01317527 -0.01640314 +H 1.22427004 0.20055500 2.49996000 0.04103457 0.01317527 0.01640314 +H 2.49554000 5.84517000 7.13310997 0.01671203 -0.01750574 -0.01825607 +H 2.75464000 0.93271804 1.92028000 -0.01671203 -0.01750574 0.01825607 +H 3.26408995 6.48537002 5.66406004 -0.00575120 -0.04147485 0.02424744 +H 1.98609001 1.57292002 3.38933003 0.00575120 -0.04147485 -0.02424744 +O 7.28138996 6.49177998 1.64862999 0.01477607 0.20715558 0.22593732 +O -2.03121004 1.57932998 7.40477003 -0.01477607 0.20715558 -0.22593732 +O 6.84528002 4.20886003 3.16057002 -0.16097822 0.24240580 0.09363695 +O -1.59510001 9.12131003 5.89283000 0.16097822 0.24240580 -0.09363695 +O 1.20305997 5.19091999 4.84329999 0.12633437 -0.29346377 0.01303526 +O 4.04713002 0.27846596 4.21008998 -0.12633437 -0.29346377 -0.01303526 +O 1.02211998 4.13181002 2.72824000 -0.21721838 0.19534784 0.08744153 +O 4.22807002 9.04426002 6.32516002 0.21721838 0.19534784 -0.08744153 +O 7.00444998 8.46260000 2.79508004 -0.08919854 -0.31355035 -0.34935132 +O -1.75427001 3.55015000 6.25831003 0.08919854 -0.31355035 0.34935132 +O 5.13055003 5.64216998 3.68060001 0.16404860 -0.40364842 -0.15075348 +O 0.11963502 0.72972303 5.37280001 -0.16404860 -0.40364842 0.15075348 +O 2.56399002 3.39640004 5.26773002 -0.11897713 0.44296864 0.06472172 +O 2.68619998 8.30885004 3.78567000 0.11897713 0.44296864 -0.06472172 +S 1.66939998 7.40188002 0.33971497 -0.04191741 -0.22068818 -0.05285945 +S 3.58078005 2.48943002 8.71367998 0.04191741 -0.22068818 0.05285945 +48 +Lattice="7.7212 0.0 0.0 0.97355452 8.22921206 0.0 2.64774067 3.55706072 7.10533522" Properties=species:S:1:pos:R:3:forces:R:3 subset=molcrystals energy=-315.4692942 stress="-0.0008856973891501689 0.00951828734236889 9.978860502918157e-05 0.00951828734236889 0.010956070624245626 0.002075286448968261 9.978860502918157e-05 0.002075286448968261 -0.011816134191589372" free_energy=-315.4692942 dataset=MAD index=227 pbc="T T T" +C 5.53385998 7.44106000 1.55199997 -1.16173991 -2.69474531 0.66409797 +C 5.79021999 4.28876998 5.50579999 -0.22786665 -0.70948046 0.80729125 +C 8.58378002 9.45111000 7.03777002 -0.23112173 0.23129664 -1.01392218 +C 2.80580997 2.31307997 0.00868350 0.79821833 -0.13769226 0.66490671 +C 2.80460999 4.28032000 4.06759999 -0.10311782 0.35940658 -0.30830723 +C 8.60975003 7.68344001 3.04352998 -1.45166889 -3.61234791 -0.00141049 +C 9.94109997 5.60383998 5.80898003 -0.49622199 -0.87054547 1.35369824 +C 1.28499000 6.18797996 1.36104998 1.46608222 -0.08229874 0.14550407 +H 8.96876001 9.15191997 6.02602997 -0.55697639 -0.19078678 1.10172857 +H 2.75540003 2.76500003 1.00774003 -0.48050924 -0.08838333 -0.31874187 +H 9.61691003 5.86691996 6.82872999 0.15336294 0.09262251 -0.38541786 +H 1.71801998 5.82368005 0.42694602 -0.19229700 0.04375126 0.03350483 +H 4.00885002 5.80932000 3.08199003 -0.55178218 0.50926438 0.68467279 +H 7.29360004 6.00833001 3.98578000 0.82021547 0.69620535 -0.48425053 +H 7.79543000 2.04231004 2.41002000 -0.56748633 0.20274958 -0.29141426 +H 3.54331003 9.85050003 5.01504003 0.30587156 0.18420795 -0.48109345 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3.56025996 6.89209999 -0.05411061 -0.79547143 0.01256414 +N 2.89919000 8.12727995 0.29607498 0.45366924 1.23924179 -0.42776875 +N 9.05982997 3.24073001 5.78780996 0.54159666 0.91737328 0.00676638 +N 2.25742004 8.52304998 1.29324000 -0.22848064 -0.54825833 0.86033662 +N 9.76773002 4.32208998 5.29797000 0.17614763 -0.03117244 -0.91861403 +N 1.59054002 7.47867003 1.86577001 -0.47635371 -0.29940114 -0.75723820 +N 3.01614003 6.28852000 5.06974997 0.44171083 1.25250754 -0.99815684 +N 8.32105002 5.49696997 2.23525000 0.04717076 1.53703079 -0.66700182 +N 3.31406001 5.55142998 3.94924003 0.10949555 -1.22843755 0.07497339 +N 8.03650004 6.39913999 3.22385003 -0.84778539 -0.15698766 1.54353310 +N 7.25933002 2.66970996 1.77232000 0.39998143 0.57797595 0.52523269 +N 4.12204003 9.10689997 5.40209002 0.37624048 -0.79758634 0.30997565 +N 5.88913003 2.71958997 2.28667998 0.03738578 -0.74084466 -1.92828636 +N 5.41631998 9.03866999 4.74503999 -0.34471036 2.00160551 -0.39402009 +O 5.70907998 8.46794000 2.25395998 -0.34923417 0.48891498 -0.40736476 +O 5.74584002 3.16679999 4.87211998 0.13943712 1.35011039 1.04501704 +O 2.96262998 3.34168997 3.28453997 -0.21888355 -0.58712978 0.05876724 +O 8.43210000 8.65279998 3.74741000 0.29082351 1.78966889 0.85913892 +124 +Lattice="9.3608 0.0 0.0 0.0 11.0691 0.0 -4.54187339 0.0 12.2782792" Properties=species:S:1:pos:R:3:forces:R:3 subset=molcrystals energy=-832.68488188 stress="0.0029431315616411224 -0.0002444388870213628 0.013506767830125112 -0.0002444388870213628 0.017173582196113396 0.0005292886995046582 0.013506767830125112 0.0005292886995046582 0.001596170501304072" free_energy=-832.68488188 dataset=MAD index=228 pbc="T T T" +C -0.70605904 10.92690003 9.01261006 1.57217659 -1.05342960 0.91160692 +C -1.53852997 5.23913000 9.23700003 -0.56525711 0.03775954 -1.35068901 +C 5.31475997 0.24222002 3.24432999 0.47201117 1.09520355 -0.49951183 +C 6.35188000 5.92429998 3.03593002 0.21326904 -0.39135492 1.10352304 +C 0.53701100 1.40622001 10.46080006 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0.0 11.3897 0.0 -0.60561341 0.0 9.84809633" Properties=species:S:1:pos:R:3:forces:R:3 subset=molcrystals energy=-388.17910211 stress="-0.013089614308270402 0.0017919042899068624 0.009650038765563793 0.0017919042899068624 -0.012065161411697466 -0.0025791757577492674 0.009650038765563793 -0.0025791757577492674 -0.011190470405845533" free_energy=-388.17910211 dataset=MAD index=230 pbc="T T T" +C 2.45825999 1.10334997 2.73384001 0.15792824 -1.27689779 -0.08842578 +C 2.65572001 6.84809004 7.22098999 -0.43700623 0.07648528 2.99376512 +C 1.39872000 0.59839901 3.47532002 0.73780081 -2.31555663 0.36342120 +C 3.68212001 6.16797005 6.60471000 -0.86420519 -0.37461161 -1.40180479 +C 0.61838802 1.42787999 4.25743998 0.06958093 -0.30475047 -1.39845839 +C 4.58874998 6.93812004 5.91875001 1.15832571 -1.45337764 -1.08742799 +C 0.75297203 2.77744999 4.11586000 0.66500687 1.93463599 -0.71345439 +C 4.35501998 8.28048001 5.75524000 2.38558925 1.00338220 -0.19366962 +C 1.78403000 3.34896998 3.28506997 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-0.18923288 0.53255112 0.32087101 +O 8.11002001 9.44955998 10.06709999 1.07213066 -0.00252141 0.49868182 +O 4.88660000 0.96546399 1.48916004 0.69719666 0.72398316 0.25798794 +120 +Lattice="12.901 0.0 0.0 0.0 12.958 0.0 0.0 0.0 7.562" Properties=species:S:1:pos:R:3:forces:R:3 subset=molcrystals energy=-820.68631108 stress="0.008229038483545446 -0.0021424071325457706 0.0008881479179801548 -0.0021424071325457706 0.010580817457900082 4.7070216242666075e-06 0.0008881479179801548 4.7070216242666075e-06 0.003875675028199738" free_energy=-820.68631108 dataset=MAD index=233 pbc="T T T" +C 3.81433998 5.90070999 6.85396003 -0.33673118 1.65135288 0.80616787 +C 2.70149998 6.99405005 3.37632002 -1.54234145 -0.45889963 -0.03318472 +C 10.27629994 0.44836196 0.28989298 0.34325099 -0.65535951 1.13608183 +C 9.06745005 12.66920000 4.12712998 0.33809463 -0.73376135 -0.05025656 +C 2.34317999 5.92547000 6.86296002 -0.02982069 -0.29255719 -0.52729728 +C 4.13280000 6.98335996 3.41472999 2.67505732 -0.29292861 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9.15217001 3.76130000 7.43694002 -0.91602634 -0.08716984 0.98281770 +N 10.46590000 9.09972000 3.89538001 -0.58324537 1.00298985 -1.26510068 +120 +Lattice="12.901 0.0 0.0 0.0 12.958 0.0 0.0 0.0 7.562" Properties=species:S:1:pos:R:3:forces:R:3 subset=molcrystals energy=-820.68631108 stress="0.008229038471062428 -0.0021424071512702978 0.0008881478680480819 -0.0021424071512702978 0.010580817414209518 4.707040348793985e-06 0.0008881478680480819 4.707040348793985e-06 0.003875674947060119" free_energy=-820.68631108 dataset=MAD index=234 pbc="T T T" +C 3.81433998 5.90070999 6.85396003 -0.33673118 1.65135288 0.80616787 +C 2.70149998 6.99405005 3.37632002 -1.54234145 -0.45889963 -0.03318472 +C 10.27629994 0.44836196 0.28989298 0.34325099 -0.65535951 1.13608183 +C 9.06745005 12.66920000 4.12712998 0.33809463 -0.73376135 -0.05025656 +C 2.34317999 5.92547000 6.86296002 -0.02982069 -0.29255719 -0.52729728 +C 4.13280000 6.98335996 3.41472999 2.67505732 -0.29292861 1.38724121 +C 8.79985002 0.46129106 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0.89520927 0.65662037 -0.68941752 +N 8.32060006 0.78530300 4.40036001 0.03633933 0.61140338 -0.10386754 +N 5.80737999 6.52111998 7.10662997 -0.21340944 1.19424757 -0.79031294 +N 0.72353001 6.37830001 3.18016000 -2.58880991 0.33935964 -1.08464627 +N 12.24019994 12.58219999 0.53323398 -2.62118085 2.23613793 -0.50484108 +N 7.06827006 0.34653605 4.33987997 -1.00042456 -0.98403182 -0.30987491 +N 5.79095998 5.16804005 7.18648000 1.85602942 0.55630884 0.13844685 +N 0.64967694 7.71690003 3.47219998 1.06432703 -0.83733516 1.01710475 +N 12.36269997 0.99549200 0.16449498 0.65172624 -1.15854478 0.14313177 +N 7.01393002 11.94520000 4.07374997 0.25473247 0.72113114 -0.03603853 +N 4.57729996 4.80572996 7.05378997 -1.18807624 -1.26494440 -0.22296119 +N 1.90961995 8.08861995 3.71600998 -0.36272276 -1.09786365 -1.34685851 +N 11.16660001 1.48100999 0.04388403 -0.21649033 -0.95449408 0.08092772 +N 8.25258006 11.54799998 3.93894001 0.33127975 0.74116598 0.13949603 +N 2.23316000 2.79715003 5.38720003 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-0.91602634 -0.08716984 0.98281770 +N 10.46590000 9.09972000 3.89538001 -0.58324537 1.00298985 -1.26510068 +84 +Lattice="9.287 0.0 0.0 0.0 9.493 0.0 -4.18440101 0.0 12.5276515" Properties=species:S:1:pos:R:3:forces:R:3 subset=molcrystals energy=-494.02176286 stress="-0.0012571512490266391 -0.006225265036647326 -0.0013675184568015888 -0.006225265036647326 0.017312303930730282 -0.0017173565787185904 -0.0013675184568015888 -0.0017173565787185904 -0.0015247885896501033" free_energy=-494.02176286 dataset=MAD index=235 pbc="T T T" +C 4.62672004 0.21755497 3.69345997 0.12932002 0.58378205 0.03362408 +C 2.62349998 4.79230002 2.48734002 0.99214879 0.59106809 1.32381454 +C 0.33120803 0.01185998 8.68144000 0.78956895 -0.62135319 1.24230199 +C 2.55527004 4.56186998 10.18199997 -0.51812027 0.10388521 0.05296619 +C 5.66731996 9.32397998 4.69105001 -0.74845524 -0.18777914 -0.54022106 +C 1.48327997 4.44595997 1.72011996 -0.85865882 0.07540285 -1.72737543 +C -0.62602700 0.32857599 7.67070006 0.01234763 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-0.15488630 +N 2.06392000 3.31970001 10.42170004 0.79026764 1.38922798 -0.67702697 +N 5.70450994 0.75470499 5.65942006 0.16784074 -0.99853923 -1.34000338 +N 1.29417002 5.38926002 0.77328595 -0.77579361 -0.72995079 0.95750105 +N -0.76612300 8.73564001 6.93005002 -1.30372990 0.52433776 -0.98874626 +N 3.70979999 3.81868000 11.92300002 1.08083704 0.40786618 0.55128765 +N 4.89736003 6.47804997 4.51762998 -1.31770947 -0.51394215 0.49727975 +N 2.39814003 1.69732998 1.39041999 -2.08015376 -1.05699290 0.43094652 +N 0.27830004 3.27454997 7.82687001 -0.33801198 -0.33533206 -0.44634201 +N 2.72446998 7.83798003 11.18149997 -0.46275464 -0.70833350 0.14805354 +N 4.18040000 9.14233997 2.50551001 1.47271257 -1.55093658 1.40419191 +N 3.14187996 4.11295996 3.59073999 -0.77583327 2.46471459 -1.66444621 +N 0.81707901 0.78439900 9.70553003 -0.15497084 -0.22418419 -0.06240576 +N 2.19744004 5.41174001 9.18905994 -0.68127434 -0.50062105 -0.51195676 +O 4.79538004 1.72746001 5.27011001 0.21160056 0.09438494 0.01691622 +O 2.19027998 6.39399999 1.05370002 -0.13358991 -0.73552354 -0.40623934 +O -0.04470093 7.72434996 7.48734998 -0.02631314 0.44971307 0.24413231 +O 2.88081997 2.83270997 11.47309998 -0.34865721 0.58951258 -0.08013303 +O 4.01779997 7.43200999 5.09830003 -0.82724694 -0.54892255 -0.30554596 +O 3.06722999 2.70454004 0.80183998 1.62773574 -0.02737916 -0.64348544 +O 1.16643002 2.39646997 7.23504997 0.70102857 -0.77692530 -0.62632390 +O 1.93445999 6.92475002 11.88469998 -0.32572012 0.31070152 0.05386032 +104 +Lattice="9.982 0.0 0.0 0.0 11.59 0.0 -5.31013355 0.0 8.56436867" Properties=species:S:1:pos:R:3:forces:R:3 subset=molcrystals energy=-585.39867756 stress="0.0017491414452176235 -0.0012747712914323909 -0.0028698070863773777 -0.0012747712914323909 0.0003336282736001337 -0.0015845849059589524 -0.0028698070863773777 -0.0015845849059589524 -0.0007728128122240042" free_energy=-585.39867756 dataset=MAD index=236 pbc="T T T" +C 2.19753997 1.98669000 1.12837998 0.31054911 2.77597432 1.81729023 +C 4.54766997 3.87614001 5.54147001 1.71621375 -0.38203762 0.42077117 +C 2.29068997 9.57970998 7.51841003 -0.98305035 -1.97788337 -0.89435271 +C 0.02647349 7.73626995 3.28774003 0.18538024 -0.29696459 0.09095397 +C 3.56692004 3.65540000 1.85466996 -0.70647418 -0.65985553 -0.86386306 +C 5.52936002 1.87832999 5.74683003 0.64411492 0.75552789 -0.57021196 +C 1.21276000 7.65451003 7.05354004 0.88466213 1.19786375 0.86859960 +C -0.93227595 9.64401999 2.63646998 0.35041141 0.23993279 -0.08550289 +C 2.43528004 3.71832003 2.58628998 -1.52801858 0.29025074 1.91445054 +C 4.50692002 1.94751997 6.63892996 -0.82871940 -1.32718847 0.81749308 +C 2.18261994 7.82507995 6.12860004 0.33611249 0.39705035 -1.83893121 +C 0.18720796 9.47664996 1.84890999 -0.92775321 -1.13311433 1.41549198 +C -0.98265200 2.21060996 8.45978000 -1.22023542 0.89779225 -0.01475935 +C 6.55799999 3.48904004 4.06232997 -0.07266788 2.36043342 1.56480095 +C 5.60758005 8.95925996 0.40515399 -0.54396628 0.27986766 0.13925578 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7.97790998 6.25169004 1.67833004 0.58138924 0.89966785 -0.74999808 +C 4.82898994 0.19219396 2.64661002 1.97450977 0.86439106 0.38853890 +C -2.72919000 5.99992998 6.76501999 0.43882033 -3.14172489 1.85130444 +Cl 0.27981497 5.15222996 5.06528999 0.11137940 -0.43315856 0.11569894 +Cl 7.87156003 0.75483306 0.61852599 -0.07287378 0.16577418 0.14584031 +Cl 4.94156002 6.44560998 3.52139999 -0.36464992 0.21619155 -0.02224167 +Cl -3.37184000 10.53559998 7.72275998 0.19794892 0.17988766 0.00554143 +H 1.78849005 1.22338002 0.49756498 -0.13989727 -0.71523503 -0.27502475 +H 4.44414005 4.94406000 5.27652998 -0.14642314 -0.47830268 -0.12458587 +H 2.46888996 10.50120005 8.06090001 0.53210033 0.63588569 -0.06285836 +H 0.08575072 6.78364995 3.97398003 0.61335967 0.94351329 -1.31228101 +H 4.39311998 4.30721001 1.77391002 0.88142055 0.64026502 0.24051815 +H 6.27301002 1.16351998 5.45998997 0.01635613 -0.73533719 0.32485882 +H 0.55550903 6.85114999 7.18757001 -0.99606763 -0.91901500 0.06522007 +H 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6.21847001 4.53599001 3.70876003 0.67358567 -1.30273391 0.37137594 +H 5.89332996 9.80460999 1.03589002 0.16694963 -0.04081331 -0.01370221 +H -1.84904000 7.19813999 4.86912998 -0.33862184 1.73219437 -1.01241251 +H -0.06096894 3.39966005 3.20378001 0.08258893 0.52096932 0.25216166 +H 2.28646003 2.92683000 7.80748000 0.11095175 -0.08939366 -0.72679278 +H 4.47519999 8.61733004 5.23958004 0.03733754 -0.39270370 -0.62169267 +H 2.58325005 8.65681995 1.31005996 -0.20270491 -0.22216370 0.62356733 +H -0.41960501 2.07965003 2.05731003 -0.13639055 -0.00534374 -0.44272589 +H 2.18007996 4.25537003 6.50189004 -0.10990161 -0.37175792 0.39948945 +H 4.68949006 9.94431005 6.31737997 -0.46916364 0.21269739 -0.67364769 +H 2.57611003 7.17859994 2.44379001 -0.18307100 0.61882345 -0.34583812 +H 1.18259002 1.87815996 4.65390997 -0.08231364 -0.27993670 -0.41232252 +H 9.42149998 4.22262005 0.41318197 -0.48665830 0.62525717 -1.14754607 +H 2.88978003 10.04600002 3.82763004 -2.08417879 -1.08276658 -1.83482836 +H 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7.19202997 1.18748997 -0.54956950 -1.41477659 0.39563622 +H 4.57193997 1.07182999 3.28689002 -0.04518448 0.02879099 -1.02119003 +H -3.39882997 5.08960003 7.01888998 1.05223340 0.82613161 -0.13601344 +H 0.50504103 0.18427103 6.16688003 -1.10516620 -0.16434552 0.07895255 +H -1.26526999 5.80514994 2.33016003 0.53025553 -0.06652820 0.35975923 +H 4.08155004 11.52810001 1.90751999 -0.65582538 0.17150115 -0.19852067 +H -3.31456005 6.49136000 6.07676001 -1.40189872 1.52247202 -1.72651451 +H -1.28141003 11.14670000 6.06488003 0.72872118 -0.11592340 0.20159302 +H 7.17533997 6.61244003 2.32873997 -0.26802802 -0.25263753 -0.20756925 +H 5.80677005 0.37612795 2.04016999 -1.27000948 -0.11695467 1.05761850 +H -1.79465002 5.59829000 6.24245998 -0.95831921 0.53989004 0.74493626 +N 1.58016997 2.66708999 2.15661003 1.97480937 1.73970949 -1.21235076 +N 3.94348997 3.19237997 6.54518001 0.47801385 0.02581204 -1.93070651 +N 2.81105001 9.03971994 6.35279997 -0.39267206 0.43048720 1.77639902 +N 0.75953897 8.27048005 2.25931000 -0.48109118 0.31864426 1.44444217 +N 3.38425995 2.63772997 0.95702700 0.25027787 -1.57137214 -0.86689122 +N 5.59246000 3.09161998 5.09786997 -1.27381455 1.13341158 0.38394244 +N 1.30824998 8.71966997 7.96170004 0.70363175 0.29395120 -2.02637687 +N -1.00881995 8.56454003 3.49716000 -0.09789381 0.25070877 -0.46656450 +36 +Lattice="7.507 0.0 0.0 -3.65392408 6.74371847 0.0 -3.57919077 -2.03173423 7.76242523" Properties=species:S:1:pos:R:3:forces:R:3 subset=molcrystals energy=-210.25465183 stress="-0.02063676660285468 0.007545034431949191 -0.012117050391302278 0.007545034431949191 -0.009436423939609643 0.019281353240927283 -0.012117050391302278 0.019281353240927283 -0.01177626364974605" free_energy=-210.25465183 dataset=MAD index=237 pbc="T T T" +C -1.80929998 -1.51485003 7.30255999 0.08183217 -0.73259283 0.25044017 +C 2.22888000 6.18583000 0.35189100 -1.28276783 -0.21138794 1.02813079 +C 1.69843996 1.01091002 0.99692400 0.71479984 -1.56691682 -0.50198926 +C 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2.60044997 0.77401602 5.95786000 -0.45795114 -0.39519976 -0.27798730 +H -5.52012000 4.12886001 7.07656000 -0.08967194 0.82087984 0.62269147 +H 5.95875000 0.51180898 0.43926501 0.23893964 0.60560368 0.07224084 +H -2.49606002 -0.97410202 6.70277998 -1.19023396 0.48583786 -0.87222116 +H 2.88477996 5.63901001 1.02655000 0.76664011 0.08023576 -0.27609998 +H 2.08424006 0.18704099 1.59823996 0.02393712 -0.39663208 0.49180683 +H -1.76829996 4.29505997 5.97313001 -0.78027432 1.60618166 -0.52078442 +H 0.06633368 1.02154003 2.42771999 -0.02474380 -0.04031313 -0.17129909 +H 0.36796898 3.44974003 5.42872001 -0.06147367 0.44499863 0.47918742 +H -0.12610498 2.21826002 1.16862000 -0.32320198 0.45318250 -0.60608938 +H 0.20621597 2.21859002 6.63946001 0.68214857 -0.56517329 1.26935195 +H 0.92689000 3.69834001 2.86841996 -0.17062977 -0.07533021 -0.34856264 +H -0.59626203 1.10286997 4.70331003 -0.20262273 0.24142282 0.51562085 +H 1.38614999 2.23948998 3.63806000 0.72951157 -0.29948841 1.13450488 +H -1.09554000 2.63141002 4.19419003 -0.84402258 1.20772014 -2.45826156 +N -0.00765912 -0.02695032 7.66735004 -0.53220338 -1.13515532 -0.13048850 +N 0.38506300 4.64209002 0.20309501 -0.49382676 1.05610857 0.58317097 +O -0.49338997 -1.10670999 6.81979000 0.63798884 0.68800110 0.18117333 +O 0.89001601 5.87599001 0.96643203 0.01629144 -1.71431944 -1.41474251 +34 +Lattice="9.67 0.0 0.0 0.55678469 10.69551732 0.0 -4.12353952 -0.77484166 3.13905117" Properties=species:S:1:pos:R:3:forces:R:3 subset=molcrystals energy=-233.150437 stress="0.014658140816131425 3.557164625928862e-05 0.0009074600397514426 3.557164625928862e-05 0.022997536714524005 0.00034154417365469023 0.0009074600397514426 0.00034154417365469023 -0.007640404984743615" free_energy=-233.150437 dataset=MAD index=238 pbc="T T T" +C 0.42933801 3.36825997 0.19679399 -2.26740968 -1.15261528 -0.19231784 +C 5.68237994 6.56791996 3.02249001 2.29556135 -1.82683614 -0.31774361 +C 2.93051997 3.45180005 0.20453200 -0.62061930 -0.71966239 -0.00184387 +C 3.21404001 6.41498003 3.11798999 0.02272579 1.79773109 -0.73731055 +C 2.85147004 2.01549005 0.05804241 0.26016450 -0.67511590 0.26334249 +C 3.30211998 7.90381994 3.01382999 -0.10322861 0.31620514 0.79328697 +C -2.51790956 0.54885830 3.12610437 3.44668650 0.02623169 0.08755804 +C 4.54612001 8.60560002 3.00213000 -1.40814990 -0.01599789 0.41308455 +H 5.51426005 3.62347004 0.09420949 -0.43814258 0.06139454 0.18973813 +H 0.40511700 6.53543005 2.78870999 -0.70397610 0.14418572 0.24563560 +H 7.06770951 3.32988167 0.12492884 -0.06887503 -0.07431855 0.02387898 +H -1.24430951 6.72370832 2.70990618 0.94628676 -0.13235408 0.42524072 +H 0.16249047 8.97875834 3.00900618 -0.96890819 0.36543812 -0.20412529 +H 1.87341998 0.21052702 2.92184999 0.09214922 0.24870713 0.48208980 +H 5.13960043 0.59488835 3.07417458 0.04575381 0.67668060 0.31382048 +H -3.00943004 8.39558995 3.02010000 -0.43053856 0.04110829 0.02263966 +H 1.55865996 5.10705002 0.18076101 -0.17051108 -1.36219233 -0.11242742 +H 4.55845001 4.78643997 3.01675000 0.37644433 1.27094106 0.55511575 +N 3.83939002 1.05856999 0.03509290 -0.33126301 2.02817671 -0.63013355 +N 2.30829005 8.82864001 3.09282999 0.67847130 0.19066492 -0.64909590 +N -0.38604295 9.89103004 2.97411999 1.61115730 -2.01109982 0.76641615 +N 2.37948046 -0.68645519 3.05093125 1.08863777 -1.58215261 0.06806284 +N -1.70004480 9.93834703 3.01320516 -1.41344687 -0.63343088 -0.32178617 +N 4.30985998 9.92737996 3.04085000 -0.47977740 0.00757310 -0.42781893 +N 0.46427204 1.93622999 0.09714180 -3.03111734 2.14133380 -0.09304782 +N 5.72780996 7.92457996 3.07246000 0.18879108 0.33563318 -0.28672797 +N 1.61526000 4.00962999 0.19114700 1.26196836 1.71294660 0.26998412 +N 4.50545996 5.87649998 3.13652000 -0.97017047 -1.16312840 -0.60372176 +O 8.96802997 3.96501997 0.28491400 1.67315571 -0.99890679 -0.30130616 +O -2.88644003 5.90778004 2.86162999 -1.47863634 1.14252767 0.48889551 +O 3.95488003 4.12753003 0.33156200 -0.84598758 0.75760705 -0.06109825 +O 2.15846004 5.77318000 3.09730000 0.56362488 -0.26589454 0.04208858 +O 6.18026005 2.91073005 0.11230800 1.18079226 -0.49563755 -0.18224744 +O -0.36988900 7.12574000 2.99503000 -0.00161291 -0.15574326 -0.32812586 +144 +Lattice="16.8872 0.0 0.0 0.0 10.0225 0.0 0.0 0.0 7.7211" Properties=species:S:1:pos:R:3:forces:R:3 subset=molcrystals energy=-880.82897396 stress="0.009620689442031335 0.002716047253159369 -0.0009155514635256373 0.002716047253159369 0.0027869625059005233 0.005318843234489919 -0.0009155514635256373 0.005318843234489919 0.0020518984282509884" free_energy=-880.82897396 dataset=MAD index=239 pbc="T T T" +C 10.58300002 2.82866000 0.54980903 1.17550542 0.60603824 -0.70706614 +C 14.74160001 7.08328000 4.32091001 -0.49067471 1.55471619 -0.92507775 +C 1.66270003 2.32696001 7.37065996 0.70900003 0.65372804 -0.08451398 +C 6.61483006 7.97371999 2.91946002 -1.18843854 1.08992116 0.54647629 +C 6.33815997 7.55311997 7.21062001 -1.83599778 -2.04631113 2.51777886 +C 1.90336999 2.77931001 3.32536998 -1.36614626 0.91258799 0.53423667 +C 15.22620000 7.62732997 0.62572397 0.54426968 0.11423626 -0.92161688 +C 10.30899997 2.30645998 4.64551000 1.18710116 1.15671923 -1.40293962 +C 8.70989004 1.16330005 0.70200797 -0.21243530 1.15194572 -0.24974294 +C 16.16579992 8.91638002 5.49178000 1.55062106 -1.63349830 -0.70522513 +C 0.48151301 4.23606996 6.17994999 0.40759239 -0.58458820 -0.89072670 +C 8.16091992 6.02594003 2.27033996 0.31954253 1.13317758 -0.13309442 +C 7.43001995 9.16266000 5.80125999 1.60123553 -0.60308289 1.14253647 +C 0.39216402 0.74769003 2.66058003 -0.16828002 0.23088198 0.51271895 +C 0.10279999 6.05007000 1.68943999 -1.25983418 -0.01815783 2.34260016 +C 9.00077003 4.34928001 5.31713999 0.23937528 0.82926784 0.34982575 +C 13.35700008 0.93351399 7.03625001 -0.85762889 -0.35805953 1.56098965 +C 11.97539998 8.96468997 2.98434004 -0.44411615 -0.33473774 0.88726517 +C 4.53148001 3.90548000 1.17544003 -1.55894873 0.34683662 -0.63319107 +C 4.13026006 6.34249999 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0.31371588 +O 10.08599999 9.62769007 10.77200005 -0.42604845 -0.31421446 0.09164096 +104 +Lattice="8.331 0.0 0.0 4.09312347 7.68833143 0.0 2.62789143 0.40036324 14.36919152" Properties=species:S:1:pos:R:3:forces:R:3 subset=molcrystals energy=-608.02035364 stress="0.011840170923557644 -0.0024983353133697156 0.0011495559516280767 -0.0024983353133697156 0.010261766609595506 0.0009280234842383241 0.0011495559516280767 0.0009280234842383241 -0.003716104050393094" free_energy=-608.02035364 dataset=MAD index=245 pbc="T T T" +C 4.77910000 6.19652996 3.65432997 -0.99459417 0.80426147 0.20877272 +C 10.28059999 2.01409000 10.77800007 1.54463904 0.27917507 1.20054828 +C 5.55131002 5.66838001 4.92699001 -0.85779363 0.53943364 -0.35208267 +C 9.49474001 2.14095003 9.54339999 -1.30126612 2.19100440 -1.07025881 +C 5.54240995 4.19971001 4.95638995 1.17991662 -3.05970936 -0.42911113 +C 9.42364998 3.70762003 9.33933994 0.39336762 0.03133584 0.07167075 +C 6.84980000 3.72349001 5.13328001 -1.44235563 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0.0022265137149603325 0.0006750335611937549 -0.001643792198568574" free_energy=-1122.05077768 dataset=MAD index=248 pbc="T T T" +C 0.64788101 12.43849997 2.88150003 0.09768948 0.16690904 -0.13150274 +C -0.20505800 -2.97578996 12.56250005 -0.09735676 -0.16772354 0.13237551 +C 2.14917001 12.36119996 2.56147997 -0.04335276 -0.04772627 0.14402096 +C -1.70634999 -2.89849999 12.88250003 0.04338668 0.04746467 -0.14283665 +C 2.51166002 9.96543993 4.07158003 0.02719751 0.07040589 -0.14918007 +C -2.06883996 -0.50277104 11.37239997 -0.02787814 -0.07006313 0.14968966 +C 2.54987996 9.12314002 2.79859000 -0.19236505 0.10207235 -0.01644126 +C -2.10706004 0.33952302 12.64540004 0.19239655 -0.10186305 0.01617954 +C 1.28371003 8.50208005 0.89076495 -0.13254843 0.09496144 0.15443343 +C -0.84089003 0.96058291 14.55320007 0.13271653 -0.09543548 -0.15285646 +C -0.13031198 8.32190006 0.38462200 0.05140111 0.19102060 -0.01524510 +C 0.57313197 1.14077000 15.05940001 -0.05148065 -0.19095294 0.01475907 +C 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5.21903001 8.10411994 0.23938298 -0.06542711 -0.06426845 -0.05015498 +60 +Lattice="5.3988 0.0 0.0 0.0 8.818 0.0 -1.48837597 0.0 11.05768112" Properties=species:S:1:pos:R:3:forces:R:3 subset=molcrystals energy=-386.04813328 stress="-0.0009369832017960751 1.9338504630362913e-06 -1.7974890924085565e-05 1.9338504630362913e-06 -0.0019030884800188444 4.849802387030313e-06 -1.7974890924085565e-05 4.849802387030313e-06 0.0034479168016080942" free_energy=-386.04813328 dataset=MAD index=250 pbc="T T T" +C 0.50583200 7.87937002 4.47488001 -0.00598345 -0.04872916 -0.06110157 +C 1.44926001 3.47027002 1.05391997 0.00864882 -0.04598937 0.06250393 +C 3.40460001 0.93863404 6.58278995 0.00574675 0.04848368 0.06172495 +C 2.46118002 5.34774003 10.00379996 -0.00912869 0.04546077 -0.06598661 +C -0.49766301 6.39015002 6.08053005 0.04163949 0.26378854 -0.19636288 +C 0.96460201 1.98098998 10.50600003 -0.04450259 0.26780557 0.19495835 +C 4.40808999 2.42786999 4.97712995 -0.04179501 -0.26431539 0.19681997 +C 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3.46948998 3.23771004 -0.09828902 0.05415354 -0.31038806 +N 3.84780998 0.93942704 8.76649001 -0.10046970 -0.05215535 -0.30887581 +N 2.01791003 5.34854000 7.82001995 0.09844051 -0.05465885 0.30966697 +N 1.29780001 8.80034002 3.88977995 -0.23853755 -0.18538695 -0.05656961 +N 0.65740201 4.39134002 1.63909998 0.23855090 -0.18532662 0.05566522 +N 2.61262003 0.01766677 7.16789995 0.23862120 0.18539541 0.05656956 +N 3.25302002 4.42665998 9.41860005 -0.23850562 0.18551996 -0.05554112 +N 0.98841202 8.75184631 2.55515997 -0.09520019 -0.15206678 0.16195977 +N 0.96686699 4.34295001 2.97373997 0.09357117 -0.15442843 -0.16366288 +N 2.92200002 0.06614999 8.50253000 0.09530036 0.15216277 -0.16241559 +N 2.94353999 4.47507001 8.08395995 -0.09334718 0.15426328 0.16361458 +80 +Lattice="9.5549 0.0 0.0 0.0 5.8171 0.0 0.0 0.0 15.2998" Properties=species:S:1:pos:R:3:forces:R:3 subset=molcrystals energy=-494.74451637 stress="0.006237278287714733 -0.002273534173892247 0.005193014454202677 -0.002273534173892247 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-4.22020000 7.04980004 11.13150006 -0.29426197 -0.11679661 -0.11872391 +S -0.78523198 2.03161998 6.35431000 0.03829993 -0.26062337 -0.01147310 +S 1.66497998 6.04408005 8.24685001 -0.03833121 0.26060019 0.01140584 +S 3.51036007 7.79182000 2.77997994 0.01244612 0.05913447 0.22941369 +S -2.63060998 0.28388697 11.82119994 -0.01251494 -0.05925163 -0.22994728 +S 0.04254168 1.55024002 1.28105997 -0.19307678 -0.13504000 0.04561812 +S 0.83720603 6.52546001 13.32010004 0.19295614 0.13535861 -0.04618439 +64 +Lattice="7.139 0.0 0.0 -1.24799648 8.99382593 0.0 -0.37378174 -2.64459888 8.79750078" Properties=species:S:1:pos:R:3:forces:R:3 subset=molcrystals energy=-370.81174397 stress="0.004223864979767904 -0.0010969268039390432 -0.0017200479673857441 -0.0010969268039390432 -0.0015461376653736778 0.0011063095210532734 -0.0017200479673857441 0.0011063095210532734 -0.001149348671110006" free_energy=-370.81174397 dataset=MAD index=253 pbc="T T T" +C 2.44357997 2.62980000 0.52812198 -0.17864958 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-0.08728020 +C 0.83766703 1.92424001 5.63458996 0.02595914 0.06397564 0.08728020 +C 5.25616003 -1.72778000 6.81791003 0.14155869 0.13860875 -0.00293874 +C 0.26105799 8.07700999 1.97958996 -0.14155869 -0.13860875 0.00293874 +C 4.80748999 -0.85337897 5.63500001 0.04693000 -0.09557400 0.09649910 +C 0.70973102 7.20261004 3.16249998 -0.04693000 0.09557400 -0.09649910 +C 5.31509000 6.53103002 6.50725004 -0.15105903 0.11940640 0.06445411 +C 0.20213496 -0.18180797 2.29025004 0.15105903 -0.11940640 -0.06445411 +H 6.41917997 -0.66595304 8.27841999 -0.10387962 0.01854446 0.02831403 +H -0.90196103 7.01517999 0.51908501 0.10387962 -0.01854446 -0.02831403 +H 2.76322996 -1.27884997 7.72624002 -0.03327647 -0.02552188 -0.01429551 +H 2.75400003 7.62808005 1.07125997 0.03327647 0.02552188 0.01429551 +H 6.26174000 2.93348003 1.39009002 0.02739545 0.04648003 0.02307648 +H -0.74451396 3.41573997 7.40740997 -0.02739545 -0.04648003 -0.02307648 +H 5.33098996 4.21100002 0.59904303 0.00645832 -0.01688869 0.00888012 +H 0.18623399 2.13823003 8.19846004 -0.00645832 0.01688869 -0.00888012 +H 2.09411999 3.43147003 2.47883001 -0.01551141 -0.00702572 -0.02726867 +H 3.42310001 2.91776005 6.31866998 0.01551141 0.00702572 0.02726867 +H 2.78522001 4.56961999 1.31933999 -0.01528643 -0.05196733 0.04398548 +H 2.73200003 1.77960001 7.47816000 0.01528643 0.05196733 -0.04398548 +H 3.61279999 1.99844997 3.88761999 0.05439621 -0.03549045 -0.03267125 +H 1.90442002 4.35078002 4.90987999 -0.05439621 0.03549045 0.03267125 +H 4.00184997 1.10155002 2.39569996 0.01840832 -0.01473053 0.04752948 +H 1.51537997 5.24767997 6.40180003 -0.01840832 0.01473053 -0.04752948 +H 5.31232997 1.74968001 3.40757996 -0.04713505 -0.00247518 0.01528731 +H 0.20488598 4.59954997 5.38992002 0.04713505 0.00247518 -0.01528731 +H 3.98231000 4.50990001 4.01091002 0.04697856 0.01960950 -0.01917591 +H 1.53490997 1.83931999 4.78658997 -0.04697856 -0.01960950 0.01917591 +H 5.69052002 4.25592001 3.56541997 -0.02352831 0.02631571 0.00864082 +H -0.17329701 2.09330998 5.23208002 0.02352831 -0.02631571 -0.00864082 +H 4.68053999 5.37869001 2.61214003 0.00162432 -0.02065415 0.05768011 +H 0.83668201 0.97054106 6.18535996 -0.00162432 0.02065415 -0.05768011 +H 3.22686997 6.52201999 7.04411999 0.03112057 0.02065444 -0.00325846 +H 2.29034997 -0.17279000 1.75338000 -0.03112057 -0.02065444 0.00325846 +H 3.91348003 -0.27000203 5.89460000 0.02382911 -0.00565585 -0.05356714 +H 1.60373997 6.61923003 2.90289998 -0.02382911 0.00565585 0.05356714 +H 3.32868351 7.51334589 4.76240001 0.01259286 0.03099600 0.01301311 +H 2.18853346 -1.16412589 4.03509998 -0.01259286 -0.03099600 -0.01301311 +H 5.61074001 -0.15396897 5.36073000 -0.05003924 -0.01956664 -0.00913004 +H -0.09351451 6.50320004 3.43676998 0.05003924 0.01956664 0.00913004 +H 5.18930999 5.91457003 5.60854997 0.00927343 0.00470463 0.01113308 +H 0.32790902 0.43465897 3.18895002 -0.00927343 -0.00470463 -0.01113308 +H 0.23046198 -1.73768000 6.31742003 0.00227101 -0.05003406 0.00697811 +H 5.28675998 8.08689998 2.48008004 -0.00227101 0.05003406 -0.00697811 +H 5.60720000 5.87923999 7.33983003 0.00131092 0.02795786 -0.04112509 +H -0.08997637 0.46998397 1.45766996 -0.00131092 -0.02795786 0.04112509 +N 5.44687999 -0.90543997 8.02278002 -0.29700866 -0.04008700 -0.02634223 +N 0.07033901 7.25467005 0.77471997 0.29700866 0.04008700 0.02634223 +O 1.20154998 2.51838997 0.28046204 0.48425748 -0.07408603 0.02250008 +O 4.31566997 3.83082997 8.51703997 -0.48425748 0.07408603 -0.02250008 +110 +Lattice="8.2951 0.0 0.0 3.27743085 8.33090108 0.0 2.33396669 2.39107245 18.58502249" Properties=species:S:1:pos:R:3:forces:R:3 subset=molcrystals energy=-738.53528615 stress="0.0006492890774305324 0.0017827302326842193 0.0015814196556774524 0.0017827302326842193 -0.0019851901336644445 0.0024933056244481684 0.0015814196556774524 0.0024933056244481684 -0.003808092791263878" free_energy=-738.53528615 dataset=MAD index=254 pbc="T T T" +C 3.47665001 7.05761000 7.70155991 0.19189930 0.01377156 0.00873962 +C 10.42980004 3.66437000 10.88349994 -0.19189930 -0.01377156 -0.00873962 +C 10.64340002 6.17035001 7.39803992 0.05419474 -0.00203290 0.01903367 +C 3.26310003 4.55162002 11.18700004 -0.05419474 0.00203290 -0.01903367 +C 9.33277003 6.62642000 7.16839000 0.07277177 -0.14379109 0.01100237 +C 4.57372999 4.09555001 11.41659997 -0.07277177 0.14379109 -0.01100237 +C 8.33081000 5.73061996 6.81680003 0.11130672 -0.02293495 -0.00391963 +C 5.57569001 4.99135001 11.76819997 -0.11130672 0.02293495 0.00391963 +C 8.62052999 4.35703003 6.70013998 -0.13787149 -0.11226403 -0.01191473 +C 5.28597000 6.36495000 11.88489998 0.13787149 0.11226403 0.01191473 +C 9.92919999 3.89352998 6.94773002 -0.05850346 0.15443230 0.03627661 +C 3.97730005 6.82844003 11.63730009 0.05850346 -0.15443230 -0.03627661 +C 2.63350001 4.79268001 7.28645005 -0.14381162 0.06390013 -0.01825926 +C 11.27300002 5.92928997 11.29859995 0.14381162 -0.06390013 0.01825926 +C 6.60274999 3.10216996 6.89730997 0.24987958 0.13404273 -0.00754315 +C 7.30375001 7.61979997 11.68770006 -0.24987958 -0.13404273 0.00754315 +C 5.58785997 2.18827998 6.34392996 -0.03352837 -0.04482704 0.01301538 +C 8.31863997 8.53369001 12.24109996 0.03352837 0.04482704 -0.01301538 +C 5.70375001 1.75213000 5.00439997 -0.10137455 -0.04168471 0.10342957 +C 8.20275000 8.96983997 13.58060003 0.10137455 0.04168471 -0.10342957 +C 4.80592000 0.83220197 4.47191993 -0.09180375 0.09796365 0.13070854 +C 9.10057996 9.88976997 14.11309995 0.09180375 -0.09796365 -0.13070854 +C 7.01216000 8.68757003 5.25692991 -0.06267808 0.09867225 0.01782961 +C 6.89432998 2.03439996 13.32810001 0.06267808 -0.09867225 -0.01782961 +C 6.88266995 9.12492997 6.58990998 0.08318379 -0.03066810 -0.11662529 +C 7.02382004 1.59704005 11.99510005 -0.08318379 0.03066810 0.11662529 +C 4.52472997 1.69007002 7.12111992 0.12074354 0.00739240 -0.07864429 +C 9.38176998 9.03190001 11.46389997 -0.12074354 -0.00739240 0.07864429 +C 4.87065002 7.97772004 4.55198997 0.29284999 0.14140473 0.07307143 +C 9.03585000 2.74424997 14.03299999 -0.29284999 -0.14140473 -0.07307143 +C 3.91757004 6.98144002 4.04264996 -0.02572474 -0.04986306 -0.05297051 +C 9.98891995 3.74052996 14.54240003 0.02572474 0.04986306 0.05297051 +C 4.15235000 5.60321003 4.23049008 -0.13452140 0.08324820 -0.04117637 +C 9.75415004 5.11876001 14.35450007 0.13452140 -0.08324820 0.04117637 +C 3.28554003 4.65631997 3.68989007 -0.06299593 0.13112575 0.00680237 +C 10.62099997 6.06564998 14.89510009 0.06299593 -0.13112575 -0.00680237 +C 10.44249999 5.07141003 2.96816005 -0.06631411 -0.04170398 0.02541274 +C 3.46401002 5.65056000 15.61689999 0.06631411 0.04170398 -0.02541274 +C 10.20620000 6.44813001 2.78136998 0.12267287 -0.04892149 0.06730705 +C 3.70028999 4.27383995 15.80369991 -0.12267287 0.04892149 -0.06730705 +C 11.07530002 7.38455999 3.31920008 0.06970218 -0.12513079 0.03015968 +C 2.83116001 3.33740998 15.26579992 -0.06970218 0.12513079 -0.03015968 +C 8.32563998 4.13769000 2.41750999 0.20901870 0.07728799 0.06721144 +C 5.58085997 6.58428002 16.16750005 -0.20901870 -0.07728799 -0.06721144 +C 7.51369998 3.21111002 1.59045995 -0.00869537 0.02748767 0.01673144 +C 6.39279999 7.51086001 16.99460008 0.00869537 -0.02748767 -0.01673144 +C 8.18362997 2.36645998 0.68057702 -0.09630509 0.01689741 0.03111059 +C 5.72286999 8.35551002 17.90439994 0.09630509 -0.01689741 -0.03111059 +C 9.79711000 3.90827996 18.43629994 -0.12315942 0.06916189 0.07387101 +C 4.10939001 6.81370000 0.14876604 0.12315942 -0.06916189 -0.07387101 +C 8.40052664 3.91910244 18.50427912 -0.00401120 -0.04555785 -0.05205114 +C 5.50597332 6.80286757 0.08077757 0.00401120 0.04555785 0.05205114 +C 5.37240001 2.34604996 0.81379297 0.08002196 -0.02938559 -0.02937846 +C 8.53409001 8.37592002 17.77119997 -0.08002196 0.02938559 0.02937846 +C 6.10486000 3.18052997 1.65497005 0.10721840 -0.03187641 -0.06357332 +C 7.80164004 7.54144002 16.93010002 -0.10721840 0.03187641 0.06357332 +Cl 11.31120002 8.69000001 8.38136992 0.05081510 -0.20653274 -0.11020928 +Cl 2.59529003 2.03198003 10.20369996 -0.05081510 0.20653274 0.11020928 +Cl 6.32903997 3.65906997 8.57677991 0.01343785 -0.10423051 -0.32712514 +Cl 7.57745004 7.06290004 10.00830000 -0.01343785 0.10423051 0.32712514 +Cl 0.86821800 1.24248003 4.90821003 0.13061984 -0.29577164 -0.18973312 +Cl 13.03830003 9.47948998 13.67680001 -0.13061984 0.29577164 0.18973312 +Cl 7.40556000 5.27852999 3.41937001 0.13583892 -0.28785232 -0.20694488 +Cl 6.50094005 5.44344000 15.16570006 -0.13583892 0.28785232 0.20694488 +H 9.10381002 7.68605999 7.24616999 0.02146826 0.02831303 0.01899274 +H 4.80267999 3.03590999 11.33890008 -0.02146826 -0.02831303 -0.01899274 +H 7.31960998 6.08183000 6.61702999 0.00701406 0.00821990 0.01525164 +H 6.58688996 4.64013999 11.96799993 -0.00701406 -0.00821990 -0.01525164 +H 1.85240005 2.83112002 6.87653006 -0.01918082 -0.00251298 -0.01051388 +H 12.05404997 7.89084999 11.70850005 0.01918082 0.00251298 0.01051388 +H 3.64716998 4.44586003 7.48080999 0.00427141 -0.00861954 0.00368023 +H 10.25930002 6.27610998 11.10420005 -0.00427141 0.00861954 -0.00368023 +H 6.51704002 2.14164998 4.39449993 -0.01168360 -0.02348645 0.03373855 +H 7.38945004 8.58031999 14.19050007 0.01168360 0.02348645 -0.03373855 +H 4.89229001 0.49318200 3.43967006 -0.00580402 0.01071701 0.01638141 +H 9.01419999 10.22879999 15.14540001 0.00580402 -0.01071701 -0.01638141 +H 6.07285997 8.73267000 7.20444996 0.01618919 -0.00526416 0.00709722 +H 7.83362998 1.98930998 11.38060004 -0.01618919 0.00526416 -0.00709722 +H 4.41734001 2.00198002 8.15776999 0.01950812 0.00855743 0.01356228 +H 9.48916002 8.72000005 10.42730008 -0.01950812 -0.00855743 -0.01356228 +H 5.00363999 5.28630998 4.83122009 -0.01786883 0.00951552 -0.03890911 +H 8.90286004 5.43565999 13.75379999 0.01786883 -0.00951552 0.03890911 +H 3.45204000 3.59197000 3.85855992 -0.01384365 0.00023740 -0.00679476 +H 10.45450002 7.13000001 14.72649992 0.01384365 -0.00023740 0.00679476 +H 9.34812000 6.77284003 2.20008994 -0.01582225 0.00853715 -0.01203022 +H 4.55837997 3.94913998 16.38490002 0.01582225 -0.00853715 0.01203022 +H 10.88665083 8.44444412 3.16198009 0.01982328 0.01090545 0.00779570 +H 3.01984911 2.27749888 15.42300003 -0.01982328 -0.01090545 -0.00779570 +H 9.27077996 2.38694001 0.63742092 -0.01733024 0.01255018 0.01378444 +H 4.63571003 8.33502999 17.94760008 0.01733024 -0.01255018 -0.01378444 +H 10.29599996 3.26108000 17.72099996 -0.02072659 0.00997104 0.01516056 +H 3.61049001 7.46088996 0.86400896 0.02072659 -0.00997104 -0.01516056 +H 4.28474002 2.31157999 0.85790397 0.03211237 0.00683606 0.00097236 +H 9.62175000 8.41038999 17.72709994 -0.03211237 -0.00683606 -0.00097236 +H 5.57685996 3.81923999 2.36119997 0.03670487 0.00704962 -0.03271778 +H 8.32963997 6.90272998 16.22380003 -0.03670487 -0.00704962 0.03271778 +N 7.64314995 3.46173996 6.25185995 -0.15159005 0.08172121 0.37271167 +N 6.26335002 7.26023998 12.33320008 0.15159005 -0.08172121 -0.37271167 +N 6.11592003 7.75948000 4.71831998 -0.31621362 0.10447347 -0.00476166 +N 7.79058000 2.96249003 13.86669991 0.31621362 -0.10447347 0.00476166 +N 9.60434998 4.11935001 2.38522000 -0.30713374 0.10147658 -0.01460168 +N 4.30214999 6.60262005 16.19980007 0.30713374 -0.10147658 0.01460168 +N 7.64789002 3.02824998 17.60439995 0.03794011 0.05461946 0.06479837 +N 6.25860004 7.69372001 0.98067402 -0.03794011 -0.05461946 -0.06479837 +O 4.65605004 6.81301002 7.55477001 -0.36200275 0.03145339 0.10957414 +O 9.25043996 3.90895997 11.03030006 0.36200275 -0.03145339 -0.10957414 +O 6.43499004 3.25643999 17.44299999 0.11110141 0.01837116 0.02437414 +O 7.47151004 7.46554003 1.14203997 -0.11110141 -0.01837116 -0.02437414 +O 11.53433086 10.42264111 17.06000003 -0.03487488 0.09004241 0.07128559 +O 2.37215917 0.29932896 1.52504996 0.03487488 -0.09004241 -0.07128559 3 -Lattice="7.64031057 0.0 0.0 0.0 4.66035035 0.0 0.0 0.0 24.999999999999996" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-15.51199467 dataset=Alexandria pbc="T T T" -Te 6.60025702 4.57493163 12.50000000 3.46200000 -0.00100000 0.00652660 0.00000000 0.00000000 -Te 2.99988329 2.24475645 12.50000000 3.43100000 -0.00300000 -0.00505219 0.00000000 0.00000000 -Hf 0.44702090 2.24475645 12.50000000 8.12100000 0.02500000 -0.00147441 0.00000000 0.00000000 +Lattice="3.71283457 0.0 0.0 -1.85641729 3.21540906 0.0 0.0 -0.0 4.54793742" Properties=species:S:1:pos:R:3:forces:R:3 subset=randcomp energy=7.26745639 stress="-0.11203199601700242 -0.0 -0.0 -0.0 -0.11203199601076093 -0.0 -0.0 -0.0 -1.4143270091461817" free_energy=7.26745639 dataset=MAD index=255 pbc="T T T" +Al 0.00000000 0.00000000 3.77663384 0.00000000 -0.00000000 -42.38740472 +Kr 1.85641730 1.07180301 2.27396871 -0.00000000 -0.00000000 -1.85230348 +Ta 0.00000000 0.00000000 0.77130358 0.00000000 0.00000000 44.23970820 +2 +Lattice="0.0 2.95075674 2.95075674 2.95075674 0.0 2.95075674 2.95075674 2.95075674 0.0" Properties=species:S:1:pos:R:3:forces:R:3 subset=randcomp energy=-10.17483158 stress="-0.05031053126948737 0.0 0.0 0.0 -0.05031053126948737 -0.0 0.0 -0.0 -0.05031053126948737" free_energy=-10.17483158 dataset=MAD index=256 pbc="T T T" +Cr 4.42613511 4.42613511 4.42613511 0.00000000 0.00000000 0.00000000 +Ho 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 4 -Lattice="3.50369358 0.0 0.0 0.0 7.54577839 0.0 0.0 0.0 24.999999999999996" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-19.93734881 dataset=Alexandria pbc="T T T" -Pb 0.00000000 0.04244832 12.50000000 11.85000000 -0.00000000 -0.00000000 0.00414645 0.00000000 -Pb 0.00000000 3.81533752 12.50000000 11.85000000 -0.00000000 -0.00000000 0.00414645 0.00000000 -O 1.75184679 5.21094523 12.50000000 4.89800000 0.00000000 0.00000000 -0.00414645 -0.00000000 -O 1.75184679 1.43805603 12.50000000 4.89800000 0.00000000 0.00000000 -0.00414645 -0.00000000 -6 -Lattice="3.45473288 -2.863e-05 0.0 -0.00013912 12.61755429 0.0 0.0 0.0 26.083124616227366" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-24.29477891 dataset=Alexandria pbc="T T T" -P 0.86359950 5.75363697 13.53741589 2.50000000 -0.01200000 -0.00074634 0.00093852 0.00192291 -P 2.59083627 12.06190342 13.53700963 2.50000000 -0.01200000 0.00141926 0.00082857 0.00374491 -Co 0.86356422 12.58163114 12.50000000 8.27200000 0.52900000 -0.00141032 -0.00240319 -0.00283291 -Co 2.59092577 6.27295702 12.50002766 8.27200000 0.52900000 0.00066661 -0.00340932 -0.00163850 -Rb 0.86354340 9.19382059 13.58312462 7.31700000 -0.00100000 -0.00005019 0.00195757 -0.00054551 -Rb 2.59077736 2.88522697 13.58311159 7.31700000 -0.00100000 0.00012098 0.00208786 -0.00065090 -3 -Lattice="4.05586224 0.0 0.0 -2.02793112 3.51247973 0.0 0.0 0.0 28.23313569024151" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-9.62472696 dataset=Alexandria pbc="T T T" -Ge 0.00000000 0.00000000 14.11656785 11.97500000 -0.00000000 0.00000000 0.00000000 0.00000000 -Br 2.02793114 1.17082656 15.73313569 4.82500000 -0.00000000 -0.00000000 0.00000000 0.00008252 -Br -0.00000002 2.34165317 12.50000000 4.82500000 -0.00000000 0.00000000 -0.00000000 -0.00008252 -5 -Lattice="5.45264093 0.02902839 0.0 -4.50113545 3.06768279 0.0 0.0 0.0 30.678449705743866" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-32.29097865 dataset=Alexandria pbc="T T T" -Zr -2.11337613 2.52154071 14.05345033 9.99900000 -0.00000000 0.00188090 -0.00024970 0.02656331 -Zr 3.23907816 0.88839490 16.62462013 9.99900000 -0.00000000 -0.00102916 -0.00012213 -0.02664903 -Zr 0.56289981 1.70474270 15.33906594 10.02200000 0.00000000 -0.00046500 0.00053975 0.00018237 -Dy -0.28052490 0.26477046 12.50000000 7.93100000 0.00000000 0.00280764 0.00015157 0.00814038 -Dy 0.45474275 0.04837626 18.17844971 7.93000000 0.00000000 -0.00319438 -0.00031950 -0.00823702 -8 -Lattice="6.23996686 -0.0 0.0 -3.11998358 5.40396929 0.0 0.0 0.0 27.643979439142658" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-29.08916277 dataset=Alexandria pbc="T T T" -Li -3.11998355 5.40396924 13.82199016 2.17700000 0.00400000 -0.00000000 -0.00000000 0.00000000 -Mn -0.00000016 3.60264627 13.82198998 11.49400000 2.82500000 -0.00000000 -0.00000000 0.00000000 -Cl -0.94503348 5.18473312 15.14397926 5.07100000 0.15300000 0.00276863 0.00118949 0.00077156 -Cl 1.84264402 3.63002558 15.14397944 5.07100000 0.15300000 -0.00035418 -0.00299245 0.00077156 -Cl -0.89761086 1.99317993 15.14397944 5.07100000 0.15300000 -0.00241444 0.00180296 0.00077156 -Cl 0.89761091 1.99317988 12.50000000 5.07100000 0.15300000 0.00241444 0.00180296 -0.00077156 -Cl -1.84264434 3.63002548 12.50000018 5.07100000 0.15300000 0.00035418 -0.00299245 -0.00077156 -Cl 0.94503323 5.18473296 12.50000018 5.07100000 0.15300000 -0.00276863 0.00118949 -0.00077156 +Lattice="4.89402503 0.0 0.0 0.0 4.89402503 0.0 0.0 0.0 4.2137007" Properties=species:S:1:pos:R:3:forces:R:3 subset=randcomp energy=-10.54664054 stress="-0.22320495480793873 -0.0 -0.0 -0.0 -0.2932112640773843 -0.0 -0.0 -0.0 0.03672043101629061" free_energy=-10.54664054 dataset=MAD index=257 pbc="T T T" +Br 0.00000000 2.44701251 0.00000000 -0.00000000 0.00000000 0.00000000 +In 2.44701251 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 +Lu 0.00000000 0.00000000 2.10685035 0.00000000 0.00000000 0.00000000 +Sm 2.44701251 2.44701251 0.00000000 0.00000000 0.00000000 0.00000000 10 -Lattice="10.46275678 6.59e-06 0.0 2.243e-05 9.63187105 0.0 0.0 0.0 28.44095493988526" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-28.68843867 dataset=Alexandria pbc="T T T" -Ge 10.46275885 0.88932042 14.22047729 12.27800000 -0.00000000 -0.00000002 -0.00729063 0.00000000 -Ge 5.23139157 5.70525275 14.22047747 12.27800000 -0.00000000 -0.00000002 -0.00729063 -0.00000000 -I 8.36816525 2.27328808 14.30167687 4.28100000 0.00000000 0.00164720 0.00325470 -0.00118526 -I 2.09460296 2.27328509 14.13927789 4.28100000 0.00000000 -0.00164719 0.00325470 0.00118526 -I 7.32599246 7.08922372 14.30167724 4.28100000 0.00000000 -0.00164719 0.00325470 -0.00118526 -I 3.13679797 7.08922050 14.13927789 4.28100000 0.00000000 0.00164720 0.00325470 0.00118526 -Cl 0.06487422 9.21012045 15.94095494 5.10400000 0.00000000 -0.00243712 0.00039061 -0.00513423 -Cl 10.39792483 9.21012782 12.50000055 5.10400000 0.00000000 0.00243712 0.00039061 0.00513423 -Cl 5.16653512 4.39418872 15.94095457 5.10400000 0.00000000 0.00243712 0.00039061 -0.00513423 -Cl 5.29624139 4.39418803 12.50000000 5.10400000 0.00000000 -0.00243712 0.00039061 0.00513423 -8 -Lattice="7.03926734 0.0 0.0 0.0 7.03796623 0.0 0.0 0.0 28.130551137189585" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-35.83395513 dataset=Alexandria pbc="T T T" -Tl 0.59224263 4.30793976 14.06527539 11.21100000 -0.00000000 -0.00242952 0.00000000 0.00000000 -Tl 4.11187567 0.78895665 14.06527539 11.21100000 -0.00000000 -0.00242952 0.00000000 0.00000000 -As 2.35167463 2.54684883 15.63055114 2.73700000 -0.00000000 0.00001496 0.00480119 -0.00121723 -As 2.35167449 6.06903056 12.50000000 2.73700000 -0.00000000 0.00001496 -0.00480119 0.00121723 -As 5.87130830 6.06583187 15.63055023 2.73700000 -0.00000000 0.00001496 0.00480119 -0.00121723 -As 5.87130816 2.55004751 12.50000073 2.73700000 -0.00000000 0.00001496 -0.00480119 0.00121723 -La 4.11045346 4.30793983 14.06527521 8.58200000 0.00000000 0.00239960 0.00000000 0.00000000 -La 0.59081986 0.78895665 14.06527539 8.58200000 0.00000000 0.00239960 0.00000000 0.00000000 -12 -Lattice="7.60940572 -3.16e-06 0.0 1.464e-05 8.60439112 0.0 0.0 0.0 32.483416947400784" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-33.42101636 dataset=Alexandria pbc="T T T" -Na 7.60940401 0.02311753 16.24171050 6.01700000 0.00000000 -0.00000000 -0.00032618 0.00000000 -Na 3.80470847 4.32531458 16.24170668 6.01700000 0.00000000 -0.00000000 -0.00032618 -0.00000000 -In 5.58654128 0.02555152 19.98340930 11.26100000 0.00000000 -0.00223894 -0.00376240 0.00304821 -In 2.02286019 0.02555162 12.50000000 11.26100000 0.00000000 0.00223893 -0.00376240 -0.00304821 -In 5.82757029 4.32774569 19.98341695 11.26100000 0.00000000 0.00223893 -0.00376240 0.00304821 -In 1.78184582 4.32774857 12.50000764 11.26100000 0.00000000 -0.00223894 -0.00376240 -0.00304821 -In 0.00001412 4.31793987 16.24170375 11.26200000 -0.00000000 0.00000002 0.00898612 -0.00000000 -In 3.80470966 0.01574273 16.24171320 11.26200000 -0.00000000 0.00000002 0.00898612 0.00000000 -Te 5.70907724 6.47695924 17.80907874 3.40200000 -0.00000000 0.00018388 -0.00056757 -0.00115109 -Te 1.90034999 6.47697906 14.67434338 3.40200000 -0.00000000 -0.00018388 -0.00056757 0.00115109 -Te 5.70504545 2.17478192 17.80907357 3.40200000 -0.00000000 -0.00018388 -0.00056757 -0.00115109 -Te 1.90436690 2.17476535 14.67433821 3.40200000 -0.00000000 0.00018388 -0.00056757 0.00115109 -17 -Lattice="10.34648837 3e-08 0.0 -5.17324469 8.96032214 0.0 0.0 0.0 28.321958988536977" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-48.6881956 dataset=Alexandria pbc="T T T" -In 5.17324395 6.01198892 15.82195899 11.33700000 -0.00000000 0.00000000 -0.00373804 -0.00187359 -In 2.55333141 1.47416663 15.82195899 11.33700000 -0.00000000 0.00323724 0.00186902 -0.00187359 -In 7.79315700 1.47416665 15.82195899 11.33700000 -0.00000000 -0.00323724 0.00186902 -0.00187359 -In 2.61991238 7.48615554 15.82195899 11.33700000 -0.00000000 -0.00323724 -0.00186902 -0.00187359 -In -0.00000022 2.94833334 15.82195899 11.33700000 -0.00000000 -0.00000000 0.00373804 -0.00187359 -In -2.61991332 7.48615552 15.82195899 11.33700000 -0.00000000 0.00323724 -0.00186902 -0.00187359 -In 5.17324398 0.00000001 14.06203624 11.34000000 0.00000000 0.00000000 -0.00000000 -0.00003317 -In -2.58662234 4.48016107 14.06203606 11.34000000 0.00000000 0.00000000 -0.00000000 -0.00003317 -In 2.58662179 4.48016117 14.06203606 11.34000000 0.00000000 0.00000000 -0.00000000 -0.00003317 -Pb -2.36509767 7.33903769 12.50000000 11.92800000 -0.00000000 -0.00050131 0.00028943 0.00205969 -Pb -0.00000023 3.24256900 12.50000000 11.92800000 -0.00000000 0.00000000 -0.00057886 0.00205969 -Pb 2.36509674 7.33903771 12.50000000 11.92800000 -0.00000000 0.00050131 0.00028943 0.00205969 -Pb 7.53834135 1.62128448 12.50000000 11.92800000 -0.00000000 0.00050131 -0.00028943 0.00205969 -Pb 2.80814689 1.62128437 12.50000000 11.92800000 -0.00000000 -0.00050131 -0.00028943 0.00205969 -Pb 5.17324397 5.71775326 12.50000000 11.92800000 -0.00000000 -0.00000000 0.00057886 0.00205969 -Pb -0.00000034 5.97354804 15.01033321 12.00400000 0.00000000 0.00000000 -0.00000000 -0.00050854 -Pb 5.17324407 2.98677404 15.01033339 12.00400000 0.00000000 0.00000000 -0.00000000 -0.00050854 -6 -Lattice="6.46653078 9.48e-06 0.0 8.457e-05 3.91478451 0.0 0.0 0.0 30.333141744992595" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-20.89415744 dataset=Alexandria pbc="T T T" -Mg 3.23335546 3.19637344 13.31681972 6.22100000 -0.00000000 -0.00000036 -0.01651963 -0.00764091 -Mg 0.00009177 3.08645498 17.83314174 6.32000000 -0.00000000 -0.00000021 -0.00963232 0.01167525 -Pt 6.46659797 3.19086480 12.86929967 8.69800000 0.00000000 0.00000016 0.00721772 0.00387996 -Se 4.92581368 1.23357469 12.50000529 3.81400000 -0.00000000 -0.00334261 0.00727092 -0.00319499 -Se 1.54082401 1.23361510 12.50000000 3.81400000 -0.00000000 0.00334292 0.00727093 -0.00319499 -Se 0.00004635 1.12779935 16.54138599 3.87200000 -0.00000000 0.00000009 0.00439237 -0.00152432 -12 -Lattice="7.42327289 -0.0 0.0 6e-08 7.07808886 0.0 0.0 0.0 29.342139038794407" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-36.9795386 dataset=Alexandria pbc="T T T" -Cu 1.06270308 3.53904443 15.39654432 15.29000000 0.17800000 -0.01135983 0.00000000 0.01809556 -Ni 0.82214566 0.00000000 15.54637897 14.32900000 1.38100000 0.02113252 -0.00000000 0.01656431 -Ni 3.13833480 2.16379746 14.48285184 14.33000000 1.28300000 0.00140908 -0.01222517 -0.00233931 -Ni 3.13833482 4.91429140 14.48285184 14.33000000 1.28300000 0.00140908 0.01222517 -0.00233931 -Br 4.83496176 3.53904443 15.59576313 4.82900000 0.24000000 -0.00506236 0.00000000 -0.00975445 -Br 0.64360646 1.72529626 13.77154042 4.83100000 0.18800000 -0.00051211 -0.00094269 -0.00091888 -Br 3.51538362 3.53904443 12.50000000 4.83400000 0.22900000 -0.00288930 0.00000000 -0.00495267 -Br 1.99232480 1.74995809 16.84213904 4.83100000 0.18600000 -0.00051944 -0.00021475 -0.00327612 -Br 6.16580750 0.00000000 16.61395441 4.80600000 0.35100000 -0.00199193 0.00000000 -0.00224896 -Br 0.64360649 5.35279267 13.77154042 4.83100000 0.18800000 -0.00051211 0.00094269 -0.00091888 -Br 4.12973491 7.07808886 14.04334912 4.81600000 0.29800000 -0.00058416 0.00000000 -0.00463514 -Br 1.99232483 5.32813069 16.84213885 4.83100000 0.18600000 -0.00051944 0.00021475 -0.00327612 -8 -Lattice="6.20739667 -5e-08 0.0 2.3e-07 6.1609422 0.0 0.0 0.0 28.261337128079735" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-21.11096284 dataset=Alexandria pbc="T T T" -Br 0.00000513 4.33610932 12.50000000 4.80900000 -0.00000000 0.00000000 0.00339984 0.00431077 -Br 3.10370639 1.25563850 12.50001169 4.80900000 -0.00000000 0.00000000 0.00339984 0.00431077 -Ag 4.64957392 2.80164167 14.21347241 9.46400000 -0.00000000 0.00187857 -0.00010823 -0.00057081 -Ag 1.55783929 2.80164181 14.21347186 9.46400000 -0.00000000 -0.00187857 -0.00010823 -0.00057081 -Ag 1.54587446 5.88211131 14.21347040 9.46400000 -0.00000000 0.00187857 -0.00010823 -0.00057081 -Ag 4.66154084 5.88211079 14.21346766 9.46400000 -0.00000000 -0.00187857 -0.00010823 -0.00057081 -Cl 0.00000731 1.26855500 15.76133402 5.05700000 0.00000000 -0.00000000 -0.00318339 -0.00316914 -Cl 3.10370576 4.34902657 15.76133713 5.05700000 0.00000000 -0.00000000 -0.00318339 -0.00316914 -8 -Lattice="9.28488789 0.79713389 0.0 -2.14971168 3.53817921 0.0 0.0 0.0 28.790989003249745" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-41.27816889 dataset=Alexandria pbc="T T T" -Ce -0.05203081 0.62707106 15.12138524 9.26000000 0.33000000 -0.00259145 -0.00057166 -0.00253338 -Ce 3.70161328 2.90655931 13.89157345 9.25900000 0.09800000 0.00317189 0.00475644 -0.00690117 -Cu 0.77220879 3.55601295 14.86469807 15.37800000 -0.01300000 0.00299630 -0.01395597 0.03586575 -Cu 4.60305064 1.03099366 16.24502925 15.35100000 -0.01000000 -0.00675471 0.00248621 -0.00889257 -As 3.53512977 0.38242886 12.50000000 2.77600000 -0.01500000 0.00321474 0.00351416 -0.00492093 -As 6.35172797 2.09469319 14.96093800 2.82900000 -0.01400000 0.00007386 0.00180752 -0.00384802 -As -0.66133504 2.67836126 13.14481579 2.75500000 -0.02200000 0.00034025 0.00092477 -0.00805234 -As 2.24080790 2.02147671 16.29098900 2.77000000 -0.01300000 -0.00045089 0.00103851 -0.00071733 -12 -Lattice="5.11543802 1.7e-07 0.0 -1.32e-06 23.83150251 0.0 0.0 0.0 31.03915205472613" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-10.41654745 dataset=Alexandria pbc="T T T" -Cs 2.54857221 15.54196158 12.50000000 6.54300000 -0.00000000 -0.00071594 -0.00161434 -0.01628409 -Cs 2.56686449 8.28954110 12.50000000 6.54300000 -0.00000000 0.00071594 0.00161434 -0.01628409 -Cs 5.10629101 20.20529244 12.50000000 6.54300000 -0.00000000 -0.00071594 0.00161434 -0.01628409 -Cs 0.00914569 3.62621024 12.50000000 6.54300000 -0.00000000 0.00071594 -0.00161434 -0.01628409 -Cs 0.00000000 0.00000000 18.53915205 6.54200000 -0.00000000 0.00000000 -0.00000000 0.02142384 -Cs 2.55771835 11.91575134 18.53915205 6.54200000 -0.00000000 -0.00000000 -0.00000000 0.02142384 -K 2.53041467 19.74991762 16.73819222 7.53500000 -0.00000000 0.00180947 0.00642417 0.01014417 -K 2.58502203 4.08158482 16.73819222 7.53500000 -0.00000000 -0.00180947 -0.00642417 0.01014417 -K 5.08813389 15.99733616 16.73819222 7.53500000 -0.00000000 0.00180947 -0.00642417 0.01014417 -K 0.02730281 7.83416652 16.73819222 7.53500000 -0.00000000 -0.00180947 0.00642417 0.01014417 -K -0.00000066 11.91575125 14.48197754 7.53800000 -0.00000000 0.00000000 -0.00000000 -0.00914400 -K 2.55771901 0.00000008 14.48197754 7.53800000 -0.00000000 0.00000000 -0.00000000 -0.00914400 -6 -Lattice="7.71290384 0.0 0.0 0.0 3.79157071 0.0 0.0 0.0 30.779256485903083" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-2.8814917 dataset=Alexandria pbc="T T T" -Hg 5.78467780 2.84367803 12.50000000 10.42300000 0.00000000 -0.00000000 -0.00000000 -0.01787146 -Hg 5.78467788 0.94789268 18.27925649 10.42300000 0.00000000 0.00000000 -0.00000000 0.01787146 -Hg 1.92822596 2.84367803 12.50000000 10.42300000 0.00000000 -0.00000000 0.00000000 -0.01787146 -Hg 1.92822596 0.94789268 18.27925649 10.42300000 0.00000000 0.00000000 0.00000000 0.01787146 -Rb 3.85645192 0.00000000 15.38962824 7.30600000 -0.00000000 -0.00000000 0.00000000 0.00000000 -Rb 0.00000000 1.89578535 15.38962824 7.30600000 -0.00000000 -0.00000000 0.00000000 0.00000000 -4 -Lattice="3.65853027 0.0 0.0 0.0 3.66234027 0.0 0.0 0.0 29.377843857114676" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-17.94696589 dataset=Alexandria pbc="T T T" -Cr 2.80297254 0.17832623 14.68896388 10.49800000 3.01400000 0.00238770 0.00000000 0.00000000 -Cl 2.80520695 0.17808386 16.87784386 5.09000000 -0.09700000 -0.00093467 0.00026293 0.00279753 -Cl 2.80520695 0.17852429 12.50000000 5.09000000 -0.09700000 -0.00093467 -0.00026293 -0.00279753 -Cl 0.97593882 2.00949637 14.68896388 5.10600000 -0.04500000 -0.00051836 0.00000000 0.00000000 +Lattice="2.11925152 -6.17716376 0.0 2.11925152 6.17716376 0.0 0.0 0.0 7.90923012" Properties=species:S:1:pos:R:3:forces:R:3 subset=randcomp energy=-25.85356353 stress="-0.040970203545489164 -0.0 -0.0 -0.0 -0.4417728828402088 0.038635338411748724 -0.0 0.038635338411748724 -0.10377046967954359" free_energy=-25.85356353 dataset=MAD index=258 pbc="T T T" +Au 0.00000000 0.00000000 3.95461506 0.00000000 -4.87447192 1.01697929 +Mg 2.11925152 4.12869383 7.48244751 0.00000000 -5.49671364 -2.74343790 +Mn 2.11925152 0.54908920 5.93192259 0.00000000 0.41594934 -0.78560710 +Mo 2.11925152 -4.12869383 0.42678261 0.00000000 6.44537288 -1.97253698 +O 2.11925152 -0.54908920 1.97730753 0.00000000 -0.53654082 -0.36166189 +Pb 2.11925152 -4.12869383 3.52783245 0.00000000 15.22298649 -1.64607472 +Pr 2.11925152 2.85251700 1.97730753 0.00000000 0.61912993 -2.28613173 +S 2.11925152 -2.85251700 5.93192259 0.00000000 0.55954106 1.43252632 +Tm 2.11925152 4.12869383 4.38139767 0.00000000 -11.60977118 4.69696203 +Yb 0.00000000 0.00000000 0.00000000 0.00000000 -0.74548214 2.64898267 3 -Lattice="3.67969846 0.0 0.0 0.0 3.67969846 0.0 0.0 0.0 28.056755594452245" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-8.17224012 dataset=Alexandria pbc="T T T" -Cu 0.00000000 0.00000000 14.02837780 15.28000000 0.00000000 0.00000000 -0.00000000 0.00000000 -Br 0.00000000 1.83984923 15.55675559 4.82500000 0.00000000 0.00000000 0.00000000 0.00436220 -Br 1.83984923 0.00000000 12.50000000 4.82500000 0.00000000 0.00000000 -0.00000000 -0.00436220 -10 -Lattice="10.97606291 -1.33e-05 0.0 -5.48801994 9.50555596 0.0 0.0 0.0 25.546991674620102" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-20.41212991 dataset=Alexandria pbc="T T T" -Au 5.48803145 -0.00000665 12.84858299 9.61100000 0.00000000 -0.00000000 -0.00000000 -0.00238713 -Au -2.74400997 4.75277798 12.84857599 9.61100000 0.00000000 -0.00000000 0.00000000 -0.00238713 -Au 2.74402148 4.75277133 12.84857708 9.61100000 0.00000000 -0.00000000 0.00000000 -0.00238713 -Au 0.00000000 0.00000000 12.50000000 9.39500000 -0.00000000 0.00000000 0.00000000 0.00334317 -Br 2.39326348 9.49108286 13.04698561 4.78800000 -0.00000000 0.00886332 0.00095244 0.00063637 -Br -3.92817652 6.83259712 13.04698592 4.78800000 -0.00000000 -0.00525650 0.00719964 0.00063637 -Br 1.53495670 2.68735799 13.04698950 4.78800000 -0.00000000 -0.00360682 -0.00815209 0.00063637 -Br 3.09480726 0.01438299 13.04698748 4.78800000 -0.00000000 -0.00886332 -0.00095244 0.00063637 -Br 9.41613887 2.67293119 13.04699167 4.78800000 -0.00000000 0.00525650 -0.00719964 0.00063637 -Br 3.95308901 6.81818961 13.04698888 4.78800000 -0.00000000 0.00360682 0.00815209 0.00063637 -16 -Lattice="10.0361224 -1.824e-05 0.0 -5.01802046 8.69149495 0.0 0.0 0.0 31.335712264363806" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-19.45486026 dataset=Alexandria pbc="T T T" -Hg -0.23912032 3.62617663 17.35631745 10.44400000 -0.00000000 -0.00189950 -0.00070997 0.00109034 -Hg 1.99725566 6.67129599 17.35631937 10.44400000 -0.00000000 0.00156460 -0.00129002 0.00109034 -Hg -1.75806671 7.08549018 17.35631639 10.44400000 -0.00000000 0.00033490 0.00199999 0.00109034 -Hg 3.25997312 1.60600405 17.35631809 10.44400000 -0.00000000 0.00033488 -0.00199999 0.00109034 -Hg 4.77894402 5.06529939 17.35631617 10.44400000 -0.00000000 -0.00189949 0.00070998 0.00109034 -Hg 7.01530665 2.02017112 17.35631937 10.44400000 -0.00000000 0.00156461 0.00129001 0.00109034 -Hg 7.95479516 -0.00000863 12.50000000 10.42700000 0.00000000 0.00083946 -0.00000000 0.00251325 -Hg 6.05875493 6.88899164 12.50000725 10.42700000 0.00000000 -0.00041973 0.00072699 0.00251325 -Hg 1.04066291 1.80248085 12.50000384 10.42700000 0.00000000 -0.00041973 -0.00072699 0.00251325 -Hg 0.00001993 5.79432452 14.52148533 10.41800000 -0.00000000 0.00000000 0.00000000 -0.00592459 -Hg 5.01806936 2.89715792 14.52148533 10.41800000 -0.00000000 -0.00000000 -0.00000000 -0.00592459 -Se 3.28284127 8.69147300 16.47263386 3.73200000 0.00000000 -0.00346080 0.00000001 0.00016343 -Se -4.15037296 7.18869819 16.47264133 3.73200000 0.00000000 0.00173039 -0.00299713 0.00016343 -Se 0.86766023 1.50277718 16.47263834 3.73200000 0.00000000 0.00173041 0.00299712 0.00016343 -Se 0.00001968 5.79432113 18.83571226 3.75500000 -0.00000000 -0.00000000 -0.00000000 -0.00136145 -Se 5.01807252 2.89716062 18.83571226 3.75500000 -0.00000000 0.00000000 0.00000000 -0.00136145 -5 -Lattice="6.77392738 0.0 0.0 -3.38696369 5.86639319 0.0 0.0 0.0 27.04153537847182" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-18.13377889 dataset=Alexandria pbc="T T T" -Pb 3.38696369 0.00000000 12.50000153 11.96800000 -0.00000000 0.00000000 -0.00000000 0.00069467 -Pb -1.69348184 2.93319660 12.50000000 11.96800000 -0.00000000 0.00000000 -0.00000000 0.00069467 -Pb 1.69348184 2.93319660 12.50000034 11.96800000 -0.00000000 0.00000000 -0.00000000 0.00069467 -As -0.00000003 3.91092881 14.54153538 2.66100000 -0.00000000 0.00000000 0.00000000 -0.00104201 -As 3.38696372 1.95546438 14.54153538 2.66100000 -0.00000000 -0.00000000 0.00000000 -0.00104201 -16 -Lattice="5.76725488 0.0 0.0 -6.6e-07 7.69487925 0.0 0.0 0.0 29.668028367389972" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-84.31355055 dataset=Alexandria pbc="T T T" -La 2.09936665 1.35286727 16.75879039 8.55900000 0.00000000 -0.00249641 0.00050107 0.00355846 -La 3.66788973 1.35286642 12.90921143 8.55900000 0.00000000 0.00249641 0.00050107 -0.00355846 -La 0.78426005 5.20030720 16.75879019 8.55900000 0.00000000 0.00249641 0.00050107 0.00355846 -La 4.98299197 5.20030589 12.90921123 8.55900000 0.00000000 -0.00249641 0.00050107 -0.00355846 -Cu 3.76150213 6.16342938 16.65362092 15.39300000 -0.00000000 0.02099372 -0.00014087 0.04032509 -Cu 2.00574881 6.16342791 13.01441138 15.39300000 -0.00000000 -0.02099372 -0.00014087 -0.04032509 -Cu 4.88937935 2.31598921 16.65362072 15.39300000 -0.00000000 -0.02099372 -0.00014087 0.04032509 -Cu 0.87787773 2.31598844 13.01441099 15.39300000 -0.00000000 0.02099372 -0.00014087 -0.04032509 -Cu 5.76724381 0.00020776 14.83401123 15.31900000 -0.00000000 0.00000000 -0.00116534 -0.00000000 -Cu 2.88363870 3.84764739 14.83401163 15.31900000 -0.00000000 0.00000000 -0.00116534 0.00000000 -P 5.28177623 0.12987656 17.16802837 2.50200000 -0.00000000 0.00172399 -0.00118323 0.00095774 -P 0.48548128 0.12987663 12.50000039 2.50200000 -0.00000000 -0.00172399 -0.00118323 -0.00095774 -P 3.36910562 3.97731611 17.16802797 2.50200000 -0.00000000 -0.00172399 -0.00118323 0.00095774 -P 2.39814558 3.97731626 12.50000000 2.50200000 -0.00000000 0.00172399 -0.00118323 -0.00095774 -P 5.76724087 3.26811225 14.83401005 2.50200000 -0.00000000 -0.00000000 0.00281142 0.00000000 -P 2.88364107 7.11555211 14.83401025 2.50200000 -0.00000000 -0.00000000 0.00281142 -0.00000000 -4 -Lattice="3.3241083 0.01176108 0.0 -0.01606913 4.53188114 0.0 0.0 0.0 28.795372957978703" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-15.03819285 dataset=Alexandria pbc="T T T" -Ni 0.15587288 2.71758981 14.39768648 14.58500000 0.00000000 0.00105934 0.00576413 0.00000000 -Ag 1.82747542 0.45862294 14.39768648 9.47400000 -0.00000000 -0.00285088 0.00026845 0.00000000 -Te 1.81772580 2.72588308 16.29537296 3.33900000 -0.00000000 0.00089577 -0.00301629 -0.00074585 -Te 1.81772574 2.72588312 12.50000000 3.33900000 -0.00000000 0.00089577 -0.00301629 0.00074585 -10 -Lattice="9.31883374 6.6e-07 0.0 -3.3e-06 6.93180077 0.0 0.0 0.0 29.673967465638416" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-42.147314 dataset=Alexandria pbc="T T T" -Hf 0.00000443 0.68157347 14.83697360 8.23800000 -0.00000000 0.00000000 -0.00000205 0.00000000 -Hf 4.65941965 4.14747418 14.83699327 8.23800000 -0.00000000 0.00000000 -0.00000205 -0.00000000 -Tl 7.45248724 2.97728770 14.97315149 11.22500000 -0.00000000 0.00481150 -0.00143175 -0.00041131 -Tl 1.86635448 2.97729403 14.70081617 11.22500000 -0.00000000 -0.00481149 -0.00143175 0.00041131 -Tl 6.52576960 6.44319475 14.97315110 11.22500000 -0.00000000 -0.00481149 -0.00143175 -0.00041131 -Tl 2.79306853 6.44318783 14.70081578 11.22500000 -0.00000000 0.00481150 -0.00143175 0.00041131 -Cl 4.41751359 3.83716975 17.17396491 5.12900000 0.00000000 0.00217211 0.00143278 0.00484099 -Cl 4.90130075 3.83717103 12.50000000 5.12900000 0.00000000 -0.00217211 0.00143278 -0.00484099 -Cl 0.24188590 0.37127052 17.17396747 5.12900000 0.00000000 -0.00217211 0.00143278 0.00484099 -Cl 9.07693239 0.37126963 12.50000256 5.12900000 0.00000000 0.00217211 0.00143278 -0.00484099 +Lattice="0.0 3.53104285 3.53104285 3.53104285 0.0 3.53104285 3.53104285 3.53104285 0.0" Properties=species:S:1:pos:R:3:forces:R:3 subset=randcomp energy=-15.12744181 stress="-0.04000894061729153 0.0 -0.0 0.0 -0.04000894061729153 -0.0 -0.0 -0.0 -0.04000894061729153" free_energy=-15.12744181 dataset=MAD index=259 pbc="T T T" +Pm 3.53104285 3.53104285 3.53104285 -0.00000000 -0.00000000 -0.00000000 +Sb 5.29656427 5.29656427 5.29656427 0.00000000 0.00000000 0.00000000 +Tb 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 8 -Lattice="4.00507926 0.12824778 0.0 1.41323433 7.47227341 0.0 0.0 0.0 31.460839108754854" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-24.52416807 dataset=Alexandria pbc="T T T" -Bi 1.48172496 0.30055497 17.96710632 3.26800000 0.00000000 0.00251054 0.00151475 -0.00086515 -Bi 1.48172484 0.30055496 13.49373279 3.26800000 0.00000000 0.00251054 0.00151475 0.00086515 -Br 5.00039639 5.95994856 18.92639811 4.83100000 -0.00000000 0.00123084 0.00037713 -0.00118593 -Br 5.00039658 5.95994850 12.53444035 4.83100000 -0.00000000 0.00123084 0.00037713 0.00118593 -Br 0.95543910 2.10257606 15.73041945 4.82400000 -0.00000000 -0.00340637 -0.00135667 -0.00000000 -Cl 3.38693440 2.02922169 18.96083911 5.08900000 -0.00000000 -0.00074330 -0.00264785 -0.00389069 -Cl 3.38693437 2.02922176 12.50000000 5.08900000 -0.00000000 -0.00074330 -0.00264785 0.00389069 -Cl 3.40389708 6.24331299 15.73041945 5.09300000 -0.00000000 -0.00258980 0.00286862 -0.00000000 -6 -Lattice="5.59714025 -0.37117072 0.0 -1.696016 4.40175007 0.0 0.0 0.0 29.687346276361307" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-34.6000857 dataset=Alexandria pbc="T T T" -Gd 3.15585852 -0.12209120 14.12154197 16.14300000 6.94900000 0.00031396 -0.00037026 -0.00497101 -Ag 0.89457149 4.05163309 17.18734628 9.51800000 0.00200000 -0.00017826 0.00347014 0.00298564 -Ag 4.09097464 2.76554273 14.38304092 9.53300000 0.00100000 -0.00156397 -0.00152617 0.00254474 -As 0.55958533 1.40472989 14.36802380 2.74700000 -0.01100000 0.00112761 0.00074609 0.00039073 -As 2.11533070 1.99490169 16.32014329 2.72200000 0.00000000 -0.00033541 -0.00093535 -0.00156659 -As 2.12777959 2.00862710 12.50000000 2.75100000 -0.01100000 0.00063607 -0.00138444 0.00061649 -5 -Lattice="3.64833027 0.0 0.0 0.0 2.7106402 0.0 0.0 0.0 29.990844699689923" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-37.75365874 dataset=Alexandria pbc="T T T" -Cr 0.70952552 0.59050961 16.10500538 10.96600000 -0.00100000 0.00000000 0.00218488 0.00721514 -Cr 0.70952552 0.59495807 13.88564780 10.96600000 -0.00100000 0.00000000 -0.00218488 -0.00721514 -Cr 2.53369252 1.94805628 14.99536498 11.06500000 0.00100000 0.00000000 0.00000000 0.00000000 -As 2.53369408 1.94537874 17.49084470 2.75800000 0.00000000 0.00000000 0.00148041 0.00116765 -As 2.53369408 1.95074136 12.50000000 2.75800000 0.00000000 0.00000000 -0.00148041 -0.00116765 +Lattice="0.0 3.80040367 3.80040367 3.80040367 0.0 3.80040367 3.80040367 3.80040367 0.0" Properties=species:S:1:pos:R:3:forces:R:3 subset=randcomp energy=51.49549446 stress="-1.3688444717380315 0.6578260725922584 -0.5721409385017037 0.6578260725922584 -1.3501687052890994 0.044364993052081865 -0.5721409385017037 0.044364993052081865 -1.346381598149207" free_energy=51.49549446 dataset=MAD index=260 pbc="T T T" +Cd 3.80040367 3.80040367 3.80040367 -0.27061760 -41.55647907 39.97876501 +He 2.85030275 2.85030275 4.75050459 -3.19114610 -3.07538649 2.99953527 +Mg 1.90020184 1.90020184 1.90020184 0.19693369 -0.07640910 0.02781377 +Ni 0.00000000 0.00000000 0.00000000 -0.10369984 0.13021330 -0.40715371 +Ni 4.75050459 4.75050459 4.75050459 16.19922452 16.15108238 16.01076627 +Pb 2.85030275 4.75050459 2.85030275 -16.56293906 17.26882142 -16.98337953 +Ti 5.70060551 5.70060551 5.70060551 -6.93533010 21.15204265 -31.24840372 +Zn 4.75050459 2.85030275 2.85030275 10.66757448 -9.99388508 -10.37794336 4 -Lattice="3.84402029 0.0 0.0 0.0 3.84402029 0.0 0.0 0.0 27.964003455268806" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-24.79357033 dataset=Alexandria pbc="T T T" -P 2.26719867 1.89523666 15.46400346 2.58800000 0.00000000 0.00000000 -0.00295065 -0.00517739 -P 0.34518852 3.81430628 12.50000000 2.58800000 0.00000000 0.00000000 0.00295065 0.00517739 -Lu 0.34527440 3.81720279 15.24943295 7.95000000 -0.00000000 0.00000000 -0.00342838 -0.00215182 -Lu 2.26728454 1.89234015 12.71457050 7.95000000 -0.00000000 0.00000000 0.00342838 0.00215182 -6 -Lattice="4.07757031 0.0 0.0 0.0 7.06042053 0.0 0.0 0.0 27.925190529564738" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-21.56392953 dataset=Alexandria pbc="T T T" -Cs 1.01939258 4.41033842 15.42519053 6.57700000 0.00000000 -0.00012213 -0.00032654 0.00112601 -Cs 3.05793308 0.88012816 15.42519053 6.57700000 0.00000000 0.00012213 -0.00032654 0.00112601 -Sr 1.01939258 2.05530275 12.50000000 8.08100000 0.00400000 -0.00020187 0.00029332 -0.00227461 -Sr 3.05809618 5.58551301 12.50000000 8.08100000 0.00400000 0.00020187 0.00029332 -0.00227461 -N 1.01939258 6.76210675 13.41704612 3.52800000 0.07800000 -0.00004231 0.00003321 0.00114860 -N 3.05821851 3.23189648 13.41704612 3.52800000 0.07800000 0.00004231 0.00003321 0.00114860 -12 -Lattice="6.50356389 1.771e-05 0.0 -4.686e-05 5.15442502 0.0 0.0 0.0 30.547120199008987" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-51.53737301 dataset=Alexandria pbc="T T T" -Ni 3.56121283 0.94812891 16.42996897 14.51900000 0.00000000 -0.00264033 -0.00036248 0.00130351 -Ni 2.94239554 0.94816455 14.11717465 14.51900000 0.00000000 0.00264033 -0.00036247 -0.00130351 -Ni 0.30943082 0.94812006 14.11715123 14.51900000 0.00000000 -0.00264033 -0.00036248 -0.00130351 -Ni 6.19417755 0.94817345 16.42994596 14.51900000 0.00000000 0.00264033 -0.00036247 0.00130351 -Ni 1.62587507 4.52480344 15.48832589 14.53600000 0.00000000 0.00000003 -0.00351186 -0.00360515 -Ni 4.87765715 4.52481230 15.05879472 14.53600000 0.00000000 0.00000003 -0.00351186 0.00360515 -Te 6.38596102 3.43752081 17.01451769 3.32400000 0.00000000 0.00148900 0.00170995 -0.00035959 -Te 0.11750421 3.43747116 13.53264031 3.32400000 0.00000000 -0.00148903 0.00170994 0.00035959 -Te 3.13417920 3.43751195 13.53260271 3.32400000 0.00000000 0.00148900 0.00170995 0.00035959 -Te 3.36928609 3.43748002 17.01448009 3.32400000 0.00000000 -0.00148903 0.00170994 -0.00035959 -Te 1.62583187 0.89991194 18.04712020 3.34800000 -0.00000000 -0.00000001 0.00081693 0.00069912 -Te 4.87761381 0.89992079 12.50000000 3.34800000 -0.00000000 -0.00000001 0.00081693 -0.00069912 -6 -Lattice="3.49767586 0.0 0.0 0.0 9.37786219 0.0 0.0 0.0 25.775288211319353" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-17.17885266 dataset=Alexandria pbc="T T T" -I 2.00052075 8.18571412 13.27528821 4.22000000 -0.00700000 -0.00038142 0.00000403 -0.00133063 -I 1.49712013 3.49687680 13.27528821 4.22000000 -0.00700000 0.00038142 0.00000403 -0.00133063 -Ni 3.26758643 1.64732868 12.54507789 14.57000000 0.99000000 -0.00163626 0.00005739 0.00382579 -Ni 0.23008943 6.33625706 12.54491982 14.57000000 0.99000000 0.00163626 0.00005739 0.00382579 -O 2.01648442 5.33704800 12.50000000 4.91300000 0.00700000 -0.00218434 -0.00006142 -0.00249516 -O 1.48119144 0.64812225 12.50031598 4.91300000 0.00700000 0.00218434 -0.00006142 -0.00249516 +Lattice="0.0 3.20590201 3.20590201 3.20590201 -0.0 3.20590201 3.20590201 3.20590201 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 subset=randcomp energy=-18.30876181 stress="-0.13491727702409376 -0.0 -0.0 -0.0 -0.13491727702409376 0.0 -0.0 0.0 -0.13491727702409376" free_energy=-18.30876181 dataset=MAD index=261 pbc="T T T" +Br 4.80885302 4.80885302 4.80885302 0.00000000 0.00000000 -0.00000000 +C 1.60295100 1.60295100 1.60295100 -0.00000000 0.00000000 0.00000000 +Pb 3.20590201 3.20590201 3.20590201 -0.00000000 -0.00000000 0.00000000 +Zr 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 12 -Lattice="12.44012627 -0.0 0.0 -4e-08 7.41443542 0.0 0.0 0.0 27.727122211081795" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-37.69461364 dataset=Alexandria pbc="T T T" -In 10.19250717 5.29758037 15.22712150 11.31900000 -0.00000000 0.00555525 -0.00420807 -0.00011248 -In 2.24761980 2.11685527 15.22712186 11.31900000 -0.00000000 -0.00555525 0.00420807 -0.00011248 -In 3.97244466 5.82407298 15.22712097 11.31900000 -0.00000000 0.00555525 0.00420807 -0.00011248 -In 8.46768356 1.59036303 15.22712221 11.31900000 -0.00000000 -0.00555525 -0.00420807 -0.00011248 -In 0.00000023 3.70721838 12.50000000 11.24600000 0.00000000 0.00000000 -0.00000000 0.00093588 -In 6.22005700 7.41443371 12.50000000 11.24600000 0.00000000 -0.00000000 0.00000000 0.00093588 -Se 10.78801779 0.41910548 15.03409317 3.77000000 -0.00000000 -0.00031303 -0.00215773 -0.00088164 -Se 1.65210981 6.99532942 15.03409300 3.77000000 -0.00000000 0.00031303 0.00215773 -0.00088164 -Se 4.56795439 3.28811223 15.03409300 3.77000000 -0.00000000 -0.00031303 0.00215773 -0.00088164 -Se 7.87217259 4.12632394 15.03409317 3.77000000 -0.00000000 0.00031303 -0.00215773 -0.00088164 -Se 0.00000023 3.70721741 15.19426215 3.79700000 0.00000000 0.00000000 -0.00000000 0.00105236 -Se 6.22006388 0.00000022 15.19426215 3.79700000 0.00000000 0.00000000 0.00000000 0.00105236 -8 -Lattice="6.11864683 -0.00077374 0.0 0.00074968 6.12087525 0.0 0.0 0.0 28.54480567447205" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-25.37057877 dataset=Alexandria pbc="T T T" -In 4.58490120 4.59016884 15.59416393 11.27400000 -0.00000000 0.00276450 0.00044387 -0.00677828 -In 1.53450388 1.52993273 15.59417357 11.27400000 -0.00000000 -0.00276099 -0.00044375 -0.00680632 -In 4.59383356 1.52973377 12.95064100 11.27400000 -0.00000000 -0.00276021 0.00046455 0.00667064 -In 1.52558706 4.59036908 12.95063340 11.27400000 -0.00000000 0.00275170 -0.00046995 0.00668738 -Te 4.59197265 1.52988746 16.04480567 3.36300000 0.00000000 -0.00079537 -0.00091656 -0.00277667 -Te 1.52743114 4.59021417 16.04480530 3.36300000 0.00000000 0.00079982 0.00091554 -0.00278492 -Te 4.58676312 4.59032683 12.50000000 3.36300000 0.00000000 0.00079483 -0.00091996 0.00289153 -Te 1.53265462 1.52977321 12.50000223 3.36300000 0.00000000 -0.00079428 0.00092627 0.00289665 -8 -Lattice="2.81862004 -0.01523311 0.0 0.07293098 8.82704217 0.0 0.0 0.0 31.767724139055666" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-30.04591172 dataset=Alexandria pbc="T T T" -Cu 2.12257039 5.54817623 17.33260741 15.33900000 -0.00000000 0.01338593 0.03384653 -0.00191584 -Cu 0.69962267 3.26383227 14.43440253 15.33900000 0.00000000 0.01885785 -0.03511947 0.00208490 -Cu 2.19191969 5.54797878 14.43440754 15.33900000 0.00000000 -0.01885785 0.03511947 0.00208490 -Cu 0.76897542 3.26363356 17.33260393 15.33900000 -0.00000000 -0.01338593 -0.03384653 -0.00191584 -Se 0.75395046 6.97352389 15.88370567 3.78100000 -0.00000000 0.00284437 -0.00008090 0.00056543 -Se 2.13760177 1.83828755 15.88370480 3.78100000 -0.00000000 -0.00284437 0.00008090 0.00056543 -Se 2.85508429 4.39828772 19.26772414 3.75200000 -0.00000000 -0.00000000 -0.00000000 -0.00268504 -Se 1.44578942 4.40589951 12.50000000 3.75200000 0.00000000 -0.00000000 0.00000000 0.00121606 -24 -Lattice="13.13081793 0.0 0.0 -6.56540896 11.3716219 0.0 0.0 0.0 30.459698013212705" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-66.33952886 dataset=Alexandria pbc="T T T" -Br 8.86458564 2.81998029 14.13057941 4.84600000 -0.00000000 -0.00228772 -0.00140753 -0.00136821 -Br 6.25632127 6.26693301 14.13060130 4.84600000 -0.00000000 0.00236282 -0.00127746 -0.00136821 -Br 4.57548938 2.28460239 14.13055916 4.84600000 -0.00000000 -0.00007510 0.00268499 -0.00136821 -Br -1.99011812 9.08694650 14.13057961 4.84600000 -0.00000000 -0.00007510 -0.00268499 -0.00136821 -Br 2.29916269 8.55159943 14.13060110 4.84600000 -0.00000000 -0.00228772 0.00140753 -0.00136821 -Br -0.30922085 5.10479101 14.13055916 4.84600000 -0.00000000 0.00236282 0.00127746 -0.00136821 -Br 8.62209160 0.00000000 16.92845988 4.84100000 -0.00000000 -0.00071017 -0.00000000 0.00308858 -Br -4.31104573 7.46695025 16.92845988 4.84100000 -0.00000000 0.00035508 -0.00061502 0.00308858 -Br 2.25436041 3.90466676 16.92846111 4.84100000 -0.00000000 0.00035508 0.00061502 0.00308858 -Br -0.00000006 7.58108130 17.95969781 4.84700000 -0.00000000 0.00000000 -0.00000000 0.00065339 -Br 6.56540903 3.79054060 17.95969801 4.84700000 -0.00000000 -0.00000000 -0.00000000 0.00065339 -Br 0.00000000 0.00000000 16.10113066 4.83400000 -0.00000000 -0.00000000 -0.00000000 0.00122474 -In 2.73622414 8.37285561 17.07605123 11.21800000 -0.00000000 0.00026658 0.00072164 -0.00072859 -In -2.05383495 9.55480402 17.07608151 11.21800000 -0.00000000 -0.00075825 -0.00012996 -0.00072859 -In -0.68236403 4.81553061 17.07609563 11.21800000 -0.00000000 0.00049167 -0.00059168 -0.00072859 -In 5.88299373 6.55606741 17.07605103 11.21800000 -0.00000000 0.00049167 0.00059168 -0.00072859 -In 9.30162043 2.99872865 17.07608171 11.21800000 -0.00000000 0.00026658 -0.00072164 -0.00072859 -In 4.51155405 1.81682061 17.07609563 11.21800000 -0.00000000 -0.00075825 0.00012996 -0.00072859 -In 10.01796951 0.00000000 14.38036900 11.22000000 0.00000000 -0.00010901 -0.00000000 -0.00250844 -In -5.00898468 8.67581597 14.38036900 11.22000000 0.00000000 0.00005451 -0.00009441 -0.00250844 -In 1.55638869 2.69574429 14.38037186 11.22000000 0.00000000 0.00005451 0.00009441 -0.00250844 -In -0.00000006 7.58108130 12.50000000 11.21800000 0.00000000 0.00000000 -0.00000000 0.00334565 -In 6.56540903 3.79054060 12.50000000 11.21800000 0.00000000 -0.00000000 -0.00000000 0.00334565 -In 0.00000000 0.00000000 13.27641075 11.25300000 -0.00000000 0.00000000 -0.00000000 0.00161752 -5 -Lattice="3.30377917 -5.291e-05 0.0 1.65463856 5.30957974 0.0 0.0 0.0 30.832055081803475" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-27.86505349 dataset=Alexandria pbc="T T T" -Ho 1.69944839 1.35493922 18.33205508 7.90900000 0.00000000 -0.00152963 -0.00121342 -0.00684428 -Ho 1.69546659 0.44971168 12.50000000 7.90900000 0.00000000 0.00120073 0.00126256 0.01006399 -Ho 3.34956797 0.90226689 15.41602879 8.45000000 -0.00000000 -0.00043028 -0.00021013 -0.00064763 -Zr 1.69826207 3.37558099 14.09961185 9.95400000 0.00000000 0.00008050 -0.00062296 0.01116500 -Zr 3.35058129 3.73857172 16.73261468 9.95400000 -0.00000000 0.00067869 0.00078395 -0.01373709 -24 -Lattice="14.37823169 7.36e-05 0.0 -0.00017696 6.1841351 0.0 0.0 0.0 30.065349087267446" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-100.52071463 dataset=Alexandria pbc="T T T" -Be 3.18570266 3.32749545 16.79143921 2.80700000 -0.00000000 0.01335610 -0.01362407 0.01176809 -Be 11.19658900 0.23552624 13.27646560 2.80700000 -0.00000000 -0.01351257 -0.01284839 -0.01186822 -Be 9.64372846 5.15505570 14.77644435 2.77500000 0.00000000 -0.00033131 0.01227119 -0.00024328 -Be 4.73282651 2.06299857 15.28631169 2.77500000 -0.00000000 0.00101387 0.01230687 -0.00192272 -Be 11.92324416 2.06297218 14.78108526 2.77500000 0.00000000 0.00131445 0.01206672 0.00268954 -Be 2.45353712 5.15520603 15.28875726 2.77500000 0.00000000 -0.00082494 0.01211523 -0.00051225 -Be 4.00437694 0.23546728 16.79037033 2.80700000 -0.00000000 -0.01313956 -0.01305049 0.01141677 -Be 10.37879538 3.32750185 13.27430456 2.80700000 0.00000000 0.01109224 -0.01356385 -0.01152627 -Be 0.82491347 1.94600992 14.95448219 2.78700000 -0.00000000 -0.00684650 -0.01086161 0.00970761 -Be 13.54930311 5.03788244 15.11629016 2.78700000 0.00000000 0.00914452 -0.01130149 -0.00591224 -Be 8.01448871 1.94591779 15.11126319 2.78700000 -0.00000000 -0.00689396 -0.01062348 -0.00999681 -Be 6.35984305 5.03775263 14.95046691 2.78700000 0.00000000 0.00889779 -0.01114680 0.00614573 -Se 4.72226817 2.09228912 17.56286981 3.93400000 0.00000000 0.00048012 0.00391863 -0.00142728 -Se 9.66280552 5.18435537 12.50000000 3.93400000 0.00000000 -0.00358450 0.00309718 0.00120192 -Se 11.91580806 2.09202546 12.50434736 3.93400000 0.00000000 -0.00047124 0.00395557 0.00170220 -Se 2.46963889 5.18448416 17.56534909 3.93400000 0.00000000 -0.00290807 0.00286785 -0.00154426 -Se 4.46937439 6.10549399 14.62749946 3.94500000 -0.00000000 -0.00174940 0.00410221 0.00549411 -Se 9.90515983 3.01325111 15.43522889 3.94500000 0.00000000 0.00254693 0.00454243 -0.00408414 -Se 11.65898081 6.10555021 15.43989589 3.94500000 0.00000000 -0.00157427 0.00408779 -0.00524136 -Se 2.71535656 3.01337868 14.62985674 3.94500000 0.00000000 0.00264341 0.00463313 0.00403862 -Se 0.78375222 6.11056565 14.20825386 3.94700000 -0.00000000 -0.00259296 0.00422228 -0.00146092 -Se 13.59103260 3.01878196 15.86408981 3.94700000 0.00000000 0.00318872 0.00421226 0.00164952 -Se 6.40118562 3.01848165 14.20382082 3.94700000 0.00000000 0.00334734 0.00425099 -0.00207293 -Se 7.97359201 6.11033116 15.85648564 3.94700000 -0.00000000 -0.00259620 0.00436984 0.00199857 +Lattice="6.6688994 3.54090208 -0.00381645 -6.6688994 3.54090208 0.00381645 -2.37929309 0.0 5.55346444" Properties=species:S:1:pos:R:3:forces:R:3 subset=randcomp energy=-26.71477194 stress="-0.16121888791575606 0.02244917671563617 -0.08635011899681816 0.02244917671563617 -0.21377748875712468 0.08840575535253747 -0.08635011899681816 0.08840575535253747 -0.18905685667710878" free_energy=-26.71477194 dataset=MAD index=262 pbc="T T T" +Ba -2.81229835 2.60091580 2.90866313 -17.44355789 22.30938621 -23.08153105 +H -6.64662123 4.19281098 2.93924977 0.27978765 0.07247514 -0.26748506 +Mn 4.26732821 2.88899315 2.61421467 1.21413318 -0.02762553 0.15008505 +Na -1.62265181 4.48088836 0.13193091 -1.79664623 -2.60696030 -1.41891289 +Nd 2.14480315 1.77045104 2.77482399 -3.91465085 -0.88752162 -1.30914732 +Ni -0.59482327 5.75443647 1.38836611 -0.07390479 2.92273719 0.54082388 +O -3.33444970 1.77045104 0.00190822 1.16389321 0.32602336 -0.54923304 +Pb -1.78446982 1.32736769 4.16509833 17.76978509 -26.89994928 7.18338934 +Pt -5.45697475 2.88899315 0.16251755 2.53075102 -2.40096210 0.55547930 +Se -0.75664128 2.60091580 5.42153353 7.89338043 10.39143940 9.17880129 +Ta 0.43300526 4.48088836 2.64480131 1.67780409 -1.27713889 3.19820915 +Yb 3.07768166 4.19281101 5.39094689 -9.30077490 -1.92190357 5.81952135 6 -Lattice="20.82262809 1.30532736 0.0 2.51508398 2.4106741 0.0 0.0 0.0 25.097722119908617" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-16.56788077 dataset=Alexandria pbc="T T T" -Cu 20.68322023 2.72059504 12.50803878 15.28900000 -0.00000000 -0.00629754 0.00356741 0.00702978 -Cu 9.59481831 1.42999800 12.59157221 15.28900000 -0.00000000 0.01336415 0.00334960 -0.00743612 -Br 7.17733060 1.43538247 12.58029618 4.82300000 -0.00000000 -0.00041897 -0.00436625 0.00058858 -Br 18.28243652 2.70979968 12.50000000 4.83100000 -0.00000000 -0.00180354 -0.00153657 0.00001899 -Br 2.27894784 1.41057191 12.52077477 4.82300000 -0.00000000 -0.00240879 0.00064582 -0.00052793 -Br 11.99638335 1.44165734 12.59772212 4.83100000 -0.00000000 -0.00243531 -0.00166002 0.00032670 -12 -Lattice="15.06541448 -5e-08 0.0 -5.3e-07 8.75247311 0.0 0.0 0.0 24.999999999999996" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-31.76402452 dataset=Alexandria pbc="T T T" -Pt 6.19125096 2.18811817 12.50000000 8.70500000 0.15700000 -0.00395690 0.00000000 0.00000000 -Pt 1.34145590 6.56435483 12.50000000 8.70500000 0.15700000 0.00395690 -0.00000000 0.00000000 -Pt 8.87416299 6.56435489 12.50000000 8.70500000 0.15700000 0.00395690 -0.00000000 0.00000000 -Pt 13.72395820 2.18811823 12.50000000 8.70500000 0.15700000 -0.00395690 0.00000000 0.00000000 -I 3.69274583 2.18811827 12.50000000 4.25100000 0.04400000 -0.00800515 0.00000000 0.00000000 -I 3.83996088 6.56435482 12.50000000 4.25100000 0.04400000 0.00800515 -0.00000000 -0.00000000 -I 11.37266812 6.56435488 12.50000000 4.25100000 0.04400000 0.00800515 -0.00000000 -0.00000000 -I 11.22545307 2.18811824 12.50000000 4.25100000 0.04400000 -0.00800515 0.00000000 -0.00000000 -I -0.00000053 8.75247302 12.50000000 4.25600000 0.05800000 -0.00000000 -0.00000000 -0.00000000 -I -0.00000027 4.37623656 12.50000000 4.25600000 0.05800000 -0.00000000 -0.00000000 -0.00000000 -I 7.53270724 -0.00000002 12.50000000 4.25600000 0.05800000 -0.00000000 -0.00000000 -0.00000000 -I 7.53270697 4.37623653 12.50000000 4.25600000 0.05800000 -0.00000000 -0.00000000 -0.00000000 -10 -Lattice="8.56318068 0.00046195 0.0 -0.00460565 4.95841803 0.0 0.0 0.0 30.804658738842853" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-34.63848714 dataset=Alexandria pbc="T T T" -Nb 0.00090573 4.58833473 14.96481135 9.45200000 1.13000000 -0.00394505 0.00000149 0.00550163 -Nb 4.28481602 2.10935679 14.96481156 9.45200000 1.13000000 -0.00394505 0.00000149 0.00550163 -Tl 5.70428705 4.59000007 14.97704532 11.33600000 0.01900000 0.00228816 0.00001360 -0.00024272 -Tl 2.84852094 4.59066202 16.40204066 11.24900000 -0.01200000 0.00254181 0.00090960 -0.00336841 -Tl 1.42500150 2.11056801 14.97708277 11.33600000 0.01900000 0.00228816 0.00001360 -0.00024272 -Tl 7.13241574 2.11167600 16.40200300 11.24900000 -0.01200000 0.00254181 0.00090960 -0.00336841 -Tl 8.55425451 4.59745642 18.30465874 11.14900000 0.00900000 -0.00193646 -0.00238818 -0.00010459 -Tl 4.27502129 2.11801644 18.30465874 11.14900000 0.00900000 -0.00193646 -0.00238818 -0.00010459 -Br -0.00271812 4.58639401 12.50000000 4.85400000 0.00200000 0.00105154 0.00146348 -0.00178590 -Br 4.28094529 2.10741546 12.50000042 4.85400000 0.00200000 0.00105154 0.00146348 -0.00178590 -8 -Lattice="6.18952516 -0.0 0.0 -3.0947628 5.36028609 0.0 0.0 0.0 27.61772906291265" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-29.27537486 dataset=Alexandria pbc="T T T" -Pd -0.00000003 0.00000005 13.80886480 8.37900000 0.37500000 -0.00000000 0.00000000 0.00000000 -Ru -0.00000012 3.57352397 13.80886480 12.52000000 -0.46700000 -0.00000000 0.00000000 0.00000000 -Cl -1.04121263 5.23393134 15.11772906 5.06100000 0.02900000 -0.00404514 -0.00023638 -0.00208577 -Cl 1.95856080 3.64503673 15.11772906 5.06100000 0.02900000 0.00181785 0.00362138 -0.00208577 -Cl -0.91734870 1.84160406 15.11772906 5.06100000 0.02900000 0.00222728 -0.00338500 -0.00208577 -Cl 0.91734858 1.84160412 12.50000000 5.06100000 0.02900000 -0.00222728 -0.00338500 0.00208577 -Cl -1.95856107 3.64503678 12.50000018 5.06100000 0.02900000 -0.00181786 0.00362138 0.00208577 -Cl 1.04121204 5.23393117 12.50000000 5.06100000 0.02900000 0.00404514 -0.00023638 0.00208577 -14 -Lattice="5.21309824 0.89903544 0.0 -4.16396237 9.86324388 0.0 0.0 0.0 30.52601186511101" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-58.29564496 dataset=Alexandria pbc="T T T" -Nd 2.49879840 4.94422479 15.34225430 8.68500000 0.00000000 -0.00022059 0.00136189 -0.00065448 -Nd -2.18973194 9.42632868 15.18375757 8.68500000 0.00000000 -0.00022059 0.00136189 0.00065448 -Au 3.04818285 2.62532600 17.73943651 9.65500000 -0.00000000 -0.00228826 -0.00028136 0.00146280 -Au -0.39968800 3.62816558 13.27399752 9.66300000 -0.00000000 -0.00401095 0.00299357 0.00616080 -Au 0.12488004 9.00930526 17.25201476 9.66300000 -0.00000000 -0.00401095 0.00299357 -0.00616080 -Au -1.64034753 7.10743000 12.78657576 9.65500000 -0.00000000 -0.00228826 -0.00028136 -0.00146280 -Au 0.26786910 3.00966000 16.26728262 9.67900000 -0.00000000 0.00417044 0.00229964 0.00321136 -Au 0.79243704 8.39079966 14.25872945 9.67900000 -0.00000000 0.00417044 0.00229964 -0.00321136 -Se -1.88449868 10.18191374 18.02601187 3.81700000 0.00000000 0.00017111 -0.00343502 -0.00159415 -Se -0.73957007 9.40380556 12.62816154 3.81200000 -0.00000000 -0.00018604 0.00274294 -0.00122454 -Se -1.26413800 4.02266601 17.89785073 3.81200000 -0.00000000 -0.00018604 0.00274294 0.00122454 -Se 2.80403174 5.69980964 12.50000000 3.81700000 0.00000000 0.00017111 -0.00343502 0.00159415 -Se 2.05223821 7.72396395 16.34550110 3.84500000 -0.00000000 0.00236429 -0.00568166 -0.00050581 -Se 1.52767027 2.34282429 14.18051097 3.84500000 -0.00000000 0.00236429 -0.00568166 0.00050581 +Lattice="4.25424154 1.55004733 0.01374302 -4.25424154 1.55004733 -0.01374302 -3.52835023 0.0 6.27551331" Properties=species:S:1:pos:R:3:forces:R:3 subset=randcomp energy=-1.47221577 stress="-0.2560399678065256 0.0 -0.09592357486983 0.0 -0.3930718859794262 0.0 -0.09592357486983 0.0 -0.4137454610771962" free_energy=-1.47221577 dataset=MAD index=263 pbc="T T T" +Br -4.89529064 1.55004733 3.33055156 -4.72002165 0.00000000 -11.47847115 +Cr -2.31258349 1.55004731 5.59344046 1.14706181 0.00000000 1.99252396 +He 1.36694041 1.55004733 2.94496175 -0.33802318 0.00000000 -0.63483071 +Li -3.66671081 1.55004733 1.24711908 0.77557040 0.00000000 0.87604536 +Mg -1.21576674 1.55004731 0.68207285 -1.61038768 0.00000000 3.06292173 +Xe 0.13836058 1.55004733 5.02839423 4.74580031 0.00000000 6.18181080 6 -Lattice="4.57216904 -0.16840624 0.0 0.17193604 4.57302553 0.0 0.0 0.0 30.722806206289235" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-24.91233403 dataset=Alexandria pbc="T T T" -Bi 0.07120646 0.81328416 15.78261579 3.57800000 0.00000000 0.00045226 -0.00068143 -0.00065693 -Bi 2.44935499 3.00982889 12.60335417 3.34300000 0.00000000 -0.00169989 0.00156431 0.00188791 -Se 0.06979907 0.81576709 18.22280621 3.75800000 -0.00000000 0.00064554 -0.00124529 -0.00015889 -Se 2.44749317 3.01146017 15.26868647 3.77600000 -0.00000000 -0.00015523 -0.00004776 -0.00392199 -F 0.16282741 3.09416950 12.50000000 6.07100000 -0.00000000 0.00079027 -0.00013317 0.00330562 -F 2.36593258 0.72321884 12.50457829 6.07100000 0.00000000 -0.00003294 0.00054334 -0.00045573 +Lattice="0.0 4.81352367 -2.73827153 0.0 4.81352367 2.73827153 4.60841302 0.0 0.0" Properties=species:S:1:pos:R:3:forces:R:3 subset=randcomp energy=39.95224806 stress="-1.6092866229021434 -0.04390407524788169 1.705859993535115e-05 -0.04390407524788169 -1.4020597212798875 0.00012085596399685025 1.705859993535115e-05 0.00012085596399685025 -0.0735459240449803" free_energy=39.95224806 dataset=MAD index=264 pbc="T T T" +Br 1.15210326 8.39356457 -0.02095227 -4.72150103 -84.73375056 0.02263302 +In 1.15210326 3.00914207 -0.02128250 -0.57299257 0.15002638 0.00255610 +Mg 3.45630977 1.23348277 -0.02095227 -1.29785350 47.04320462 0.01114610 +Sb 2.30420651 4.81352367 2.71697840 21.72677036 22.77488106 -0.01865111 +Sn 3.45630977 6.61790527 -0.02128250 0.66173285 -1.01222478 0.00164086 +Tb 0.00000000 4.81352367 2.71697840 -15.79615611 15.77786326 -0.01932498 6 -Lattice="8.48049629 0.0 0.0 -4.24024814 7.34432522 0.0 0.0 0.0 25.87836646176234" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-31.66922078 dataset=Alexandria pbc="T T T" -As -0.00000004 4.89621684 13.37836646 2.85200000 0.00000000 0.00000000 0.00000000 -0.00299232 -As 4.24024819 2.44810838 13.37836646 2.85200000 0.00000000 0.00000000 0.00000000 -0.00299232 -As 0.00000000 0.00000000 12.50000000 2.84600000 0.00000000 0.00000000 0.00000000 0.00312484 -La 2.82404385 0.00000000 12.98813179 8.52500000 -0.00000000 0.00007012 0.00000000 0.00095327 -La -1.41202192 2.44569371 12.98813179 8.52500000 -0.00000000 -0.00003506 0.00006073 0.00095327 -La 2.82822622 4.89863151 12.98813179 8.52500000 -0.00000000 -0.00003506 -0.00006073 0.00095327 -8 -Lattice="6.0240626 4e-08 0.0 -3.5e-07 3.17294249 0.0 0.0 0.0 32.07434730321277" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-24.13768626 dataset=Alexandria pbc="T T T" -Ni 1.50601542 2.09712126 19.52661616 14.52400000 0.18900000 0.00000000 -0.00182073 0.01947558 -Ni 4.51804672 2.09712134 12.54773136 14.52400000 0.18900000 0.00000000 -0.00182073 -0.01947558 -Cl 0.04776558 0.51113898 19.57434730 5.09100000 0.01400000 -0.00109620 0.00129198 0.00099401 -Cl 5.97629685 0.51113909 12.50000022 5.09100000 0.01400000 0.00109620 0.00129198 -0.00099401 -Cl 3.05979682 0.51113910 12.50000000 5.09100000 0.01400000 -0.00109620 0.00129198 -0.00099401 -Cl 2.96426555 0.51113881 19.57434730 5.09100000 0.01400000 0.00109620 0.00129198 0.00099401 -Cl -0.00000018 2.13813476 16.03717376 4.91600000 0.00300000 0.00000000 -0.00076324 0.00000000 -Cl 3.01203118 2.13813472 16.03717376 4.91600000 0.00300000 0.00000000 -0.00076324 0.00000000 -5 -Lattice="4.63246331 0.0 0.0 0.0 5.36017725 0.0 0.0 0.0 28.791473511550024" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-29.81728373 dataset=Alexandria pbc="T T T" -S 0.00000000 2.68008862 14.47896898 3.82400000 0.00000000 0.00000000 0.00000000 0.00061035 -S 2.31623166 0.00000000 12.50000000 3.73800000 0.00000000 0.00000000 0.00000000 0.00447625 -S 2.31623166 0.00000000 16.29147351 3.72900000 -0.00000000 0.00000000 0.00000000 -0.00213653 -Pm 2.31623166 2.68008862 15.79736543 8.96200000 0.00000000 0.00000000 0.00000000 0.00084592 -Pm 0.00000000 0.00000000 13.75151120 8.97100000 -0.00000000 0.00000000 0.00000000 -0.00379599 -12 -Lattice="21.04211217 0.0 0.0 -10.52105608 18.22300369 0.0 0.0 0.0 25.00109357971251" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-35.24274576 dataset=Alexandria pbc="T T T" -K 11.57621438 8.64850471 12.50000000 7.56300000 0.00000000 0.00388804 0.00212890 0.00000000 -K 7.76418020 5.70104338 12.50000000 7.56300000 0.00000000 -0.00378771 0.00230269 0.00000000 -K 12.22277368 3.87345561 12.50000000 7.56300000 0.00000000 -0.00010034 -0.00443160 0.00000000 -K 1.70171759 14.34954808 12.50000000 7.56300000 0.00000000 -0.00010034 0.00443160 0.00000000 -K 1.05515830 9.57449898 12.50000000 7.56300000 0.00000000 0.00388804 -0.00212890 0.00000000 -K -2.75687588 12.52196031 12.50000000 7.56300000 0.00000000 -0.00378771 -0.00230269 0.00000000 -Cl -1.11630014 14.86873057 12.50109358 5.14000000 0.08900000 -0.00048454 0.00402621 0.00000000 -Cl -1.79749223 9.82189412 12.50109358 5.14000000 0.08900000 -0.00324453 -0.00243273 0.00000000 -Cl 2.91379239 11.75538269 12.50109358 5.14000000 0.08900000 0.00372907 -0.00159348 0.00000000 -Cl 13.43484847 6.46762100 12.50109358 5.14000000 0.08900000 0.00372907 0.00159348 0.00000000 -Cl 9.40475594 3.35427312 12.50109358 5.14000000 0.08900000 -0.00048454 -0.00402621 0.00000000 -Cl 8.72356385 8.40110957 12.50109358 5.14000000 0.08900000 -0.00324453 0.00243273 0.00000000 -8 -Lattice="5.25306186 3e-07 0.0 -3.3e-07 2.74281508 0.0 0.0 0.0 31.883097044391736" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-40.56524996 dataset=Alexandria pbc="T T T" -Ni 2.68612129 0.06572516 17.97398448 14.53700000 0.00000000 -0.00249033 0.00619482 0.00307050 -Ni 2.56694050 0.06572518 13.90911257 14.53700000 0.00000000 0.00249033 0.00619482 -0.00307050 -Ni 0.05959046 0.06572501 13.90911257 14.53700000 0.00000000 -0.00249033 0.00619482 -0.00307050 -Ni 5.19347138 0.06572533 17.97398448 14.53700000 0.00000000 0.00249033 0.00619482 0.00307050 -As 1.31326529 1.43721455 19.38309704 2.73900000 0.00000000 0.00000000 -0.00642165 -0.00562748 -As 3.93979622 1.43721476 12.50000000 2.73900000 0.00000000 0.00000000 -0.00642165 0.00562748 -As -0.00000012 1.43718644 15.94154852 2.75800000 -0.00000000 0.00000000 -0.00596799 0.00000000 -As 2.62653076 1.43718662 15.94154852 2.75800000 -0.00000000 0.00000000 -0.00596799 0.00000000 -18 -Lattice="5.80849791 -1.04290413 0.0 1.91193955 15.23523628 0.0 0.0 0.0 30.281813057732318" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-58.70837732 dataset=Alexandria pbc="T T T" -Au 6.32471329 4.38849282 14.59442150 9.64800000 -0.00000000 -0.00046913 0.00080785 -0.00300101 -Au 4.21909502 9.37691397 14.58475437 9.64200000 -0.00000000 -0.00229409 -0.00090321 -0.00484712 -Au 2.51039499 0.70423789 17.78173842 9.63700000 -0.00000000 0.00035932 -0.00386067 -0.00071042 -Au 1.39580313 9.80363649 14.59427668 9.64800000 -0.00000000 0.00046913 -0.00080785 -0.00300101 -Au 3.50136962 4.81531718 14.58484402 9.64200000 -0.00000000 0.00229409 0.00090321 -0.00484712 -Au 5.21045013 13.48875995 17.78181306 9.63700000 -0.00000000 -0.00035932 0.00386067 -0.00071042 -Au 2.90424895 -0.52145206 15.10183615 9.62200000 -0.00000000 0.00000000 -0.00000000 0.00590890 -Au 0.95596978 7.61761814 12.66761052 9.63100000 -0.00000000 0.00000000 -0.00000000 0.00266787 -Au 3.86021873 7.09616608 12.67037717 9.62900000 -0.00000000 0.00000000 -0.00000000 0.00586509 -Au 0.00000000 0.00000000 14.42473655 9.66500000 -0.00000000 0.00000000 -0.00000000 -0.00038452 -Se 1.18475843 2.49930980 16.71383789 3.71800000 -0.00000000 -0.00432888 0.00605290 -0.00898925 -Se 5.77139111 9.35566060 16.49770962 3.76300000 0.00000000 0.00200324 0.00682918 0.00974666 -Se 1.80951002 1.64512010 14.49184339 3.75200000 0.00000000 0.00148843 0.00780374 0.00112600 -Se 6.53551077 11.69308917 16.71408269 3.71800000 -0.00000000 0.00432888 -0.00605290 -0.00898925 -Se 1.94903557 4.83665853 16.49771631 3.76300000 0.00000000 -0.00200324 -0.00682918 0.00974666 -Se 5.91127558 12.54724924 14.49206892 3.75200000 0.00000000 -0.00148843 -0.00780374 0.00112600 -Se 2.77406344 9.37106957 12.50000000 3.77600000 0.00000000 0.00218475 0.00218425 -0.00035352 -Se 4.94630184 4.82141341 12.50017807 3.77600000 0.00000000 -0.00218475 -0.00218425 -0.00035352 -8 -Lattice="6.01022797 2.9e-07 0.0 -9.5e-07 5.05955165 0.0 0.0 0.0 27.665482859940145" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=2D energy=-35.31882945 dataset=Alexandria pbc="T T T" -In -0.00000000 0.00000005 13.83304210 11.16600000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -In 3.00511398 0.00000020 13.83244041 11.16600000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -F 1.50254273 0.72388784 15.16548286 6.06400000 0.00400000 -0.00000000 0.00928891 -0.00908997 -F 4.50765568 4.33566400 12.50000000 6.06400000 0.00400000 0.00000000 -0.00928891 0.00908997 -F 1.50257134 0.72388794 12.50000000 6.06400000 0.00400000 -0.00000000 0.00928891 0.00908997 -F 4.50768417 4.33566400 15.16548286 6.06400000 0.00400000 0.00000000 -0.00928891 -0.00908997 -F 1.50255597 3.51877137 13.83274161 6.06200000 0.00600000 0.00000000 -0.00008303 0.00000000 -F 4.50767111 1.54078057 13.83274161 6.06200000 0.00600000 -0.00000000 0.00008303 0.00000000 -7 -Lattice="4.18209179 0.00395432 2.2407526 1.94380559 4.37778353 1.40013735 0.02990949 -0.31412861 4.9804594" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-44.88560071 dataset=Alexandria pbc="T T T" -Y 1.97372188 4.06365434 6.38059645 9.31800000 -0.12000000 -0.00000000 0.00000000 0.00000000 -Ni 4.12224148 2.36581296 7.39234642 14.55600000 0.41300000 -0.00160918 0.00384090 0.00256664 -Ni 2.03351869 1.70178778 1.22903156 14.55600000 0.41300000 0.00160918 -0.00384090 -0.00256664 -Ni 4.86577984 4.18826720 6.00150492 14.55600000 0.41300000 -0.00218118 0.00243863 0.00363669 -Ni 1.29006819 -0.12065114 2.61984139 14.55600000 0.41300000 0.00218118 -0.00243863 -0.00363669 -Co 4.12363389 2.03486672 4.87104763 8.15300000 1.63800000 -0.00129083 0.00317420 0.00346986 -Co 2.03216983 2.03274013 3.75028002 8.15300000 1.63800000 0.00129083 -0.00317420 -0.00346986 -4 -Lattice="2.68486557 0.00026941 0.0 -1.26898516 2.36604731 0.0 0.0 0.0 9.1907495" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-36.24438414 dataset=Alexandria pbc="T T T" -Mn 0.70794020 1.18315836 6.89306213 11.72600000 2.67900000 -0.00000000 0.00000000 -0.00000000 -Os 0.00000000 0.00000000 9.02733108 12.56500000 -0.04700000 0.00000000 0.00000000 0.00775414 -Os 0.00000000 0.00000000 4.75879317 12.56500000 -0.04700000 0.00000000 0.00000000 -0.00775414 -Pt 0.70794020 1.18315836 2.29768738 8.77300000 -0.05300000 -0.00000000 0.00000000 0.00000000 -4 -Lattice="5.98009506 0.0 0.0 2.99004753 5.17891424 0.0 2.99004753 1.72630475 4.88272717" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-12.51745406 dataset=Alexandria pbc="T T T" -Ba 0.00000000 0.00000000 0.00000000 7.98400000 0.00000000 0.00000000 -0.00000000 -0.00000000 -Ba 2.99004753 1.72630475 1.22068179 7.99800000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -Pb 5.98009506 3.45260949 2.44136358 11.98600000 -0.00000000 -0.00000000 -0.00000000 0.00000000 -Te 8.97014259 5.17891424 3.66204538 3.33000000 -0.00000000 0.00000000 0.00000000 0.00000000 -4 -Lattice="4.13584554 0.0 0.0 0.0 4.51465793 0.01700864 0.0 1.35504014 4.30665587" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-19.29528484 dataset=Alexandria pbc="T T T" -Ni 2.06792277 4.17329499 3.07420744 14.56600000 -0.00000000 0.00000000 -0.00243930 -0.00212340 -Sb 0.00000000 5.47629567 4.03385082 2.40500000 -0.00000000 0.00000000 -0.00160194 -0.00111821 -Sb 2.06792277 1.78605524 1.31575674 2.36200000 -0.00000000 0.00000000 0.00176340 0.00097106 -Si 0.00000000 3.23859931 2.38534623 1.58600000 -0.00000000 0.00000000 0.00227785 0.00227054 -7 -Lattice="5.25039084 0.0 0.0 0.0 5.25039084 0.0 2.62519542 2.62519542 7.91060681" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-39.26796759 dataset=Alexandria pbc="T T T" -Y 0.00000000 0.00000000 0.00000000 9.18500000 -0.01200000 0.00000000 0.00000000 0.00000000 -S 2.62519542 2.62519542 5.19702060 3.69500000 0.18500000 0.00000000 0.00000000 0.00109704 -S 5.25039084 5.25039084 2.71358621 3.69500000 0.18500000 -0.00000000 -0.00000000 -0.00109704 -S 0.00000000 2.62519542 0.00000000 3.77900000 0.09300000 0.00000000 0.00000000 0.00000000 -S 2.62519542 0.00000000 0.00000000 3.77900000 0.09300000 -0.00000000 0.00000000 0.00000000 -Ba 2.62519539 2.62519539 2.13362537 7.82400000 0.00100000 0.00000000 0.00000000 0.00129437 -Ba 5.25039087 5.25039087 5.77698144 7.82400000 0.00100000 -0.00000000 -0.00000000 -0.00129437 -5 -Lattice="5.34273059 0.0 0.0 0.0 5.17695204 0.0 0.0 0.0 5.34273059" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-8.62111458 dataset=Alexandria pbc="T T T" -Cs 0.00000000 0.00000000 0.00000000 6.71000000 0.00000000 0.00000000 0.00000000 0.00000000 -O 2.67136530 2.58847602 2.67136530 4.65300000 -0.00000000 0.00000000 0.00000000 0.00000000 -Cu 0.00000000 0.00000000 2.67136530 15.36800000 -0.00000000 0.00000000 0.00000000 0.00000000 -Cu 2.67136530 0.00000000 0.00000000 15.32100000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 0.00000000 2.58847602 0.00000000 8.71300000 -0.00000000 0.00000000 0.00000000 0.00000000 -7 -Lattice="5.39162242 0.0 0.0 0.0 5.39162242 0.0 -2.69581121 -2.69581121 8.09352086" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-32.51614206 dataset=Alexandria pbc="T T T" -Pr 2.69581121 2.69581121 5.26386118 8.64700000 0.00000000 0.00000000 0.00000000 0.00002193 -Pr 0.00000000 0.00000000 2.82965968 8.64700000 0.00000000 0.00000000 0.00000000 -0.00002193 -Pr 0.00000000 2.69581121 0.00000000 8.87000000 -0.00000000 0.00000000 0.00000000 0.00000000 -Pr 2.69581121 0.00000000 0.00000000 8.87000000 -0.00000000 0.00000000 0.00000000 0.00000000 -Tl 2.69581121 2.69581121 2.05702757 11.28700000 0.00000000 -0.00000000 -0.00000000 -0.00051846 -Tl 0.00000000 0.00000000 6.03649329 11.28700000 0.00000000 0.00000000 0.00000000 0.00051846 -S 0.00000000 0.00000000 0.00000000 3.81100000 0.00000000 0.00000000 0.00000000 0.00000000 -12 -Lattice="5.97433394 0.0 0.0 0.0 5.93607808 0.0 0.0 -2.96803904 5.87009583" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-55.72541494 dataset=Alexandria pbc="T T T" -Ce 4.48075045 0.00000003 2.68559121 9.51500000 0.26700000 -0.00000000 0.00000000 -0.00248123 -Ce 1.49358349 2.96803901 3.18450462 9.51500000 0.26700000 0.00000000 -0.00000000 0.00248123 -Ga 1.49358349 0.00000294 4.21570894 11.68900000 0.00100000 0.00000000 -0.00000000 0.00298014 -Ga 0.00000000 -1.67393318 5.87009583 11.76000000 0.00100000 -0.00000000 0.00111939 0.00000000 -Ga 2.98716697 4.64197222 0.00000000 11.76000000 0.00100000 0.00000000 -0.00111939 -0.00000000 -Ga 2.98716697 -1.67393318 5.87009583 11.76000000 0.00100000 -0.00000000 0.00111939 0.00000000 -Ga 0.00000000 4.64197222 0.00000000 11.76000000 0.00100000 0.00000000 -0.00111939 -0.00000000 -Ga 4.48075045 2.96803610 1.65438689 11.68900000 0.00100000 -0.00000000 0.00000000 -0.00298014 -Co 1.49358349 2.96803907 1.03754102 8.55500000 -0.03800000 0.00000000 -0.00000000 0.00239973 -Co 4.48075045 -0.00000003 4.83255481 8.55500000 -0.03800000 -0.00000000 0.00000000 -0.00239973 -Cu 1.49358349 0.00000294 1.67800499 15.33500000 0.00200000 0.00000000 -0.00000000 0.00122780 -Cu 4.48075045 2.96803610 4.19209084 15.33500000 0.00200000 -0.00000000 0.00000000 -0.00122780 -12 -Lattice="-1.91574839 3.84093407 5.76574115 1.91574839 -3.84093407 5.76574115 1.91574839 3.84093407 -5.76574115" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-90.0153609 dataset=Alexandria pbc="T T T" -Ru 1.91574839 0.00000000 0.00000000 12.61500000 0.00000000 -0.00000000 0.00000000 -0.00000000 -Rh 1.91574839 1.90914012 -1.91894786 13.29800000 -0.00000000 -0.00000000 -0.00140257 -0.00113437 -Rh 0.00000000 1.93179395 3.84679329 13.29800000 -0.00000000 0.00000000 0.00140257 -0.00113437 -Rh 0.00000000 1.89770059 0.00000000 13.31100000 -0.00000000 0.00000000 0.00956920 -0.00000000 -Rh 0.00000000 5.78416755 0.00000000 13.31100000 -0.00000000 -0.00000000 -0.00956920 -0.00000000 -Rh 1.91574839 1.90914012 1.91894786 13.29800000 -0.00000000 -0.00000000 -0.00140257 0.00113437 -Rh -0.00000000 1.93179395 7.68468901 13.29800000 -0.00000000 0.00000000 0.00140257 0.00113437 -Rh 0.00000000 0.00000000 1.89918555 13.31300000 0.00000000 0.00000000 0.00000000 0.00214867 -Rh 1.91574839 0.00000000 3.86554590 13.29500000 -0.00000000 -0.00000000 0.00000000 -0.00237433 -Rh 0.00000000 0.00000000 5.76574115 13.29900000 -0.00000000 -0.00000000 0.00000000 -0.00000000 -Rh 0.00000000 3.84093407 1.90019525 13.29500000 -0.00000000 -0.00000000 0.00000000 0.00237433 -Rh 0.00000000 0.00000000 9.63229675 13.31300000 0.00000000 -0.00000000 0.00000000 -0.00214867 -10 -Lattice="8.00756801 0.0 0.0 0.0 8.00756801 0.0 0.0 0.0 5.75911112" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-13.40746792 dataset=Alexandria pbc="T T T" -I 1.48220212 5.48598612 2.87955556 4.25100000 0.02300000 -0.00302215 -0.00302215 -0.00000000 -I 5.48598612 6.52536589 2.87955556 4.24600000 0.01100000 -0.00302215 0.00302215 0.00000000 -I 6.52536589 2.52158189 2.87955556 4.25100000 0.02300000 0.00302215 0.00302215 0.00000000 -I 2.52158189 1.48220212 2.87955556 4.24600000 0.01100000 0.00302215 -0.00302215 -0.00000000 -Hg 1.78354196 5.78732596 0.00000000 10.39200000 0.00100000 0.00641945 0.00641945 0.00000000 -Hg 5.78732596 6.22402605 0.00000000 10.35800000 -0.00000000 0.00641945 -0.00641945 -0.00000000 -Hg 6.22402605 2.22024205 0.00000000 10.39200000 0.00100000 -0.00641945 -0.00641945 -0.00000000 -Hg 2.22024205 1.78354196 0.00000000 10.35800000 -0.00000000 -0.00641945 0.00641945 0.00000000 -Se 0.00000000 0.00000000 0.00000000 3.69000000 0.08300000 -0.00000000 0.00000000 0.00000000 -Se 4.00378400 4.00378400 0.00000000 3.69600000 0.08000000 -0.00000000 0.00000000 0.00000000 -5 -Lattice="5.05920409 0.0 0.0 0.0 5.05920409 0.0 0.0 0.0 5.05920409" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-14.33595347 dataset=Alexandria pbc="T T T" -Rh 0.00000000 0.00000000 0.00000000 13.19300000 -0.61000000 0.00000000 0.00000000 0.00000000 -O 2.52960204 2.52960204 2.52960204 4.56700000 -1.49200000 0.00000000 0.00000000 0.00000000 -Br 0.00000000 2.52960204 0.00000000 4.83300000 -0.12800000 0.00000000 0.00000000 0.00000000 -Br 0.00000000 0.00000000 2.52960204 4.97400000 -0.11700000 0.00000000 0.00000000 0.00000000 -Br 2.52960204 0.00000000 0.00000000 4.58400000 -0.31200000 0.00000000 0.00000000 0.00000000 -5 -Lattice="3.7806323 0.0 0.0 0.0 4.22927369 0.0 0.0 0.0 3.7806323" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-23.35099368 dataset=Alexandria pbc="T T T" -Co 0.00000000 0.00000000 1.89031615 8.48000000 1.40600000 0.00000000 0.00000000 0.00000000 -Co 1.89031615 0.00000000 0.00000000 8.03600000 1.58200000 0.00000000 0.00000000 0.00000000 -C 0.00000000 0.00000000 0.00000000 2.41400000 -0.09600000 0.00000000 0.00000000 0.00000000 -Au 0.00000000 2.11463685 0.00000000 9.64100000 -0.08700000 0.00000000 0.00000000 0.00000000 -O 1.89031615 2.11463685 1.89031615 4.74500000 0.06700000 0.00000000 0.00000000 0.00000000 -3 -Lattice="4.66009088 0.0 0.0 -2.33004544 4.03575708 0.0 0.0 0.0 3.43157155" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-16.96485053 dataset=Alexandria pbc="T T T" -Au 0.00000000 0.00000000 0.00472479 9.58100000 0.00000000 0.00000000 0.00000000 0.00185169 -Ta -0.00000002 2.69050473 1.68968483 8.70200000 0.00000000 0.00000000 -0.00000000 -0.00224404 -Te 2.33004546 1.34525235 1.73716193 3.48000000 -0.00000000 -0.00000000 -0.00000000 0.00039235 -44 -Lattice="8.23874917 -0.01532783 0.0 -0.77161489 8.20255041 0.0 0.0 0.0 14.21965466" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-204.31389515 dataset=Alexandria pbc="T T T" -O -0.16633296 1.95722422 13.34913536 4.97900000 -0.00000000 -0.00099381 0.00014247 0.00020079 -O 7.63346724 6.22999836 6.23930803 4.97900000 -0.00000000 0.00099381 -0.00014247 0.00020079 -O 1.96422908 0.01405086 6.23930803 4.97900000 -0.00000000 0.00023311 -0.00097653 0.00020079 -O 5.50290520 8.17317172 13.34913536 4.97900000 -0.00000000 -0.00023311 0.00097653 0.00020079 -O 6.05348188 3.93513277 12.31592189 4.95300000 -0.00000000 -0.00062358 -0.00183626 -0.00276949 -O 1.41365240 4.25208981 5.20609456 4.95300000 -0.00000000 0.00062358 0.00183626 -0.00276949 -O 3.36277994 6.38918022 5.20609456 4.95300000 -0.00000000 -0.00177126 -0.00078952 -0.00276949 -O 4.10435434 1.79804236 12.31592189 4.95300000 -0.00000000 0.00177126 0.00078952 -0.00276949 -O -0.06765348 2.04432403 7.22141493 4.94900000 -0.00000000 -0.00212833 0.00002681 0.00038281 -O 7.53478776 6.14289855 0.11158760 4.94900000 -0.00000000 0.00212833 -0.00002681 0.00038281 -O 2.04190188 0.12030975 0.11158760 4.94900000 -0.00000000 0.00022208 -0.00211688 0.00038281 -O 5.42523240 8.06691283 7.22141493 4.94900000 -0.00000000 -0.00022208 0.00211688 0.00038281 -O 1.92107952 5.74668574 7.55793358 4.95200000 -0.00000000 0.00027850 -0.00025400 0.00302329 -O 5.54605476 2.44053684 0.44810625 4.95200000 -0.00000000 -0.00027850 0.00025400 0.00302329 -O 0.87085473 6.70454042 3.77284054 4.96200000 -0.00000000 -0.00060853 0.00055501 0.00006157 -O 6.59627955 1.48268216 10.88266787 4.96200000 -0.00000000 0.00060853 -0.00055501 0.00006157 -O -0.32906707 7.79892587 8.66073250 4.94800000 -0.00000000 -0.00091290 0.00083261 -0.00117592 -O 7.79620135 0.38829671 1.55090517 4.94800000 -0.00000000 0.00091290 -0.00083261 -0.00117592 -O 7.67394982 0.49979590 4.87641699 4.94900000 -0.00000000 -0.00070824 0.00064595 -0.00169877 -O -0.20681554 7.68742668 11.98624432 4.94900000 -0.00000000 0.00070824 -0.00064595 -0.00169877 -Sb 1.40325290 6.21896810 5.65227419 2.22400000 0.00000000 0.00227654 -0.00207631 0.00110153 -Sb 6.06388138 1.96825448 12.76210152 2.22400000 0.00000000 -0.00227654 0.00207631 0.00110153 -Sb -0.68812387 8.12640265 13.89051757 2.22100000 0.00000000 0.00114232 -0.00104185 0.00183250 -Sb 8.15525815 0.06081993 6.78069024 2.22100000 0.00000000 -0.00114232 0.00104185 0.00183250 -Tl 2.55331259 7.60794307 12.28448977 11.12600000 0.00000000 -0.00059212 -0.00158619 0.00082581 -Tl 4.91382169 0.57927951 5.17466244 11.12600000 0.00000000 0.00059212 0.00158619 0.00082581 -Tl 7.34141050 3.24097128 5.17466244 11.12600000 0.00000000 -0.00152513 -0.00073524 0.00082581 -Tl 0.12572378 4.94625130 12.28448977 11.12600000 0.00000000 0.00152513 0.00073524 0.00082581 -Tl 2.16285218 7.96518115 8.65285936 11.14700000 0.00000000 -0.00060308 -0.00064585 0.00052343 -Tl 5.30428210 0.22204143 1.54303203 11.14700000 0.00000000 0.00060308 0.00064585 0.00052343 -Tl 7.73298590 2.88495572 1.54303203 11.14700000 0.00000000 -0.00058776 -0.00065983 0.00052343 -Tl -0.26585162 5.30226686 8.65285936 11.14700000 0.00000000 0.00058776 0.00065983 0.00052343 -Tl 0.80306933 1.65413371 10.68279569 11.13300000 0.00000000 0.00054947 -0.00088243 -0.00037157 -Tl 6.66406495 6.53308887 3.57296836 11.13300000 0.00000000 -0.00054947 0.00088243 -0.00037157 -Tl 1.57342329 0.95153445 3.57296836 11.13300000 0.00000000 -0.00092915 0.00046614 -0.00037157 -Tl 5.89371099 7.23568813 10.68279569 11.13300000 0.00000000 0.00092915 -0.00046614 -0.00037157 -Tl 2.79914614 2.50366646 0.12446492 11.12800000 0.00000000 0.00081889 -0.00004125 -0.00128647 -Tl 4.66798814 5.68355612 7.23429225 11.12800000 0.00000000 -0.00081889 0.00004125 -0.00128647 -Tl 2.23612030 3.01717266 7.23429225 11.12800000 0.00000000 -0.00011626 0.00081164 -0.00128647 -Tl 5.23101398 5.17004992 0.12446492 11.12800000 0.00000000 0.00011626 -0.00081164 -0.00128647 -Tl 4.01705527 3.83505671 10.83711734 11.12100000 0.00000000 0.00170886 -0.00155856 0.00081293 -Tl 3.45007901 4.35216587 3.72729001 11.12100000 0.00000000 -0.00170886 0.00155856 0.00081293 -Tl 1.54754866 6.08736355 1.38923623 11.12400000 0.00000000 -0.00110699 0.00100963 0.00103226 -Tl 5.91958562 2.09985903 8.49906370 11.12400000 0.00000000 0.00110699 -0.00100963 0.00103226 -8 -Lattice="4.14331409 -1.99e-06 -1.28e-06 4.365e-05 7.16967858 -0.14094225 3.9e-05 2.52332062 6.71322159" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-53.14291883 dataset=Alexandria pbc="T T T" -Sm 2.07171373 6.10816841 6.64274626 8.97700000 -0.00000000 -0.00000000 0.00000000 -0.00000000 -Y 0.00003900 2.52332527 6.71321474 9.02200000 -0.00000000 -0.00000000 0.00000000 0.00000000 -Y 2.07167655 1.26166396 3.35660330 9.05900000 0.00000000 -0.00000000 0.00000000 0.00000000 -Ho 0.00004340 4.84646794 3.28617073 8.01800000 0.00000000 -0.00000000 0.00000000 -0.00000000 -As 0.00007438 7.27938462 4.90055313 2.87600000 -0.00000000 0.00000003 0.00598673 -0.00057832 -As 4.14331822 2.41361956 1.67171465 2.87600000 -0.00000000 -0.00000003 -0.00598673 0.00057832 -As 2.07170796 6.01955516 1.59253398 2.87300000 -0.00000000 0.00000001 0.00085245 0.00177260 -As 2.07168464 3.67344670 4.97973722 2.87300000 -0.00000000 -0.00000001 -0.00085245 -0.00177260 -3 -Lattice="4.42338728 0.0 0.0 -2.21169364 3.83076576 0.0 0.0 0.0 2.71000649" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-19.98031848 dataset=Alexandria pbc="T T T" -Ag 0.00000000 0.00000000 0.44836716 9.67800000 0.00000000 0.00000000 -0.00000000 0.00187758 -Ni -0.00000002 2.55384385 0.45672024 14.48100000 -0.00000000 -0.00000000 0.00000000 -0.00278956 -Ta 2.21169366 1.27692191 1.80491912 8.76100000 -0.00000000 0.00000000 -0.00000000 0.00091198 -8 -Lattice="7.37672502 0.0 0.0 0.0 7.37672502 0.0 3.68836251 3.68836251 3.17656517" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-49.25594664 dataset=Alexandria pbc="T T T" -Pb 0.00000000 0.00000000 0.00000000 12.02800000 -0.12500000 0.00000000 0.00000000 0.00000000 -Pb 7.37672502 3.68836251 1.58828258 12.02800000 -0.12600000 0.00000000 0.00000000 0.00000000 -Mn 5.26317225 1.84418126 0.79414129 11.39600000 3.88400000 -0.01024984 0.00000000 0.00000000 -Mn 2.11355277 5.53254377 0.79414129 11.38800000 3.89200000 0.01024984 0.00000000 0.00000000 -Mn 5.53254376 5.80191528 2.38242388 11.43300000 3.86300000 0.00000000 0.01024984 0.00000000 -Mn 9.22090628 8.95153476 2.38242388 11.38100000 3.90700000 0.00000000 -0.01024984 -0.00000000 -Se 3.68836251 3.68836251 0.00000000 3.87600000 0.07400000 0.00000000 0.00000000 0.00000000 -Se 3.68836251 7.37672502 1.58828258 3.87500000 0.07300000 0.00000000 0.00000000 0.00000000 -8 -Lattice="7.41249623 0.0 0.0 0.0 7.41249623 0.0 3.70624812 3.70624812 2.56664754" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-38.96935243 dataset=Alexandria pbc="T T T" -Rh 3.70624812 3.70624812 0.00000000 13.29400000 0.14800000 0.00000000 0.00000000 0.00000000 -Rh 3.70624812 7.41249623 1.28332377 13.29300000 0.14800000 0.00000000 -0.00000000 0.00000000 -Os 0.00000000 0.00000000 0.00000000 12.29300000 0.73100000 0.00000000 0.00000000 0.00000000 -Os 7.41249623 3.70624812 1.28332377 12.29400000 0.73000000 0.00000000 0.00000000 0.00000000 -Ag 5.57641862 1.85312406 0.64166188 9.59200000 0.02800000 -0.00142672 0.00000000 0.00000000 -Ag 1.83607762 5.55937217 0.64166188 9.58300000 0.02800000 0.00142672 0.00000000 0.00000000 -Ag 5.55937218 5.54232573 1.92498565 9.59100000 0.02800000 0.00000000 0.00142672 0.00000000 -Ag 9.26562029 9.28266673 1.92498565 9.58400000 0.02800000 0.00000000 -0.00142672 0.00000000 -3 -Lattice="4.34381276 0.0 0.0 2.17190638 3.7618522 0.0 2.17190638 1.25395073 3.54670827" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-13.03000259 dataset=Alexandria pbc="T T T" -Au 0.00000000 0.00000000 0.00000000 9.69700000 0.17600000 -0.00000000 -0.00000000 -0.00000000 -Li 4.34381276 2.50790146 1.77335413 2.29400000 0.02000000 0.00000000 0.00000000 0.00000000 -Tc 6.51571914 3.76185220 2.66003120 11.26000000 2.22400000 0.00000000 0.00000000 -0.00000000 -4 -Lattice="4.77897073 0.0 0.0 0.0 4.66322391 0.93321225 0.0 4.00469184 4.17963271" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-16.58620513 dataset=Alexandria pbc="T T T" -Cu 0.00000000 0.00000000 0.00000000 15.33400000 -0.00000000 0.00000000 -0.00000000 0.00000000 -Cu 2.38948537 2.33161196 0.46660612 15.33400000 -0.00000000 0.00000000 0.00000000 0.00000000 -Mg 2.38948537 4.33395787 2.55642248 6.28300000 -0.00000000 0.00000000 0.00000000 0.00000000 -Y 0.00000000 2.00234592 2.08981635 9.19600000 -0.00000000 0.00000000 0.00000000 0.00000000 -4 -Lattice="2.98604211 0.0 0.0 0.0 5.39528647 0.0 0.0 0.0 4.12512338" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-25.33745395 dataset=Alexandria pbc="T T T" -Re 1.49302106 0.00000000 2.06256169 11.12800000 0.00000000 0.00000000 0.00000000 0.00000000 -Ru 0.00000000 2.69764324 2.06256169 12.61900000 -0.00000000 0.00000000 0.00000000 0.00000000 -Se 0.00000000 0.00000000 0.00000000 3.85600000 -0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.49302106 2.69764324 0.00000000 3.78400000 -0.00000000 0.00000000 0.00000000 0.00000000 -8 -Lattice="8.48456037 0.0 0.0 0.0 8.48456037 0.0 4.24228019 4.24228019 4.20103158" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-29.45800407 dataset=Alexandria pbc="T T T" -Sr 5.95909110 2.12114009 1.05025790 7.95900000 0.10400000 0.00011280 -0.00000000 0.00000000 -Sr 2.52546927 6.36342028 1.05025790 7.95800000 0.10400000 -0.00011280 -0.00000000 0.00000000 -Sr 6.36342028 6.76774946 3.15077369 7.97000000 0.10100000 0.00000000 -0.00011280 0.00000000 -Sr 10.60570047 10.20137129 3.15077369 7.95000000 0.09700000 0.00000000 0.00011280 0.00000000 -Nb 0.00000000 0.00000000 0.00000000 9.33000000 2.96600000 0.00000000 0.00000000 0.00000000 -Nb 8.48456037 4.24228019 2.10051579 9.32700000 2.96500000 -0.00000000 -0.00000000 0.00000000 -Cl 4.24228019 4.24228019 0.00000000 5.16700000 0.03600000 0.00000000 -0.00000000 0.00000000 -Cl 4.24228019 8.48456037 2.10051579 5.16800000 0.03700000 -0.00000000 0.00000000 0.00000000 -4 -Lattice="3.9207516 0.0 0.0 0.0 3.92487674 0.0 -0.0 0.0 3.85101812" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-26.1956591 dataset=Alexandria pbc="T T T" -Cu 0.00000000 1.96243837 1.92550906 15.31300000 0.13600000 -0.00000000 0.00000000 0.00000000 -Pt 0.00000000 0.00000000 0.00000000 8.75200000 0.21300000 -0.00000000 0.00000000 0.00000000 -Pt 1.96037580 1.96243837 0.00000000 8.75200000 0.21200000 0.00000000 0.00000000 0.00000000 -Tc 1.96037580 0.00000000 1.92550906 11.24600000 1.67300000 0.00000000 0.00000000 0.00000000 +Lattice="6.01026969 0.0 0.0 -3.00513484 5.20504623 0.0 -0.0 0.0 4.79095811" Properties=species:S:1:pos:R:3:forces:R:3 subset=randcomp energy=-45.91768773 stress="0.12145770899018227 -0.0018635957367229112 -0.0 -0.0018635957367229112 0.07843087563420774 -0.0 -0.0 -0.0 0.05015994412642974" free_energy=-45.91768773 dataset=MAD index=265 pbc="T T T" +Ca 3.00513485 0.00000000 0.00000000 0.03276440 1.06585343 0.00000000 +Mo -1.50256742 2.60252311 0.00000000 -1.31306088 -1.14741654 0.00000000 +Os 3.00513488 1.73501539 2.39547906 0.00842520 2.42308532 0.00000000 +Re 1.50256743 2.60252311 0.00000000 0.92757919 -1.01727486 0.00000000 +Re 0.00000000 0.00000000 0.00000000 0.05045043 -0.35744872 0.00000000 +Y -0.00000003 3.47003084 2.39547906 0.29384167 -0.96679862 0.00000000 4 -Lattice="4.25390463 0.0 0.0 2.12695232 3.68398948 0.0 2.12695232 1.22799649 3.47329859" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-33.47535812 dataset=Alexandria pbc="T T T" -Ru 6.38085695 3.68398948 2.60497394 12.78000000 -0.11600000 -0.00000000 -0.00000000 -0.00000000 -Os 2.12695232 1.22799649 0.86832465 12.63700000 -0.18800000 -0.00000000 0.00000000 -0.00000000 -Ga 0.00000000 0.00000000 0.00000000 11.94900000 -0.00000000 0.00000000 -0.00000000 0.00000000 -Cr 4.25390463 2.45599298 1.73664930 10.80200000 1.48400000 -0.00000000 0.00000000 -0.00000000 +Lattice="3.94474084 0.0 0.0 0.0 3.94474084 0.0 0.0 0.0 3.94474084" Properties=species:S:1:pos:R:3:forces:R:3 subset=randcomp energy=9.51072568 stress="-2.125957132334907 0.0 -0.0 0.0 -1.634979481601733 -0.0 -0.0 -0.0 -0.22868916294450026" free_energy=9.51072568 dataset=MAD index=266 pbc="T T T" +Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 0.00000000 0.00000000 1.97237042 0.00000000 0.00000000 0.00000000 +Mo 0.00000000 1.97237042 0.00000000 -0.00000000 0.00000000 0.00000000 +Pb 1.97237042 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 4 -Lattice="0.0 3.07386809 3.07386809 3.07386809 0.0 3.07386809 3.07386809 3.07386809 0.0" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-17.01151587 dataset=Alexandria pbc="T T T" -Ni 0.00000000 0.00000000 0.00000000 14.41700000 -0.00000000 -0.00000000 -0.00000000 0.00000000 -Zr 3.07386809 3.07386809 3.07386809 9.88100000 -0.00000000 -0.00000000 -0.00000000 0.00000000 -Li 1.53693404 1.53693404 1.53693404 2.46100000 0.00000000 0.00000000 0.00000000 -0.00000000 -Li 4.61080214 4.61080214 4.61080214 2.46100000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -3 -Lattice="4.97969823 0.0 0.0 2.48984912 4.31254517 0.0 2.48984912 1.43751506 4.06590658" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-11.82296099 dataset=Alexandria pbc="T T T" -Br 7.46954735 4.31254517 3.04942994 4.80100000 -0.11200000 0.00000000 -0.00000000 -0.00000000 -Mn 0.00000000 0.00000000 0.00000000 11.16700000 4.26200000 -0.00000000 0.00000000 0.00000000 -Te 4.97969824 2.87503011 2.03295329 3.30800000 -0.22900000 0.00000000 0.00000000 0.00000000 -5 -Lattice="4.19774291 0.0 0.0 0.0 4.19774291 0.0 0.0 0.0 4.19774291" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-29.19803763 dataset=Alexandria pbc="T T T" -Pb 0.00000000 0.00000000 0.00000000 12.04000000 0.01100000 0.00000000 0.00000000 0.00000000 -O 0.00000000 2.09887145 0.00000000 4.96600000 -0.03500000 0.00000000 0.00000000 0.00000000 -O 0.00000000 0.00000000 2.09887145 4.99200000 -0.01300000 0.00000000 0.00000000 0.00000000 -O 2.09887145 0.00000000 0.00000000 4.90900000 -0.02400000 0.00000000 0.00000000 0.00000000 -Ta 2.09887145 2.09887145 2.09887145 8.36300000 2.03400000 0.00000000 0.00000000 0.00000000 -10 -Lattice="5.76339234 0.0 0.0 0.0 5.69718981 -0.0 0.0 -2.8485949 6.73729247" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-50.19379047 dataset=Alexandria pbc="T T T" -K 1.32404712 2.84859491 3.36864623 7.55800000 0.00300000 0.00304437 0.00000000 -0.00000000 -K 4.43934522 0.00000000 3.36864623 7.55800000 0.00300000 -0.00304437 0.00000000 0.00000000 -Cr 2.88169617 4.27289236 0.00000000 10.78700000 1.82700000 0.00000000 -0.00000000 0.00000000 -Cr 2.88169617 1.42429745 0.00000000 10.78700000 1.82700000 0.00000000 -0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 9.69500000 0.05900000 0.00000000 0.00000000 0.00000000 -Au 0.00000000 2.84859491 0.00000000 9.69500000 0.05900000 0.00000000 0.00000000 0.00000000 -S 3.91501738 2.84859776 5.24384372 3.70900000 -0.02600000 -0.00247990 0.00000000 0.00451853 -S 3.91501738 2.84859206 1.49344875 3.70900000 -0.02600000 -0.00247990 -0.00000000 -0.00451853 -S 1.84837496 0.00000285 5.24384372 3.70900000 -0.02600000 0.00247990 0.00000000 0.00451853 -S 1.84837496 -0.00000285 1.49344875 3.70900000 -0.02600000 0.00247990 -0.00000000 -0.00451853 -5 -Lattice="4.92652099 0.0 0.0 0.0 4.92652099 0.0 0.0 0.0 4.87458103" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-15.26644059 dataset=Alexandria pbc="T T T" -Na 0.00000000 0.00000000 0.00000000 6.24300000 0.00500000 0.00000000 0.00000000 0.00000000 -As 0.00000000 0.00000000 2.43729051 2.56200000 -0.06400000 0.00000000 0.00000000 0.00000000 -Os 2.46326050 2.46326050 2.43729051 11.84700000 2.54600000 0.00000000 0.00000000 0.00000000 -Se 0.00000000 2.46326050 0.00000000 3.70700000 -0.09900000 0.00000000 0.00000000 0.00000000 -Se 2.46326050 0.00000000 0.00000000 3.70700000 -0.09900000 0.00000000 0.00000000 0.00000000 -5 -Lattice="6.70336684 0.0 0.0 0.0 6.70336684 0.0 0.0 -0.0 5.15734639" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-9.18432421 dataset=Alexandria pbc="T T T" -I 0.00000000 3.35168342 0.00000000 4.20400000 0.50200000 -0.00000000 0.00000000 0.00000000 -I 3.35168342 0.00000000 0.00000000 4.20400000 0.50200000 0.00000000 -0.00000000 0.00000000 -K 0.00000000 0.00000000 0.00000000 7.59500000 -0.00600000 -0.00000000 0.00000000 0.00000000 -O 0.00000000 0.00000000 2.57867319 4.66000000 1.25000000 0.00000000 -0.00000000 0.00000000 -Br 3.35168342 3.35168342 2.57867319 4.68900000 0.60400000 -0.00000000 -0.00000000 0.00000000 -16 -Lattice="8.56803293 -0.0 0.0 -0.0 8.63734988 0.0418738 -4.28401647 -4.27899389 6.06277817" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-89.32133463 dataset=Alexandria pbc="T T T" -La -2.05929296 2.18369869 6.02461267 8.55700000 0.00000000 0.00528306 0.00010323 -0.00366108 -La 0.00000004 4.24044817 3.11064037 8.55700000 0.00000000 -0.00000000 -0.00517364 0.00381556 -La -0.00000000 0.22090858 3.18430439 8.57500000 -0.00000000 -0.00000000 0.00383779 0.00270931 -La 2.05929304 2.18369869 6.02461267 8.55700000 0.00000000 -0.00528306 0.00010323 -0.00366108 -La 2.22472342 2.17465730 0.08003930 8.55700000 0.00000000 0.00528306 -0.00010323 0.00366108 -La 4.28401646 4.13744741 2.92034758 8.57500000 -0.00000000 0.00000000 -0.00383779 -0.00270931 -La 4.28401642 0.11790782 2.99401160 8.55700000 0.00000000 0.00000000 0.00517364 -0.00381556 -La 6.34330942 2.17465730 0.08003930 8.55700000 0.00000000 -0.00528306 -0.00010323 0.00366108 -Pt 4.28401646 4.31867494 0.02093690 8.85300000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -Pt 2.14200823 2.17917800 3.05232598 8.85300000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -Pt -2.14200824 2.17917800 3.05232598 8.85300000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -Br 0.00000000 4.31867494 0.02093690 4.92000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -Cl 4.28401646 0.00000000 0.00000000 5.12800000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -Cl 2.14200823 -2.13949694 3.03138908 5.11900000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -Cl 0.00000000 0.00000000 0.00000000 5.11900000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -Cl -2.14200824 -2.13949694 3.03138908 5.11900000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 +Lattice="28.73076406 0.0 0.0 0.0 25.0 0.0 0.0 0.0 29.08380303" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-16.98167794 stress="0.00020131091404825972 -0.0 -0.0 -0.0 5.137261331331992e-07 -0.0 -0.0 -0.0 0.00034683841518204735" free_energy=-16.98167794 dataset=MAD index=267 pbc="T T T" +Co 16.23076395 12.50000000 12.50000012 -1.12454856 0.00000000 0.81612702 +Co 12.50000011 12.50000000 12.50000012 1.12454856 -0.00000000 0.81612702 +Mo 14.36538203 12.50000000 13.94708336 -0.00000000 -0.00000000 0.21361432 +Te 14.36538203 12.50000000 16.58380291 -0.00000000 -0.00000000 -1.84586835 8 -Lattice="3.89120398 0.0 0.0 0.0 6.73379471 0.11427348 0.0 -2.38700284 7.28899093" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-44.82390084 dataset=Alexandria pbc="T T T" -Pm 1.94560199 1.06148574 1.37304812 9.07900000 -0.00000000 -0.00000000 0.00195716 0.00264613 -Pm 1.94560199 3.28530613 6.03021629 9.07900000 -0.00000000 -0.00000000 -0.00195716 -0.00264613 -Pm 0.00000000 -0.15505268 5.93576158 9.09500000 0.00000000 -0.00000000 -0.00038632 -0.00040035 -Pm 0.00000000 4.50184455 1.46750283 9.09500000 0.00000000 0.00000000 0.00038632 0.00040035 -B 1.94560199 3.36689735 0.05713674 1.71900000 -0.00000000 -0.00000000 0.00000000 0.00000000 -C 0.00000000 0.00000000 0.00000000 2.25000000 0.00000000 -0.00000000 0.00000000 0.00000000 -Br 1.94560199 -1.19350142 3.64449546 4.90600000 -0.00000000 -0.00000000 0.00000000 0.00000000 -Br 0.00000000 2.17339593 3.70163220 4.89900000 -0.00000000 -0.00000000 0.00000000 0.00000000 -12 -Lattice="5.17776508 12.66550578 -0.2003673 -5.17776508 12.66550578 -0.2003673 0.0 3.04796801 8.09957327" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-10.81285656 dataset=Alexandria pbc="T T T" -Cs 0.00000000 8.47615613 1.42045320 6.54400000 -0.00000000 -0.00000000 0.00130707 -0.00188130 -Cs -2.56425994 16.66649403 2.90506237 6.54700000 0.00000000 0.00034297 -0.00030409 -0.00042541 -Cs -2.51265445 12.66550578 -0.20036730 6.55000000 0.00000000 -0.00020098 0.00000000 0.00000000 -Cs -2.56425994 11.71248554 4.79377630 6.54700000 0.00000000 0.00034297 0.00030409 0.00042541 -Cs 0.00000000 19.90282344 6.27838547 6.54400000 -0.00000000 -0.00000000 -0.00130707 0.00188130 -Cs 2.56425994 11.71248554 4.79377630 6.54700000 0.00000000 -0.00034297 0.00030409 0.00042541 -Cs 2.51265445 12.66550578 -0.20036730 6.55000000 0.00000000 0.00020098 0.00000000 -0.00000000 -Cs 2.56425994 16.66649403 2.90506237 6.54700000 0.00000000 -0.00034297 -0.00030409 -0.00042541 -Rb 0.00000000 7.35936012 6.47887702 7.28600000 0.00000000 -0.00000000 -0.00175508 -0.00210877 -Rb 0.00000000 21.01961945 1.21996165 7.28600000 0.00000000 -0.00000000 0.00175508 0.00210877 -Zn 0.00000000 13.72599955 2.65036374 10.65200000 -0.00000000 -0.00000000 -0.00237334 0.00330927 -Zn 0.00000000 14.65298002 5.04847493 10.65200000 -0.00000000 -0.00000000 0.00237334 -0.00330927 -4 -Lattice="3.38086304 0.04662193 0.0 -0.03901038 3.38095944 0.0 0.0 0.0 6.88038281" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-14.67046594 dataset=Alexandria pbc="T T T" -As 1.67092633 1.71379068 5.67574771 2.73200000 0.00000000 -0.00000000 0.00000000 -0.01206641 -Cu 0.00000000 0.00000000 0.00906140 15.29500000 -0.00000000 0.00000000 0.00000000 0.01850600 -Cu 1.67092633 1.71379068 1.22187452 15.31800000 0.00000000 0.00000000 0.00000000 -0.00191967 -Sr 0.00000000 0.00000000 3.41389059 8.07300000 0.00000000 -0.00000000 0.00000000 -0.00451991 -6 -Lattice="2.89625262 -0.06991552 0.82612625 1.38628188 2.54389267 0.82612625 1.69649512 0.98004819 10.2806383" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-35.37999372 dataset=Alexandria pbc="T T T" -Al 2.88262536 1.66526370 1.49654872 0.74500000 -0.00000000 -0.00126082 -0.00072836 -0.00419185 -Al 0.85807552 0.49570160 2.90567472 0.74500000 -0.00000000 0.00117010 0.00067595 0.00374170 -Si 3.04935083 1.76157934 6.20928609 1.63100000 0.00000000 -0.00167099 -0.00096531 0.00246141 -Si 2.39703250 1.38474159 8.47673519 1.63100000 0.00000000 0.00165863 0.00095817 -0.00208317 -C 1.83957590 1.06270451 4.89494165 2.46000000 -0.00000000 -0.00061892 -0.00035754 -0.00063130 -C 3.60714207 2.08380973 9.79080876 2.46000000 -0.00000000 0.00072200 0.00041709 0.00070320 -3 -Lattice="5.31299179 0.0 0.0 -2.6564959 4.60118586 0.0 0.0 0.0 3.13683302" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-8.82274324 dataset=Alexandria pbc="T T T" -Sb -0.00000003 3.06745726 1.56983063 2.35300000 -0.00000000 0.00000000 0.00000000 -0.00024719 -Sb 2.65649592 1.53372860 1.56700239 2.35300000 -0.00000000 -0.00000000 0.00000000 0.00024719 -Zn 0.00000000 0.00000000 0.00000000 10.59900000 -0.00000000 -0.00000000 0.00000000 0.00000000 -11 -Lattice="3.65009108 1.2e-07 -3.071e-05 1e-07 5.56535634 -4.168e-05 1.82506374 3.10820104 7.30435324" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-69.28314743 dataset=Alexandria pbc="T T T" -Y 1.88232309 3.02639173 2.42184197 8.85100000 0.00000000 -0.00016430 -0.00141056 0.00018341 -Y 3.70727399 5.79319350 4.43948791 8.85100000 0.00000000 0.00007395 -0.00058533 -0.00095083 -F 3.70724986 2.14496137 1.26756590 6.09500000 0.00000000 0.00002280 -0.01335917 -0.00294490 -F 1.88241755 4.29552776 4.36577263 6.12600000 -0.00000000 -0.00000569 -0.00018604 0.01090736 -F 1.88223884 6.41490965 2.97661678 6.12500000 -0.00000000 0.00048790 -0.00182614 -0.00844042 -F 1.88162955 4.39136037 0.49978220 6.07200000 -0.00000000 0.00041447 0.01334689 0.00485440 -F 3.70748384 2.40479648 3.88540818 6.12500000 -0.00000000 -0.00050919 -0.00014023 0.00738151 -F 3.70740832 4.52379841 2.49535901 6.12600000 -0.00000000 0.00045437 -0.00065342 -0.01153497 -F 1.88192199 6.67406882 5.59457697 6.09500000 0.00000000 0.00007562 0.01544053 0.00202776 -F 3.70715376 4.42928003 6.36238703 6.07200000 0.00000000 -0.00058355 -0.01324977 -0.00213537 -In 1.88152893 3.18092037 7.08214546 11.04500000 0.00000000 -0.00026638 0.00262324 0.00065205 -4 -Lattice="5.14656924 0.0 0.0 0.0 5.22243794 0.0 0.0 0.0 5.22243794" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-19.20138971 dataset=Alexandria pbc="T T T" -Nd 2.57328462 0.00000000 0.00000000 8.91400000 0.00000000 0.00000000 0.00000000 0.00000000 -Tb 2.57328462 2.61121897 2.61121897 7.74500000 -0.00000000 0.00000000 0.00000000 0.00000000 -La 0.00000000 0.00000000 2.61121897 8.61200000 0.00000000 0.00000000 0.00000000 0.00000000 -La 0.00000000 2.61121897 0.00000000 8.61200000 0.00000000 0.00000000 0.00000000 0.00000000 -12 -Lattice="4.89421523 -0.0 0.0 -2.44710812 4.23851552 0.0 0.0 0.0 11.95771454" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-89.01906856 dataset=Alexandria pbc="T T T" -Sm -0.00000278 2.82567843 7.98747482 9.15500000 0.00000000 0.00000000 -0.00000000 -0.00193639 -Sm 2.44710989 1.41283709 3.97023972 9.15500000 0.00000000 0.00000000 0.00000000 0.00193639 -Y 0.00000000 0.00000000 5.97885727 9.19300000 0.00000000 -0.00000000 0.00000000 0.00000000 -Y -0.00000278 2.82567843 1.96751565 9.20100000 -0.00000000 0.00000000 -0.00000000 0.00197627 -Y 2.44710989 1.41283709 9.99019889 9.20100000 -0.00000000 -0.00000000 0.00000000 -0.00197627 -Y 0.00000000 0.00000000 0.00000000 9.20500000 0.00000000 -0.00000000 0.00000000 0.00000000 -Rh -0.00000278 2.82567843 4.98323273 13.40500000 -0.00000000 -0.00000000 0.00000000 -0.00393718 -Rh 2.44710989 1.41283709 0.97724494 13.40000000 0.00000000 0.00000000 -0.00000000 -0.00034397 -Rh 0.00000000 0.00000000 8.99175579 13.40400000 0.00000000 -0.00000000 0.00000000 -0.00258426 -Rh 0.00000000 0.00000000 2.96595875 13.40400000 0.00000000 -0.00000000 0.00000000 0.00258426 -Rh -0.00000278 2.82567843 10.98046960 13.40000000 0.00000000 -0.00000000 0.00000000 0.00034397 -Rh 2.44710989 1.41283709 6.97448181 13.40500000 -0.00000000 0.00000000 -0.00000000 0.00393718 +Lattice="29.08241218 0.0 0.0 0.0 29.11205323 0.0 0.0 0.0 30.70573452" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-46.64261896 stress="-8.303565179572492e-05 -2.542589841290986e-05 -0.0 -2.542589841290986e-05 -0.00012028333674209611 -0.0 -0.0 -0.0 -0.00024259419027468064" free_energy=-46.64261896 dataset=MAD index=268 pbc="T T T" +O 14.85868831 16.61205315 15.35286726 0.57398060 0.73258081 0.00000000 +O 12.49999999 15.31595688 15.35286726 -0.70698307 -0.13137934 0.00000000 +O 14.67885286 14.18663367 13.92643359 1.23826364 -0.89612685 -0.62563472 +O 14.67885286 14.18663367 16.77930093 1.23826364 -0.89612685 0.62563472 +Rb 16.58241219 12.50000008 15.35286726 -0.25568223 0.36459552 0.00000000 +V 14.13972688 15.14217044 15.35286726 -1.23389214 1.59212586 0.00000000 +V 14.13972688 13.23109719 12.49999992 -0.42697523 -0.38283457 -0.81147450 +V 14.13972688 13.23109719 18.20573460 -0.42697523 -0.38283457 0.81147450 +2 +Lattice="26.43877622 0.0 0.0 0.0 27.73962042 0.0 0.0 0.0 25.0" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-3.89843386 stress="3.117127621988579e-05 -5.6145613930556246e-05 -0.0 -5.6145613930556246e-05 0.00010861398034450711 -0.0 -0.0 -0.0 1.7065783912355041e-06" free_energy=-3.89843386 dataset=MAD index=269 pbc="T T T" +Pb 12.50000011 15.23962041 12.50000000 0.37573109 -0.71564119 -0.00000000 +Pb 13.93877611 12.50000001 12.50000000 -0.37573109 0.71564119 0.00000000 +2 +Lattice="26.43877622 0.0 0.0 0.0 27.73962042 0.0 0.0 0.0 25.0" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-3.89843386 stress="3.117127621988579e-05 -5.6145613930556246e-05 -0.0 -5.6145613930556246e-05 0.00010861398034450711 -0.0 -0.0 -0.0 1.7065783912355041e-06" free_energy=-3.89843386 dataset=MAD index=270 pbc="T T T" +Pb 12.50000011 15.23962041 12.50000000 0.37573109 -0.71564119 0.00000000 +Pb 13.93877611 12.50000001 12.50000000 -0.37573109 0.71564119 -0.00000000 4 -Lattice="5.72335562 0.04931375 2e-08 2.88469632 4.94345613 2e-08 -4.30402829 -2.49638629 2.82889173" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-10.87702294 dataset=Alexandria pbc="T T T" -Al 1.44234700 2.47172739 1.41444589 0.70000000 -0.00000000 0.00000000 0.00000000 -0.00000000 -Ag 0.00000000 0.00000000 0.00000000 9.47300000 0.00000000 0.00000000 -0.00000000 0.00000000 -Ag 4.30402597 2.49638494 0.00000002 9.47300000 0.00000000 -0.00000000 0.00000000 0.00000000 -Cl 2.86167665 0.02465620 1.41444589 5.07700000 0.00000000 0.00000000 0.00000000 -0.00000000 +Lattice="25.0 0.0 0.0 0.0 29.11447493 0.0 0.0 0.0 27.05723746" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-15.13103296 stress="3.5456203306496288e-06 -0.0 -0.0 -0.0 0.0005799123317228723 -0.0 -0.0 -0.0 0.0003899896939502265" free_energy=-15.15712647 dataset=MAD index=271 pbc="T T T" +O 12.50000000 14.55723747 14.55723749 -0.00000000 0.00000000 -3.69878684 +O 12.50000000 16.61447500 12.49999997 0.00000000 -2.75903493 -0.36875732 +O 12.50000000 12.49999993 12.49999997 0.00000000 2.75903493 -0.36875732 +Te 12.50000000 14.55723747 12.49999997 -0.00000000 0.00000000 4.43630149 3 -Lattice="4.1074731 0.0 0.0 2.05373655 3.55717605 0.0 2.05373655 1.18572535 3.35373775" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-20.16647666 dataset=Alexandria pbc="T T T" -Cr 0.00000000 0.00000000 0.00000000 10.60700000 2.93300000 0.00000000 -0.00000000 0.00000000 -Re 4.10747310 2.37145070 1.67686888 11.12400000 -1.23900000 0.00000000 -0.00000000 0.00000000 -Zn 6.16120965 3.55717605 2.51530331 11.18800000 -0.01400000 -0.00000000 0.00000000 -0.00000000 +Lattice="26.95044991 0.0 0.0 0.0 26.23060758 0.0 0.0 0.0 26.72558442" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-12.37340583 stress="0.00011131320210561397 5.13180625235597e-06 5.2403685654879335e-05 5.13180625235597e-06 1.1631095946647333e-05 1.4982555411408986e-05 5.2403685654879335e-05 1.4982555411408986e-05 5.3344274838640815e-05" free_energy=-12.37340583 dataset=MAD index=272 pbc="T T T" +F 14.33403635 12.50000010 12.50000001 0.45382768 0.15807296 0.47702407 +F 12.50000002 13.73060748 14.02026511 1.00585826 0.04168127 0.47831641 +Sb 14.45044989 13.41399959 14.22558441 -1.45968594 -0.19975423 -0.95534048 7 -Lattice="-1.88448675 3.27854676 4.0082569 1.88448675 -3.27854676 4.0082569 1.88448675 3.27854676 -4.0082569" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-30.9150115 dataset=Alexandria pbc="T T T" -Ga 0.00000000 0.00000000 0.00000000 11.66600000 0.03300000 -0.00000000 -0.00000000 0.00000000 -Pd 0.00000000 0.00000000 4.00825690 8.05700000 1.52500000 -0.00000000 -0.00000000 0.00000000 -F 0.00000000 0.00000000 1.87626209 6.09400000 0.05700000 -0.00000000 0.00000000 -0.00079450 -F 0.00000000 1.96010010 0.00000000 6.06300000 0.12900000 0.00000000 0.00020694 0.00000000 -F 1.88448675 0.00000000 0.00000000 6.13500000 0.01400000 -0.00000000 -0.00000000 0.00000000 -F 0.00000000 4.59699342 0.00000000 6.06300000 0.12900000 -0.00000000 -0.00020694 0.00000000 -F 0.00000000 0.00000000 6.14025171 6.09400000 0.05700000 0.00000000 0.00000000 0.00079450 -4 -Lattice="3.56181316 0.0 0.0 0.0 3.56181316 0.0 0.0 0.0 10.11853634" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-18.38099918 dataset=Alexandria pbc="T T T" -Pr 1.78090658 1.78090658 5.05926817 8.90400000 0.00000000 0.00000000 0.00000000 0.00000000 -Lu 1.78090658 1.78090658 0.00000000 7.76500000 0.00000000 0.00000000 0.00000000 0.00000000 -Dy 0.00000000 0.00000000 7.67208330 7.90800000 0.00000000 -0.00000000 -0.00000000 0.00127165 -Dy 0.00000000 0.00000000 2.44645304 7.90800000 0.00000000 0.00000000 0.00000000 -0.00127165 -5 -Lattice="3.95189135 0.0 0.0 0.0 3.95189135 0.0 0.0 0.0 4.0520754" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-34.7521585 dataset=Alexandria pbc="T T T" -H 0.00000000 0.00000000 0.00000000 0.55400000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 0.00000000 0.00000000 2.02603770 9.57100000 -0.00000000 0.00000000 0.00000000 0.00000000 -Rh 0.00000000 1.97594567 0.00000000 13.37200000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 1.97594567 0.00000000 0.00000000 13.37200000 0.00000000 0.00000000 0.00000000 0.00000000 -Pd 1.97594567 1.97594567 2.02603770 8.61700000 0.00000000 0.00000000 0.00000000 0.00000000 +Lattice="31.08238964 0.0 0.0 0.0 28.92567971 0.0 0.0 0.0 29.47726345" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-17.43568083 stress="0.000266578924230424 -0.0 -4.172678538188791e-05 -0.0 8.528735735250594e-05 -0.0 -4.172678538188791e-05 -0.0 0.0002106504087117934" free_energy=-17.44684037 dataset=MAD index=273 pbc="T T T" +Cu 17.76898593 14.46283986 16.97726334 -1.20659135 0.00000000 -1.95437025 +S 15.45029344 16.42567979 12.50000011 -0.24941747 -0.51829772 0.35804542 +S 15.45029344 12.49999992 12.50000011 -0.24941747 0.51829772 0.35804542 +S 15.35077136 14.46283986 16.58602577 1.78238530 0.00000000 0.09744552 +S 18.58238969 14.46283986 14.76219349 -0.55612711 0.00000000 1.62788486 +S 12.49999995 14.46283986 13.69784703 0.67137107 0.00000000 -0.23700114 +Tl 16.05714011 14.46283986 14.08071011 -0.19220298 0.00000000 -0.25004984 +7 +Lattice="31.08238964 0.0 0.0 0.0 28.92567971 0.0 0.0 0.0 29.47726345" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-17.43568083 stress="0.000266578924230424 -0.0 -4.172677914037878e-05 -0.0 8.528735735250594e-05 -0.0 -4.172677914037878e-05 -0.0 0.00021065040247028428" free_energy=-17.44684037 dataset=MAD index=274 pbc="T T T" +Cu 17.76898593 14.46283986 16.97726334 -1.20659135 0.00000000 -1.95437026 +S 15.45029344 16.42567979 12.50000011 -0.24941747 -0.51829772 0.35804542 +S 15.45029344 12.49999992 12.50000011 -0.24941747 0.51829772 0.35804542 +S 15.35077136 14.46283986 16.58602577 1.78238530 0.00000000 0.09744552 +S 18.58238969 14.46283986 14.76219349 -0.55612711 0.00000000 1.62788486 +S 12.49999995 14.46283986 13.69784703 0.67137107 0.00000000 -0.23700114 +Tl 16.05714011 14.46283986 14.08071011 -0.19220298 0.00000000 -0.25004984 4 -Lattice="0.0 3.29497025 3.29497025 3.29497025 0.0 3.29497025 3.29497025 3.29497025 0.0" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-17.97930895 dataset=Alexandria pbc="T T T" -Si 3.29497025 3.29497025 3.29497025 1.60900000 -0.00000000 0.00000000 -0.00000000 0.00000000 -Sn 1.64748512 1.64748512 1.64748512 12.12100000 0.00000000 -0.00000000 0.00000000 0.00000000 -Sn 4.94245537 4.94245537 4.94245537 12.12100000 0.00000000 -0.00000000 0.00000000 -0.00000000 -O 0.00000000 0.00000000 0.00000000 4.81600000 -0.00000000 0.00000000 -0.00000000 0.00000000 +Lattice="26.87801714 0.0 0.0 0.0 26.10114854 0.0 0.0 0.0 26.55807826" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-14.79272675 stress="-4.358739173533196e-06 -1.1855247263885177e-06 2.1860823298314855e-06 -1.1855247263885177e-06 6.960440475302684e-05 -6.416497324038347e-05 2.1860823298314855e-06 -6.416497324038347e-05 2.713242063056323e-05" free_energy=-14.79272675 dataset=MAD index=275 pbc="T T T" +B 13.67306933 12.57310361 13.50933033 -0.05330081 3.93601909 -2.83523435 +H 14.06934161 13.60114850 14.05807813 0.03308735 -1.19293129 1.13390886 +H 14.37801710 12.50000004 12.50000013 0.07528400 -1.44963443 0.80163357 +H 12.50000004 12.67448908 13.20714721 -0.05507054 -1.29345337 0.89969192 4 -Lattice="5.74888224 0.00383586 0.0 2.0173797 5.38329276 0.0 -3.88313207 -2.69356507 3.27347739" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-24.3939695 dataset=Alexandria pbc="T T T" -La 0.00000000 0.00000000 0.00000000 8.79700000 -0.00000000 -0.00000000 -0.00000000 0.00000000 -La 1.00868930 2.69164600 1.63673870 8.79900000 -0.00000000 -0.00000000 0.00000000 -0.00000000 -Si 3.88313097 2.69356431 0.00000000 1.56800000 -0.00000000 0.00000000 -0.00000000 0.00000000 -Zr 2.87444057 0.00191755 1.63673870 9.95200000 0.00000000 0.00000000 0.00000000 0.00000000 -9 -Lattice="3.17709388 -5.50288802 0.0 3.17709388 5.50288802 0.0 0.0 0.0 6.25850927" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-32.82327738 dataset=Alexandria pbc="T T T" -Cu 1.52400536 0.00000000 4.14647712 15.35300000 0.00000000 0.00529236 0.00000000 -0.01439975 -Cu 2.41509120 -4.18306066 4.14647712 15.35300000 0.00000000 -0.00264618 0.00458332 -0.01439975 -Cu 2.41509120 4.18306066 4.14647712 15.35300000 0.00000000 -0.00264618 -0.00458332 -0.01439975 -Cu 0.76200268 1.31982736 2.11203215 15.35300000 0.00000000 0.00264618 0.00458332 0.01439975 -Cu 0.76200268 -1.31982736 2.11203215 15.35300000 0.00000000 0.00264618 -0.00458332 0.01439975 -Cu 4.83018240 0.00000000 2.11203215 15.35300000 0.00000000 -0.00529236 0.00000000 0.01439975 -Te 0.00000000 0.00000000 0.00000000 3.43500000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 3.17709388 1.83429604 3.12925464 3.38900000 0.00000000 -0.00000000 0.00000000 0.00000000 -Te 3.17709388 -1.83429604 3.12925464 3.38900000 0.00000000 0.00000000 0.00000000 0.00000000 +Lattice="28.1014503 0.0 0.0 0.0 27.49700748 0.0 0.0 0.0 26.82620787" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-12.60520669 stress="0.0004044129352458468 3.1125482267429175e-05 -2.63344062397643e-05 3.1125482267429175e-05 0.00025580193511708994 -0.0001863273599953906 -2.63344062397643e-05 -0.0001863273599953906 0.000141746220143072" free_energy=-12.60520669 dataset=MAD index=276 pbc="T T T" +I 14.15664373 13.92216522 13.39438944 3.70195508 -1.51261365 0.96631993 +O 15.60145029 14.99700756 12.49999991 -2.20817389 -1.35791873 1.08786183 +O 15.42976617 12.65163079 14.32620796 -2.59116568 2.07328618 -1.51217685 +O 12.50000001 12.49999992 14.29047894 1.09738449 0.79724619 -0.54200492 +5 +Lattice="29.67097004 0.0 0.0 0.0 30.18149805 0.0 0.0 0.0 25.0" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-24.61145426 stress="0.0002498548754257294 -5.6782385174597105e-05 -0.0 -5.6782385174597105e-05 0.0004580242156033838 -0.0 -0.0 -0.0 7.042794067464151e-07" free_energy=-24.61145426 dataset=MAD index=277 pbc="T T T" +Al 12.49999989 15.75679372 12.50000000 1.04874449 0.28625687 0.00000000 +Al 17.17097015 17.06469023 12.50000000 -1.03729950 -0.29721437 0.00000000 +Ta 15.18758122 15.13998622 12.50000000 -0.38415300 1.28936928 0.00000000 +Ta 14.48338882 17.68149803 12.50000000 0.69555103 -2.55066507 0.00000000 +Ta 15.84315537 12.50000002 12.50000000 -0.32284302 1.27225329 0.00000000 3 -Lattice="3.01732013 0.0 0.0 -1.50866006 2.61307588 0.0 0.0 0.0 6.37715114" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-21.4015646 dataset=Alexandria pbc="T T T" -Ni 0.00000000 0.00000000 6.31417971 14.51600000 0.00000000 0.00000000 0.00000000 0.00627677 -Sb 1.50866008 0.87102528 2.04598790 2.48800000 -0.00000000 -0.00000000 -0.00000000 -0.00251335 -W -0.00000001 1.74205060 4.39413473 9.94600000 -0.00000000 0.00000000 -0.00000000 -0.00376343 +Lattice="27.8040806 0.0 0.0 0.0 26.81126178 0.0 0.0 0.0 26.0086711" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-10.7958429 stress="0.0002877520892607947 5.416261782466274e-05 0.00012098757245827863 5.416261782466274e-05 8.686735169715941e-05 8.263789290215064e-06 0.00012098757245827863 8.263789290215064e-06 5.56671086334204e-05" free_energy=-10.79584299 dataset=MAD index=278 pbc="T T T" +Bi 15.30408053 13.93798994 13.50867099 -2.38857071 -0.11961807 -1.07532560 +O 13.37387093 14.31126169 12.54795125 1.31619035 -0.81860543 0.76544348 +Pd 12.50000007 12.50000009 12.50000011 1.07238036 0.93822350 0.30988212 8 -Lattice="7.09852834 0.0 0.0 0.0 7.09852834 0.0 3.54926417 3.54926417 2.73199133" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-69.19478152 dataset=Alexandria pbc="T T T" -Ru 0.00000000 0.00000000 0.00000000 12.92400000 -0.00000000 -0.00000000 -0.00000000 0.00000000 -Ru 7.09852834 3.54926417 1.36599567 12.92800000 -0.00000000 -0.00000000 0.00000000 0.00000000 -Nb 3.54926417 3.54926417 0.00000000 9.65900000 -0.00000000 -0.00000000 -0.00000000 0.00000000 -Nb 3.54926417 7.09852834 1.36599567 9.66700000 -0.00000000 -0.00000000 0.00000000 0.00000000 -Ti 5.54669840 1.77463208 0.68299783 8.72800000 0.00000000 -0.00027591 0.00000000 0.00000000 -Ti 1.55182994 5.32389626 0.68299783 8.73100000 0.00000000 0.00027591 -0.00000000 -0.00000000 -Ti 5.32389625 5.10109411 2.04899350 8.71000000 -0.00000000 -0.00000000 0.00027591 0.00000000 -Ti 8.87316042 9.09596257 2.04899350 8.72800000 0.00000000 -0.00000000 -0.00027591 0.00000000 -14 -Lattice="4.03567468 1e-08 1.06622091 1.69430252 8.20151336 1.75769915 -0.10175844 -0.110822 8.55583706" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-43.17953087 dataset=Alexandria pbc="T T T" -Al 2.01783734 0.00000001 0.53311045 0.74600000 0.00000000 -0.00000000 0.00000000 0.00000000 -Al 5.40295213 6.68801124 4.06171855 0.75200000 -0.00000000 -0.00034634 -0.00160290 0.00131092 -Al 0.22526663 1.40268013 7.31803857 0.75200000 -0.00000000 0.00034634 0.00160290 -0.00131092 -In 2.81410938 4.04534569 5.68987856 11.30900000 0.00000000 -0.00000000 0.00000000 0.00000000 -In 3.55640006 1.58716978 2.88028830 11.34100000 0.00000000 -0.00040499 0.00134118 0.00153291 -In 2.07181870 6.50352159 8.49946882 11.34100000 0.00000000 0.00040499 -0.00134118 -0.00153291 -Ga 2.64853746 0.43725428 6.31657237 11.62200000 0.00000000 0.00020091 0.00063042 -0.00076043 -Ga 2.97968130 7.65343709 5.06318475 11.62200000 0.00000000 -0.00020091 -0.00063042 0.00076043 -Ga 3.69552932 5.28282893 2.35368068 11.62200000 0.00000000 -0.00012549 -0.00088017 0.00047498 -Ga 1.93268944 2.80786244 9.02607644 11.62200000 0.00000000 0.00012549 0.00088017 -0.00047498 -Ga 4.69488614 6.28428658 6.74177536 11.62500000 -0.00000000 -0.00008853 -0.00241650 0.00033509 -Ga 0.93333262 1.80640479 4.63798176 11.62500000 -0.00000000 0.00008853 0.00241650 -0.00033509 -Ga 4.24523610 4.20326483 8.44371257 11.62500000 -0.00000000 0.00059403 0.00074248 -0.00224843 -Ga 1.38298266 3.88742654 2.93604455 11.62500000 -0.00000000 -0.00059403 -0.00074248 0.00224843 -10 -Lattice="4.06991073 0.0 0.0 0.0 5.58545001 0.0 0.0 0.0 5.58545001" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-69.2229718 dataset=Alexandria pbc="T T T" -Ca 0.30495385 2.79272500 0.00000000 8.04800000 -0.00100000 -0.00045234 0.00000000 0.00000000 -Ca 0.30495385 0.00000000 2.79272500 8.04800000 -0.00100000 -0.00045234 0.00000000 0.00000000 -Mo 2.63041094 0.00000000 0.00000000 10.56700000 1.49500000 -0.00083215 0.00000000 0.00000000 -Ru 2.66536134 2.79272500 2.79272500 12.57500000 -1.14000000 0.00132297 0.00000000 -0.00000000 -O 2.73247575 1.39541739 1.39541739 5.03600000 -0.05600000 -0.00041420 0.00053538 0.00053538 -O 2.73247575 1.39541739 4.19003262 5.03600000 -0.05600000 -0.00041420 0.00053538 -0.00053538 -O 0.64421534 2.79272500 2.79272500 4.97200000 -0.11900000 0.00257159 0.00000000 0.00000000 -O 0.61811794 0.00000000 0.00000000 5.03600000 0.03100000 -0.00050095 0.00000000 0.00000000 -O 2.73247575 4.19003262 4.19003262 5.03600000 -0.05600000 -0.00041420 -0.00053538 -0.00053538 -O 2.73247575 4.19003262 1.39541739 5.03600000 -0.05600000 -0.00041420 -0.00053538 0.00053538 -10 -Lattice="7.03947532 0.0 0.0 0.0 7.03947532 0.0 0.0 0.0 2.9268408" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-65.69929906 dataset=Alexandria pbc="T T T" -Ru 2.55493948 6.07467714 0.00000000 12.84500000 -0.00000000 -0.01223334 -0.01223334 -0.00000000 -Ru 6.07467714 4.48453584 0.00000000 12.85000000 0.00000000 -0.01223334 0.01223334 -0.00000000 -Ru 4.48453584 0.96479818 0.00000000 12.84500000 -0.00000000 0.01223334 0.01223334 0.00000000 -Ru 0.96479818 2.55493948 0.00000000 12.85000000 0.00000000 0.01223334 -0.01223334 0.00000000 -B 0.65532271 4.17506037 1.46342040 1.69200000 -0.00000000 -0.00680067 -0.00680067 0.00000000 -B 4.17506037 6.38415261 1.46342040 1.67800000 0.00000000 -0.00680067 0.00680067 -0.00000000 -B 6.38415261 2.86441495 1.46342040 1.69200000 -0.00000000 0.00680067 0.00680067 -0.00000000 -B 2.86441495 0.65532271 1.46342040 1.67800000 0.00000000 0.00680067 -0.00680067 0.00000000 -Bi 0.00000000 0.00000000 0.00000000 4.06500000 -0.00000000 0.00000000 0.00000000 0.00000000 -Bi 3.51973766 3.51973766 0.00000000 4.05900000 -0.00000000 0.00000000 0.00000000 0.00000000 -4 -Lattice="5.67944885 -0.02746167 0.0 -1.90529927 5.35039513 0.0 0.0 0.0 3.24254442" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-20.02457831 dataset=Alexandria pbc="T T T" -Pb 0.00000000 0.00000000 0.00000000 11.99500000 -0.01600000 -0.00000000 0.00000000 0.00000000 -Pb 1.88707479 2.66146673 0.00000000 11.99500000 -0.01600000 0.00000000 -0.00000000 0.00000000 -Re 2.83972442 -0.01373084 1.62127221 10.87700000 1.78500000 0.00000000 -0.00000000 0.00000000 -Sb -0.95264963 2.67519756 1.62127221 2.39500000 -0.01000000 0.00000000 -0.00000000 0.00000000 -6 -Lattice="4.26968856 0.0 -0.79526054 0.0 4.74016713 0.0 -0.6660272 0.0 8.28358706" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-30.38459356 dataset=Alexandria pbc="T T T" -La 1.27989076 1.18504178 6.87163885 8.66200000 -0.00400000 0.00049166 0.00000000 0.00263969 -La 2.32376633 3.55512535 0.61668847 8.66200000 -0.00400000 -0.00049166 0.00000000 -0.00263969 -Ce 2.85859831 1.18504178 3.48814497 9.36600000 0.15100000 -0.00104264 0.00000000 -0.00559786 -Ce 0.74506305 3.55512535 4.00018155 9.36600000 0.15100000 0.00104264 0.00000000 0.00559786 -Al 3.29336725 3.55512535 5.82237138 0.80800000 -0.00200000 -0.00003526 0.00000000 -0.00018930 -Al 0.31029411 1.18504178 1.66595514 0.80800000 -0.00200000 0.00003526 0.00000000 0.00018930 +Lattice="28.48976466 0.0 0.0 0.0 28.48976466 0.0 0.0 0.0 28.48976466" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-35.31453163 stress="4.809064681116585e-05 -6.331698932752272e-06 -6.3316926912431465e-06 -6.331698932752272e-06 4.809064681116585e-05 -6.331698932752272e-06 -6.3316926912431465e-06 -6.331698932752272e-06 4.809064681116585e-05" free_energy=-35.31453163 dataset=MAD index=279 pbc="T T T" +B 14.11195621 14.11195621 14.11195621 -0.30673115 -0.30673115 -0.30673115 +K 15.98976475 15.98976475 15.98976475 -0.10390213 -0.10390213 -0.10390213 +Mg 14.47585256 12.49999991 15.90244590 -0.14735027 0.41802302 -0.48806062 +Mg 12.49999991 15.90244590 14.47585256 0.41802302 -0.48806062 -0.14735027 +Mg 15.90244590 14.47585256 12.49999991 -0.48806062 -0.14735027 0.41802302 +O 13.20179626 14.03611475 15.14613210 -0.16739895 0.12374932 0.67167078 +O 14.03611475 15.14613210 13.20179626 0.12374932 0.67167078 -0.16739895 +O 15.14613210 13.20179626 14.03611475 0.67167078 -0.16739895 0.12374932 8 -Lattice="7.31279947 0.0 0.0 0.0 7.31279947 0.0 3.65639974 3.65639974 3.34999787" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-43.68984537 dataset=Alexandria pbc="T T T" -Sc 7.31279947 3.65639974 1.67499894 9.42100000 0.00000000 0.00000000 0.00000000 -0.00000000 -Sc 3.65639974 7.31279947 1.67499894 9.42100000 0.00000000 -0.00000000 0.00000000 -0.00000000 -Na 7.31279947 7.31279947 1.67499894 6.00800000 0.00000000 -0.00000000 0.00000000 -0.00000000 -Na 3.65639974 3.65639974 1.67499894 6.00800000 0.00000000 0.00000000 0.00000000 0.00000000 -S 6.02772239 2.37132265 0.00000000 3.76800000 -0.00000000 0.00528467 0.00528467 -0.00000000 -S 1.28507708 4.94147682 0.00000000 3.76800000 -0.00000000 -0.00528467 -0.00528467 -0.00000000 -S 2.37132265 1.28507708 0.00000000 3.76800000 -0.00000000 0.00528467 -0.00528467 -0.00000000 -S 4.94147682 6.02772239 0.00000000 3.76800000 -0.00000000 -0.00528467 0.00528467 0.00000000 -10 -Lattice="7.35699822 0.0 0.0 0.0 7.35699822 0.0 0.0 0.0 3.15767622" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-47.44041974 dataset=Alexandria pbc="T T T" -Ni 2.75969008 6.43818919 0.00000000 14.50900000 0.00000000 -0.00307439 -0.00307439 -0.00000000 -Ni 6.43818919 4.59730814 0.00000000 14.51600000 -0.00000000 -0.00307439 0.00307439 -0.00000000 -Ni 4.59730814 0.91880903 0.00000000 14.50900000 0.00000000 0.00307439 0.00307439 0.00000000 -Ni 0.91880903 2.75969008 0.00000000 14.51600000 -0.00000000 0.00307439 -0.00307439 0.00000000 -As 0.99594576 4.67444487 1.57883811 2.70300000 -0.00000000 0.00099721 0.00099721 0.00000000 -As 4.67444487 6.36105246 1.57883811 2.68300000 0.00000000 0.00099721 -0.00099721 0.00000000 -As 6.36105246 2.68255335 1.57883811 2.70300000 -0.00000000 -0.00099721 -0.00099721 -0.00000000 -As 2.68255335 0.99594576 1.57883811 2.68300000 0.00000000 -0.00099721 0.00099721 -0.00000000 -Te 0.00000000 0.00000000 0.00000000 3.29100000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 3.67849911 3.67849911 0.00000000 3.27700000 0.00000000 0.00000000 0.00000000 0.00000000 -4 -Lattice="8.6538487 -1.6257018 0.00116253 8.6538487 1.6257018 0.00116253 8.34807024 0.0 2.80030858" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-24.40025855 dataset=Alexandria pbc="T T T" -Re 12.82788382 0.00000000 1.40131682 11.04900000 -0.00100000 -0.00000000 0.00000000 -0.00000000 -Rh 0.00000000 0.00000000 0.00000000 13.38400000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -Pb 19.18651010 0.00000000 2.09593256 12.12400000 0.00000000 -0.00024834 -0.00000000 -0.00002713 -Pb 6.46925754 0.00000000 0.70670108 12.12400000 0.00000000 0.00024834 -0.00000000 0.00002713 -4 -Lattice="2.76090607 0.0 0.0 0.0 2.76090607 0.0 0.0 0.0 8.50512726" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-45.21512963 dataset=Alexandria pbc="T T T" -Ta 1.38045303 1.38045303 6.24988951 8.92700000 -0.00000000 0.00000000 0.00000000 -0.00655484 -Rh 0.00000000 0.00000000 4.17457587 13.43900000 0.00000000 0.00000000 0.00000000 0.00595573 -W 0.00000000 0.00000000 0.04697960 10.04700000 0.00000000 0.00000000 0.00000000 -0.00128607 -W 1.38045303 1.38045303 2.28624591 10.09700000 -0.00000000 -0.00000000 -0.00000000 0.00188517 -10 -Lattice="3.46014325 -1.99771463 0.0 0.0 3.99542927 0.0 0.0 0.0 18.34755917" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-62.85081401 dataset=Alexandria pbc="T T T" -Y 0.00000000 0.00000000 4.58688979 9.28100000 0.00100000 -0.00000000 0.00000000 0.00000000 -Y 0.00000000 0.00000000 13.76066938 9.27900000 -0.00100000 -0.00000000 0.00000000 0.00000000 -Y 1.15338107 1.99771466 16.19571156 9.01400000 -0.00200000 -0.00000000 -0.00000000 0.00664851 -Y 1.15338107 1.99771466 11.32562719 9.01000000 -0.00200000 -0.00000000 -0.00000000 -0.00664851 -Y 2.30676218 -0.00000002 7.02193198 9.01100000 0.00200000 -0.00000000 0.00000000 0.00664851 -Y 2.30676218 -0.00000002 2.15184761 9.01600000 0.00200000 -0.00000000 0.00000000 -0.00664851 -Hg 0.00000000 0.00000000 0.00000000 10.56100000 0.00100000 -0.00000000 0.00000000 0.00000000 -Hg 0.00000000 0.00000000 9.17377959 10.56000000 -0.00100000 -0.00000000 0.00000000 0.00000000 -N 1.15338107 1.99771466 13.76066938 3.66900000 0.00000000 -0.00000000 0.00000000 0.00000000 -N 2.30676218 -0.00000002 4.58688979 3.66900000 -0.00000000 0.00000000 -0.00000000 0.00000000 +Lattice="31.59558861 0.0 0.0 0.0 30.07728648 0.0 0.0 0.0 28.66166599" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-19.46570666 stress="0.0003283459471136979 -0.0 -0.0 -0.0 0.0002865077757599495 6.753043241011448e-05 -0.0 6.753043241011448e-05 0.00030918900174229784" free_energy=-19.47449913 dataset=MAD index=280 pbc="T T T" +Sn 14.69852943 15.03864324 14.33083299 0.03600794 0.00000000 0.00000000 +Sn 19.09558861 15.03864324 14.33083299 -1.90897084 0.00000000 0.00000000 +Te 16.89705918 16.30796488 16.16166598 0.44653291 -0.81822993 -1.09671305 +Te 12.50000000 16.30796488 16.16166598 0.56537972 -0.53772549 -0.67366756 +Te 14.69852943 12.49999995 16.16166598 -0.07543118 0.85374934 -0.52298852 +Te 12.50000000 13.76932160 12.50000001 0.56537972 0.53772549 0.67366756 +Te 16.89705918 13.76932160 12.50000001 0.44653291 0.81822993 1.09671305 +Te 14.69852943 17.57728653 12.50000001 -0.07543118 -0.85374934 0.52298852 +6 +Lattice="28.54217251 0.0 0.0 0.0 29.0901485 0.0 0.0 0.0 27.78028436" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-24.15574108 stress="0.00028154610056334685 3.3428767655626504e-05 4.050492883087762e-05 3.3428767655626504e-05 0.0003201020932036309 -2.338800823425422e-05 4.050492883087762e-05 -2.338800823425422e-05 0.00027627442209147984" free_energy=-24.15574108 dataset=MAD index=281 pbc="T T T" +S 12.49999992 15.56761130 15.28028428 1.47028582 -0.84886970 -1.16523625 +S 14.27108626 16.59014863 12.50000008 0.08492346 -1.30543890 0.76465039 +S 12.49999992 13.52253720 12.50000008 1.17281016 0.57908765 0.76463536 +S 16.04217259 15.56761130 15.28028428 -0.99632421 -0.70481335 -0.92793589 +S 14.27108626 12.49999987 15.28028428 0.11222798 1.21547271 -0.92795029 +Ti 14.27108626 14.54507425 13.89014218 -1.84392320 1.06456159 1.49183668 7 -Lattice="4.30525844 0.0 -0.0 2.15262922 3.72846318 -0.0 2.15262922 1.24282106 9.9482127" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-39.54224041 dataset=Alexandria pbc="T T T" -La 0.00000000 0.00000000 0.00000000 8.52400000 0.00000000 0.00000000 -0.00000000 0.00000000 -Pm 2.15263135 1.24282229 6.27940716 9.10400000 -0.00000000 0.00000000 0.00000000 -0.00316589 -Pm 6.45788553 3.72846195 3.66880554 9.10400000 -0.00000000 -0.00000000 -0.00000000 0.00316589 -Ni 4.30525846 2.48564213 1.99115666 14.53400000 -0.00000000 -0.00000000 -0.00000000 0.00030526 -Ni 4.30525842 2.48564211 7.95705604 14.53400000 -0.00000000 0.00000000 0.00000000 -0.00030526 -Ge 6.45788981 3.72846442 7.85151287 12.42900000 -0.00000000 -0.00000000 -0.00000000 0.00045970 -Ge 2.15262707 1.24281982 2.09669983 12.42900000 -0.00000000 0.00000000 0.00000000 -0.00045970 -32 -Lattice="12.04806821 3.6e-06 5.8178779 4.61934305 11.12733663 5.81787882 0.57244476 0.38217157 14.19847442" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-76.92183708 dataset=Alexandria pbc="T T T" -Ca 1.41444925 0.94430245 12.45479271 8.06000000 0.00000000 -0.00109659 -0.00073210 0.00227090 -Ca 9.46193250 6.31688678 11.17343386 8.06000000 0.00000000 -0.00109659 -0.00073210 0.00227090 -In 10.96570899 4.73800991 20.49962766 11.30400000 -0.00200000 0.00018181 0.00200277 0.00117462 -In 4.71297502 4.68548582 10.56389881 11.30400000 -0.00200000 -0.00136443 -0.00172190 -0.00077281 -In 12.00841668 2.55634739 13.40039029 11.30400000 -0.00200000 0.00191942 -0.00059996 0.00117462 -In 9.46415664 10.44024056 21.61283986 11.30400000 -0.00200000 0.00145367 -0.00172190 0.00058801 -In 14.75433952 8.31110154 23.48101421 11.30400000 -0.00200000 -0.00211345 -0.00059996 -0.00077281 -In 9.27044068 10.11059133 14.51360264 11.30400000 -0.00200000 -0.00103296 0.00200277 0.00058801 -I 1.91110075 0.42848697 1.30627614 4.30200000 0.00400000 -0.00222267 -0.00127792 0.00194913 -I 4.08223280 2.63727819 12.37538104 4.30900000 0.00500000 0.00356231 0.00060906 -0.00164449 -I 16.76869234 11.10335881 18.32101386 4.26500000 0.10500000 -0.00208884 0.00188952 -0.00192241 -I 13.22896542 5.89169877 19.47838111 4.26500000 0.10600000 -0.00049114 -0.00205031 -0.00070196 -I 6.08072952 3.68203865 8.41480322 4.26500000 0.10600000 0.00101422 0.00157590 0.00119399 -I 6.70345380 0.87029064 17.06109019 4.26500000 0.10500000 -0.00209875 0.00186566 -0.00193488 -I 10.54525164 4.19311440 9.09845229 4.30900000 0.00500000 0.00285702 -0.00108988 -0.00253277 -I 14.61373365 6.24287493 15.71347735 4.26500000 0.10500000 0.00282037 0.00186566 0.00044050 -I 9.43708730 3.54809438 12.84561596 4.30200000 0.00400000 -0.00154412 0.00035663 0.00280374 -I 11.91640144 2.75910994 16.19768937 4.30900000 0.00500000 0.00008882 0.00305656 -0.00253277 -I 1.89362426 4.20430378 6.56126588 4.26500000 0.10600000 -0.00208193 0.00033250 -0.00070196 -I 6.40855478 6.18324125 12.23268104 4.30200000 0.00400000 -0.00014437 -0.00127792 0.00295272 -I 3.32134106 5.73077287 16.99483660 4.26500000 0.10500000 0.00280444 0.00188952 0.00044050 -I 10.32334923 1.60076871 5.74637861 4.30200000 0.00400000 -0.00026266 -0.00156285 0.00280374 -I 10.29674138 9.43679324 19.20531675 4.26500000 0.10600000 -0.00156575 0.00157590 -0.00005185 -I 7.86524086 8.00986125 9.03475464 4.30900000 0.00500000 -0.00092722 0.00060906 -0.00381244 -I 12.04838147 8.13169191 11.09402220 4.30900000 0.00500000 0.00192834 0.00305656 -0.00164449 -I 8.63661076 5.85749255 19.60237272 4.26500000 0.10500000 0.00094424 -0.00265367 -0.00192241 -I 9.74840290 7.35552187 14.22339181 4.30200000 0.00400000 -0.00203245 -0.00156285 0.00194913 -I 14.35198705 9.95906083 21.33191883 4.26500000 0.10600000 0.00184433 0.00033250 0.00119399 -I 4.04355602 0.13694270 6.28820088 4.26500000 0.10600000 0.00085514 -0.00205031 -0.00005185 -I 4.16722274 8.92067484 5.13345827 4.30200000 0.00400000 -0.00123561 0.00035663 0.00295272 -I 6.98520124 9.94786666 16.13399199 4.30900000 0.00500000 0.00020701 -0.00108988 -0.00381244 -I 11.42142939 11.23007531 15.77973176 4.26500000 0.10500000 0.00091840 -0.00265367 -0.00193488 -5 -Lattice="4.68273019 0.0 0.0 0.0 5.35703573 0.0 0.0 0.0 4.68273019" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-22.38916992 dataset=Alexandria pbc="T T T" -Pb 0.00000000 2.67851786 0.00000000 12.02200000 -0.05700000 0.00000000 0.00000000 0.00000000 -Si 0.00000000 0.00000000 0.00000000 1.77900000 0.00700000 0.00000000 0.00000000 0.00000000 -Al 0.00000000 0.00000000 2.34136510 0.82900000 -0.03300000 0.00000000 0.00000000 0.00000000 -Al 2.34136510 0.00000000 0.00000000 0.72200000 -0.02600000 0.00000000 0.00000000 0.00000000 -W 2.34136510 2.67851786 2.34136510 9.65000000 2.46300000 0.00000000 0.00000000 0.00000000 -5 -Lattice="3.68252728 0.0 0.0 0.0 3.68252728 0.0 0.0 0.0 3.68252728" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-26.19754562 dataset=Alexandria pbc="T T T" -P 0.00000000 0.00000000 0.00000000 2.31500000 -0.00000000 0.00000000 0.00000000 0.00000000 -C 0.00000000 1.84126364 0.00000000 2.23900000 0.00000000 0.00000000 0.00000000 0.00000000 -C 0.00000000 0.00000000 1.84126364 2.31500000 -0.00000000 0.00000000 0.00000000 0.00000000 -C 1.84126364 0.00000000 0.00000000 2.39000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 1.84126364 1.84126364 1.84126364 11.48100000 -0.00000000 0.00000000 0.00000000 0.00000000 -8 -Lattice="3.44496421 0.0 0.0 0.0 5.76280682 0.03739945 0.0 -1.6548061 5.52023196" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-42.78096054 dataset=Alexandria pbc="T T T" -Yb 0.00000000 2.05400036 2.77881570 7.71300000 0.00000000 0.00000000 -0.00000000 -0.00000000 -Yb 0.00000000 0.00000000 0.00000000 7.71200000 -0.00000000 0.00000000 -0.00000000 -0.00000000 -Au 1.72248211 -0.82740305 2.76011598 9.56600000 0.00800000 0.00000000 -0.00000000 -0.00000000 -Au 1.72248211 2.88140341 0.01869973 9.58900000 -0.00800000 0.00000000 -0.00000000 -0.00000000 -O 0.57047887 0.19959713 4.14952383 4.95000000 -0.00100000 0.01075842 0.00000000 -0.00000000 -O 1.72248193 1.02700018 1.38940785 4.93200000 -0.01200000 0.00000147 -0.00000000 0.00000000 -O 1.72248228 3.08100054 4.16822356 4.94100000 0.01200000 -0.00000147 -0.00000000 0.00000000 -O 2.87448534 3.90840359 1.40810758 4.94900000 0.00100000 -0.01075842 -0.00000000 -0.00000000 -11 -Lattice="4.52842609 0.0 0.0 0.0 8.85895357 -1.22947552 0.0 -1.24111994 9.22447317" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-18.13367358 dataset=Alexandria pbc="T T T" -Tl 2.26421304 5.46796555 5.38990727 11.14400000 -0.00000000 -0.00000000 -0.00248968 0.00087600 -Tl 2.26421304 6.09949503 0.73191957 11.14400000 0.00000000 -0.00000000 -0.00350052 0.00058651 -Tl 2.26421304 2.14986808 2.60509038 11.14400000 -0.00000000 -0.00000000 0.00248968 -0.00087600 -Tl 2.26421304 1.51833860 7.26307808 11.14400000 0.00000000 -0.00000000 0.00350052 -0.00058651 -Hg 0.00000000 3.09412086 0.39114850 10.44000000 -0.00000000 -0.00000000 0.00023695 -0.00024330 -Hg 0.00000000 5.06096899 2.96368765 10.44000000 0.00000000 0.00000000 0.00202174 0.00279099 -Hg 0.00000000 -0.62055997 4.61223658 10.46800000 0.00000000 -0.00000000 0.00000000 0.00000000 -Hg 0.00000000 2.55686464 5.03131000 10.44000000 0.00000000 -0.00000000 -0.00202174 -0.00279099 -Hg 0.00000000 4.52371277 7.60384915 10.44000000 -0.00000000 -0.00000000 -0.00023695 0.00024330 -Te 0.00000000 7.86644489 6.07661553 3.34100000 0.00000000 0.00000000 0.00078848 -0.00317291 -Te 0.00000000 -0.24861126 1.91838212 3.34100000 0.00000000 -0.00000000 -0.00078848 0.00317291 -3 -Lattice="3.12808608 0.0 0.0 -1.56404304 2.70900201 0.0 0.0 0.0 6.50544712" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-17.83587732 dataset=Alexandria pbc="T T T" -Os 0.00000000 0.00000000 0.28016794 12.57800000 0.00000000 -0.00000000 0.00000000 -0.01280391 -Si -0.00000002 1.80600135 1.83102724 1.61000000 -0.00000000 -0.00000000 0.00000000 0.01178486 -Tl 1.56404306 0.90300066 4.39425193 11.31800000 0.00000000 0.00000000 -0.00000000 0.00101905 -20 -Lattice="7.36402198 0.0941992 0.0977575 2.47985556 8.31681234 0.51702534 2.47985556 0.20843833 8.33026027" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-97.01761989 dataset=Alexandria pbc="T T T" -Pm 4.32086105 7.05208665 1.78284789 8.77100000 0.00000000 0.00000000 -0.00312976 0.00301584 -Pm 8.00287205 1.56736322 7.16219522 8.77100000 0.00000000 -0.00000000 0.00312976 -0.00301584 -Al 4.32086105 1.66616124 6.97272942 0.73700000 0.00000000 0.00000000 -0.00090862 0.00087555 -Al 8.00287205 6.95328863 1.97231369 0.73700000 0.00000000 -0.00000000 0.00090862 -0.00087555 -In 5.68427003 6.32793887 5.60413146 11.36200000 -0.00000000 -0.00066297 0.00436675 -0.00021502 -In 2.95745208 3.20659047 2.36487647 11.36200000 -0.00000000 0.00066297 0.00037671 -0.00435578 -In 6.63946307 2.29151100 3.34091165 11.36200000 -0.00000000 0.00066297 -0.00436675 0.00021502 -In 9.36628102 5.41285940 6.58016664 11.36200000 -0.00000000 -0.00066297 -0.00037671 0.00435578 -S 5.51860364 8.07828911 7.46257981 3.76200000 -0.00000000 0.00151420 0.00201821 0.00082844 -S 3.12311847 1.41428913 0.54685224 3.76200000 -0.00000000 -0.00151420 -0.00075307 -0.00204752 -S 6.80512946 0.54116076 1.48246330 3.76200000 -0.00000000 -0.00151420 -0.00201821 -0.00082844 -S 9.20061463 7.20516074 8.39819087 3.76200000 -0.00000000 0.00151420 0.00075307 0.00204752 -S 6.49829460 7.45798340 3.54851961 3.77500000 -0.00000000 0.00403384 -0.00271195 -0.00286518 -S 2.14342751 5.30267101 1.31179192 3.77500000 -0.00000000 -0.00403384 0.00276270 0.00281627 -S 5.82543850 1.16146647 5.39652350 3.77500000 -0.00000000 -0.00403384 0.00271195 0.00286518 -S 10.18030559 3.31677886 7.63325119 3.77500000 -0.00000000 0.00403384 -0.00276270 -0.00281627 -S 3.36819790 6.34547664 4.73085626 3.71200000 -0.00000000 0.00184707 0.00223790 -0.00017044 -S 5.27352421 4.07991570 2.37971545 3.71200000 -0.00000000 -0.00184707 0.00025326 -0.00223004 -S 8.95553520 2.27397323 4.21418685 3.71200000 -0.00000000 -0.00184707 -0.00223790 0.00017044 -S 7.05020889 4.53953417 6.56532766 3.71200000 -0.00000000 0.00184707 -0.00025326 0.00223004 -4 -Lattice="3.89226841 0.00763111 0.0 -0.00751794 3.89226863 0.0 0.0 0.0 6.21215719" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-15.59740592 dataset=Alexandria pbc="T T T" -Li 0.00000000 0.00000000 0.25861602 2.25000000 0.00000000 0.00000000 -0.00000000 -0.00112564 -Li 0.00000000 0.00000000 2.84746258 2.25000000 0.00000000 -0.00000000 0.00000000 0.00112564 -Sb 1.94237523 1.94994987 1.55303930 2.46500000 -0.00000000 -0.00000000 -0.00000000 0.00000000 -Y 1.94237523 1.94994987 4.65911789 8.97800000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -24 -Lattice="4.16967664 0.0 0.0 0.0 7.32079434 0.0 0.0 0.0 19.95047843" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-143.20068509 dataset=Alexandria pbc="T T T" -Er 3.12725748 6.84346069 12.79081572 8.28800000 0.00000000 0.00000000 0.00398459 -0.00167282 -Er 1.04241916 0.47733365 7.15966271 8.28800000 0.00000000 -0.00000000 -0.00398459 0.00167282 -Er 1.04241916 4.13773082 2.81557651 8.28800000 0.00000000 0.00000000 -0.00398459 -0.00167282 -Er 3.12725748 3.18306352 17.13490192 8.28800000 0.00000000 0.00000000 0.00398459 0.00167282 -Er 3.12725748 6.19462505 9.42550797 8.44400000 -0.00000000 0.00000000 0.00031264 0.00291985 -Er 1.04241916 1.12616929 10.52497046 8.44400000 -0.00000000 -0.00000000 -0.00031264 -0.00291985 -Er 1.04241916 4.78656646 19.40074719 8.44400000 -0.00000000 0.00000000 -0.00031264 0.00291985 -Er 3.12725748 2.53422788 0.54973124 8.44400000 -0.00000000 0.00000000 0.00031264 -0.00291985 -Er 3.12725748 7.24840105 18.46278143 8.36700000 0.00000000 0.00000000 -0.00079894 0.00027581 -Er 1.04241916 0.07239329 1.48769700 8.36700000 0.00000000 0.00000000 0.00079894 -0.00027581 -Er 1.04241916 3.73279046 8.48754221 8.36700000 0.00000000 0.00000000 0.00079894 0.00027581 -Er 3.12725748 3.58800388 11.46293622 8.36700000 0.00000000 0.00000000 -0.00079894 -0.00027581 -Er 3.12725748 6.57667498 4.25111897 8.08500000 0.00000000 -0.00000000 -0.00070878 -0.00317939 -Er 1.04241916 0.74411936 15.69935946 8.08500000 0.00000000 -0.00000000 0.00070878 0.00317939 -Er 1.04241916 4.40451653 14.22635818 8.08500000 0.00000000 -0.00000000 0.00070878 -0.00317939 -Er 3.12725748 2.91627781 5.72412025 8.08500000 0.00000000 -0.00000000 -0.00070878 0.00317939 -Tc 3.12725748 1.81379847 8.58933973 11.49300000 -0.00000000 0.00000000 0.00392925 -0.00122459 -Tc 1.04241916 5.50699587 11.36113870 11.49300000 -0.00000000 -0.00000000 -0.00392925 0.00122459 -Tc 1.04241916 1.84659870 18.56457894 11.49300000 -0.00000000 -0.00000000 -0.00392925 -0.00122459 -Tc 3.12725748 5.47419564 1.38589949 11.49300000 -0.00000000 0.00000000 0.00392925 0.00122459 -Se 3.12725748 5.91860548 15.69547850 3.88100000 -0.00000000 0.00000000 0.00152247 -0.00022274 -Se 1.04241916 1.40218886 4.25499993 3.88100000 -0.00000000 0.00000000 -0.00152247 0.00022274 -Se 1.04241916 5.06258603 5.72023928 3.88100000 -0.00000000 0.00000000 -0.00152247 -0.00022274 -Se 3.12725748 2.25820831 14.23023915 3.88100000 -0.00000000 0.00000000 0.00152247 0.00022274 +Lattice="31.08238964 0.0 0.0 0.0 28.92567971 0.0 0.0 0.0 29.47726345" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-17.43568083 stress="0.000266578924230424 -0.0 -4.172678538188791e-05 -0.0 8.528735735250594e-05 -0.0 -4.172678538188791e-05 -0.0 0.0002106504087117934" free_energy=-17.44684037 dataset=MAD index=282 pbc="T T T" +Cu 17.76898593 14.46283986 16.97726334 -1.20659135 0.00000000 -1.95437025 +S 15.45029344 16.42567979 12.50000011 -0.24941747 -0.51829772 0.35804542 +S 15.45029344 12.49999992 12.50000011 -0.24941747 0.51829772 0.35804542 +S 15.35077136 14.46283986 16.58602577 1.78238530 0.00000000 0.09744552 +S 18.58238969 14.46283986 14.76219349 -0.55612711 0.00000000 1.62788486 +S 12.49999995 14.46283986 13.69784703 0.67137107 0.00000000 -0.23700114 +Tl 16.05714011 14.46283986 14.08071011 -0.19220298 0.00000000 -0.25004984 +7 +Lattice="31.08238964 0.0 0.0 0.0 28.92567971 0.0 0.0 0.0 29.47726345" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-17.43568083 stress="0.000266578924230424 -0.0 -4.172677914037878e-05 -0.0 8.528735735250594e-05 -0.0 -4.172677914037878e-05 -0.0 0.00021065040247028428" free_energy=-17.44684037 dataset=MAD index=283 pbc="T T T" +Cu 17.76898593 14.46283986 16.97726334 -1.20659135 0.00000000 -1.95437026 +S 15.45029344 16.42567979 12.50000011 -0.24941747 -0.51829772 0.35804542 +S 15.45029344 12.49999992 12.50000011 -0.24941747 0.51829772 0.35804542 +S 15.35077136 14.46283986 16.58602577 1.78238530 0.00000000 0.09744552 +S 18.58238969 14.46283986 14.76219349 -0.55612711 0.00000000 1.62788486 +S 12.49999995 14.46283986 13.69784703 0.67137107 0.00000000 -0.23700114 +Tl 16.05714011 14.46283986 14.08071011 -0.19220298 0.00000000 -0.25004984 +2 +Lattice="26.43877622 0.0 0.0 0.0 27.73962042 0.0 0.0 0.0 25.0" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-3.89843386 stress="3.117127621988579e-05 -5.6145613930556246e-05 -0.0 -5.6145613930556246e-05 0.00010861398034450711 -0.0 -0.0 -0.0 1.7065783912355041e-06" free_energy=-3.89843386 dataset=MAD index=284 pbc="T T T" +Pb 12.50000011 15.23962041 12.50000000 0.37573109 -0.71564119 -0.00000000 +Pb 13.93877611 12.50000001 12.50000000 -0.37573109 0.71564119 0.00000000 +2 +Lattice="26.43877622 0.0 0.0 0.0 27.73962042 0.0 0.0 0.0 25.0" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-3.89843386 stress="3.117127621988579e-05 -5.6145613930556246e-05 -0.0 -5.6145613930556246e-05 0.00010861398034450711 -0.0 -0.0 -0.0 1.7065783912355041e-06" free_energy=-3.89843386 dataset=MAD index=285 pbc="T T T" +Pb 12.50000011 15.23962041 12.50000000 0.37573109 -0.71564119 0.00000000 +Pb 13.93877611 12.50000001 12.50000000 -0.37573109 0.71564119 -0.00000000 +2 +Lattice="27.1378693 0.0 0.0 0.0 26.33222157 0.0 0.0 0.0 25.45413814" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-6.67723054 stress="0.0002133027380148375 0.00013230747924292767 4.517110601942445e-05 0.00013230747924292767 8.344938271115235e-05 2.8155185523476092e-05 4.517110601942445e-05 2.8155185523476092e-05 1.0574733010109844e-05" free_energy=-6.67723054 dataset=MAD index=286 pbc="T T T" +Ir 14.63786927 13.83222146 12.95413805 -1.80663966 -1.12561283 -0.38450343 +Sn 12.50000003 12.50000011 12.50000009 1.80663966 1.12561283 0.38450343 8 -Lattice="4.31387959 0.0 0.0 0.0 7.52594072 0.14987838 0.0 -2.6121373 7.07436602" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-41.37072898 dataset=Alexandria pbc="T T T" -Er 2.15693979 1.36785969 1.73687174 8.03900000 0.00000000 0.00000000 -0.00171019 0.00153863 -Er 2.15693979 3.54594373 5.48737266 8.03900000 0.00000000 0.00000000 0.00171019 -0.00153863 -Er 0.00000000 0.02304566 5.48154010 8.01400000 0.00000000 -0.00000000 0.00231075 0.00513460 -Er 0.00000000 4.89075776 1.74270430 8.01400000 0.00000000 0.00000000 -0.00231075 -0.00513460 -Ge 2.15693979 3.76297036 0.07493919 12.42000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 -Bi 2.15693979 -1.30606865 3.53718301 4.10000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 -Bi 0.00000000 2.45690171 3.61212220 4.29300000 -0.00000000 0.00000000 -0.00000000 -0.00000000 -Te 0.00000000 0.00000000 0.00000000 3.52200000 -0.00000000 0.00000000 -0.00000000 -0.00000000 +Lattice="28.94930888 0.0 0.0 0.0 27.96167645 0.0 0.0 0.0 29.13579313" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-21.35907613 stress="0.0003131156599635735 7.498749416279088e-05 -0.0 7.498749416279088e-05 0.00013421125811499546 -0.0 -0.0 -0.0 4.353090607774271e-06" free_energy=-21.35909248 dataset=MAD index=287 pbc="T T T" +Cs 12.50000008 12.49999986 12.49999996 0.64343941 0.88776484 0.27021549 +Cs 16.44930880 12.49999986 12.49999996 -0.56643982 0.24523265 -0.08949999 +Cs 12.50000008 12.49999986 16.63579317 0.64343941 0.88776484 -0.27021549 +Cs 16.44930880 12.49999986 16.63579317 -0.56643982 0.24523265 0.08949999 +Cs 16.44930880 15.46167659 14.56789656 -1.27181681 0.38961215 0.00000000 +O 14.47465444 13.24173282 14.56789656 0.32646466 -1.12905486 0.00000000 +O 14.47465444 14.71994363 12.49999996 0.39567649 -0.76327613 -0.17706320 +O 14.47465444 14.71994363 16.63579317 0.39567649 -0.76327613 0.17706320 +2 +Lattice="25.75470615 0.0 0.0 0.0 26.49050345 0.0 0.0 0.0 26.05319585" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-11.94509793 stress="9.127387586456037e-05 -0.00017730593263691195 -0.000125282161401016 -0.00017730593263691195 0.0003519391012699017 0.00024743638426208647 -0.000125282161401016 0.00024743638426208647 0.0001764491981282567" free_energy=-11.94509793 dataset=MAD index=288 pbc="T T T" +O 12.50000001 13.99050350 13.55319580 2.11481037 -4.17611528 -2.95110492 +Zr 13.25470614 12.49999995 12.50000005 -2.11481037 4.17611528 2.95110492 7 -Lattice="6.56559514 0.0 0.0 3.28279757 5.68597218 0.0 3.28279757 1.89532406 5.36078598" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-39.83390098 dataset=Alexandria pbc="T T T" -Ba 9.84839271 5.68597218 4.02058949 7.72400000 0.00000000 0.00000000 0.00000000 -0.00000000 -Sr 6.56559514 3.79064812 2.68039299 8.11600000 0.00000000 0.00000000 0.00000000 -0.00000000 -As 3.28279757 1.89532406 1.34019650 2.91000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 -O 6.56559846 3.79064624 4.97664589 5.02400000 0.00000000 -0.00000000 -0.00000000 -0.00307833 -O 4.69071473 2.70818162 1.91497359 5.02400000 0.00000000 0.00251344 0.00145114 0.00102611 -O 6.56559846 5.95557549 1.91497359 5.02400000 0.00000000 -0.00000000 -0.00290228 0.00102611 -O 8.44048218 2.70818162 1.91497359 5.02400000 0.00000000 -0.00251344 0.00145114 0.00102611 -8 -Lattice="5.95513108 0.48234297 0.97799982 4.29065188 5.67111442 -0.93416933 0.75385658 -1.45411815 5.53614218" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-44.07532272 dataset=Alexandria pbc="T T T" -Zr 5.45149712 4.85430749 1.80988384 10.07400000 0.00000000 -0.00036372 0.00091789 0.00094903 -Zr 8.42877001 5.09358923 2.29826258 10.07900000 -0.00000000 -0.00000921 -0.00015901 0.00022475 -Zr 8.14683338 1.63948160 5.78850425 10.07600000 0.00000000 0.00078409 0.00156317 -0.00010594 -Zr 5.17322522 1.42198965 5.27749084 10.07700000 -0.00000000 -0.00022377 0.00046983 0.00053058 -Zn 2.96693565 0.39206543 0.63855097 10.74700000 -0.00000000 -0.00480048 0.00081010 0.00038868 -Zn 3.94918326 2.37308144 2.68325849 10.74700000 -0.00000000 0.00249764 0.00022415 0.00202494 -Ga 5.86987046 0.63405051 1.11936283 11.65500000 -0.00000000 -0.00142093 -0.00392863 -0.00161671 -Ga 6.98980689 2.62996822 3.19357490 11.65400000 -0.00000000 0.00353638 0.00010250 -0.00239533 -10 -Lattice="-1.40435662 2.00816423 7.59820784 1.40435662 -2.00816423 7.59820784 1.40435662 2.00816423 -7.59820784" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-91.88837268 dataset=Alexandria pbc="T T T" -V 0.00000000 0.00000000 1.66990053 11.69300000 -0.00000000 0.00000000 0.00000000 0.00526352 -V 0.00000000 0.00000000 10.51816857 11.68100000 0.00000000 -0.00000000 0.00000000 0.00507599 -V 0.00000000 0.00000000 4.67824711 11.68100000 0.00000000 0.00000000 -0.00000000 -0.00507599 -V 0.00000000 0.00000000 13.52651515 11.69300000 -0.00000000 -0.00000000 -0.00000000 -0.00526352 -Si 0.00000000 0.00000000 7.59820784 1.44100000 -0.00000000 0.00000000 0.00000000 0.00000000 -N 1.40435662 0.00000000 6.33440036 3.82100000 0.00000000 -0.00000000 -0.00000000 -0.00311230 -N 1.40435662 0.00000000 3.15469763 3.77300000 -0.00000000 -0.00000000 0.00000000 0.00057405 -N 0.00000000 2.00816423 4.44351021 3.77300000 -0.00000000 0.00000000 0.00000000 -0.00057405 -N 1.40435662 0.00000000 0.00000000 3.73900000 0.00000000 0.00000000 0.00000000 0.00000000 -N 0.00000000 2.00816423 1.26380748 3.82100000 0.00000000 0.00000000 0.00000000 0.00311230 +Lattice="27.44340857 0.0 0.0 0.0 28.53962778 0.0 0.0 0.0 28.2888327" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-37.01147237 stress="6.42302094937672e-05 5.229055206046358e-06 -1.599083376164067e-05 5.229055206046358e-06 7.183773530694127e-05 -9.894383549352064e-06 -1.599083376164067e-05 -9.894383549352064e-06 1.91665198463992e-05" free_energy=-37.01147237 dataset=MAD index=289 pbc="T T T" +C 13.19910549 14.36053994 14.36615695 -0.88990579 -0.78612003 -0.54390685 +Li 13.10481296 12.49999994 15.78883262 -0.05921859 1.02760966 -0.85712466 +Li 14.72212685 16.03962784 15.16954848 -0.48772516 -0.55166781 -0.29036725 +Li 14.94340854 15.09924911 12.50000008 -0.57000538 0.21680722 0.26617989 +O 12.50000003 13.34475351 14.01225432 0.19504170 -0.51696708 0.59669577 +O 13.36875104 15.39110447 13.60097458 1.18059836 0.66587995 -0.46128277 +O 13.77846988 14.35748848 15.54128581 0.63121486 -0.05554191 1.28980588 4 -Lattice="1.91758391 0.0 11.10819852 -0.95879195 1.66067638 11.10819852 -0.95879195 -1.66067638 11.10819852" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-21.49344415 dataset=Alexandria pbc="T T T" -Y 0.00000001 0.00000000 16.66229778 9.25400000 0.00000000 0.00000000 0.00000000 -0.00000000 -Sc 0.00000001 0.00000000 30.51188373 9.35400000 0.00000000 -0.00000000 0.00000000 0.00811798 -Sc 0.00000000 0.00000000 2.81271183 9.35400000 0.00000000 0.00000000 0.00000000 -0.00811798 -Ga 0.00000000 0.00000000 0.00000000 11.51800000 -0.00000000 0.00000000 -0.00000000 -0.00000000 +Lattice="26.90492209 0.0 0.0 0.0 27.50183696 0.0 0.0 0.0 26.96557475" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-28.10684981 stress="4.664666743338364e-05 1.521486438107436e-06 -6.102953864797776e-06 1.521486438107436e-06 4.455021941610896e-05 -3.193848876314848e-06 -6.102953864797776e-06 -3.193848876314848e-06 3.505834454877599e-05" free_energy=-28.10684981 dataset=MAD index=290 pbc="T T T" +O 14.40492219 14.40492206 14.46557471 -0.54498536 -0.28510619 0.09793623 +O 13.80800717 12.49999990 12.50000004 -0.46478156 0.07368696 0.36518366 +O 12.49999990 15.00183706 12.50000004 -0.20558569 -0.42418903 0.36516987 +Tc 13.15400367 13.75091848 13.48278737 1.21535262 0.63560826 -0.82828976 4 -Lattice="4.34186096 0.0 0.0 2.17093048 3.7601619 0.0 2.17093048 1.2533873 3.54511463" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-27.7460126 dataset=Alexandria pbc="T T T" -Mo 6.51279144 3.76016190 2.65883597 10.55200000 -1.09500000 -0.00000000 -0.00000000 0.00000000 -Mn 0.00000000 0.00000000 0.00000000 11.64100000 3.01600000 0.00000000 0.00000000 -0.00000000 -Zn 4.34186096 2.50677460 1.77255732 10.93500000 -0.02100000 0.00000000 -0.00000000 0.00000000 -Pt 2.17093048 1.25338730 0.88627866 8.78700000 0.11500000 -0.00000000 -0.00000000 0.00000000 +Lattice="26.90492209 0.0 0.0 0.0 27.50183696 0.0 0.0 0.0 26.96557475" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-28.10684981 stress="4.664666743338364e-05 1.521486438107436e-06 -6.102960106306902e-06 1.521486438107436e-06 4.455021941610896e-05 -3.193848876314848e-06 -6.102960106306902e-06 -3.193848876314848e-06 3.505834454877599e-05" free_energy=-28.10684981 dataset=MAD index=291 pbc="T T T" +O 14.40492219 14.40492206 14.46557471 -0.54498536 -0.28510619 0.09793623 +O 13.80800717 12.49999990 12.50000004 -0.46478156 0.07368696 0.36518366 +O 12.49999990 15.00183706 12.50000004 -0.20558569 -0.42418903 0.36516987 +Tc 13.15400367 13.75091848 13.48278737 1.21535262 0.63560826 -0.82828976 5 -Lattice="3.70245443 0.0 0.0 0.0 3.70245443 0.0 1.85122722 1.85122722 6.96358956" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-20.32998082 dataset=Alexandria pbc="T T T" -Au 1.85122722 1.85122722 1.34589390 9.61000000 0.00000000 0.00000000 0.00000000 0.01570711 -Au 3.70245443 3.70245443 5.61769566 9.61000000 0.00000000 -0.00000000 -0.00000000 -0.01570711 -Ag 0.00000000 0.00000000 0.00000000 9.42200000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -Pt 3.70245443 1.85122722 3.48179478 8.71200000 -0.00000000 0.00000000 0.00000000 -0.00000000 -Pt 1.85122722 3.70245443 3.48179478 8.71200000 -0.00000000 -0.00000000 -0.00000000 0.00000000 -8 -Lattice="5.87781544 0.26952786 0.38412465 -2.65927107 5.24877481 -0.38412465 -2.65927107 -2.14674056 4.80506958" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-36.43368353 dataset=Alexandria pbc="T T T" -Tb 0.20529518 -0.11973820 3.76162839 8.10300000 -0.02900000 -0.00006368 0.00003714 0.00005294 -Tb 0.20529518 3.57801948 1.16703127 8.10300000 -0.02900000 -0.00006368 0.00003714 0.00005294 -V 1.13714024 3.03452181 4.32472781 11.29800000 1.33300000 -0.00109955 0.00064131 0.00091398 -Ga -1.39827299 2.36738555 3.37394119 11.74800000 -0.03100000 0.00245336 0.00111791 0.00159321 -Ga -2.74900498 3.15519859 1.19618322 11.74800000 -0.03100000 0.00023485 0.00241185 -0.00198365 -Ga -2.74900498 0.05151008 3.37394119 11.74800000 -0.03100000 0.00023485 -0.00268581 0.00159321 -Ga 1.77807847 1.10885099 1.58030787 11.74800000 -0.03100000 -0.00198366 -0.00139186 -0.00198365 -Ga -1.25131032 0.72982546 1.04012977 11.67800000 -0.03200000 0.00028751 -0.00016769 -0.00023899 -8 -Lattice="7.33972012 -1.60114883 -2.06040698 -3.70275654 6.76208224 -2.48732385 0.3070774 0.49071598 7.45903604" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-26.30957459 dataset=Alexandria pbc="T T T" -Ta -1.85137827 3.38104112 -1.24366193 8.53800000 0.36900000 0.00000000 -0.00000000 0.00000000 -Au 0.00000000 0.00000000 0.00000000 9.54200000 0.05200000 -0.00000000 -0.00000000 0.00000000 -I 6.04462997 -0.34765241 3.16358893 4.28000000 -0.00400000 0.00134758 0.00270152 0.00470325 -I -0.28507973 2.66581709 0.97791422 4.28000000 -0.00400000 -0.00235306 -0.00264548 -0.00432426 -I 4.22912071 2.98583230 1.93339099 4.28000000 -0.00400000 0.00235306 0.00264548 0.00432426 -I -2.10058899 5.99930180 -0.25228372 4.28000000 -0.00400000 -0.00134758 -0.00270152 -0.00470325 -I 0.39651499 4.10802123 -2.59573224 4.30600000 -0.01400000 -0.00206684 0.00150953 -0.00004684 -I 3.54752599 1.54362816 5.50703745 4.30600000 -0.01400000 0.00206684 -0.00150953 0.00004684 -4 -Lattice="4.27518502 0.00259781 -0.00135364 2.13447398 3.70421848 -0.00135364 2.13936209 1.23722998 6.86697167" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-27.20087091 dataset=Alexandria pbc="T T T" -Pt 6.41176582 3.70803470 5.14819829 8.85700000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -Sb 2.13725527 1.23601157 1.71606610 2.56000000 0.00000000 0.00000000 0.00000000 -0.00000000 -Y 2.13934665 1.23722105 6.70089059 9.03000000 -0.00000000 -0.00347894 -0.00201193 -0.00255794 -Y 4.27452598 2.47203206 3.59821328 9.03000000 -0.00000000 0.00347894 0.00201193 0.00255794 -4 -Lattice="3.74052348 -0.01515397 0.0703644 0.02373675 4.52413179 -0.01459475 1.78366752 2.14441342 4.77204745" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-22.14751826 dataset=Alexandria pbc="T T T" -Mn 5.12744332 3.25582798 4.75511610 11.65900000 2.91400000 0.00063578 0.00073151 0.00180398 -Sn 3.31315904 3.09212734 2.12397709 12.09300000 -0.03600000 0.00376225 0.00094258 -0.00172727 -P 1.44754635 0.69982459 1.21434584 2.44200000 -0.07000000 -0.00193593 -0.00119398 0.00571361 -Se 1.42825785 5.53279065 3.63344433 3.81800000 -0.02000000 -0.00246209 -0.00048012 -0.00579032 -10 -Lattice="8.10644534 0.0 0.0 0.0 8.10644534 0.0 4.05322267 4.05322267 5.73281832" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-30.10047762 dataset=Alexandria pbc="T T T" -I 4.05322263 4.05322263 3.00084163 4.31200000 0.02000000 0.00000000 0.00000000 -0.00146863 -I 8.10644538 8.10644538 2.73197669 4.31200000 0.02000000 -0.00000000 -0.00000000 0.00146863 -I 1.93149647 1.93149647 0.00000000 4.31200000 0.02100000 -0.00234315 -0.00234315 0.00000000 -I 6.17494887 6.17494887 0.00000000 4.31200000 0.02100000 0.00234315 0.00234315 -0.00000000 -I 6.17494887 1.93149647 0.00000000 4.31100000 0.02300000 0.00234315 -0.00234315 0.00000000 -I 1.93149647 6.17494887 0.00000000 4.31100000 0.02300000 -0.00234315 0.00234315 -0.00000000 -Ru 0.00000000 0.00000000 0.00000000 12.46300000 0.73900000 0.00000000 -0.00000000 0.00000000 -Rb 8.10644534 4.05322267 2.86640916 7.29600000 0.00100000 0.00000000 -0.00000000 0.00000000 -Rb 4.05322267 8.10644534 2.86640916 7.29600000 0.00100000 0.00000000 0.00000000 0.00000000 -Li 4.05322267 4.05322267 0.00000000 2.12400000 -0.00100000 0.00000000 -0.00000000 0.00000000 -3 -Lattice="4.38553922 0.0 0.0 -2.19276961 3.79798837 0.0 0.0 0.0 3.14587357" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-22.00465313 dataset=Alexandria pbc="T T T" -Ir 0.00000000 0.00000000 3.00402343 8.14700000 -0.00000000 -0.00000000 0.00000000 -0.00692760 -Re -0.00000002 2.53199226 1.32491731 11.22000000 0.00000000 0.00000000 -0.00000000 -0.00496713 -Te 2.19276963 1.26599611 1.96280641 3.45700000 0.00000000 -0.00000000 0.00000000 0.01189473 +Lattice="27.40297406 0.0 0.0 0.0 27.31220463 0.0 0.0 0.0 27.67129293" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-26.36873893 stress="-0.00011313006796310382 -7.087137493199901e-05 -6.954676441624931e-05 -7.087137493199901e-05 -1.2315808222284104e-05 -1.3087695655882087e-05 -6.954676441624931e-05 -1.3087695655882087e-05 -7.677355817274451e-06" free_energy=-26.36873897 dataset=MAD index=292 pbc="T T T" +H 14.78167061 12.49999991 12.49999992 -0.72435841 0.83262829 0.83402137 +N 14.15398220 13.07933793 13.13005949 1.17447237 -1.26688516 -1.39766351 +N 13.89764081 14.81220472 15.17129301 -0.06828757 0.02083250 -0.06899373 +P 14.90297399 14.12190814 14.18850609 0.91676044 0.68094614 0.81026891 +P 12.50000007 12.91562830 13.01099240 -1.29858683 -0.26752178 -0.17763304 5 -Lattice="5.32756347 0.0 0.0 0.0 5.32756347 0.0 0.0 0.0 5.32756347" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-26.01024166 dataset=Alexandria pbc="T T T" -Pb 0.00000000 2.66378174 0.00000000 12.01300000 -0.00000000 0.00000000 0.00000000 0.00000000 -Pb 0.00000000 0.00000000 2.66378174 12.04000000 -0.00000000 0.00000000 0.00000000 0.00000000 -Pb 2.66378174 0.00000000 0.00000000 12.10800000 0.00000000 0.00000000 0.00000000 0.00000000 -Re 0.00000000 0.00000000 0.00000000 11.37800000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.66378174 2.66378174 2.66378174 9.14400000 -0.00000000 0.00000000 0.00000000 0.00000000 +Lattice="27.84478582 0.0 0.0 0.0 27.84478582 0.0 0.0 0.0 27.84478582" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-8.40511487 stress="0.00015675432829284234 0.0 -0.0 0.0 0.00015675432829284234 0.0 -0.0 0.0 0.00015675432829284234" free_energy=-8.40511487 dataset=MAD index=293 pbc="T T T" +Cu 13.92239291 13.92239291 13.92239291 0.00000000 0.00000000 0.00000000 +Cu 12.49999994 12.49999994 15.34478588 0.42717494 0.42717494 -0.42717494 +Cu 15.34478588 15.34478588 15.34478588 -0.42717494 -0.42717494 -0.42717494 +Cu 15.34478588 12.49999994 12.49999994 -0.42717494 0.42717494 0.42717494 +Cu 12.49999994 15.34478588 12.49999994 0.42717494 -0.42717494 0.42717494 +2 +Lattice="26.62609788 0.0 0.0 0.0 26.62609788 0.0 0.0 0.0 26.62609788" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-6.50033067 stress="0.00018240685590211305 0.00018085967941244347 0.00018085967941244347 0.00018085967941244347 0.00018240685590211305 0.00018085967941244347 0.00018085967941244347 0.00018085967941244347 0.00018240685590211305" free_energy=-6.50033067 dataset=MAD index=294 pbc="T T T" +Pt 12.50000001 12.50000001 12.50000001 2.10041454 2.10041454 2.10041454 +Sc 14.12609787 14.12609787 14.12609787 -2.10041454 -2.10041454 -2.10041454 +2 +Lattice="25.25956349 0.0 0.0 0.0 26.96305476 0.0 0.0 0.0 26.96305476" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-1.94096458 stress="1.2448995785521327e-05 6.754966874124044e-06 -6.754966874124044e-06 6.754966874124044e-06 6.257816316776453e-05 -5.099429672067276e-05 -6.754966874124044e-06 -5.099429672067276e-05 6.257816316776453e-05" free_energy=-1.95647578 dataset=MAD index=295 pbc="T T T" +Mg 12.75956361 14.46305483 12.49999993 -0.06283265 -0.47557675 0.47557675 +Ni 12.49999988 12.49999993 14.46305483 0.06283265 0.47557675 -0.47557675 +3 +Lattice="25.0 0.0 0.0 0.0 29.0080685 0.0 0.0 0.0 26.5307628" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-7.93431997 stress="5.291489021832567e-07 -0.0 -0.0 -0.0 0.0003685748701695198 -0.0 -0.0 -0.0 0.00021969487972196483" free_energy=-7.93605196 dataset=MAD index=296 pbc="T T T" +Pd 12.50000000 14.50403425 12.49999993 -0.00000000 -0.00000000 2.75521566 +Se 12.50000000 16.50806856 14.03076287 0.00000000 -1.76734026 -1.37760783 +Se 12.50000000 12.49999994 14.03076287 0.00000000 1.76734026 -1.37760783 +3 +Lattice="26.42654531 0.0 0.0 0.0 26.64723264 0.0 0.0 0.0 27.7531167" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-17.80692884 stress="0.00033651850426501994 -0.00022064978692766106 0.0002930966748007612 -0.00022064978692766106 0.0005909535301590141 0.00016905298484804854 0.0002930966748007612 0.00016905298484804854 0.0005714287976208622" free_energy=-17.80692884 dataset=MAD index=297 pbc="T T T" +Nb 13.92654520 12.49999992 13.87655835 -4.86914847 8.43633288 0.00133224 +O 13.92654520 14.14723272 15.25311682 0.34818213 -5.42309807 -4.02791232 +O 12.50000011 13.32361632 12.49999988 4.52096634 -3.01323481 4.02658007 +2 +Lattice="25.3031495 0.0 0.0 0.0 25.76645303 0.0 0.0 0.0 25.991478" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-13.91907391 stress="4.375212388569139e-05 -0.0001062231640323284 0.00013741667874922971 -0.0001062231640323284 0.00027033873442974663 -0.0003474296046849419 0.00013741667874922971 -0.0003474296046849419 0.00045117339163210443" free_energy=-13.91907391 dataset=MAD index=298 pbc="T T T" +C 12.80314947 12.50000000 13.49147810 -2.34817084 5.93806285 -7.68068732 +O 12.50000003 13.26645303 12.49999990 2.34817084 -5.93806285 7.68068732 +2 +Lattice="25.65770062 0.0 0.0 0.0 26.05193577 0.0 0.0 0.0 25.16063335" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-12.04537628 stress="0.00012662990919109536 0.00019830509063436212 3.042430489071833e-05 0.00019830509063436212 0.0003198930276139503 4.8291848099347826e-05 3.042430489071833e-05 4.8291848099347826e-05 1.0390446211659012e-05" free_energy=-12.04538093 dataset=MAD index=299 pbc="T T T" +N 13.15770070 13.55193589 12.66063344 -3.16813902 -5.06727275 -0.77357356 +O 12.49999992 12.49999988 12.49999991 3.16813902 5.06727275 0.77357356 4 -Lattice="2.72119511 0.0 0.0 0.0 2.72119511 0.0 0.0 0.0 7.23102595" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-21.99515918 dataset=Alexandria pbc="T T T" -Zn 0.00000000 0.00000000 7.18288337 10.82900000 0.00000000 -0.00000000 -0.00000000 0.00313736 -Zn 1.36059756 1.36059756 1.95806688 10.82900000 0.00000000 -0.00000000 0.00000000 0.00607798 -Os 1.36059756 1.36059756 5.23938115 12.67300000 -0.00000000 -0.00000000 -0.00000000 0.00661493 -Fe 0.00000000 0.00000000 3.69723347 12.93200000 -0.00000000 0.00000000 -0.00000000 -0.01583027 -16 -Lattice="5.56552149 -3.19532166 0.21252609 5.56552149 3.19532166 0.21252609 3.5344046 0.0 5.36080791" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-150.61369324 dataset=Alexandria pbc="T T T" -Y 2.78276075 1.59766083 0.10626305 9.50900000 0.00300000 0.00000000 0.00000000 0.00000000 -Y 1.76720230 0.00000000 2.68040396 9.50900000 0.00300000 0.00000000 0.00000000 0.00000000 -Y 2.78276075 -1.59766083 0.10626305 9.50900000 0.00300000 0.00000000 0.00000000 0.00000000 -Mo 4.54996305 1.59766083 2.78666700 10.58200000 -0.15700000 0.00000000 0.00000000 0.00000000 -Mo 5.56552149 0.00000000 0.21252609 10.58200000 -0.15700000 0.00000000 0.00000000 0.00000000 -Mo 0.00000000 0.00000000 0.00000000 10.47900000 0.96600000 0.00000000 0.00000000 0.00000000 -Mo 4.54996305 -1.59766083 2.78666700 10.58200000 -0.15700000 0.00000000 0.00000000 0.00000000 -Mo 7.33272379 0.00000000 2.89293004 10.47000000 0.77400000 0.00000000 0.00000000 0.00000000 -N 5.35319272 0.00000000 4.02826392 3.68900000 0.02800000 -0.00042574 0.00000000 -0.00173339 -N 6.33449471 -1.54376911 1.54095300 3.68900000 0.02800000 -0.00122737 0.00126110 0.00029849 -N 6.33449471 1.54376911 1.54095300 3.68900000 0.02800000 -0.00122737 -0.00126110 0.00029849 -N 10.88190935 0.00000000 4.29316628 3.71300000 -0.00500000 0.00195470 0.00000000 0.00077117 -N 9.31225486 0.00000000 1.75759617 3.68900000 0.02800000 0.00042574 0.00000000 0.00173339 -N 8.33095287 1.54376911 4.24490709 3.68900000 0.02800000 0.00122737 -0.00126110 -0.00029849 -N 8.33095287 -1.54376911 4.24490709 3.68900000 0.02800000 0.00122737 0.00126110 -0.00029849 -N 3.78353823 0.00000000 1.49269381 3.71300000 -0.00500000 -0.00195470 0.00000000 -0.00077117 -14 -Lattice="5.09746441 -0.0 2.94302275 1.6991548 4.80593529 2.94302275 -0.0 -0.0 5.8860445" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-93.14297723 dataset=Alexandria pbc="T T T" -Sr 3.39830960 2.40296764 5.88604500 8.02800000 0.00000000 -0.00000000 -0.00000000 0.00000000 -Nd 0.00000000 0.00000000 0.00000000 8.64600000 0.00000000 -0.00000000 -0.00000000 0.00000000 -B 6.11367806 4.32302299 8.82906765 2.05200000 -0.00000000 -0.00191338 -0.00135297 -0.00000000 -B 2.71536845 1.92005535 2.94302265 2.05200000 -0.00000000 -0.00191338 -0.00135297 -0.00000000 -B 4.58935758 4.32302299 7.94900072 2.05200000 -0.00000000 0.00095669 -0.00135297 0.00165704 -B 1.19104798 1.92005535 2.06295572 2.05200000 -0.00000000 0.00095669 -0.00135297 0.00165704 -B 5.60557123 2.88587994 7.94900072 2.05200000 -0.00000000 -0.00095669 0.00135297 0.00165704 -B 2.20726163 0.48291230 2.06295572 2.05200000 -0.00000000 -0.00095669 0.00135297 0.00165704 -B 5.60557123 2.88587994 9.70913428 2.05200000 -0.00000000 -0.00095669 0.00135297 -0.00165704 -B 2.20726163 0.48291230 3.82308928 2.05200000 -0.00000000 -0.00095669 0.00135297 -0.00165704 -B 4.58935758 4.32302299 9.70913428 2.05200000 -0.00000000 0.00095669 -0.00135297 -0.00165704 -B 1.19104798 1.92005535 3.82308928 2.05200000 -0.00000000 0.00095669 -0.00135297 -0.00165704 -B 4.08125076 2.88587994 8.82906735 2.05200000 -0.00000000 0.00191338 0.00135297 0.00000000 -B 0.68294115 0.48291230 2.94302235 2.05200000 -0.00000000 0.00191338 0.00135297 0.00000000 -5 -Lattice="4.48115578 0.0 0.0 0.0 4.48115578 0.0 0.0 0.0 4.48115578" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-33.01746479 dataset=Alexandria pbc="T T T" -Cr 0.00000000 0.00000000 0.00000000 11.65000000 -0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.00000000 2.24057789 0.00000000 8.13200000 -0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.00000000 0.00000000 2.24057789 7.52800000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.24057789 0.00000000 0.00000000 8.63800000 0.00000000 0.00000000 0.00000000 0.00000000 -Au 2.24057789 2.24057789 2.24057789 9.41100000 -0.00000000 0.00000000 0.00000000 0.00000000 +Lattice="26.90492209 0.0 0.0 0.0 27.50183696 0.0 0.0 0.0 26.96557475" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-28.10684981 stress="4.664666743338364e-05 1.521486438107436e-06 -6.102953864797776e-06 1.521486438107436e-06 4.455021941610896e-05 -3.193848876314848e-06 -6.102953864797776e-06 -3.193848876314848e-06 3.505834454877599e-05" free_energy=-28.10684981 dataset=MAD index=300 pbc="T T T" +O 14.40492219 14.40492206 14.46557471 -0.54498536 -0.28510619 0.09793623 +O 13.80800717 12.49999990 12.50000004 -0.46478156 0.07368696 0.36518366 +O 12.49999990 15.00183706 12.50000004 -0.20558569 -0.42418903 0.36516987 +Tc 13.15400367 13.75091848 13.48278737 1.21535262 0.63560826 -0.82828976 4 -Lattice="4.31755924 0.0 0.0 0.0 3.32761308 -0.00225771 0.0 1.65540246 5.58472001" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-29.52071344 dataset=Alexandria pbc="T T T" -In 2.15877962 3.94559729 4.41319294 11.50200000 -0.00000000 0.00000000 -0.00142329 0.00169990 -Tc 0.00000000 0.64104058 0.08436671 11.44600000 0.00000000 0.00000000 0.00471673 0.00261941 -Tc 2.15877962 0.60919197 1.24673257 11.44500000 -0.00000000 0.00000000 -0.00228132 0.00274686 -Y 0.00000000 2.27869347 2.62940123 9.25400000 -0.00000000 0.00000000 -0.00101212 -0.00706617 +Lattice="26.90492209 0.0 0.0 0.0 27.50183696 0.0 0.0 0.0 26.96557475" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-28.10684981 stress="4.664666743338364e-05 1.521486438107436e-06 -6.102960106306902e-06 1.521486438107436e-06 4.455021941610896e-05 -3.193848876314848e-06 -6.102960106306902e-06 -3.193848876314848e-06 3.505834454877599e-05" free_energy=-28.10684981 dataset=MAD index=301 pbc="T T T" +O 14.40492219 14.40492206 14.46557471 -0.54498536 -0.28510619 0.09793623 +O 13.80800717 12.49999990 12.50000004 -0.46478156 0.07368696 0.36518366 +O 12.49999990 15.00183706 12.50000004 -0.20558569 -0.42418903 0.36516987 +Tc 13.15400367 13.75091848 13.48278737 1.21535262 0.63560826 -0.82828976 +3 +Lattice="25.0 0.0 0.0 0.0 27.08675107 0.0 0.0 0.0 28.83288201" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-8.54794111 stress="3.704710156759267e-07 -0.0 -0.0 -0.0 1.7919035658918037e-05 1.8912952296651066e-05 -0.0 1.8912952296651066e-05 0.00010533266295930212" free_energy=-8.54794111 dataset=MAD index=302 pbc="T T T" +K 12.50000000 13.11393704 12.50000007 -0.00000000 0.15720012 0.63156915 +S 12.50000000 14.58675096 15.22454480 -0.00000000 -0.20857397 -0.36407908 +Sb 12.50000000 12.50000011 16.33288194 0.00000000 0.05137385 -0.26749007 4 -Lattice="5.40031617 0.18192509 2e-08 2.2335163 4.92015411 2e-08 -3.81691729 -2.55104031 2.84953485" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-35.17534921 dataset=Alexandria pbc="T T T" -Cr 1.11675762 2.46007670 1.42476745 10.63700000 2.99200000 0.00000000 0.00000000 0.00000000 -Pb 2.70015756 0.09096219 1.42476745 12.24300000 -0.01900000 0.00000000 0.00000000 0.00000000 -Ta 0.00000000 0.00000000 0.00000000 8.83700000 -0.00500000 -0.00000000 0.00000000 0.00000000 -Ta 3.81691623 2.55103960 0.00000002 8.83700000 -0.00500000 0.00000000 -0.00000000 -0.00000000 -19 -Lattice="8.61038081 0.27812514 1.08784039 1.11455421 7.92243123 1.79739316 0.60044128 -0.91613382 8.12637273" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-26.67373731 dataset=Alexandria pbc="T T T" -Na 1.10102514 0.64211661 0.98616822 6.05500000 -0.00000000 0.00302832 -0.00108048 -0.00126293 -Na 7.32107175 0.12061958 5.23704309 6.05600000 -0.00000000 0.00340591 -0.00504798 0.00103261 -Na 7.56688636 4.34663353 2.21094600 6.05600000 -0.00000000 0.00383478 0.00232511 -0.00424699 -Na 3.86135368 0.61010038 6.05101597 6.07000000 -0.00000000 0.00382688 0.00169048 -0.00090628 -Na 4.12977448 5.22475718 2.74662567 6.07000000 -0.00000000 0.00363029 -0.00168921 0.00151380 -Na 6.83367771 3.35773489 5.24426198 6.06100000 -0.00000000 -0.00441576 0.00192083 0.00232379 -Na 3.49169859 3.92668766 5.76734430 6.06100000 -0.00000000 0.00441576 -0.00192083 -0.00232379 -Na 6.46402262 6.67432217 4.96059031 6.07000000 -0.00000000 -0.00382688 -0.00169048 0.00090628 -Na 6.19560182 2.05966537 8.26498061 6.07000000 -0.00000000 -0.00363029 0.00168921 -0.00151380 -Na 3.00430455 7.16380297 5.77456319 6.05600000 -0.00000000 -0.00340591 0.00504798 -0.00103261 -Na 2.75848994 2.93778902 8.80066028 6.05600000 -0.00000000 -0.00383478 -0.00232511 0.00424699 -Na 9.22435116 6.64230594 10.02543806 6.05500000 -0.00000000 -0.00302832 0.00108048 0.00126293 -Cd 4.31392226 1.89631833 2.99867736 10.28300000 -0.00000000 0.00244522 -0.00109357 -0.00132856 -Cd 1.42927852 2.53488506 3.65612710 10.30400000 -0.00000000 -0.00072934 0.00399067 0.00551382 -Cd 4.30519041 0.13906257 0.54392019 10.31600000 -0.00000000 -0.00000000 0.00000000 0.00000000 -Cd 8.89609778 4.74953749 7.35547918 10.30400000 -0.00000000 0.00072934 -0.00399067 -0.00551382 -Cd 6.01145404 5.38810422 8.01292892 10.28300000 -0.00000000 -0.00244522 0.00109357 0.00132856 -In 9.58393677 5.77653218 4.62099037 11.36900000 0.00000000 -0.00035788 -0.00615270 0.00440573 -In 0.74143953 1.50789037 6.39061591 11.36900000 0.00000000 0.00035788 0.00615270 -0.00440573 -6 -Lattice="1.81615728 -7.84014736 -0.0 1.81615728 7.84014736 0.0 0.0 0.0 5.08924446" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-46.93448196 dataset=Alexandria pbc="T T T" -Y 1.81615728 -1.10641398 3.81693334 9.13600000 -0.00000000 -0.00000000 -0.00214628 -0.00000000 -Y 1.81615728 1.10641398 1.27231111 9.13600000 -0.00000000 0.00000000 0.00214628 0.00000000 -Y 1.81615728 3.33931226 3.81693334 9.24500000 -0.00000000 0.00000000 0.00953146 0.00000000 -Y 1.81615728 -3.33931226 1.27231111 9.24500000 -0.00000000 -0.00000000 -0.00953146 -0.00000000 -Ir 1.81615728 -6.65816220 3.81693334 8.19800000 0.00000000 -0.00000000 -0.00840680 -0.00000000 -Ir 1.81615728 6.65816220 1.27231111 8.19800000 0.00000000 0.00000000 0.00840680 0.00000000 +Lattice="26.90640619 0.0 0.0 0.0 29.39502904 0.0 0.0 0.0 25.0" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-14.39018169 stress="3.7166951025827875e-05 -6.829677738360867e-06 -0.0 -6.829677738360867e-06 1.6638452748542316e-05 -0.0 -0.0 -0.0 4.034867264991114e-06" free_energy=-14.39018169 dataset=MAD index=303 pbc="T T T" +F 14.40640612 14.40640614 12.50000000 0.23170146 1.77482413 0.00000000 +F 12.50000007 12.50000006 12.50000000 0.34106933 -0.06540351 0.00000000 +Ga 14.40640612 12.50000006 12.50000000 -0.50316736 -0.88629640 0.00000000 +K 14.40640612 16.89502898 12.50000000 -0.06960343 -0.82312422 0.00000000 +2 +Lattice="25.55869589 0.0 0.0 0.0 26.13467805 0.0 0.0 0.0 26.94089377" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-4.7169121 stress="9.167971751245268e-06 -1.612315999661852e-05 2.7595122426592338e-05 -1.612315999661852e-05 3.419143638024555e-05 -5.603658724914531e-05 2.7595122426592338e-05 -5.603658724914531e-05 9.803940961363454e-05" free_energy=-4.73101684 dataset=MAD index=304 pbc="T T T" +Na 12.50000009 13.63467793 12.50000006 0.25459520 -0.52029977 0.88918304 +O 13.05869580 12.50000012 14.44089371 -0.25459520 0.52029977 -0.88918304 4 -Lattice="2.61209613 0.00975872 0.0 -0.00793198 2.61210231 0.0 0.0 0.0 8.1405254" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-14.4285973 dataset=Alexandria pbc="T T T" -Co 1.30208207 1.31093052 2.03513135 8.21000000 1.00400000 -0.00000000 -0.00000000 0.00000000 -Si 1.30208207 1.31093052 6.10539405 1.54800000 0.00600000 -0.00000000 0.00000000 0.00000000 -Zn 0.00000000 0.00000000 0.28379760 10.84900000 -0.01600000 -0.00000000 -0.00000000 -0.00136214 -Zn 0.00000000 0.00000000 3.78646510 10.84900000 -0.01600000 0.00000000 -0.00000000 0.00136214 +Lattice="27.4404052 0.0 0.0 0.0 28.7910871 0.0 0.0 0.0 27.37537817" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-16.91316843 stress="9.556665476965124e-05 -0.0 4.966949271814016e-05 -0.0 0.00024037663825583644 -0.0 4.966949271814016e-05 -0.0 0.00015265414987635802" free_energy=-16.91316866 dataset=MAD index=305 pbc="T T T" +As 14.94040525 14.39554355 13.69620420 -0.81920461 0.00000000 0.15035684 +Sc 13.49142179 12.49999999 14.87537808 -0.01992942 1.36436501 -0.72691148 +Sc 13.49142179 16.29108711 14.87537808 -0.01992942 -1.36436501 -0.72691148 +Sc 12.49999995 14.39554355 12.50000009 0.85906345 0.00000000 1.30346612 8 -Lattice="8.65700453 0.0 0.0 0.0 8.65700453 0.0 4.32850227 4.32850227 3.11838956" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-47.83966051 dataset=Alexandria pbc="T T T" -Y 6.71003356 2.16425113 0.77959739 9.15600000 0.07000000 0.00239997 0.00000000 -0.00000000 -Y 1.94697097 6.49275340 0.77959739 9.15600000 0.07000000 -0.00239997 0.00000000 0.00000000 -Y 6.49275340 6.27547324 2.33879217 9.15600000 0.07000000 0.00000000 -0.00239997 0.00000000 -Y 10.82125567 11.03853583 2.33879217 9.15600000 0.07000000 0.00000000 0.00239997 0.00000000 -Sb 0.00000000 0.00000000 0.00000000 2.51900000 0.00100000 0.00000000 -0.00000000 0.00000000 -Sb 8.65700453 4.32850227 1.55919478 2.51900000 0.00100000 0.00000000 0.00000000 0.00000000 -Sc 4.32850227 4.32850227 0.00000000 9.29100000 0.01900000 0.00000000 -0.00000000 0.00000000 -Sc 4.32850227 8.65700453 1.55919478 9.29100000 0.01900000 0.00000000 -0.00000000 0.00000000 -6 -Lattice="3.53835201 0.0 -0.75219685 -1e-08 5.14124941 -5e-08 -0.11519795 -1e-06 8.1564512" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-39.057971 dataset=Alexandria pbc="T T T" -Y 3.18153067 1.28531150 6.26766071 9.05200000 -0.00000000 0.00208077 -0.00000000 0.00978800 -Y 0.24162338 3.85593691 1.13659359 9.05200000 -0.00000000 -0.00208077 0.00000000 -0.00978800 -Ho 0.71992177 1.28531192 3.38652940 8.24200000 0.00000000 -0.00014727 0.00000000 -0.00069274 -Ho 2.70323228 3.85593649 4.01772490 8.24200000 0.00000000 0.00014727 -0.00000000 0.00069274 -Pt 2.02398250 1.28530706 0.82251742 8.75300000 0.00000000 -0.00231601 0.00000000 -0.01089457 -Pt 1.39917155 3.85593107 6.58173688 8.75300000 0.00000000 0.00231601 -0.00000000 0.01089457 +Lattice="29.41316086 0.0 0.0 0.0 26.69129634 0.0 0.0 0.0 28.89787677" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-40.74254437 stress="-0.00028210267465662923 2.9320050854657933e-06 -1.757618956263327e-05 2.9320050854657933e-06 0.00018851890988721637 -3.214600021705672e-05 -1.757618956263327e-05 -3.214600021705672e-05 3.122803026236744e-05" free_energy=-40.74254437 dataset=MAD index=306 pbc="T T T" +Fe 13.01528397 12.50000011 13.86093219 1.81228057 2.33153306 0.21837965 +Fe 16.39787689 12.50000011 15.55222869 -0.55951219 1.16530225 -1.11654453 +Fe 15.55222851 14.19129623 13.01528409 0.14863177 -0.89003683 0.54402383 +Fe 13.86093235 14.19129623 16.39787679 0.24888760 -0.69860490 -1.26091201 +O 14.70658043 13.34564817 14.70658030 0.39134955 -0.76918855 3.22536429 +O 14.19129627 13.01528412 12.49999998 -2.02490236 -0.80845984 -1.66647963 +O 12.50000010 13.67601222 15.22186440 -2.18018376 -0.53946776 -0.03494266 +O 16.91316076 13.67601222 14.19129647 2.16344882 0.20892257 0.09111106 8 -Lattice="6.89271549 0.0 0.0 0.0 6.89271549 0.0 3.44635775 3.44635775 6.16290532" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-24.62783504 dataset=Alexandria pbc="T T T" -Pb 5.04989052 1.72317887 1.54072633 11.98000000 -0.00000000 -0.01450995 0.00000000 0.00000000 -Pb 1.84282497 5.16953662 1.54072633 11.99000000 -0.00000000 0.01450995 0.00000000 0.00000000 -Pb 5.16953662 5.28918272 4.62217899 11.97000000 -0.00000000 -0.00000000 0.01450995 0.00000000 -Pb 8.61589437 8.49624827 4.62217899 11.96000000 0.00000000 0.00000000 -0.01450995 0.00000000 -As 3.44635774 3.44635774 0.00000000 2.71700000 -0.00000000 -0.00000000 0.00000000 0.00000000 -As 3.44635775 6.89271549 3.08145266 2.72300000 -0.00000000 0.00000000 0.00000000 0.00000000 -Cd 0.00000000 0.00000000 0.00000000 10.32200000 -0.00000000 0.00000000 0.00000000 0.00000000 -Cd 6.89271549 3.44635775 3.08145266 10.32300000 -0.00000000 -0.00000000 0.00000000 0.00000000 -26 -Lattice="7.04485677 -3.71e-06 2.96448508 2.981111 7.04412309 2.76862576 0.5597419 0.65848661 8.52280287" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-157.48052711 dataset=Alexandria pbc="T T T" -In 8.22434391 3.57702560 4.57700675 11.10000000 0.00000000 -0.00289169 -0.00187199 0.00090680 -In 3.85660313 0.38421607 6.12560337 11.10000000 0.00000000 0.00137330 -0.00187200 0.00270152 -N 7.33544259 4.83399921 10.24457335 3.80500000 0.00000000 -0.00391499 0.00059197 -0.00674338 -N 6.91087417 0.98269431 5.16520617 3.80500000 0.00000000 0.00755858 0.00059196 -0.00191529 -N 4.07912374 6.18551374 9.57274633 3.80800000 -0.00000000 0.00242992 -0.00299949 0.00452511 -N 2.62296179 2.33420939 4.05928322 3.80800000 -0.00000000 -0.00493426 -0.00299949 0.00142625 -N 3.57650051 2.36137669 8.00804072 3.81100000 0.00000000 0.00112954 0.00359156 0.00256188 -N 7.07424100 5.55419314 6.09334007 3.81100000 0.00000000 -0.00262144 0.00359157 0.00098347 -O 3.70527442 2.08993461 4.73050021 5.05200000 0.00000000 -0.00414491 -0.00066398 -0.00031120 -O 2.84251623 5.94124018 9.26815865 5.05200000 0.00000000 0.00312033 -0.00066398 0.00274602 -O 3.49307525 3.32522112 8.80957410 5.07800000 -0.00000000 0.00124695 -0.00777188 -0.00835763 -O 6.55947768 6.51803779 6.71336582 5.07800000 -0.00000000 0.00510392 -0.00777188 -0.00673461 -O 4.75733772 6.66859657 8.59306473 5.05200000 0.00000000 -0.00305905 -0.00190010 0.00603059 -O 2.84926168 2.81729949 2.88943701 5.05200000 0.00000000 -0.00217318 -0.00190010 0.00640336 -O 8.06515627 4.90155840 6.54797910 5.05400000 -0.00000000 -0.00345529 0.00096726 -0.00235173 -O 2.55865567 1.70873597 7.61738931 5.05400000 -0.00000000 0.00409717 0.00096726 0.00082636 -O 9.00362669 7.17383898 8.27524806 5.06300000 -0.00000000 0.00761580 0.00744320 -0.00216220 -O 7.71240167 3.98102078 11.11844508 5.06300000 -0.00000000 -0.00377846 0.00744321 -0.00695692 -O 7.56210141 6.09388013 10.49230804 5.03900000 -0.00000000 -0.00094296 -0.00012620 0.00145540 -O 6.57528565 2.24257421 5.17632986 5.03900000 -0.00000000 -0.00038136 -0.00012620 0.00169172 -O 6.60573235 5.21718341 4.95328198 5.04500000 -0.00000000 0.00529899 0.00029927 0.00807852 -O 4.71918706 2.02436619 7.54597573 5.04500000 -0.00000000 -0.00948079 0.00029928 0.00185916 -O 6.78069880 4.47948326 9.20839347 5.07200000 0.00000000 0.00635065 0.00024476 0.00948669 -O 0.99472482 0.62817414 1.87293820 5.07200000 0.00000000 -0.01122288 0.00024477 0.00209173 -O 4.54764610 5.98572807 10.68663731 5.07200000 0.00000000 -0.00269971 0.00219562 -0.01187190 -O 1.49898557 2.13443160 4.50305020 5.07200000 0.00000000 0.01037582 0.00219561 -0.00636971 -4 -Lattice="0.0 2.89595643 2.89595643 2.89595643 0.0 2.89595643 2.89595643 2.89595643 0.0" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-22.50067041 dataset=Alexandria pbc="T T T" -Sb 2.89595643 2.89595643 2.89595643 2.28200000 -0.00000000 0.00000000 0.00000000 0.00000000 -C 1.44797822 1.44797822 1.44797822 2.17000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -C 4.34393465 4.34393465 4.34393465 2.17000000 0.00000000 0.00000000 -0.00000000 0.00000000 -Rh 0.00000000 0.00000000 0.00000000 13.27900000 -0.00000000 0.00000000 0.00000000 0.00000000 -9 -Lattice="3.58047265 0.0 -0.0 -1.79023632 9.28953412 -0.49719804 -0.0 -3.67106557 8.76570918" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-48.75168305 dataset=Alexandria pbc="T T T" -Dy 1.79023633 5.30707562 2.56707305 7.92200000 -0.00000000 0.00000000 0.00093983 0.00271132 -Dy 0.00000000 0.31139293 5.70143809 7.92200000 -0.00000000 -0.00000000 -0.00093983 -0.00271132 -Y 1.79023812 3.39593567 5.53760731 9.08500000 0.00000000 -0.00000000 -0.00115090 0.00136050 -Y -0.00000179 2.22253288 2.73090383 9.08500000 0.00000000 0.00000000 0.00115090 -0.00136050 -Y 1.79023633 -0.87956179 2.90853302 9.08400000 -0.00000000 -0.00000000 -0.00199841 -0.00291450 -Y 0.00000000 6.49803034 5.35997812 9.08400000 -0.00000000 0.00000000 0.00199841 0.00291450 -Ho 0.00000181 6.19072180 -0.32028465 7.98300000 0.00000000 0.00000000 0.00071712 0.00034961 -Ho 1.79023452 -0.57225325 8.58879579 7.98300000 0.00000000 -0.00000000 -0.00071712 -0.00034961 -Er 0.00000000 0.00000000 0.00000000 8.04900000 -0.00000000 0.00000000 -0.00000000 0.00000000 -4 -Lattice="0.0 3.0750159 3.0750159 3.0750159 0.0 3.0750159 3.0750159 3.0750159 0.0" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-16.4943344 dataset=Alexandria pbc="T T T" -Tc 3.07501590 3.07501590 3.07501590 11.33200000 1.97300000 -0.00000000 -0.00000000 -0.00000000 -Se 0.00000000 0.00000000 0.00000000 3.75700000 0.04000000 0.00000000 -0.00000000 -0.00000000 -Li 1.53750795 1.53750795 1.53750795 2.37200000 -0.00200000 -0.00000000 -0.00000000 0.00000000 -Li 4.61252385 4.61252385 4.61252385 2.37200000 -0.00200000 0.00000000 0.00000000 0.00000000 -10 -Lattice="3.15499585 0.0 0.0 0.0 6.39038546 -1.51877548 0.0 0.12586954 8.62064559" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-75.53019905 dataset=Alexandria pbc="T T T" -Re 0.78874896 4.52213014 7.47793865 11.27800000 0.00000000 0.00000000 -0.00565856 0.01097335 -Re 2.36624689 1.99412486 -0.37606854 11.27800000 0.00000000 -0.00000000 0.00565856 -0.01097335 -Mo 0.78874896 5.68551875 1.77534735 10.71900000 -0.00000000 -0.00000000 0.00156810 0.00383598 -Mo 2.36624689 0.83073625 5.32652276 10.71900000 -0.00000000 -0.00000000 -0.00156810 -0.00383598 -As 0.78874896 0.19175645 7.33062022 2.76700000 -0.00000000 -0.00000000 -0.00009641 -0.00047140 -As 2.36624689 6.32449855 -0.22875011 2.76700000 -0.00000000 -0.00000000 0.00009641 0.00047140 -As 0.78874896 3.17453737 1.12246856 2.81800000 0.00000000 -0.00000000 0.00485061 0.01476647 -As 2.36624689 3.34171763 5.97940155 2.81800000 0.00000000 0.00000000 -0.00485061 -0.01476647 -As 0.78874896 1.77664368 3.57067315 2.79400000 0.00000000 -0.00000000 0.00278691 -0.00414883 -As 2.36624689 4.73961132 3.53119696 2.79400000 0.00000000 -0.00000000 -0.00278691 0.00414883 +Lattice="29.93269136 0.0 0.0 0.0 28.82345521 0.0 0.0 0.0 28.21845758" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-39.93474831 stress="0.0004683410120073574 0.0002523246405868414 -0.00022745703892373265 0.0002523246405868414 4.743500748503745e-05 -0.00016375526680010834 -0.00022745703892373265 -0.00016375526680010834 0.00015436853015400088" free_energy=-39.93475333 dataset=MAD index=307 pbc="T T T" +O 14.99538997 14.91328397 14.27644008 -0.42834619 1.54715097 -1.14935028 +O 17.43269139 14.28050537 13.93695906 -1.32511559 -1.10216806 0.89815673 +O 12.49999997 14.76544674 13.37126392 2.27042018 1.66017903 -1.72938672 +O 14.52518660 12.69064422 15.71845744 2.10183796 0.34739297 -1.07818022 +O 15.35792066 12.50000012 13.14196102 -0.11017971 -0.76482893 -0.80437488 +O 16.60125611 16.32345509 12.50000014 -1.30747084 -0.45310840 0.11927158 +Te 14.08204508 15.62533429 12.57256870 -1.00059182 -1.67671497 2.49963447 +V 15.72754779 13.31769906 14.47129022 -0.20055398 0.44209739 1.24422932 4 -Lattice="5.4473521 0.0 0.0 2.72367605 4.7175453 0.0 2.72367605 1.5725151 4.44774437" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-16.67139327 dataset=Alexandria pbc="T T T" -Pb 5.44735210 3.14503020 2.22387218 12.08600000 -0.00000000 0.00000000 -0.00000000 -0.00000000 -Y 8.17102815 4.71754530 3.33580828 8.98500000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -Ca 2.72367605 1.57251510 1.11193609 8.15800000 -0.00000000 -0.00000000 0.00000000 0.00000000 -In 0.00000000 0.00000000 0.00000000 11.43900000 -0.00000000 0.00000000 0.00000000 0.00000000 +Lattice="28.51264062 0.0 0.0 0.0 28.1858239 0.0 0.0 0.0 27.93051517" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-7.85067724 stress="4.539378434050859e-05 3.117312994809617e-05 -3.671985924412261e-06 3.117312994809617e-05 5.2060152992590716e-05 1.9011256065383725e-05 -3.671985924412261e-06 1.9011256065383725e-05 2.8880829615960403e-05" free_energy=-7.85068729 dataset=MAD index=308 pbc="T T T" +K 13.57930420 14.37290091 12.50000014 0.05365399 0.10488405 0.13840343 +S 16.01264052 12.49999998 12.80947527 -0.18327059 -0.04035820 0.07873238 +S 12.50000010 12.49999998 14.79774642 0.38066463 0.35453944 -0.00220243 +S 14.10071970 15.68582392 15.43051503 -0.25104803 -0.41906529 -0.21493338 4 -Lattice="3.75937779 0.0 0.0 0.0 3.75937779 0.0 0.0 0.0 10.89720265" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-19.04408611 dataset=Alexandria pbc="T T T" -Pr 1.87968889 1.87968889 0.00000000 8.88800000 -0.00000000 0.00000000 0.00000000 0.00000000 -Y 0.00000000 0.00000000 8.49632006 8.98900000 -0.00000000 -0.00000000 0.00000000 -0.00111660 -Y 0.00000000 0.00000000 2.40088259 8.98900000 -0.00000000 0.00000000 -0.00000000 0.00111660 -Ba 1.87968889 1.87968889 5.44860133 8.02100000 0.00000000 0.00000000 0.00000000 0.00000000 +Lattice="28.82484725 0.0 0.0 0.0 28.31241488 0.0 0.0 0.0 25.7963691" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-12.83155624 stress="0.00018122046984746516 -0.0 -0.0 -0.0 0.0001812232036284623 -7.614641133577575e-10 -0.0 -7.614641133577575e-10 1.1566858334723744e-05" free_energy=-12.83155624 dataset=MAD index=309 pbc="T T T" +Si 14.41242363 13.60413828 13.29636905 -0.00000000 -0.00001825 -0.29811490 +Si 14.41242363 15.81241491 12.50000005 -0.00000000 -1.14985634 0.09936773 +Si 16.32484732 12.49999997 12.50000005 -0.99580878 0.57493729 0.09937359 +Si 12.49999993 12.49999997 12.50000005 0.99580878 0.57493729 0.09937359 +2 +Lattice="25.9111677 0.0 0.0 0.0 26.77882101 0.0 0.0 0.0 26.86220166" Properties=species:S:1:pos:R:3:forces:R:3 subset=nanoclusters energy=-7.90631553 stress="6.365798793710622e-05 -0.00012339746282234604 0.00012918532658194186 -0.00012339746282234604 0.00024175898897250966 -0.0002522200703429463 0.00012918532658194186 -0.0002522200703429463 0.0002649401411113139" free_energy=-7.90631553 dataset=MAD index=310 pbc="T T T" +S 13.41116773 12.49999990 14.36220169 -1.29338744 2.52539820 -2.64392507 +Y 12.49999997 14.27882111 12.49999997 1.29338744 -2.52539820 2.64392507 +6 +Lattice="4.13279879 0.0 0.0 -2.0663994 3.57910874 0.0 0.0 0.0 9.17397314" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-19.36184116 stress="-0.010456897337345044 -0.0 -0.0 -0.0 -0.010456897337345044 -0.0 -0.0 -0.0 -0.006530284910021825" free_energy=-19.36184116 dataset=MAD index=311 pbc="T T T" +Be -0.00000002 2.38607251 6.88047985 -0.00000000 -0.00000000 -0.00000000 +Be 2.06639941 1.19303623 2.29349328 -0.00000000 -0.00000000 -0.00000000 +Na 0.00000000 0.00000000 4.58698657 0.00000000 -0.00000000 0.00000000 +Na 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 +Sb -0.00000002 2.38607251 2.29349328 -0.00000000 0.00000000 0.00000000 +Sb 2.06639941 1.19303623 6.88047985 0.00000000 -0.00000000 0.00000000 +48 +Lattice="8.58249644 0.0 0.0 0.0 8.58249644 0.0 0.0 0.0 4.98132423" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-313.15056348 stress="-0.017978200559197674 -0.0 -0.0 -0.0 -0.017978200559197674 -0.0 -0.0 -0.0 -0.01960110718899338" free_energy=-313.15056348 dataset=MAD index=312 pbc="T T T" +B 3.57419626 1.45909065 0.47567691 0.07595394 -0.02122585 -0.06717319 +B 0.71705196 5.75033879 2.96633903 -0.07595394 -0.02122585 -0.06717319 +B 7.12340587 3.57419626 4.50564732 0.02122585 0.07595394 0.06717319 +B 5.75033879 7.86544448 2.01498520 -0.02122585 0.07595394 0.06717319 +B 5.00830018 7.12340587 0.47567691 -0.07595394 0.02122585 -0.06717319 +B 7.86544448 2.83215757 2.96633903 0.07595394 0.02122585 -0.06717319 +B 1.45909065 5.00830018 4.50564732 -0.02122585 -0.07595394 0.06717319 +B 2.83215757 0.71705196 2.01498520 0.02122585 -0.07595394 0.06717319 +B 1.45909065 3.57419626 0.47567691 -0.02122585 0.07595394 -0.06717319 +B 2.83215757 7.86544448 2.96633903 0.02122585 0.07595394 -0.06717319 +B 5.00830018 1.45909065 4.50564732 -0.07595394 -0.02122585 0.06717319 +B 7.86544448 5.75033879 2.01498520 0.07595394 -0.02122585 0.06717319 +B 7.12340587 5.00830018 0.47567691 0.02122585 -0.07595394 -0.06717319 +B 5.75033879 0.71705196 2.96633903 -0.02122585 -0.07595394 -0.06717319 +B 3.57419626 7.12340587 4.50564732 0.07595394 0.02122585 0.06717319 +B 0.71705196 2.83215757 2.01498520 -0.07595394 0.02122585 0.06717319 +B 3.58016316 2.34639290 2.03436793 0.00185845 -0.00777408 0.02653584 +B 0.71108506 6.63764112 4.52503005 -0.00185845 -0.00777408 0.02653584 +B 6.23610354 3.58016316 2.94695630 0.00777408 0.00185845 -0.02653584 +B 6.63764112 7.87141138 0.45629418 -0.00777408 0.00185845 -0.02653584 +B 5.00233328 6.23610354 2.03436793 -0.00185845 0.00777408 0.02653584 +B 7.87141138 1.94485532 4.52503005 0.00185845 0.00777408 0.02653584 +B 2.34639290 5.00233328 2.94695630 -0.00777408 -0.00185845 -0.02653584 +B 1.94485532 0.71108506 0.45629418 0.00777408 -0.00185845 -0.02653584 +B 2.34639290 3.58016316 2.03436793 -0.00777408 0.00185845 0.02653584 +B 1.94485532 7.87141138 4.52503005 0.00777408 0.00185845 0.02653584 +B 5.00233328 2.34639290 2.94695630 -0.00185845 -0.00777408 -0.02653584 +B 7.87141138 6.63764112 0.45629418 0.00185845 -0.00777408 -0.02653584 +B 6.23610354 5.00233328 2.03436793 0.00777408 -0.00185845 0.02653584 +B 6.63764112 0.71108506 4.52503005 -0.00777408 -0.00185845 0.02653584 +B 3.58016316 6.23610354 2.94695630 0.00185845 0.00777408 -0.02653584 +B 0.71108506 1.94485532 0.45629418 -0.00185845 0.00777408 -0.02653584 +B 3.23017307 3.23017307 0.57241772 0.00134030 0.00134030 0.01053620 +B 1.06107515 7.52142129 3.06307983 -0.00134030 0.00134030 0.01053620 +B 5.35232337 3.23017307 4.40890651 -0.00134030 0.00134030 -0.01053620 +B 7.52142129 7.52142129 1.91824440 0.00134030 0.00134030 -0.01053620 +B 5.35232337 5.35232337 0.57241772 -0.00134030 -0.00134030 0.01053620 +B 7.52142129 1.06107515 3.06307983 0.00134030 -0.00134030 0.01053620 +B 3.23017307 5.35232337 4.40890651 0.00134030 -0.00134030 -0.01053620 +B 1.06107515 1.06107515 1.91824440 -0.00134030 -0.00134030 -0.01053620 +B 2.09765165 2.09765165 2.88673936 0.04362831 0.04362831 0.09087417 +B 2.19359657 6.38889987 0.39607724 -0.04362831 0.04362831 0.09087417 +B 6.48484479 2.09765165 2.09458487 -0.04362831 0.04362831 -0.09087417 +B 6.38889987 6.38889987 4.58524699 0.04362831 0.04362831 -0.09087417 +B 6.48484479 6.48484479 2.88673936 -0.04362831 -0.04362831 0.09087417 +B 6.38889987 2.19359657 0.39607724 0.04362831 -0.04362831 0.09087417 +B 2.09765165 6.48484479 2.09458487 0.04362831 -0.04362831 -0.09087417 +B 2.19359657 2.19359657 4.58524699 -0.04362831 -0.04362831 -0.09087417 +48 +Lattice="8.58249644 0.0 0.0 0.0 8.58249644 0.0 0.0 0.0 4.98132423" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-313.15056348 stress="-0.017978200565439185 -0.0 -0.0 -0.0 -0.017978200565439185 -0.0 -0.0 -0.0 -0.019601107164027343" free_energy=-313.15056348 dataset=MAD index=313 pbc="T T T" +B 3.57419626 1.45909065 0.47567691 0.07595394 -0.02122585 -0.06717319 +B 0.71705196 5.75033879 2.96633903 -0.07595394 -0.02122585 -0.06717319 +B 7.12340587 3.57419626 4.50564732 0.02122585 0.07595394 0.06717319 +B 5.75033879 7.86544448 2.01498520 -0.02122585 0.07595394 0.06717319 +B 5.00830018 7.12340587 0.47567691 -0.07595394 0.02122585 -0.06717319 +B 7.86544448 2.83215757 2.96633903 0.07595394 0.02122585 -0.06717319 +B 1.45909065 5.00830018 4.50564732 -0.02122585 -0.07595394 0.06717319 +B 2.83215757 0.71705196 2.01498520 0.02122585 -0.07595394 0.06717319 +B 1.45909065 3.57419626 0.47567691 -0.02122585 0.07595394 -0.06717319 +B 2.83215757 7.86544448 2.96633903 0.02122585 0.07595394 -0.06717319 +B 5.00830018 1.45909065 4.50564732 -0.07595394 -0.02122585 0.06717319 +B 7.86544448 5.75033879 2.01498520 0.07595394 -0.02122585 0.06717319 +B 7.12340587 5.00830018 0.47567691 0.02122585 -0.07595394 -0.06717319 +B 5.75033879 0.71705196 2.96633903 -0.02122585 -0.07595394 -0.06717319 +B 3.57419626 7.12340587 4.50564732 0.07595394 0.02122585 0.06717319 +B 0.71705196 2.83215757 2.01498520 -0.07595394 0.02122585 0.06717319 +B 3.58016316 2.34639290 2.03436793 0.00185845 -0.00777408 0.02653584 +B 0.71108506 6.63764112 4.52503005 -0.00185845 -0.00777408 0.02653584 +B 6.23610354 3.58016316 2.94695630 0.00777408 0.00185845 -0.02653584 +B 6.63764112 7.87141138 0.45629418 -0.00777408 0.00185845 -0.02653584 +B 5.00233328 6.23610354 2.03436793 -0.00185845 0.00777408 0.02653584 +B 7.87141138 1.94485532 4.52503005 0.00185845 0.00777408 0.02653584 +B 2.34639290 5.00233328 2.94695630 -0.00777408 -0.00185845 -0.02653584 +B 1.94485532 0.71108506 0.45629418 0.00777408 -0.00185845 -0.02653584 +B 2.34639290 3.58016316 2.03436793 -0.00777408 0.00185845 0.02653584 +B 1.94485532 7.87141138 4.52503005 0.00777408 0.00185845 0.02653584 +B 5.00233328 2.34639290 2.94695630 -0.00185845 -0.00777408 -0.02653584 +B 7.87141138 6.63764112 0.45629418 0.00185845 -0.00777408 -0.02653584 +B 6.23610354 5.00233328 2.03436793 0.00777408 -0.00185845 0.02653584 +B 6.63764112 0.71108506 4.52503005 -0.00777408 -0.00185845 0.02653584 +B 3.58016316 6.23610354 2.94695630 0.00185845 0.00777408 -0.02653584 +B 0.71108506 1.94485532 0.45629418 -0.00185845 0.00777408 -0.02653584 +B 3.23017307 3.23017307 0.57241772 0.00134030 0.00134030 0.01053620 +B 1.06107515 7.52142129 3.06307983 -0.00134030 0.00134030 0.01053620 +B 5.35232337 3.23017307 4.40890651 -0.00134030 0.00134030 -0.01053620 +B 7.52142129 7.52142129 1.91824440 0.00134030 0.00134030 -0.01053620 +B 5.35232337 5.35232337 0.57241772 -0.00134030 -0.00134030 0.01053620 +B 7.52142129 1.06107515 3.06307983 0.00134030 -0.00134030 0.01053620 +B 3.23017307 5.35232337 4.40890651 0.00134030 -0.00134030 -0.01053620 +B 1.06107515 1.06107515 1.91824440 -0.00134030 -0.00134030 -0.01053620 +B 2.09765165 2.09765165 2.88673936 0.04362831 0.04362831 0.09087417 +B 2.19359657 6.38889987 0.39607724 -0.04362831 0.04362831 0.09087417 +B 6.48484479 2.09765165 2.09458487 -0.04362831 0.04362831 -0.09087417 +B 6.38889987 6.38889987 4.58524699 0.04362831 0.04362831 -0.09087417 +B 6.48484479 6.48484479 2.88673936 -0.04362831 -0.04362831 0.09087417 +B 6.38889987 2.19359657 0.39607724 0.04362831 -0.04362831 0.09087417 +B 2.09765165 6.48484479 2.09458487 0.04362831 -0.04362831 -0.09087417 +B 2.19359657 2.19359657 4.58524699 -0.04362831 -0.04362831 -0.09087417 +40 +Lattice="6.24477665 0.0 0.0 0.0 12.25576838 0.0 0.0 0.0 14.57779667" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-145.56518106 stress="-0.020441045678002194 0.0 -0.0 0.0 -0.018445554757404687 -0.0 -0.0 -0.0 -0.019707061244118237" free_energy=-145.56518106 dataset=MAD index=314 pbc="T T T" +Br 2.76693714 9.20571464 13.55750178 -0.11467164 -0.19058702 0.21118169 +Br 2.76693714 9.17793793 6.26860345 -0.11467164 0.19058702 0.21118169 +Br 5.88932546 9.20571464 8.30919322 -0.11467164 -0.19058702 -0.21118169 +Br 5.88932546 9.17793793 1.02029489 -0.11467164 0.19058702 -0.21118169 +Br 3.47783951 3.07783045 8.30919322 0.11467164 -0.19058702 -0.21118169 +Br 3.47783951 3.05005374 1.02029489 0.11467164 0.19058702 -0.21118169 +Br 0.35545119 3.07783045 13.55750178 0.11467164 -0.19058702 0.21118169 +Br 0.35545119 3.05005374 6.26860345 0.11467164 0.19058702 0.21118169 +Br 2.66430686 9.28723646 10.07005621 0.11429386 -0.30562463 -0.17117939 +Br 2.66430686 9.09641611 2.78115788 0.11429386 0.30562463 -0.17117939 +Br 5.78669518 9.28723646 11.79663879 0.11429386 -0.30562463 0.17117939 +Br 5.78669518 9.09641611 4.50774046 0.11429386 0.30562463 0.17117939 +Br 3.58046979 3.15935227 11.79663879 -0.11429386 -0.30562463 0.17117939 +Br 3.58046979 2.96853192 4.50774046 -0.11429386 0.30562463 0.17117939 +Br 0.45808147 3.15935227 10.07005621 -0.11429386 -0.30562463 -0.17117939 +Br 0.45808147 2.96853192 2.78115788 -0.11429386 0.30562463 -0.17117939 +Br 1.65062286 12.04998986 11.80491738 -0.10572159 0.30222428 0.17257223 +Br 1.65062286 6.33366271 4.51601904 -0.10572159 -0.30222428 0.17257223 +Br 4.77301119 12.04998986 10.06177763 -0.10572159 0.30222428 -0.17257223 +Br 4.77301119 6.33366271 2.77287929 -0.10572159 -0.30222428 -0.17257223 +Br 4.59415379 5.92210567 10.06177763 0.10572159 0.30222428 -0.17257223 +Br 4.59415379 0.20577852 2.77287929 0.10572159 -0.30222428 -0.17257223 +Br 1.47176546 5.92210567 11.80491738 0.10572159 0.30222428 0.17257223 +Br 1.47176546 0.20577852 4.51601904 0.10572159 -0.30222428 0.17257223 +Br 1.55185516 12.15065065 8.31886851 0.12030649 0.19559237 -0.22753224 +Br 1.55185516 6.23300192 1.02997017 0.12030649 -0.19559237 -0.22753224 +Br 4.67424349 12.15065065 13.54782650 0.12030649 0.19559237 0.22753224 +Br 4.67424349 6.23300192 6.25892816 0.12030649 -0.19559237 0.22753224 +Br 4.69292149 6.02276646 13.54782650 -0.12030649 0.19559237 0.22753224 +Br 4.69292149 0.10511773 6.25892816 -0.12030649 -0.19559237 0.22753224 +Br 1.57053316 6.02276646 8.31886851 -0.12030649 0.19559237 -0.22753224 +Br 1.57053316 0.10511773 1.02997017 -0.12030649 -0.19559237 -0.22753224 +Os 0.59775670 10.66928037 9.95524411 -0.01643079 -0.00413738 -0.03724434 +Os 0.59775670 7.71437220 2.66634578 -0.01643079 0.00413738 -0.03724434 +Os 3.72014503 10.66928037 11.91145089 -0.01643079 -0.00413738 0.03724434 +Os 3.72014503 7.71437220 4.62255256 -0.01643079 0.00413738 0.03724434 +Os 5.64701995 4.54139618 11.91145089 0.01643079 -0.00413738 0.03724434 +Os 5.64701995 1.58648801 4.62255256 0.01643079 0.00413738 0.03724434 +Os 2.52463162 4.54139618 9.95524411 0.01643079 -0.00413738 -0.03724434 +Os 2.52463162 1.58648801 2.66634578 0.01643079 0.00413738 -0.03724434 18 -Lattice="9.53283205 -0.21052666 1.85653874 2.40716246 9.22630897 1.85653874 5.54448589 4.18659136 9.65152376" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-87.04962661 dataset=Alexandria pbc="T T T" -Pr 10.29050888 4.02314177 4.71589404 8.75000000 -0.00000000 0.00108709 0.00081267 0.00202300 -Pr 4.20594953 6.84409664 1.85653874 8.76300000 -0.00000000 0.00143720 -0.00190334 -0.00000000 -Pr 15.10068473 11.40239103 12.23855887 9.01600000 0.00000000 0.00151343 0.00114278 0.00130076 -Pr 7.18133775 5.42256345 4.12040256 8.99600000 -0.00000000 -0.00008816 -0.00006657 -0.00665023 -Pr 10.30314265 7.77981022 9.24419868 8.99600000 -0.00000000 0.00008816 0.00006657 0.00665023 -Pr 2.38379567 1.79998264 1.12604237 9.01600000 0.00000000 -0.00151343 -0.00114278 -0.00130076 -Pr 6.68652092 8.79606052 4.71589404 8.75000000 -0.00000000 0.00107922 0.00082309 0.00202300 -Pr 7.73404498 2.17168567 1.85653874 8.76300000 -0.00000000 -0.00143720 0.00190334 0.00000000 -Pr 7.19397152 9.17923190 8.64870720 8.75000000 -0.00000000 -0.00108709 -0.00081267 -0.00202300 -Pr 10.79795948 4.40631315 8.64870720 8.75000000 -0.00000000 -0.00107922 -0.00082309 -0.00202300 -Y 12.71886020 9.60389678 10.49761907 9.15700000 0.00000000 0.00136419 0.00103009 0.00055497 -Y 9.86112690 7.44604810 5.85262057 9.08800000 0.00000000 -0.00304850 -0.00230189 -0.00207512 -Y 0.00000000 0.00000000 0.00000000 9.36400000 -0.00000000 0.00000000 0.00000000 -0.00000000 -Y 2.77224294 2.09329568 4.82576188 9.19500000 -0.00000000 0.00000000 0.00000000 -0.00000000 -Y 4.76562020 3.59847689 2.86698217 9.15700000 0.00000000 -0.00136419 -0.00103009 -0.00055497 -Y 7.62335350 5.75632557 7.51198067 9.08800000 0.00000000 0.00304850 0.00230189 0.00207512 -Er 5.14602301 3.88571563 6.30124371 7.92400000 -0.00000000 -0.00102524 -0.00077415 -0.00170363 -Er 12.33845739 9.31665804 7.06335753 7.92400000 -0.00000000 0.00102524 0.00077415 0.00170363 -8 -Lattice="5.66919785 0.0 0.0 0.0 5.66919785 0.0 2.83459893 2.83459893 4.13907395" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-46.39091719 dataset=Alexandria pbc="T T T" -Co 4.25511339 1.41729946 1.03476849 8.34100000 -0.00000000 -0.01094773 0.00000000 0.00000000 -Co 1.41408446 4.25189839 1.03476849 8.35300000 -0.00000000 0.01094773 0.00000000 0.00000000 -Co 4.25189839 4.24868339 3.10430546 8.34700000 0.00000000 -0.00000000 0.01094773 0.00000000 -Co 7.08649732 7.08971232 3.10430546 8.30700000 0.00000000 -0.00000000 -0.01094773 0.00000000 -Tc 0.00000000 0.00000000 0.00000000 11.45600000 0.00000000 -0.00000000 0.00000000 0.00000000 -Tc 5.66919785 2.83459893 2.06953698 11.46000000 0.00000000 -0.00000000 0.00000000 0.00000000 -Cl 2.83459892 2.83459892 0.00000000 5.07200000 0.00000000 -0.00000000 -0.00000000 0.00000000 -Cl 2.83459893 5.66919785 2.06953698 5.07200000 0.00000000 -0.00000000 0.00000000 0.00000000 +Lattice="5.54682096 3.82454674 0.02763254 -5.54682096 3.82454674 -0.02763254 -3.60419527 0.0 10.80966585" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-73.55249851 stress="-0.017592556665772564 -0.0 0.00027246969799248744 -0.0 -0.017706771314534964 -0.0 0.00027246969799248744 -0.0 -0.01920776428795584" free_energy=-73.55249851 dataset=MAD index=315 pbc="T T T" +S -3.33333915 4.88697901 9.52020284 0.01532351 0.03571150 -0.00811962 +S -1.53124151 2.76211447 4.11536992 0.01532351 -0.03571150 -0.00811962 +S -2.07295376 4.88697901 6.69429593 -0.01532351 0.03571150 0.00811962 +S -0.27085612 2.76211447 1.28946301 -0.01532351 -0.03571150 0.00811962 +S -0.08146036 3.45921598 10.37746272 0.08799707 0.07040403 -0.01566819 +S 1.72063732 4.18987750 4.97262969 0.08799707 -0.07040403 -0.01566819 +S -5.32483255 3.45921598 5.83703605 -0.08799707 0.07040403 0.01566819 +S -3.52273495 4.18987750 0.43220324 -0.08799707 -0.07040403 0.01566819 +S -2.70314645 1.29869598 8.10724939 0.00000000 -0.08707657 0.00000000 +S -0.90104882 6.35039750 2.70241646 0.00000000 0.08707657 0.00000000 +Sn -2.35328574 2.61904441 10.17402920 -0.02252397 -0.01395921 -0.01581869 +Sn -0.55118809 5.03004904 4.76919638 -0.02252397 0.01395921 -0.01581869 +Sn -3.05300722 2.61904444 6.04046957 0.02252397 -0.01395921 0.01581869 +Sn -1.25090949 5.03004907 0.63563654 0.02252397 0.01395921 0.01581869 +Tl 0.62659510 2.47820306 7.37939283 -0.03671403 0.02292632 -0.01120735 +Tl 2.42869263 5.17089042 1.97455990 -0.03671403 -0.02292632 -0.01120735 +Tl -6.03288790 2.47820306 8.83510595 0.03671403 0.02292632 0.01120735 +Tl -4.23079032 5.17089038 3.43027302 0.03671403 -0.02292632 0.01120735 +36 +Lattice="6.37767775 0.0 -0.16628625 0.0 12.74504151 0.0 -1.16317813 0.0 13.04271421" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-143.84083817 stress="-0.015631813449814635 -0.0 -0.000463112056665457 -0.0 -0.015654386991040034 -0.0 -0.000463112056665457 -0.0 -0.014819888464072138" free_energy=-143.84083817 dataset=MAD index=316 pbc="T T T" +Cl 5.42355985 9.25545896 3.51860318 -0.15669911 -0.23864848 -0.16193845 +Cl 4.84197078 9.86210331 10.03996028 -0.15669911 0.23864848 -0.16193845 +Cl 0.37252884 2.88293820 2.83646768 0.15669911 -0.23864848 0.16193845 +Cl -0.20906016 3.48958255 9.35782478 0.15669911 0.23864848 0.16193845 +Cl 5.38159550 5.44778133 4.16134864 -0.12556843 0.05304742 0.24843943 +Cl 4.80000643 0.92473943 10.68270574 -0.12556843 -0.05304742 0.24843943 +Cl 0.41449320 11.82030208 2.19372209 0.12556843 0.05304742 -0.24843943 +Cl -0.16709588 7.29726018 8.71507932 0.12556843 -0.05304742 -0.24843943 +Cl 4.57605573 12.30622616 4.36924591 -0.28632869 0.18403955 0.03010157 +Cl 3.99446666 6.81133610 10.89060302 -0.28632869 -0.18403955 0.03010157 +Cl 1.22003296 5.93370541 1.98582494 0.28632869 0.18403955 -0.03010157 +Cl 0.63844383 0.43881535 8.50718205 0.28632869 -0.18403955 -0.03010157 +Cl 5.23873565 2.38367822 6.28492510 -0.00230974 0.09460486 -0.34269475 +Cl 4.65714658 3.98884253 12.80628220 -0.00230974 -0.09460486 -0.34269475 +Cl 0.55735304 8.75619898 0.07014576 0.00230974 0.09460486 0.34269475 +Cl -0.02423603 10.36136329 6.59150286 0.00230974 -0.09460486 0.34269475 +Cl 3.63363156 3.56889571 2.18556867 -0.24574409 -0.08754448 0.10146219 +Cl 3.05204250 2.80362505 8.70692578 -0.24574409 0.08754448 0.10146219 +Cl 2.16245712 9.94141646 4.16950218 0.24574409 -0.08754448 -0.10146219 +Cl 1.58086806 9.17614580 10.69085929 0.24574409 0.08754448 -0.10146219 +Cl 1.35029735 0.21324851 5.11915838 0.16759919 0.27045077 0.08202549 +Cl 0.76870828 6.15927225 11.64051548 0.16759919 -0.27045077 0.08202549 +Cl 4.44579134 6.58576926 1.23591248 -0.16759919 0.27045077 -0.08202549 +Cl 3.86420227 12.53179300 7.75726958 -0.16759919 -0.27045077 -0.08202549 +Te 4.40088706 0.82946948 1.15511110 -0.05302644 -0.01606453 -0.00476092 +Te 3.81929800 5.54305128 7.67646820 -0.05302644 0.01606453 -0.00476092 +Te 1.39520162 7.20199023 5.19995976 0.05302644 -0.01606453 0.00476092 +Te 0.81361256 11.91557203 11.72131686 0.05302644 0.01606453 0.00476092 +Te 1.51908316 4.75621294 6.41007587 0.04128438 -0.07865971 -0.04713123 +Te 0.93749410 1.61630781 12.93143297 0.04128438 0.07865971 -0.04713123 +Te 4.27700552 11.12873370 -0.05500501 -0.04128438 -0.07865971 0.04713123 +Te 3.69541646 7.98882857 6.46635209 -0.04128438 0.07865971 0.04713123 +W 5.65075222 4.77488851 1.90805191 -0.06290017 0.02253544 0.01023909 +W 5.06916315 1.59763225 8.42940901 -0.06290017 -0.02253544 0.01023909 +W 0.14533647 11.14740926 4.44701895 0.06290017 0.02253544 -0.01023909 +W -0.43625260 7.97015300 10.96837605 0.06290017 -0.02253544 -0.01023909 +30 +Lattice="5.79184969 0.0 0.0 -2.89592484 5.01588896 0.0 0.0 0.0 14.3420584" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-193.06199595 stress="-0.05170651851643846 0.0 -0.0 0.0 -0.05170651851643846 -0.0 -0.0 -0.0 -0.053264900374958714" free_energy=-193.06199595 dataset=MAD index=317 pbc="T T T" +Ba -0.00000003 3.34392599 5.91410612 -0.00000000 -0.00000000 -0.03098733 +Ba -0.00000003 3.34392599 1.25692308 -0.00000000 -0.00000000 0.03098733 +Ba 2.89592488 1.67196297 13.08513532 -0.00000000 -0.00000000 -0.03098733 +Ba 2.89592488 1.67196297 8.42795228 -0.00000000 -0.00000000 0.03098733 +Ba 0.00000000 0.00000000 3.58551460 -0.00000000 -0.00000000 0.00000000 +Ba 0.00000000 0.00000000 10.75654380 -0.00000000 -0.00000000 -0.00000000 +In 0.00000000 0.00000000 7.17102920 -0.00000000 -0.00000000 0.00000000 +In 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 +Ir -0.00000003 3.34392599 11.99930467 -0.00000000 -0.00000000 0.16248046 +Ir -0.00000003 3.34392599 9.51378293 -0.00000000 -0.00000000 -0.16248046 +Ir 2.89592488 1.67196297 4.82827547 -0.00000000 -0.00000000 0.16248046 +Ir 2.89592488 1.67196297 2.34275373 -0.00000000 -0.00000000 -0.16248046 +O -1.38708811 4.14476167 13.13384554 -0.20429240 0.11794827 0.15978456 +O -1.38708811 4.14476167 8.37924221 -0.20429240 0.11794827 -0.15978456 +O 0.00000003 1.74225453 13.13384554 0.00000000 -0.23589654 0.15978456 +O 0.00000003 1.74225453 8.37924221 0.00000000 -0.23589654 -0.15978456 +O 4.28301302 0.87112729 5.96281634 0.20429240 -0.11794827 0.15978456 +O 4.28301302 0.87112729 1.20821286 0.20429240 -0.11794827 -0.15978456 +O 2.89592482 3.27363443 5.96281634 -0.00000000 0.23589654 0.15978456 +O 2.89592482 3.27363443 1.20821286 -0.00000000 0.23589654 -0.15978456 +O 1.38708818 4.14476167 13.13384554 0.20429240 0.11794827 0.15978456 +O 1.38708818 4.14476167 8.37924221 0.20429240 0.11794827 -0.15978456 +O 1.50883667 0.87112729 5.96281634 -0.20429240 -0.11794827 0.15978456 +O 1.50883667 0.87112729 1.20821286 -0.20429240 -0.11794827 -0.15978456 +O 1.51831889 2.46732416 3.58551460 -0.49618705 0.28647373 -0.00000000 +O 2.89592482 0.08124070 3.58551460 0.00000000 -0.57294745 -0.00000000 +O 1.37760596 2.54856480 10.75654380 0.49618705 -0.28647373 -0.00000000 +O 0.00000003 4.93464826 10.75654380 -0.00000000 0.57294745 -0.00000000 +O 4.27353075 2.46732416 3.58551460 0.49618705 0.28647373 -0.00000000 +O -1.37760590 2.54856480 10.75654380 -0.49618705 -0.28647373 0.00000000 +30 +Lattice="5.79184969 0.0 0.0 -2.89592484 5.01588896 0.0 0.0 0.0 14.3420584" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-193.06199616 stress="-0.051705509932254284 0.0 -0.0 0.0 -0.051705509932254284 -0.0 -0.0 -0.0 -0.053264238974719665" free_energy=-193.06199616 dataset=MAD index=318 pbc="T T T" +Ba -0.00000003 3.34392599 5.91410612 0.00000000 -0.00000000 -0.03098625 +Ba -0.00000003 3.34392599 1.25692308 0.00000000 -0.00000000 0.03098625 +Ba 2.89592488 1.67196297 13.08513532 0.00000000 -0.00000000 -0.03098625 +Ba 2.89592488 1.67196297 8.42795228 0.00000000 -0.00000000 0.03098625 +Ba 0.00000000 0.00000000 3.58551460 0.00000000 -0.00000000 0.00000000 +Ba 0.00000000 0.00000000 10.75654380 0.00000000 -0.00000000 0.00000000 +In 0.00000000 0.00000000 7.17102920 0.00000000 -0.00000000 0.00000000 +In 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 +Ir -0.00000003 3.34392599 11.99930467 0.00000000 -0.00000000 0.16250173 +Ir -0.00000003 3.34392599 9.51378293 0.00000000 -0.00000000 -0.16250173 +Ir 2.89592488 1.67196297 4.82827547 0.00000000 -0.00000000 0.16250173 +Ir 2.89592488 1.67196297 2.34275373 0.00000000 -0.00000000 -0.16250173 +O -1.38708811 4.14476167 13.13384554 -0.20429494 0.11794974 0.15978580 +O -1.38708811 4.14476167 8.37924221 -0.20429494 0.11794974 -0.15978580 +O 0.00000003 1.74225453 13.13384554 0.00000000 -0.23589948 0.15978580 +O 0.00000003 1.74225453 8.37924221 0.00000000 -0.23589948 -0.15978580 +O 4.28301302 0.87112729 5.96281634 0.20429494 -0.11794974 0.15978580 +O 4.28301302 0.87112729 1.20821286 0.20429494 -0.11794974 -0.15978580 +O 2.89592482 3.27363443 5.96281634 -0.00000000 0.23589948 0.15978580 +O 2.89592482 3.27363443 1.20821286 -0.00000000 0.23589948 -0.15978580 +O 1.38708818 4.14476167 13.13384554 0.20429494 0.11794974 0.15978580 +O 1.38708818 4.14476167 8.37924221 0.20429494 0.11794974 -0.15978580 +O 1.50883667 0.87112729 5.96281634 -0.20429494 -0.11794974 0.15978580 +O 1.50883667 0.87112729 1.20821286 -0.20429494 -0.11794974 -0.15978580 +O 1.51831889 2.46732416 3.58551460 -0.49618989 0.28647536 -0.00000000 +O 2.89592482 0.08124070 3.58551460 0.00000000 -0.57295073 0.00000000 +O 1.37760596 2.54856480 10.75654380 0.49618989 -0.28647536 0.00000000 +O 0.00000003 4.93464826 10.75654380 -0.00000000 0.57295073 0.00000000 +O 4.27353075 2.46732416 3.58551460 0.49618989 0.28647536 -0.00000000 +O -1.37760590 2.54856480 10.75654380 -0.49618989 -0.28647536 -0.00000000 +36 +Lattice="4.19316006 2.42092209 7.8421909 -4.19316006 2.42092209 7.8421909 0.0 -4.84184418 7.8421909" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-275.55166362 stress="-0.019339052747211326 0.0 0.0 0.0 -0.019339052747211326 0.0 0.0 0.0 -0.023186428891622986" free_energy=-275.55166362 dataset=MAD index=319 pbc="T T T" +O 2.65398774 -2.64797439 13.31026077 -0.33072363 -0.05294691 0.16472702 +O -0.96621922 -1.21943618 9.38916532 -0.21121518 -0.25994161 0.16472702 +O 0.57295310 -1.44648848 14.13740738 0.11950844 -0.31288852 -0.16472702 +O -0.96621922 -3.62240800 10.21631193 -0.21121518 0.25994161 -0.16472702 +O 3.62020696 0.97443361 10.21631193 -0.11950844 -0.31288852 -0.16472702 +O -1.53917232 0.22705230 14.13740738 -0.33072363 0.05294691 -0.16472702 +O -2.65398774 2.64797439 10.21631193 0.33072363 0.05294691 -0.16472702 +O 0.96621922 1.21943618 14.13740738 0.21121518 0.25994161 -0.16472702 +O 0.96621926 3.62240803 13.31026085 0.21121518 -0.25994161 0.16472702 +O -0.57295310 1.44648848 9.38916532 -0.11950844 0.31288852 0.16472702 +O 1.53917232 -0.22705235 9.38916540 0.33072363 -0.05294691 0.16472702 +O -3.62020696 -0.97443361 13.31026077 0.11950844 0.31288852 0.16472702 +O 3.05851468 -1.33919498 11.01591819 -0.19799151 0.21634472 -0.21847853 +O 0.36948047 -1.52349528 7.09482274 0.08836426 -0.27963804 -0.21847853 +O 1.50412585 -0.44176817 16.43174996 0.28635578 -0.06329332 0.21847853 +O 0.36948047 -3.31834890 12.51065451 0.08836426 0.27963804 0.21847853 +O 2.68903421 1.97915392 12.51065451 -0.28635578 -0.06329332 0.21847853 +O -1.13464538 -1.08172711 16.43174996 -0.19799151 -0.21634472 0.21847853 +O -3.05851468 1.33919498 12.51065451 0.19799151 -0.21634472 0.21847853 +O -0.36948047 1.52349528 16.43174996 -0.08836426 0.27963804 0.21847853 +O -0.36948047 3.31834890 11.01591819 -0.08836426 -0.27963804 -0.21847853 +O -1.50412585 0.44176817 7.09482274 -0.28635578 0.06329332 -0.21847853 +O 1.13464538 1.08172711 7.09482274 0.19799151 0.21634472 -0.21847853 +O -2.68903421 -1.97915392 11.01591819 0.28635578 0.06329332 -0.21847853 +P -1.17437633 2.80776472 9.80273863 -0.01883910 -0.03263028 0.00000000 +P 1.84440741 2.42092209 13.72383407 -0.03767820 0.00000000 0.00000000 +P -3.01878373 0.38684263 13.72383408 0.01883910 -0.03263028 0.00000000 +P 3.01878373 -0.38684263 9.80273862 -0.01883910 0.03263028 0.00000000 +P 1.17437633 -2.80776472 13.72383408 0.01883910 0.03263028 0.00000000 +P -1.84440741 -2.42092209 9.80273862 0.03767820 0.00000000 0.00000000 +Ti 0.00000000 0.00000000 19.98435545 0.00000000 0.00000000 0.01956849 +Ti 0.00000000 0.00000000 8.22106910 0.00000000 0.00000000 0.01956849 +Ti 0.00000000 -0.00000000 15.30550360 0.00000000 0.00000000 -0.01956849 +Ti -0.00000000 -0.00000000 3.54221725 0.00000000 0.00000000 -0.01956849 +Tl 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl -0.00000000 0.00000000 11.76328635 0.00000000 0.00000000 0.00000000 +38 +Lattice="8.19521859 0.0 0.0 -4.0976093 7.09726749 0.0 0.0 0.0 8.01054591" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-249.79825336 stress="-0.05360329577591599 0.0 -0.0 0.0 -0.05360329577591599 -0.0 -0.0 -0.0 -0.055064155059227286" free_energy=-249.79825336 dataset=MAD index=320 pbc="T T T" +Co -0.00000004 4.73151168 3.12723726 -0.00000000 -0.00000000 0.14729018 +Co 4.09760933 2.36575581 4.88330865 0.00000000 -0.00000000 -0.14729018 +Co 4.09760933 2.36575581 7.13251021 -0.00000000 -0.00000000 0.14729018 +Co -0.00000004 4.73151168 0.87803570 -0.00000000 -0.00000000 -0.14729018 +Co 1.14465175 2.65496499 2.00263648 0.13604917 -0.09896451 0.00000000 +Co 1.22601629 6.76108249 2.00263648 0.01768120 0.16730429 0.00000000 +Co -2.37066805 4.77848750 2.00263648 -0.15373036 -0.06833978 -0.00000000 +Co 2.37066804 4.77848750 2.00263648 0.15373036 -0.06833978 -0.00000000 +Co -1.14465175 2.65496499 2.00263648 -0.13604917 -0.09896451 0.00000000 +Co -1.22601630 6.76108249 2.00263648 -0.01768120 0.16730429 -0.00000000 +Co 2.95295754 4.44230250 6.00790943 -0.13604917 0.09896451 -0.00000000 +Co 2.87159300 0.33618500 6.00790943 -0.01768120 -0.16730429 -0.00000000 +Co 6.46827734 2.31877999 6.00790943 0.15373036 0.06833978 0.00000000 +Co 1.72694125 2.31877999 6.00790943 -0.15373036 0.06833978 0.00000000 +Co 5.24226104 4.44230250 6.00790943 0.13604917 0.09896451 0.00000000 +Co 5.32362559 0.33618500 6.00790943 0.01768120 -0.16730429 0.00000000 +Co -2.10815561 5.94865587 4.13785558 -0.01277157 0.00737367 0.11178557 +Co -0.00000004 2.29722331 4.13785558 -0.00000000 -0.01474734 0.11178557 +Co 2.10815552 5.94865587 4.13785558 0.01277157 0.00737367 0.11178557 +Co 6.20576490 1.14861162 3.87269025 0.01277157 -0.00737367 -0.11178557 +Co 4.09760933 4.80004418 3.87269025 0.00000000 0.01474734 -0.11178557 +Co 1.98945377 1.14861162 3.87269025 -0.01277157 -0.00737367 -0.11178557 +Co 6.20576490 1.14861162 0.13258263 0.01277157 -0.00737367 0.11178557 +Co 4.09760933 4.80004418 0.13258263 0.00000000 0.01474734 0.11178557 +Co 1.98945377 1.14861162 0.13258263 -0.01277157 -0.00737367 0.11178557 +Co -2.10815561 5.94865587 7.87796328 -0.01277157 0.00737367 -0.11178557 +Co -0.00000004 2.29722331 7.87796328 -0.00000000 -0.01474734 -0.11178557 +Co 2.10815552 5.94865587 7.87796328 0.01277157 0.00737367 -0.11178557 +Cu 2.04880464 3.54863375 4.00527295 -0.00000000 -0.00000000 0.00000000 +Cu 4.09760929 0.00000000 4.00527295 0.00000000 -0.00000000 0.00000000 +Cu -2.04880465 3.54863375 4.00527295 -0.00000000 -0.00000000 0.00000000 +Cu 2.04880464 3.54863375 0.00000000 0.00000000 -0.00000000 0.00000000 +Cu 4.09760929 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 +Cu -2.04880465 3.54863375 0.00000000 -0.00000000 -0.00000000 0.00000000 +Y 0.00000000 0.00000000 2.00263648 0.00000000 -0.00000000 0.00000000 +Y 0.00000000 0.00000000 6.00790943 -0.00000000 -0.00000000 -0.00000000 +Y -0.00000004 4.73151168 6.00790943 -0.00000000 -0.00000000 0.00000000 +Y 4.09760933 2.36575581 2.00263648 -0.00000000 -0.00000000 -0.00000000 +36 +Lattice="11.26746119 1.89638145 0.01721651 -11.26746119 1.89638145 -0.01721651 -7.31564842 0.0 12.97692481" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-294.13752921 stress="-0.034982818393651104 0.0 0.0017579759830683459 0.0 -0.0324247110871336 -0.0 0.0017579759830683459 -0.0 -0.035518367982167474" free_energy=-294.13752921 dataset=MAD index=321 pbc="T T T" +Cs 9.56955299 1.89638145 2.15836737 -0.05056893 0.00000000 -0.07303960 +Cs -16.88520141 1.89638145 10.81855744 0.05056893 0.00000000 0.07303960 +Cs 5.69539356 1.89638145 6.24179935 0.29105717 0.00000000 -0.03386991 +Cs -13.01104198 1.89638145 6.73512546 -0.29105717 0.00000000 0.03386991 +O 2.98315177 1.89638145 8.35011471 0.18302249 0.00000000 -0.00786908 +O -10.29880019 1.89638145 4.62681010 -0.18302249 0.00000000 0.00786908 +O 1.07262140 1.89638145 10.54632962 0.13178844 0.00000000 0.10830715 +O -8.38826989 1.89638145 2.43059532 -0.13178844 0.00000000 -0.10830715 +O -0.80763847 1.89638145 12.77693419 0.13949545 0.00000000 0.10663612 +O -6.50801007 1.89638147 0.19999062 -0.13949545 0.00000000 -0.10663612 +O 2.75260697 1.89638145 4.27297679 0.10821224 0.00000000 0.10771025 +O -10.06825539 1.89638145 8.70394802 -0.10821224 0.00000000 -0.10771025 +O 0.63192692 1.89638145 6.56787254 -0.03041107 0.00000000 -0.24525391 +O -7.94757534 1.89638145 6.40905227 0.03041107 0.00000000 0.24525391 +O -0.91989637 1.89638145 8.81757156 -0.25263062 0.00000000 -0.35017724 +O -6.39575205 1.89638145 4.15935325 0.25263062 0.00000000 0.35017724 +O -2.84607043 1.89638145 11.06324061 -0.37358625 0.00000000 -0.38683753 +O -4.46957799 1.89638145 1.91368420 0.37358625 0.00000000 0.38683753 +O -6.05203572 1.89638145 8.44131478 0.64690304 0.00000000 0.04374742 +O -1.26361270 1.89638145 4.53561003 -0.64690304 0.00000000 -0.04374742 +O -8.00396666 1.89638145 10.41198920 0.46269888 0.00000000 0.17849497 +O 0.68831824 1.89638145 2.56493561 -0.46269888 0.00000000 -0.17849497 +O -9.90422400 1.89638145 12.67230687 0.44541991 0.00000000 0.25340988 +O 2.58857558 1.89638145 0.30461794 -0.44541991 0.00000000 -0.25340988 +O -11.95149641 1.89638145 10.96150198 -0.12668393 0.00000000 -0.12523958 +O 4.63584799 1.89638145 2.01542283 0.12668393 0.00000000 0.12523958 +Ti 1.01410656 1.89638145 8.27150541 0.04639707 0.00000000 0.16110293 +Ti -8.32975498 1.89638145 4.70541940 -0.04639707 0.00000000 -0.16110293 +Ti -1.03382185 1.89638147 10.58306449 -0.00601541 0.00000000 0.10823484 +Ti -6.28182646 1.89638145 2.39386032 0.00601541 0.00000000 -0.10823484 +Ti -2.95245110 1.89638147 12.89286760 0.07782645 0.00000000 0.05351552 +Ti -4.36319732 1.89638147 0.08405721 -0.07782645 0.00000000 -0.05351552 +Ti -7.76088201 1.89638145 8.39568034 -0.30854326 0.00000000 -0.01766937 +Ti 0.44523359 1.89638145 4.58124447 0.30854326 0.00000000 0.01766937 +Ti -9.71532513 1.89638145 10.78496903 -0.15404739 0.00000000 0.05272220 +Ti 2.39967671 1.89638145 2.19195578 0.15404739 0.00000000 -0.05272220 +5 +Lattice="5.11662006 0.0 0.0 0.0 5.11662006 0.0 0.0 0.0 5.11662006" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-20.9199626 stress="-0.016054897922025652 -0.0 0.0 -0.0 -0.016054897922025652 0.0 0.0 0.0 -0.016054897922025652" free_energy=-20.9199626 dataset=MAD index=322 pbc="T T T" +O 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 +Pb 2.55831003 2.55831003 2.55831003 0.00000000 0.00000000 0.00000000 +Sr 2.55831003 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 +Sr 0.00000000 2.55831003 0.00000000 -0.00000000 0.00000000 0.00000000 +Sr 0.00000000 0.00000000 2.55831003 -0.00000000 0.00000000 0.00000000 6 -Lattice="6.14333457 0.0 -0.00863178 0.0 3.092742 0.0 -1.98330067 0.0 6.92935569" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-38.20562478 dataset=Alexandria pbc="T T T" -S 3.19579737 1.54637100 0.23052625 3.65000000 -0.00000000 0.00248507 0.00000000 0.00303196 -S -0.01989686 0.00000000 3.05642544 3.66100000 0.00000000 0.00263619 0.00000000 0.00111287 -Tc 1.27950169 1.54637100 1.82879619 11.42600000 0.00000000 0.00319045 0.00000000 0.00263032 -Tc 4.83338596 0.00000000 1.11141608 11.42900000 -0.00000000 -0.00385184 0.00000000 -0.00289605 -Se 4.19592241 1.54637100 6.60830032 3.81800000 0.00000000 -0.00138194 0.00000000 -0.00070515 -Se 2.97586746 0.00000000 2.94340513 3.79100000 -0.00000000 -0.00307794 0.00000000 -0.00317396 +Lattice="4.8250676 1.33036922 -0.346143 -4.8250676 1.33036922 0.346143 -3.89760055 -0.0 5.09433352" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-39.5632442 stress="-0.03174268749134902 -0.0 -6.09952103477854e-05 -0.0 -0.043015933727448386 0.0 -6.09952103477854e-05 0.0 -0.031729782846672785" free_energy=-39.5632442 dataset=MAD index=323 pbc="T T T" +C -2.39719397 1.33036922 3.13287158 0.54048147 0.00000000 -0.71024025 +C -1.50040658 1.33036922 1.96146194 -0.54048147 0.00000000 0.71024025 +C 1.96579896 1.33036922 3.39047977 -0.22267017 0.00000000 0.29619108 +C -5.86339951 1.33036922 1.70385375 0.22267017 0.00000000 -0.29619108 +Ca -5.08277678 1.33036922 4.18773078 0.03017113 0.00000000 0.02905738 +Ca 1.18517628 1.33036923 0.90660274 -0.03017113 0.00000000 -0.02905738 +20 +Lattice="6.76485221 3.90568924 3.02563276 -6.76485221 3.90568924 3.02563276 0.0 -7.81137849 3.02563276" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-103.63150383 stress="-0.019934155732501374 6.241509125883258e-10 -0.0 6.241509125883258e-10 -0.019934155732501374 -0.0 -0.0 -0.0 -0.020122182680397782" free_energy=-103.63150383 dataset=MAD index=324 pbc="T T T" +Br -3.11632922 2.99469859 3.00662701 0.15337614 -0.00326351 0.03523432 +Br 4.15164967 1.20147097 3.00662701 -0.07951436 -0.13119588 0.03523432 +Br -1.03532045 -4.19616957 3.00662701 -0.07386178 0.13445939 0.03523432 +Br 1.64108523 -1.57799243 3.02011355 0.16467576 -0.15018001 0.08827060 +Br -2.18712414 -0.63222529 3.02011355 -0.21239758 -0.06752339 0.08827060 +Br 0.54603891 2.21021771 3.02011355 0.04772182 0.21770340 0.08827060 +Br 0.99451648 4.19022292 6.07236622 0.05708315 -0.13267359 -0.03357147 +Br 3.13158133 -2.95638797 6.07236625 -0.14344027 0.01690134 -0.03357147 +Br -4.12609774 -1.23383493 6.07236622 0.08635713 0.11577225 -0.03357147 +Br -1.53898744 1.47942786 6.02432592 -0.13175852 0.12228188 -0.08547279 +Br 2.05071577 0.59308832 6.02432595 0.17177847 0.05296529 -0.08547279 +Br -0.51172840 -2.07251616 6.02432592 -0.04001995 -0.17524716 -0.08547279 +C 0.00000000 -0.00000001 9.05490986 0.00000000 -0.00000000 -0.03849643 +Sc 0.00000000 0.00000000 4.32639855 0.00000000 0.00000000 0.00055439 +Sc 0.45696976 1.82724081 7.81489742 0.01840451 0.02791061 -0.00744464 +Sc 1.35395209 -1.30936784 7.81489742 0.01496904 -0.02989407 -0.00744464 +Sc -1.81092185 -0.51787300 7.81489742 -0.03337355 0.00198347 -0.00744464 +Sc -0.44612103 -1.77548274 1.32196760 -0.01518055 -0.02473588 0.01563132 +Sc -1.31455271 1.27409348 1.32196757 -0.01383163 0.02551468 0.01563132 +Sc 1.76067368 0.50138922 1.32196760 0.02901218 -0.00077880 0.01563132 10 -Lattice="8.62708152 0.0 0.0 0.0 8.62708152 0.0 0.0 0.0 4.71516089" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-20.9574686 dataset=Alexandria pbc="T T T" -Sr 1.47922053 5.79276129 2.35758044 7.91000000 -0.00000000 0.00010332 0.00010332 0.00000000 -Sr 5.79276129 7.14786099 2.35758044 7.90500000 0.00000000 0.00010332 -0.00010332 -0.00000000 -Sr 7.14786099 2.83432023 2.35758044 7.91000000 -0.00000000 -0.00010332 -0.00010332 -0.00000000 -Sr 2.83432023 1.47922053 2.35758044 7.90600000 0.00000000 -0.00010332 0.00010332 0.00000000 -Br 0.00000000 0.00000000 0.00000000 4.80700000 -0.00000000 0.00000000 -0.00000000 -0.00000000 -Br 4.31354076 4.31354076 0.00000000 4.80600000 0.00000000 0.00000000 -0.00000000 -0.00000000 -Li 3.26518799 7.57872875 0.00000000 2.21200000 0.00000000 -0.00083500 -0.00083500 -0.00000000 -Li 7.57872875 5.36189353 0.00000000 2.21300000 -0.00000000 -0.00083500 0.00083500 -0.00000000 -Li 5.36189353 1.04835277 0.00000000 2.21200000 0.00000000 0.00083500 0.00083500 -0.00000000 -Li 1.04835277 3.26518799 0.00000000 2.21400000 -0.00000000 0.00083500 -0.00083500 0.00000000 -8 -Lattice="7.97936282 0.0 0.0 0.0 7.97936282 0.0 3.98968141 3.98968141 2.84542057" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-45.34963224 dataset=Alexandria pbc="T T T" -P 3.98968141 3.98968141 0.00000000 2.42000000 -0.00000000 0.00000000 0.00000000 0.00000000 -P 3.98968141 7.97936282 1.42271028 2.41900000 -0.00000000 0.00000000 0.00000000 0.00000000 -Hf 0.00000000 0.00000000 0.00000000 8.01800000 0.00000000 0.00000000 -0.00000000 0.00000000 -Hf 7.97936282 3.98968141 1.42271028 8.01800000 -0.00000000 -0.00000000 0.00000000 0.00000000 -Sn 5.79898509 1.99484071 0.71135514 12.32700000 0.00000000 0.00739576 -0.00000000 -0.00000000 -Sn 2.18037773 5.98452211 0.71135514 12.36400000 0.00000000 -0.00739576 0.00000000 -0.00000000 -Sn 5.98452212 6.17005914 2.13406543 12.33200000 0.00000000 0.00000000 -0.00739576 0.00000000 -Sn 9.97420353 9.78866650 2.13406543 12.36400000 0.00000000 -0.00000000 0.00739576 0.00000000 -3 -Lattice="4.47571874 0.0 0.0 2.23785937 3.87608613 0.0 2.23785937 1.29202871 3.65440905" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-11.74869379 dataset=Alexandria pbc="T T T" -Ir 0.00000000 0.00000000 0.00000000 7.88800000 1.11700000 0.00000000 0.00000000 0.00000000 -K 4.47571874 2.58405742 1.82720452 7.67700000 -0.00600000 -0.00000000 0.00000000 -0.00000000 -Ni 6.71357811 3.87608613 2.74080679 14.40900000 1.00200000 0.00000000 -0.00000000 -0.00000000 -16 -Lattice="6.56535967 0.02715788 -0.15555081 0.02254917 6.56537678 -0.15555953 -3.37002063 -3.37238094 4.81681872" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-99.42426508 dataset=Alexandria pbc="T T T" -Na 3.30522777 6.57895363 -0.23333379 6.06800000 0.00100000 0.00000052 0.00000525 0.00000183 -Na 1.62022021 4.89276546 2.17507410 6.06800000 0.00100000 -0.00000336 0.00000182 -0.00000172 -Na 4.90289721 4.90634490 2.09729731 6.04500000 0.00600000 -0.00000276 0.00000149 0.00000333 -Na -0.07606510 -0.07611623 4.66125939 6.04500000 0.00600000 -0.00000486 0.00000272 0.00000490 -Tb 0.01127448 3.28268829 -0.07777743 8.51500000 0.00800000 0.00001616 0.00002936 -0.00003087 -Tb 4.89162402 1.62365751 2.17507846 8.51500000 0.00800000 -0.00002655 -0.00001330 0.00003391 -Fe 1.60894403 1.61007738 2.25285474 12.12200000 4.29600000 0.00000172 -0.00000405 0.00000930 -Fe 6.56535771 0.02715972 -0.15554918 12.12200000 4.29600000 0.00001010 -0.00001769 -0.00000655 -O -1.89099884 1.64496371 4.59648861 5.02100000 0.09800000 -0.00079325 0.00277061 0.00112041 -O 3.15799783 0.15469174 2.31763036 5.02100000 0.09800000 -0.00277342 0.00079049 -0.00112409 -O 0.05988825 3.06546384 2.18807998 5.02100000 0.09800000 0.00278125 -0.00078813 0.00112654 -O 5.10888638 1.57519103 -0.09077866 5.02100000 0.09800000 0.00078575 -0.00277838 -0.00113326 -O 1.73515111 1.68175101 4.38784833 4.98900000 0.16400000 0.00036255 -0.00169072 0.00085792 -O 3.14630366 3.09389250 2.37071545 4.98900000 0.16400000 0.00169348 -0.00035899 -0.00085995 -O 0.07158178 0.12626173 2.13499335 4.98900000 0.16400000 -0.00168979 0.00035682 0.00086006 -O 1.48273474 1.53840231 0.11786184 4.98900000 0.16400000 -0.00035753 0.00169270 -0.00086178 -4 -Lattice="2.90614067 0.0 0.0 -0.0 4.41936063 0.0 0.0 0.0 4.45205733" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-23.45394155 dataset=Alexandria pbc="T T T" -Cu 1.45307034 0.00000000 2.22602866 15.35100000 0.00000000 0.00000000 0.00000000 0.00000000 -Mg 0.00000000 2.20968031 2.22602866 6.35900000 -0.00000000 0.00000000 0.00000000 0.00000000 -Ru 0.00000000 0.00000000 0.00000000 12.59700000 0.00100000 0.00000000 0.00000000 0.00000000 -Ru 1.45307034 2.20968031 0.00000000 12.71600000 0.00000000 -0.00000000 0.00000000 0.00000000 -8 -Lattice="7.74572009 0.0 0.0 0.0 7.74572009 0.0 3.87286004 3.87286004 3.74815374" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-27.51264135 dataset=Alexandria pbc="T T T" -I 0.00000000 0.00000000 0.00000000 4.25500000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -I 7.74572009 3.87286004 1.87407687 4.25600000 0.00000000 -0.00000000 0.00000000 -0.00000000 -Ge 5.49044641 1.93643002 0.93703843 12.04000000 -0.00000000 -0.00345335 -0.00000000 -0.00000000 -Ge 2.25527368 5.80929007 0.93703843 12.03500000 -0.00000000 0.00345335 0.00000000 0.00000000 -Ge 5.80929006 6.12813372 2.81111530 12.04900000 -0.00000000 0.00000000 0.00345335 0.00000000 -Ge 9.68215011 9.36330645 2.81111530 12.04800000 -0.00000000 0.00000000 -0.00345335 -0.00000000 -Se 3.87286004 3.87286004 0.00000000 3.78500000 0.00000000 -0.00000000 0.00000000 -0.00000000 -Se 3.87286004 7.74572009 1.87407687 3.78700000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -8 -Lattice="7.68414115 0.0 0.0 0.0 7.68414115 0.0 3.84207057 3.84207057 2.84002489" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-55.64472766 dataset=Alexandria pbc="T T T" -Sr 3.84207058 3.84207058 0.00000000 8.18600000 0.00000000 0.00000000 -0.00000000 0.00000000 -Sr 3.84207057 7.68414115 1.42001245 8.18600000 0.00000000 0.00000000 -0.00000000 0.00000000 -Ir 0.00000000 0.00000000 0.00000000 8.43100000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 7.68414115 3.84207057 1.42001245 8.42900000 0.00000000 0.00000000 -0.00000000 0.00000000 -Tc 6.28293086 1.92103529 0.71000622 11.32100000 0.00000000 -0.01804377 0.00000000 -0.00000000 -Tc 1.40121028 5.76310586 0.71000622 11.26600000 0.00000000 0.01804377 0.00000000 -0.00000000 -Tc 5.76310586 5.24328086 2.13001867 11.36400000 0.00000000 0.00000000 0.01804377 0.00000000 -Tc 9.60517643 10.12500144 2.13001867 11.28900000 0.00000000 0.00000000 -0.01804377 0.00000000 -12 -Lattice="5.09909891 0.0 0.0 0.0 6.10692477 0.0 0.0 0.0 6.10692373" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-86.7084714 dataset=Alexandria pbc="T T T" -Ti 0.00000000 1.07011753 3.94284376 8.53900000 0.00100000 0.00000000 -0.00681996 -0.00048909 -Ti 0.00000000 5.03680724 2.16407997 8.53900000 0.00100000 0.00000000 0.00681996 0.00048909 -Ti 0.00000000 2.16408034 1.07011734 8.53900000 0.00100000 0.00000000 0.00048909 -0.00681996 -Ti 0.00000000 3.94284443 5.03680639 8.53900000 0.00100000 0.00000000 -0.00048909 0.00681996 -Ti 2.54954946 5.03680724 3.94284376 8.53900000 0.00100000 0.00000000 0.00681996 -0.00048909 -Ti 2.54954946 1.07011753 2.16407997 8.53900000 0.00100000 0.00000000 -0.00681996 0.00048909 -Ti 2.54954946 3.94284443 1.07011734 8.53900000 0.00100000 0.00000000 -0.00048909 -0.00681996 -Ti 2.54954946 2.16408034 5.03680639 8.53900000 0.00100000 0.00000000 0.00048909 0.00681996 -Ga 1.27477473 0.00000000 0.00000000 11.98200000 0.00000000 -0.00000000 -0.00000000 0.00000000 -Ga 3.82432418 0.00000000 0.00000000 11.98200000 0.00000000 -0.00000000 0.00000000 0.00000000 -Co 1.27477473 3.05346239 3.05346187 8.48900000 0.00000000 0.00000000 -0.00000000 0.00000000 -Co 3.82432418 3.05346239 3.05346187 8.48900000 0.00000000 0.00000000 -0.00000000 0.00000000 -18 -Lattice="3.98564204 0.0 0.0 0.0 6.82119521 0.03680802 0.0 0.04261143 11.67417196" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-113.77511681 dataset=Alexandria pbc="T T T" -Er 2.98923153 3.65160950 4.42718629 8.49500000 -0.00000000 0.00000000 0.00299679 0.00072984 -Er 0.99641051 6.60535660 8.30555923 8.47800000 -0.00000000 0.00000000 -0.00328339 0.00142965 -Er 2.98923153 0.25845004 3.40542075 8.47800000 -0.00000000 0.00000000 0.00328339 -0.00142965 -Er 2.98923153 4.53388422 0.94180424 8.47500000 0.00000000 0.00000000 0.00069881 0.00063053 -Er 0.99641051 3.21219714 7.28379369 8.49500000 -0.00000000 0.00000000 -0.00299679 -0.00072984 -Er 0.99641051 2.32992242 10.76917574 8.47500000 0.00000000 0.00000000 -0.00069881 -0.00063053 -P 0.99641051 5.14583182 10.70009971 2.46000000 -0.00000000 0.00000000 -0.00075907 -0.00272303 -P 2.98923153 1.79232004 8.76520340 2.48900000 0.00000000 0.00000000 -0.00270989 0.00062802 -P 2.98923153 5.14597207 6.82914900 2.48200000 0.00000000 0.00000000 -0.00027073 -0.00099940 -P 2.98923153 1.71797482 1.01088027 2.46000000 -0.00000000 0.00000000 0.00075907 0.00272303 -P 0.99641051 1.71783457 4.88183098 2.48200000 0.00000000 0.00000000 0.00027073 0.00099940 -P 0.99641051 5.07148660 2.94577658 2.48900000 0.00000000 0.00000000 0.00270989 -0.00062802 -Pd 0.99641051 6.79853643 1.11103303 8.64800000 0.00000000 0.00000000 0.00250606 0.00069753 -Pd 0.99641051 5.83817761 5.37833814 8.64500000 0.00000000 0.00000000 -0.00281007 0.00089653 -Pd 2.98923153 4.29734442 9.28884827 8.63400000 0.00000000 0.00000000 -0.00160301 -0.00183781 -Pd 2.98923153 1.02562903 6.33264184 8.64500000 0.00000000 0.00000000 0.00281007 -0.00089653 -Pd 0.99641051 2.56646222 2.42213171 8.63400000 0.00000000 0.00000000 0.00160301 0.00183781 -Pd 2.98923153 0.06527021 10.59994695 8.64800000 0.00000000 0.00000000 -0.00250606 -0.00069753 +Lattice="0.0 4.15630667 4.15630667 4.15630667 0.0 4.15630667 4.15630667 4.15630667 0.0" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-49.40190558 stress="-0.05910319873018584 0.0 0.0 0.0 -0.05910319873018584 0.0 0.0 0.0 -0.05910319873018584" free_energy=-49.40190558 dataset=MAD index=325 pbc="T T T" +Bi 4.15630667 4.15630667 4.15630667 -0.00000000 0.00000000 0.00000000 +Bi 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 +Co 6.23446001 6.23446001 6.23446001 -0.00000000 0.00000000 0.00000000 +Co 2.07815334 2.07815334 2.07815334 -0.00000000 0.00000000 0.00000000 +O 6.23446433 4.15630667 4.15630667 -0.00000000 0.00000000 0.00000000 +O 4.15630667 6.23446433 4.15630667 -0.00000000 -0.00000000 0.00000000 +O 4.15630667 4.15630667 6.23446433 0.00000000 0.00000000 -0.00000000 +O 4.15630667 4.15630667 2.07814901 0.00000000 0.00000000 0.00000000 +O 4.15630667 2.07814901 4.15630667 -0.00000000 0.00000000 0.00000000 +O 2.07814901 4.15630667 4.15630667 -0.00000000 0.00000000 0.00000000 18 -Lattice="5.84580351 0.0 0.0 0.0 6.78702398 0.0 0.0 0.0 6.78702398" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-132.75797461 dataset=Alexandria pbc="T T T" -Pm 0.00000000 3.39351199 3.39351199 8.66000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pm 0.00000000 0.00000000 0.00000000 8.66000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pr 2.92290175 4.53414270 1.14063071 8.79800000 0.00000000 0.00000000 0.00181490 0.00181490 -Pr 2.92290175 1.14063071 2.25288128 8.79800000 0.00000000 0.00000000 0.00181490 -0.00181490 -Pr 2.92290175 5.64639327 4.53414270 8.79800000 0.00000000 0.00000000 -0.00181490 0.00181490 -Pr 2.92290175 2.25288128 5.64639327 8.79800000 0.00000000 0.00000000 -0.00181490 -0.00181490 -Pt 0.00000000 0.00000000 3.39351199 8.77500000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 0.00000000 3.39351199 0.00000000 8.77500000 0.00000000 0.00000000 0.00000000 0.00000000 -O 2.92290175 3.39351199 3.39351199 4.97600000 0.00000000 0.00000000 0.00000000 0.00000000 -O 2.92290175 0.00000000 0.00000000 4.97600000 0.00000000 0.00000000 0.00000000 0.00000000 -O 1.44342669 1.00598715 4.39949914 4.99000000 0.00000000 0.00012637 -0.00042818 -0.00042818 -O 1.44342669 5.78103683 2.38752484 4.99000000 0.00000000 0.00012637 0.00042818 0.00042818 -O 1.44342669 2.38752484 1.00598715 4.99000000 0.00000000 0.00012637 0.00042818 -0.00042818 -O 1.44342669 4.39949914 5.78103683 4.99000000 0.00000000 0.00012637 -0.00042818 0.00042818 -O 4.40237682 1.00598715 4.39949914 4.99000000 0.00000000 -0.00012637 -0.00042818 -0.00042818 -O 4.40237682 4.39949914 5.78103683 4.99000000 0.00000000 -0.00012637 -0.00042818 0.00042818 -O 4.40237682 5.78103683 2.38752484 4.99000000 0.00000000 -0.00012637 0.00042818 0.00042818 -O 4.40237682 2.38752484 1.00598715 4.99000000 0.00000000 -0.00012637 0.00042818 -0.00042818 -5 -Lattice="4.87481235 0.0 0.0 0.0 5.15575525 0.0 0.0 0.0 4.87481235" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-22.25704488 dataset=Alexandria pbc="T T T" -Sb 0.00000000 0.00000000 0.00000000 2.66500000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -As 0.00000000 2.57787763 0.00000000 2.62300000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -Ir 0.00000000 0.00000000 2.43740618 8.10400000 -0.00100000 -0.00000000 -0.00000000 -0.00000000 -Ir 2.43740618 0.00000000 0.00000000 8.02100000 0.00100000 -0.00000000 -0.00000000 -0.00000000 -Cu 2.43740618 2.57787763 2.43740618 15.23200000 -0.00000000 0.00000000 0.00000000 0.00000000 -8 -Lattice="4.81712551 0.0 0.0 0.0 4.81712551 0.0 2.40856276 2.40856276 7.88498672" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-46.77045797 dataset=Alexandria pbc="T T T" -Ti 2.40856276 2.40856276 0.00000000 8.81200000 -0.00000000 -0.00000000 0.00000000 0.00000000 -Ti 2.40856276 4.81712551 3.94249336 8.81200000 -0.00000000 -0.00000000 0.00000000 0.00000000 -Ba 0.00000000 0.00000000 0.00000000 8.03500000 0.00000000 -0.00000000 0.00000000 0.00000000 -Ba 4.81712551 2.40856276 3.94249336 8.03500000 0.00000000 -0.00000000 0.00000000 0.00000000 -Fe 2.40785613 1.20428138 1.97124668 12.51100000 0.00000000 0.00101484 0.00000000 0.00000000 -Fe 2.40926938 3.61284413 1.97124668 12.51000000 0.00000000 -0.00101484 0.00000000 -0.00000000 -Fe 3.61284414 4.81783214 5.91374004 13.30800000 0.00000000 -0.00000000 -0.00101484 -0.00000000 -Fe 6.02140689 4.81641889 5.91374004 13.20900000 0.00000000 -0.00000000 0.00101484 0.00000000 -5 -Lattice="5.54285086 0.0 0.0 0.0 5.54285086 0.0 0.0 0.0 5.54285086" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-12.77702598 dataset=Alexandria pbc="T T T" -Cs 0.00000000 0.00000000 0.00000000 6.77000000 -0.07900000 0.00000000 0.00000000 0.00000000 -Re 2.77142543 2.77142543 2.77142543 10.63600000 3.60800000 0.00000000 0.00000000 0.00000000 -Ge 0.00000000 2.77142543 0.00000000 11.98300000 -0.17900000 0.00000000 0.00000000 0.00000000 -Ge 0.00000000 0.00000000 2.77142543 11.94900000 -0.13400000 0.00000000 0.00000000 0.00000000 -Ge 2.77142543 0.00000000 0.00000000 12.41800000 -0.12000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="4.27051281 0.0 0.0 2.1352564 3.69837258 0.0 2.1352564 1.23279086 3.4868591" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-20.19201273 dataset=Alexandria pbc="T T T" -Ag 6.40576921 3.69837258 2.61514433 9.81100000 -0.00000000 0.00000000 0.00000000 -0.00000000 -Ru 0.00000000 0.00000000 0.00000000 12.56800000 -0.00100000 0.00000000 0.00000000 0.00000000 -W 4.27051280 2.46558172 1.74342955 9.79400000 -0.00100000 -0.00000000 -0.00000000 -0.00000000 -19 -Lattice="7.03585343 -0.27152892 1.129784 0.55623101 7.61174982 3.5023162 -0.49080697 0.67500043 8.35570606" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-96.25401099 dataset=Alexandria pbc="T T T" -Cs 0.20737175 1.96444534 2.85243719 6.58300000 0.00300000 0.00035012 0.00013142 0.00026336 -Cs 3.66802902 2.86298353 4.88326010 6.57700000 0.00100000 -0.00368316 0.00061641 0.00008643 -Cs 3.51792672 -0.13576446 0.56489200 6.58300000 0.01300000 -0.00000000 -0.00000000 -0.00000000 -Cs 3.43324845 5.15223780 8.10454616 6.57700000 0.00100000 0.00368316 -0.00061641 -0.00008643 -Cs 6.89390572 6.05077599 10.13536907 6.58300000 0.00300000 -0.00035012 -0.00013142 -0.00026336 -Ho 7.30535594 5.44061095 5.96118781 8.22000000 -0.00900000 -0.00018251 -0.00120916 0.00084601 -Ho -0.20407847 2.57461038 7.02661845 8.22000000 -0.00900000 0.00018251 0.00120916 -0.00084601 -F 6.31545182 0.18415671 1.62566182 5.97200000 0.41200000 -0.00174973 0.00104094 0.00111030 -F 1.20790139 1.54852339 5.67011091 6.08600000 0.02800000 -0.00063468 -0.00112777 0.00220989 -F 1.65430722 4.50601433 3.60086266 6.08600000 0.02800000 -0.00008179 0.00253516 -0.00035293 -F 5.24782939 1.14980404 7.11473563 6.08700000 0.05500000 0.00006884 -0.00367833 0.00099605 -F 5.85386410 5.16485508 4.30555126 6.08700000 0.05500000 0.00094013 0.00209407 -0.00304269 -F 5.98402176 3.64655750 6.50282697 6.10800000 0.02300000 0.00445679 -0.00059954 0.00010458 -F 1.11725571 4.36866383 6.48497929 6.10800000 0.02300000 -0.00445679 0.00059954 -0.00010458 -F 1.85344808 6.86541729 5.87307063 6.08700000 0.05500000 -0.00006884 0.00367833 -0.00099605 -F 1.24741337 2.85036625 8.68225500 6.08700000 0.05500000 -0.00094013 -0.00209407 0.00304269 -F 5.89337608 6.46669794 7.31769535 6.08600000 0.02800000 0.00063468 0.00112777 -0.00220989 -F 5.44697025 3.50920700 9.38694360 6.08600000 0.02800000 0.00008179 -0.00253516 0.00035293 -F 0.78582565 7.83106462 11.36214444 5.97200000 0.41200000 0.00174973 -0.00104094 -0.00111030 -10 -Lattice="3.61614467 0.0 0.0 0.0 3.61614467 0.0 0.0 0.0 18.50333698" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-46.40625833 dataset=Alexandria pbc="T T T" -Y 0.00000000 0.00000000 0.00000000 9.06200000 0.00000000 -0.00000000 -0.00000000 0.00000000 -Sc 0.00000000 0.00000000 3.85790875 9.31900000 -0.00000000 0.00000000 0.00000000 0.00062226 -Sc 0.00000000 0.00000000 7.45798461 9.33000000 0.00000000 0.00000000 -0.00000000 0.00013325 -Sc 0.00000000 0.00000000 11.04535237 9.33000000 0.00000000 -0.00000000 0.00000000 -0.00013325 -Sc 0.00000000 0.00000000 14.64542823 9.31900000 -0.00000000 -0.00000000 -0.00000000 -0.00062226 -Tl 1.80807234 1.80807234 2.04816361 11.35700000 -0.00000000 -0.00000000 0.00000000 -0.00243204 -Tl 1.80807234 1.80807234 5.66129264 11.36400000 0.00000000 -0.00000000 -0.00000000 -0.00592225 -Tl 1.80807234 1.80807234 9.25166849 11.36700000 -0.00000000 -0.00000000 -0.00000000 0.00000000 -Tl 1.80807234 1.80807234 12.84204434 11.36400000 0.00000000 -0.00000000 -0.00000000 0.00592225 -Tl 1.80807234 1.80807234 16.45517337 11.35700000 -0.00000000 -0.00000000 -0.00000000 0.00243204 -7 -Lattice="4.58322115 0.01583156 0.0159831 2.32380108 3.95045748 0.01598285 2.46973682 1.41822234 9.61353677" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-24.2445341 dataset=Alexandria pbc="T T T" -Sn 7.04516723 4.04561806 8.69025303 12.19000000 -0.00000000 -0.02584772 -0.01484438 -0.00774342 -Sn 6.95831029 3.99574058 3.51702438 12.12800000 -0.00000000 -0.01131049 -0.00649445 0.03696376 -Sn 2.33159182 1.33889332 0.95524969 12.19000000 -0.00000000 0.02584772 0.01484438 0.00774342 -Sn 2.41844876 1.38877080 6.12847834 12.12800000 -0.00000000 0.01131049 0.00649445 -0.03696376 -Ag 4.68837953 2.69225569 4.82275136 9.53300000 0.00000000 -0.00000000 -0.00000000 0.00000000 -Ag 4.63151496 2.65960138 2.02854504 9.54300000 0.00000000 0.00034714 0.00019920 -0.03237409 -Ag 4.74524409 2.72491000 7.61695768 9.54300000 0.00000000 -0.00034714 -0.00019920 0.03237409 -8 -Lattice="5.54195325 0.51973962 0.58789914 -0.08864332 5.56556533 0.58789914 -0.08864332 -0.09891637 5.59565532" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-24.55369806 dataset=Alexandria pbc="T T T" -In 2.68233330 2.99319429 3.38572680 11.35800000 0.00000000 -0.00000000 -0.00000000 0.00000000 -Ag 0.00000000 0.00000000 0.00000000 9.48400000 0.00000000 -0.00000000 -0.00000000 0.00000000 -Au 0.83430290 3.05146800 1.31504645 9.62400000 0.00000000 -0.00131888 -0.00027386 -0.00151675 -Au 0.83430290 0.93099194 3.18967995 9.62400000 0.00000000 -0.00131888 -0.00147173 -0.00045776 -Au 4.53036371 2.93492058 5.45640715 9.62400000 0.00000000 0.00131888 0.00027386 0.00151675 -Au 2.42257241 4.82380525 5.45640715 9.62400000 0.00000000 0.00012818 0.00134090 0.00151675 -Au 4.53036371 5.05539664 3.58177365 9.62400000 0.00000000 0.00131888 0.00147173 0.00045776 -Au 2.94209420 1.16258333 1.31504645 9.62400000 0.00000000 -0.00012818 -0.00134090 -0.00151675 -5 -Lattice="5.2145098 0.0 0.0 0.0 5.2145098 0.0 0.0 0.0 3.69107207" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-23.13012985 dataset=Alexandria pbc="T T T" -C 0.00000000 0.00000000 0.00000000 2.31200000 -0.00000000 0.00000000 0.00000000 0.00000000 -Tl 2.60725490 2.60725490 1.84553604 11.33500000 -0.00000000 0.00000000 0.00000000 0.00000000 -Co 0.00000000 0.00000000 1.84553604 8.35700000 0.00000000 0.00000000 0.00000000 0.00000000 -Ca 0.00000000 2.60725490 0.00000000 8.18500000 -0.00000000 0.00000000 0.00000000 0.00000000 -Ca 2.60725490 0.00000000 0.00000000 8.18500000 -0.00000000 0.00000000 0.00000000 0.00000000 -4 -Lattice="5.89450206 0.0 0.0 2.94725103 5.10478853 0.0 2.94725103 1.70159618 4.81284078" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-17.4324747 dataset=Alexandria pbc="T T T" -Eu 8.84175309 5.10478853 3.60963059 15.13500000 6.94600000 -0.00000000 -0.00000000 -0.00000000 -Ca 5.89450206 3.40319236 2.40642039 8.14900000 0.05300000 -0.00000000 -0.00000000 -0.00000000 -Ba 2.94725103 1.70159618 1.20321020 8.00100000 0.03200000 -0.00000000 -0.00000000 -0.00000000 -Ga 0.00000000 0.00000000 0.00000000 11.48500000 -0.02500000 0.00000000 0.00000000 0.00000000 -4 -Lattice="3.63545024 0.02092122 -0.02363503 1.8100441 3.15288384 -0.02363503 1.82242538 1.06216673 6.31625793" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-14.51771432 dataset=Alexandria pbc="T T T" -Cu 1.81697993 1.05899295 1.56724697 15.26700000 0.00000000 -0.00000000 0.00000000 -0.00000000 -Li 5.45093979 3.17697884 4.70174090 2.21000000 0.00000000 -0.00000000 0.00000000 -0.00000000 -Se 5.44800069 3.17526584 0.11708164 3.79300000 0.00000000 0.00355979 0.00207476 -0.00135082 -Se 3.63145351 2.11652511 2.97014224 3.79300000 0.00000000 -0.00355979 -0.00207476 0.00135082 -7 -Lattice="-1.58388148 1.58388148 9.50951477 1.58388148 -1.58388148 9.50951477 1.58388148 1.58388148 -9.50951477" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-25.26467343 dataset=Alexandria pbc="T T T" -Ag 0.00000000 0.00000000 15.55153238 9.51700000 -0.00000000 0.00000000 0.00000000 -0.00355951 -Ag 0.00000000 0.00000000 3.46749716 9.51700000 -0.00000000 -0.00000000 -0.00000000 0.00355951 -Ag 0.00000000 0.00000000 10.85432486 9.44600000 -0.00000000 -0.00000000 -0.00000000 0.00075064 -Ag 0.00000000 0.00000000 8.16470468 9.44600000 -0.00000000 0.00000000 0.00000000 -0.00075064 -C 0.00000000 0.00000000 0.00000000 2.05400000 0.00000000 0.00000000 0.00000000 -0.00000000 -C 0.00000000 0.00000000 13.17049575 2.18100000 0.00000000 0.00000000 0.00000000 -0.00256040 -C 0.00000000 0.00000000 5.84853379 2.18100000 0.00000000 -0.00000000 -0.00000000 0.00256040 +Lattice="4.66408501 0.0 0.0 0.0 4.66408501 0.0 0.0 0.0 9.39613342" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-108.54691353 stress="-0.005119928373379995 -0.0 -0.0 -0.0 -0.005119928373379995 -0.0 -0.0 -0.0 -0.027008303259595287" free_energy=-108.54691353 dataset=MAD index=326 pbc="T T T" +Co 2.33204250 2.33204250 4.69806671 0.00000000 -0.00000000 -0.00000000 +Co 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 +O 0.90774311 3.75634190 1.57753319 0.17481655 -0.17481655 0.25497237 +O 0.90774311 3.75634190 7.81860023 0.17481655 -0.17481655 -0.25497237 +O 3.23978562 3.23978562 6.27559990 0.17481655 0.17481655 0.25497237 +O 3.23978562 3.23978562 3.12053352 0.17481655 0.17481655 -0.25497237 +O 3.75634190 0.90774311 1.57753319 -0.17481655 0.17481655 0.25497237 +O 3.75634190 0.90774311 7.81860023 -0.17481655 0.17481655 -0.25497237 +O 1.42429939 1.42429939 6.27559990 -0.17481655 -0.17481655 0.25497237 +O 1.42429939 1.42429939 3.12053352 -0.17481655 -0.17481655 -0.25497237 +O 0.91391333 3.75017168 4.69806671 0.10076770 -0.10076770 -0.00000000 +O 3.24595583 3.24595583 0.00000000 0.10076770 0.10076770 -0.00000000 +O 3.75017168 0.91391333 4.69806671 -0.10076770 0.10076770 -0.00000000 +O 1.41812918 1.41812918 0.00000000 -0.10076770 -0.10076770 -0.00000000 +Sb 2.33204250 2.33204250 1.57280111 0.00000000 -0.00000000 0.30900913 +Sb 2.33204250 2.33204250 7.82333231 0.00000000 -0.00000000 -0.30900913 +Sb 0.00000000 0.00000000 6.27086782 0.00000000 -0.00000000 0.30900913 +Sb 0.00000000 0.00000000 3.12526560 0.00000000 -0.00000000 -0.30900913 +2 +Lattice="3.15863587 -0.0 0.0 -1.57931793 2.7354589 -0.0 -0.0 -0.0 4.99518833" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-19.88337116 stress="-0.02852792223817226 0.0 -0.0 0.0 -0.02852792223817226 -0.0 -0.0 -0.0 -0.03208620609151758" free_energy=-19.88337116 dataset=MAD index=327 pbc="T T T" +Hf -0.00000001 1.82363928 1.24879708 -0.00000000 0.00000000 -0.00000000 +Hf 1.57931792 0.91181962 3.74639125 0.00000000 -0.00000000 0.00000000 +28 +Lattice="6.74021499 3.89146494 6.40433042 -6.74021499 3.89146494 6.40433042 0.0 -7.78292988 6.40433042" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-113.64402743 stress="-0.011983762851571877 0.0 -0.0 0.0 -0.011983762851571877 -0.0 -0.0 -0.0 -0.01150301895604842" free_energy=-113.64402743 dataset=MAD index=328 pbc="T T T" +Br -2.38698398 -0.07534876 7.95223191 -0.14404603 -0.00335728 0.10697499 +Br -1.25874593 5.75341549 11.15439712 -0.07493050 -0.12306888 0.10697499 +Br -5.61197694 1.78660179 8.05859414 0.06911553 -0.12642616 -0.10697499 +Br -1.25874593 2.02951439 11.26075935 -0.07493050 0.12306888 -0.10697499 +Br -1.12823805 -2.10486315 11.26075935 -0.06911553 -0.12642616 -0.10697499 +Br 4.35323101 3.96681370 8.05859414 -0.14404603 0.00335728 -0.10697499 +Br 2.38698398 0.07534876 11.26075935 0.14404603 0.00335728 -0.10697499 +Br 1.25874593 -5.75341549 8.05859414 0.07493050 0.12306888 -0.10697499 +Br 1.25874593 -2.02951439 7.95223191 0.07493050 -0.12306888 0.10697499 +Br 5.61197694 -1.78660179 11.15439712 -0.06911553 0.12642616 0.10697499 +Br -4.35323101 -3.96681370 11.15439712 0.14404603 -0.00335728 0.10697499 +Br 1.12823805 2.10486315 7.95223191 0.06911553 0.12642616 0.10697499 +Br -1.06728035 -1.84858380 4.80324781 -0.10624808 -0.18402707 -0.00000000 +Br -2.13456071 0.00000000 14.40974345 -0.21249616 0.00000000 -0.00000000 +Br 1.06728035 -1.84858380 14.40974344 0.10624808 -0.18402707 -0.00000000 +Br -1.06728035 1.84858380 4.80324781 -0.10624808 0.18402707 0.00000000 +Br 1.06728035 1.84858380 14.40974345 0.10624808 0.18402707 0.00000000 +Br 2.13456071 0.00000000 4.80324781 0.21249616 0.00000000 -0.00000000 +Cs 2.27551788 -3.84161730 11.20757823 0.00619422 0.01072870 -0.00000000 +Cs -2.18917923 -3.89146494 8.00541302 0.01238844 0.00000000 -0.00000000 +Cs 4.46469711 0.04984764 8.00541302 -0.00619422 0.01072870 -0.00000000 +Cs -4.46469711 -0.04984764 11.20757823 0.00619422 -0.01072870 -0.00000000 +Cs -2.27551788 3.84161730 8.00541302 -0.00619422 -0.01072870 0.00000000 +Cs 2.18917923 3.89146494 11.20757823 -0.01238844 0.00000000 -0.00000000 +Y -0.00000000 0.00000000 6.72117372 0.00000000 0.00000000 0.03369206 +Y 0.00000000 0.00000000 16.32766935 0.00000000 0.00000000 0.03369206 +Y 0.00000000 0.00000000 2.88532191 0.00000000 -0.00000000 -0.03369206 +Y -0.00000000 0.00000000 12.49181754 0.00000000 -0.00000000 -0.03369206 +30 +Lattice="-6.40983252 6.40983252 2.51012222 6.40983252 -6.40983252 2.51012222 6.40983252 6.40983252 -2.51012222" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-225.48213731 stress="-0.038557459975389 -0.0 -0.0 -0.0 -0.038557459975389 0.0 -0.0 0.0 -0.04632055807489162" free_energy=-225.48213731 dataset=MAD index=329 pbc="T T T" +Co 4.51815089 -1.89168163 1.25506108 -0.01192579 -0.01192579 0.00000000 +Co -1.89168163 4.51815089 1.25506108 -0.01192579 -0.01192579 0.00000000 +Co 4.51815089 1.89168163 1.25506108 -0.01192579 0.01192579 0.00000000 +Co -1.89168163 8.30151415 1.25506108 -0.01192579 0.01192579 0.00000000 +Co 8.30151415 -1.89168163 1.25506108 0.01192579 -0.01192579 0.00000000 +Co 1.89168163 4.51815089 1.25506108 0.01192579 -0.01192579 0.00000000 +Co 8.30151415 1.89168163 1.25506108 0.01192579 0.01192579 0.00000000 +Co 1.89168163 8.30151415 1.25506108 0.01192579 0.01192579 0.00000000 +Si 3.88687328 0.00000006 2.51012219 -0.02601399 0.00000000 0.00000000 +Si -0.00000000 3.88687334 2.51012222 0.00000000 -0.02601399 0.00000000 +Si 6.40983252 2.52295918 -0.00000000 0.00000000 0.02601399 0.00000000 +Si 2.52295918 6.40983252 -0.00000000 0.02601399 0.00000000 0.00000000 +Si 7.59313068 -0.00000000 -0.00000000 -0.26205293 0.00000000 -0.00000000 +Si 0.00000000 7.59313068 0.00000000 -0.00000000 -0.26205293 0.00000000 +Si 0.00000000 5.22653436 0.00000000 0.00000000 0.26205293 0.00000000 +Si 5.22653436 0.00000000 -0.00000000 0.26205293 0.00000000 0.00000000 +Si 3.70272654 3.70272654 2.51012222 0.06128818 0.06128818 0.00000000 +Si 3.70272654 -3.70272654 2.51012222 0.06128818 -0.06128818 0.00000000 +Si -3.70272654 3.70272654 2.51012222 -0.06128818 0.06128818 0.00000000 +Si 2.70710598 2.70710598 0.00000000 -0.06128818 -0.06128818 0.00000000 +Si 0.00000000 -0.00000000 3.76819407 0.00000000 0.00000000 0.03510803 +Si -0.00000000 0.00000000 1.25205037 0.00000000 0.00000000 -0.03510803 +Zr 10.29639960 0.00000000 -0.00000000 0.10731723 0.00000000 0.00000000 +Zr 0.00000000 10.29639960 0.00000000 0.00000000 0.10731723 0.00000000 +Zr 0.00000000 2.52326544 0.00000000 0.00000000 -0.10731723 0.00000000 +Zr 2.52326544 0.00000000 -0.00000000 -0.10731723 0.00000000 0.00000000 +Zr 1.76646273 1.76646273 2.51012225 -0.10958646 -0.10958646 -0.00000000 +Zr 1.76646280 -1.76646280 2.51012222 -0.10958646 0.10958646 0.00000000 +Zr -1.76646280 1.76646280 2.51012222 0.10958646 -0.10958646 0.00000000 +Zr 4.64336979 4.64336979 -0.00000003 0.10958646 0.10958646 0.00000000 3 -Lattice="4.368913 0.0 0.0 2.1844565 3.78358964 0.0 2.1844565 1.26119655 3.56720253" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-15.04337509 dataset=Alexandria pbc="T T T" -Br 0.00000000 0.00000000 0.00000000 4.85000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -Se 4.36891300 2.52239309 1.78360126 3.79800000 -0.00000000 -0.00000000 0.00000000 -0.00000000 -Tc 6.55336950 3.78358964 2.67540190 11.25400000 0.00000000 0.00000000 -0.00000000 -0.00000000 -18 -Lattice="6.02676178 0.0 0.00213433 0.0 6.72325484 0.0 -0.73598281 0.0 7.93537937" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-96.37941856 dataset=Alexandria pbc="T T T" -Mn 3.01338089 3.36162742 0.00106716 11.28300000 4.67500000 -0.00000000 -0.00000000 -0.00000000 -Mn -0.36799140 0.00000000 3.96768968 11.28300000 4.67500000 -0.00000000 -0.00000000 -0.00000000 -Pb 5.39326178 2.80506482 5.87788216 11.69200000 0.00500000 0.00025950 0.00081587 0.00312040 -Pb 2.54290668 6.16669224 6.02838839 11.69200000 0.00500000 -0.00025950 0.00081587 -0.00312040 -Pb 2.74787229 0.55656260 1.90912531 11.69200000 0.00500000 0.00025950 -0.00081587 0.00312040 -Pb -0.10248281 3.91819002 2.05963154 11.69200000 0.00500000 -0.00025950 -0.00081587 -0.00312040 -F 4.87752043 6.31627800 2.04430600 6.07600000 0.02100000 0.00312935 0.00579213 -0.00171767 -F 5.00799245 4.69815038 4.42503762 6.07000000 0.02200000 -0.00003099 -0.00206476 -0.00296406 -F 4.15805393 4.22318490 7.48258449 6.07100000 0.02100000 -0.00215261 0.00042564 -0.00342876 -F 3.77811453 0.86155748 4.42368606 6.07100000 0.02100000 0.00215261 0.00042564 0.00342876 -F 2.92817600 1.33652296 7.48123293 6.07000000 0.02200000 0.00003099 -0.00206476 0.00296406 -F 3.79463084 2.95465058 1.92658518 6.07600000 0.02100000 -0.00312935 0.00579213 0.00171767 -F 0.41325854 0.40697684 5.89320770 6.07600000 0.02100000 -0.00312935 -0.00579213 0.00171767 -F 0.28278652 2.02510446 3.51247608 6.07000000 0.02200000 0.00003099 0.00206476 0.00296406 -F 1.13272504 2.50006994 0.45492921 6.07100000 0.02100000 0.00215261 -0.00042564 0.00342876 -F 1.51266444 5.86169736 3.51382764 6.07100000 0.02100000 -0.00215261 -0.00042564 -0.00342876 -F 2.36260297 5.38673188 0.45628077 6.07000000 0.02200000 -0.00003099 0.00206476 -0.00296406 -F 1.49614813 3.76860426 6.01092852 6.07600000 0.02100000 0.00312935 -0.00579213 -0.00171767 -5 -Lattice="4.01726571 0.0 0.0 0.0 4.01726571 0.0 0.0 0.0 4.01726571" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-32.70366067 dataset=Alexandria pbc="T T T" -Be 2.00863286 2.00863286 2.00863286 2.55600000 0.00000000 0.00000000 0.00000000 0.00000000 -B 0.00000000 0.00000000 0.00000000 2.07700000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 0.00000000 2.00863286 0.00000000 13.41500000 -0.00000000 0.00000000 0.00000000 0.00000000 -Rh 0.00000000 0.00000000 2.00863286 13.60600000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 2.00863286 0.00000000 0.00000000 13.20300000 0.00000000 0.00000000 0.00000000 0.00000000 -14 -Lattice="7.44753208 0.01239267 0.00908354 3.83903251 6.38188245 0.00588803 3.838683 2.17715265 5.99917605" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-86.34590446 dataset=Alexandria pbc="T T T" -Mg 13.20694712 7.48440520 5.25143831 6.27900000 0.01100000 0.00656351 0.00314031 0.00240296 -Mg 1.91830249 1.08699769 0.76274023 6.27900000 0.01100000 -0.00653408 -0.00316470 -0.00253563 -Sc 7.56266768 4.28575060 3.00694356 9.35700000 0.06500000 -0.00028158 -0.00005869 0.00043247 -Ti 9.48194140 5.37425252 6.00665467 8.42600000 0.76800000 0.00003294 0.00005974 -0.00005308 -Ti 11.28638677 4.29188402 3.01167545 8.42700000 0.76700000 0.00011251 0.00002853 0.00002246 -Ti 5.64310483 1.09479642 3.00416426 8.42700000 0.76700000 0.00000827 0.00010603 0.00006821 -S 11.19985895 6.34696413 4.45336228 3.77500000 -0.02100000 -0.00110596 -0.00007848 -0.00008882 -S 5.64456493 3.19977529 4.34399503 3.79300000 -0.01800000 0.00089740 -0.00011520 -0.00265103 -S 5.64463053 5.17340380 1.53080034 3.79300000 -0.01800000 0.00083297 -0.00287984 0.00106147 -S 7.33848521 2.18337099 1.53218336 3.79300000 -0.01800000 -0.00149545 0.00121225 0.00083788 -S 9.48052839 3.39798129 4.48329819 3.79300000 -0.01800000 -0.00074876 0.00288807 -0.00099104 -S 7.78675046 6.38803937 4.48193577 3.79300000 -0.01800000 0.00150006 -0.00129892 -0.00089348 -S 3.92536830 2.22444453 1.56086821 3.77500000 -0.02100000 0.00110675 0.00008259 -0.00009474 -S 9.48080178 5.37173024 1.67016552 3.79300000 -0.01800000 -0.00088860 0.00007832 0.00248237 -5 -Lattice="5.20701597 0.0 0.0 0.0 5.20701597 0.0 0.0 0.0 3.23714866" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-26.30469393 dataset=Alexandria pbc="T T T" -P 0.00000000 0.00000000 0.00000000 2.39100000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 0.00000000 2.60350798 0.00000000 3.29600000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 2.60350798 0.00000000 0.00000000 3.29600000 0.00000000 0.00000000 0.00000000 0.00000000 -Os 2.60350798 2.60350798 1.61857433 12.20800000 -0.00000000 0.00000000 0.00000000 0.00000000 -N 0.00000000 0.00000000 1.61857433 3.87800000 0.00000000 0.00000000 0.00000000 0.00000000 -6 -Lattice="0.0 4.48194622 4.48194622 4.48194622 0.0 4.48194622 4.48194622 4.48194622 0.0" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-20.93194845 dataset=Alexandria pbc="T T T" -Li 0.00000000 0.00000000 0.00000000 2.07400000 0.01700000 -0.00000000 0.00000000 0.00000000 -Te 3.36991548 5.59397700 5.59397700 3.28400000 0.00200000 -0.00027191 0.00027191 0.00027191 -Te 5.59397700 5.59397700 3.36991548 3.28400000 0.00200000 0.00027191 0.00027191 -0.00027191 -Te 5.59397700 3.36991548 5.59397700 3.28400000 0.00200000 0.00027191 -0.00027191 0.00027191 -Te 3.36991548 3.36991548 3.36991548 3.28400000 0.00200000 -0.00027191 -0.00027191 -0.00027191 -W 6.72291933 6.72291933 6.72291933 9.66000000 3.29000000 -0.00000000 -0.00000000 -0.00000000 -8 -Lattice="-3.34815149 3.34815149 3.34815149 3.34815149 -3.34815149 3.34815149 3.34815149 3.34815149 -3.34815149" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-50.33421779 dataset=Alexandria pbc="T T T" -Ho 0.00000000 3.34815149 0.00000000 8.57000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -Ho 0.00000000 0.00000000 3.34815149 8.57000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 -Ho 3.34815149 0.00000000 0.00000000 8.57000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 -Cd 0.00000000 0.00000000 0.00000000 10.37300000 -0.00000000 -0.00000000 0.00000000 0.00000000 -Rh 1.67407574 1.67407574 -1.67407574 13.41800000 0.00000000 0.00000000 -0.00000000 0.00000000 -Rh -1.67407574 1.67407574 1.67407574 13.41800000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 1.67407574 -1.67407574 1.67407574 13.41800000 0.00000000 0.00000000 -0.00000000 -0.00000000 -Rh 1.67407574 1.67407574 1.67407574 13.41800000 0.00000000 -0.00000000 0.00000000 -0.00000000 -4 -Lattice="4.39731263 0.0 0.0 2.19865631 3.80818444 0.0 2.19865631 1.26939481 3.59039073" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-23.09978361 dataset=Alexandria pbc="T T T" -Cu 4.39731263 2.53878962 1.79519537 15.33300000 -0.00000000 0.00000000 -0.00000000 0.00000000 -Ir 0.00000000 0.00000000 0.00000000 8.16900000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.59596894 3.80818444 2.69279305 8.18900000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -Se 2.19865631 1.26939481 0.89759768 3.67700000 -0.00000000 0.00000000 -0.00000000 0.00000000 -6 -Lattice="2.86455491 0.76884738 -0.1769356 0.75491316 2.86825857 -0.1769356 -1.98361513 -1.9932814 9.1274721" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-39.86779495 dataset=Alexandria pbc="T T T" -B 0.22449711 0.22559110 4.69225437 1.89300000 0.01100000 -0.00048476 -0.00048713 0.00092741 -B 1.41135583 1.41823345 4.08134653 1.89300000 0.01100000 0.00048476 0.00048713 -0.00092741 -S 0.31681898 0.31836286 6.57053742 3.73000000 -0.04000000 -0.00033260 -0.00033422 -0.00455734 -S 1.31903396 1.32546169 2.20306348 3.73000000 -0.04000000 0.00033260 0.00033422 0.00455734 -Mn -0.82646411 -0.83049151 8.00834085 11.89900000 0.97600000 0.00128458 0.00129084 0.00579699 -Mn 2.46231705 2.47431606 0.76526005 11.89900000 0.97600000 -0.00128458 -0.00129084 -0.00579699 -5 -Lattice="6.22683838 0.0 0.0 0.0 6.22683838 0.0 0.0 0.0 4.08140869" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-17.20957443 dataset=Alexandria pbc="T T T" -I 0.00000000 3.11341919 0.00000000 4.25800000 -0.00400000 0.00000000 0.00000000 0.00000000 -I 3.11341919 0.00000000 0.00000000 4.25800000 -0.00400000 0.00000000 0.00000000 0.00000000 -Mo 3.11341919 3.11341919 2.04070434 10.30400000 4.24900000 0.00000000 0.00000000 0.00000000 -Te 0.00000000 0.00000000 0.00000000 3.17000000 0.00400000 0.00000000 0.00000000 0.00000000 -O 0.00000000 0.00000000 2.04070434 4.97200000 0.00500000 0.00000000 0.00000000 0.00000000 -8 -Lattice="4.20089338 0.0 -1.66081031 0.0 4.71525984 0.0 1.09804989 0.0 8.92421234" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-41.26861675 dataset=Alexandria pbc="T T T" -Sm 1.71535348 1.17881496 4.34027972 9.14700000 0.02900000 -0.00181785 0.00000000 -0.00460007 -Sm 3.58358979 3.53644488 2.92312231 9.14700000 0.02900000 0.00181785 -0.00000000 0.00460007 -Sm 4.78908955 1.17881496 5.97699937 9.04500000 -0.08200000 0.00142048 -0.00000000 0.00359453 -Sm 0.50985372 3.53644488 1.28640266 9.04500000 -0.08200000 -0.00142048 -0.00000000 -0.00359453 -Ga 2.90121777 1.17881496 1.19122848 11.74000000 0.02100000 0.00114550 -0.00000000 0.00289870 -Ga 2.39772550 3.53644488 6.07217355 11.74000000 0.02100000 -0.00114550 0.00000000 -0.00289870 -Co 2.10044669 0.00000000 -0.83040516 8.25100000 1.08600000 0.00000000 -0.00000000 0.00000000 -Co 2.10044669 2.35762992 -0.83040516 8.25100000 1.08600000 0.00000000 -0.00000000 0.00000000 +Lattice="0.0 2.72210671 2.72210671 2.72210671 0.0 2.72210671 2.72210671 2.72210671 0.0" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-16.45867133 stress="-0.035872273358540326 0.0 -0.0 0.0 -0.035872273358540326 -0.0 -0.0 -0.0 -0.035872273358540326" free_energy=-16.45867133 dataset=MAD index=330 pbc="T T T" +Bi 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 +O 4.08316006 4.08316006 4.08316006 0.00000000 -0.00000000 -0.00000000 +O 1.36105335 1.36105335 1.36105335 -0.00000000 0.00000000 0.00000000 20 -Lattice="8.77599711 0.21236638 -1.36999293 -1.63211655 8.62550856 -1.36999302 0.17166034 0.21236625 8.88062602" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-57.13045024 dataset=Alexandria pbc="T T T" -Tl 6.45903847 2.22548228 0.70126944 11.15700000 -0.00000000 0.00319892 0.00075934 -0.00125489 -Tl 6.48242893 2.26818545 5.45262688 11.15700000 -0.00000000 0.00122345 -0.00328702 -0.00028825 -Tl 6.71557047 5.22087194 3.09425075 11.18700000 -0.00000000 -0.00327466 -0.00156209 0.00241503 -Tl 3.62739676 1.38941230 3.03579472 11.18700000 -0.00000000 -0.00223275 0.00352937 0.00124671 -Tl 5.51895989 6.81387902 -0.09912746 11.15700000 -0.00000000 -0.00088533 0.00050718 -0.00336799 -Tl 3.09351281 3.83806478 0.06293765 11.18700000 -0.00000000 0.00190702 -0.00144326 0.00364364 -Tl 4.22202809 5.21217641 6.07770242 11.18700000 -0.00000000 -0.00190702 0.00144326 -0.00364364 -Tl 1.79658101 2.23636217 6.23976753 11.15700000 -0.00000000 0.00088533 -0.00050718 0.00336799 -Tl 3.68814414 7.66082889 3.10484535 11.18700000 -0.00000000 0.00223275 -0.00352937 -0.00124671 -Tl 0.59997043 3.82936925 3.04638932 11.18700000 -0.00000000 0.00327466 0.00156209 -0.00241503 -Tl 0.83311197 6.78205574 0.68801319 11.15700000 -0.00000000 -0.00122345 0.00328702 0.00028825 -Tl 0.85650243 6.82475891 5.43937063 11.15700000 -0.00000000 -0.00319892 -0.00075934 0.00125489 -Hg 0.00000000 0.00000000 0.00000000 10.43200000 -0.00000000 -0.00000000 0.00000000 -0.00000000 -Sb 3.15884721 0.58019611 -0.08814678 2.38300000 0.00000000 -0.00203918 0.00218651 0.00316167 -Sb 7.41880122 5.83995558 6.21883158 2.38300000 0.00000000 -0.00355843 0.00153550 -0.00197866 -Sb 6.84480202 8.47821588 3.01431596 2.38300000 0.00000000 -0.00155925 -0.00315746 0.00255626 -Sb 3.65777045 4.52512060 3.07032003 2.39600000 -0.00000000 -0.00000000 0.00000000 -0.00000000 -Sb 0.47073888 0.57202531 3.12632411 2.38300000 0.00000000 0.00155925 0.00315746 -0.00255626 -Sb -0.10326032 3.21028561 -0.07819151 2.38300000 0.00000000 0.00355843 -0.00153550 0.00197866 -Sb 4.15669369 8.47004508 6.22878685 2.38300000 0.00000000 0.00203918 -0.00218651 -0.00316167 -3 -Lattice="4.06006821 0.0 0.0 -2.03003411 3.51612221 0.0 0.0 0.0 2.6272694" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-27.16558926 dataset=Alexandria pbc="T T T" -Cr 0.00000000 0.00000000 0.43752143 10.93000000 -0.89800000 0.00000000 0.00000000 0.00273243 -Ir -0.00000002 2.34408149 1.75164875 8.45800000 0.15300000 -0.00000000 -0.00000000 -0.00205424 -Fe 2.03003412 1.17204072 0.43805871 12.88000000 1.79200000 -0.00000000 -0.00000000 -0.00067820 -80 -Lattice="17.89381651 0.0 0.0 -5.96460551 16.870452 -0.0 -5.96460551 -8.435226 14.61024" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-224.81796626 dataset=Alexandria pbc="T T T" -Ca 10.43805963 5.27201625 1.82628000 8.10100000 0.00000000 0.00000000 0.00000000 0.00000000 -Ca 10.43805963 11.59843575 1.82628000 8.10100000 0.00000000 0.00000000 0.00000000 0.00000000 -Ca -1.49115139 7.38082275 9.13140000 8.10100000 0.00000000 0.00000000 0.00000000 -0.00000000 -Ca 1.49115137 -1.05440325 5.47884000 8.10100000 0.00000000 0.00000000 0.00000000 0.00000000 -Ca 13.42036238 0.00000000 3.65256000 8.10100000 0.00000000 0.00000000 0.00000000 -0.00000000 -Ca 1.49115137 8.43522600 3.65256000 8.10100000 0.00000000 0.00000000 0.00000000 -0.00000000 -Ca 4.47345412 0.00000000 10.95768000 8.10100000 0.00000000 0.00000000 0.00000000 -0.00000000 -Ca -7.45575689 8.43522600 10.95768000 8.10100000 0.00000000 0.00000000 0.00000000 -0.00000000 -Ca 4.47345412 9.48962925 9.13140000 8.10100000 0.00000000 0.00000000 0.00000000 -0.00000000 -Ca 7.45575687 1.05440325 5.47884000 8.10100000 0.00000000 0.00000000 0.00000000 -0.00000000 -Ca -4.47345414 -3.16320975 12.78396000 8.10100000 0.00000000 0.00000000 0.00000000 -0.00000000 -Ca -4.47345414 3.16320975 12.78396000 8.10100000 0.00000000 0.00000000 0.00000000 -0.00000000 -K -1.49115138 4.21761300 3.65256000 7.53300000 -0.00000000 0.00000000 0.00000000 -0.00000000 -K -2.98230276 8.43522600 0.00000000 7.55900000 -0.00000000 0.00000000 0.00000000 0.00000000 -K 0.00000000 0.00000000 0.00000000 7.55900000 -0.00000000 0.00000000 0.00000000 0.00000000 -K 4.47345412 3.16320975 1.82628000 7.53300000 -0.00000000 0.00000000 0.00000000 0.00000000 -K 5.96460550 -4.21761300 7.30512000 7.55900000 -0.00000000 0.00000000 0.00000000 0.00000000 -K 5.96460550 8.43522600 0.00000000 7.55900000 -0.00000000 0.00000000 0.00000000 0.00000000 -K -4.47345414 9.48962925 5.47884000 7.53300000 -0.00000000 0.00000000 0.00000000 -0.00000000 -K 7.45575687 -5.27201625 12.78396000 7.53300000 -0.00000000 0.00000000 0.00000000 -0.00000000 -K 7.45575687 7.38082275 5.47884000 7.53300000 -0.00000000 0.00000000 0.00000000 -0.00000000 -K 1.49115137 -4.21761300 10.95768000 7.53300000 -0.00000000 0.00000000 0.00000000 -0.00000000 -K 4.47345412 12.65283900 3.65256000 7.53300000 -0.00000000 0.00000000 0.00000000 0.00000000 -K 2.98230275 4.21761300 7.30512000 7.55900000 -0.00000000 0.00000000 0.00000000 0.00000000 -K 8.94690826 0.00000000 0.00000000 7.55900000 -0.00000000 0.00000000 0.00000000 0.00000000 -K -2.98230276 -4.21761300 7.30512000 7.55900000 -0.00000000 0.00000000 0.00000000 0.00000000 -K -1.49115138 1.05440325 9.13140000 7.53300000 -0.00000000 0.00000000 0.00000000 -0.00000000 -K -1.49115138 13.70724225 1.82628000 7.53300000 -0.00000000 0.00000000 0.00000000 -0.00000000 -K -5.96460551 4.21761300 7.30512000 7.55900000 -0.00000000 0.00000000 0.00000000 -0.00000000 -K 10.43805963 -1.05440325 9.13140000 7.53300000 -0.00000000 0.00000000 0.00000000 -0.00000000 -K 1.49115136 5.27201625 12.78396000 7.53300000 -0.00000000 0.00000000 0.00000000 0.00000000 -K 7.45575687 4.21761300 10.95768000 7.53300000 -0.00000000 0.00000000 0.00000000 0.00000000 -I 4.02349860 -5.13157767 14.20579408 4.32800000 0.00000000 -0.00169874 -0.00014997 -0.00178184 -I 1.94110672 5.51917672 4.24185366 4.32800000 0.00000000 0.00169874 -0.00161811 -0.00076104 -I -3.72995675 2.07215063 5.70352898 4.32800000 0.00000000 0.00081793 -0.00016144 0.00232123 -I 6.71225950 0.31428733 2.65882042 4.32800000 0.00000000 -0.00081793 -0.00209096 -0.00102080 -I 0.21465863 4.90878496 9.31115709 4.32800000 0.00000000 -0.00042485 -0.00236891 -0.00053939 -I -4.55649415 10.81419524 2.00603709 4.32800000 0.00000000 0.00209181 0.00119019 -0.00053939 -I -2.23464889 10.19308939 8.36234926 4.32800000 0.00000000 -0.00081793 0.00192952 0.00130043 -I 2.23464881 -0.31428750 2.65882042 4.32800000 0.00000000 0.00081793 0.00209096 -0.00102080 -I 8.73224967 -4.90878513 9.31115709 4.32800000 0.00000000 0.00042485 0.00236891 -0.00053939 -I 7.53879671 6.05625676 2.00603709 4.32800000 0.00000000 -0.00209181 -0.00119019 -0.00053939 -I 10.88801515 6.21969761 4.64629958 4.32800000 0.00000000 0.00169874 0.00146814 0.00102080 -I 4.92340946 5.13157767 14.20579408 4.32800000 0.00000000 0.00169874 0.00014997 -0.00178184 -I -3.19696128 6.30047797 6.90067408 4.32800000 0.00000000 0.00042485 -0.00165158 -0.00178184 -I -1.57419140 -2.92676370 13.55301074 4.32800000 0.00000000 0.00209181 -0.00012797 -0.00130043 -I 9.98810428 10.65075439 4.64629958 4.32800000 0.00000000 -0.00169874 -0.00146814 0.00102080 -I 4.92340947 -2.91604928 10.36838634 4.32800000 0.00000000 0.00169874 -0.00161811 0.00076104 -I 15.12617239 1.39169310 1.60159102 4.32800000 0.00000000 -0.00042485 0.00071733 -0.00232123 -I 4.39041411 8.98302046 3.06326634 4.32800000 0.00000000 0.00209181 -0.00106222 0.00076104 -I 12.67686488 -2.07215080 5.70352898 4.32800000 0.00000000 -0.00081793 0.00016144 0.00232123 -I -1.40811137 7.88743154 3.06326634 4.32800000 0.00000000 -0.00209181 0.00106222 0.00076104 -I 0.21465851 -7.04353307 13.00864898 4.32800000 0.00000000 -0.00042485 0.00071733 0.00232123 -I 5.21695156 6.67736278 8.36234926 4.32800000 0.00000000 0.00081793 -0.00192952 0.00130043 -I 6.17926407 10.56997386 6.90067408 4.32800000 0.00000000 -0.00042485 0.00165158 -0.00178184 -I 13.33732255 5.50846230 1.05722926 4.32800000 0.00000000 0.00209181 -0.00012797 0.00130043 -I 0.74765393 1.75786322 6.24789074 4.32800000 0.00000000 -0.00081793 0.00192952 -0.00130043 -I -0.21465858 -2.13474786 7.70956592 4.32800000 0.00000000 0.00042485 -0.00165158 0.00178184 -I -7.37271706 2.92676370 13.55301074 4.32800000 0.00000000 -0.00209181 0.00012797 -0.00130043 -I -6.71225939 10.50737680 8.90671102 4.32800000 0.00000000 0.00081793 -0.00016144 -0.00232123 -I 5.74994698 15.47875907 1.60159102 4.32800000 0.00000000 0.00042485 -0.00071733 -0.00232123 -I 7.37271686 0.54779446 11.54697366 4.32800000 0.00000000 0.00209181 -0.00106222 -0.00076104 -I 1.57419138 -0.54779446 11.54697366 4.32800000 0.00000000 -0.00209181 0.00106222 -0.00076104 -I 1.04119602 11.35127528 4.24185366 4.32800000 0.00000000 -0.00169874 0.00161811 -0.00076104 -I -9.16156690 7.04353290 13.00864898 4.32800000 0.00000000 0.00042485 -0.00071733 0.00232123 -I -4.02349879 -2.21552839 9.96394042 4.32800000 0.00000000 0.00169874 0.00146814 -0.00102080 -I 9.16156677 2.13474803 7.70956592 4.32800000 0.00000000 -0.00042485 0.00165158 0.00178184 -I 1.04119603 3.30364833 0.40444592 4.32800000 0.00000000 -0.00169874 -0.00014997 0.00178184 -I 7.53879689 11.36198970 1.05722926 4.32800000 0.00000000 -0.00209181 0.00012797 0.00130043 -I -2.76764418 13.34401113 5.29908291 4.32800000 0.00000000 -0.00042485 -0.00236891 0.00053939 -I -1.57419122 2.37896924 12.60420291 4.32800000 0.00000000 0.00209181 0.00119019 0.00053939 -I -4.92340966 2.21552839 9.96394042 4.32800000 0.00000000 -0.00169874 -0.00146814 -0.00102080 -I 3.72995668 8.74951350 11.95141958 4.32800000 0.00000000 -0.00081793 -0.00209096 0.00102080 -I 8.19925438 -1.75786339 6.24789074 4.32800000 0.00000000 0.00081793 -0.00192952 -0.00130043 -I -0.74765401 8.12093867 11.95141958 4.32800000 0.00000000 0.00081793 0.00209096 0.00102080 -I 10.52109964 -2.37896924 12.60420291 4.32800000 0.00000000 -0.00209181 -0.00119019 0.00053939 -I 5.74994686 3.52644104 5.29908291 4.32800000 0.00000000 0.00042485 0.00236891 0.00053939 -I 9.69456224 6.36307537 8.90671102 4.32800000 0.00000000 -0.00081793 0.00016144 -0.00232123 -I 4.02349877 2.91604928 10.36838634 4.32800000 0.00000000 -0.00169874 0.00161811 0.00076104 -I 1.94110689 13.56680367 0.40444592 4.32800000 0.00000000 0.00169874 0.00014997 0.00178184 -6 -Lattice="3.22090984 -0.0006154 0.00011934 0.00061536 3.22090984 0.00011936 -0.00048701 -0.00048598 9.86712893" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-70.26436319 dataset=Alexandria pbc="T T T" -Ta 1.61024945 1.60963498 8.30095147 8.87000000 0.00000000 0.00000018 0.00000018 -0.00364976 -Ta 1.61078874 1.61017348 1.56641616 8.87000000 0.00000000 -0.00000018 -0.00000018 0.00364976 -Ta 3.22109128 3.21986124 6.51905096 8.92300000 0.00000000 -0.00000071 -0.00000071 0.01438788 -Ta -0.00005309 -0.00005278 3.34831667 8.92300000 0.00000000 0.00000071 0.00000071 -0.01438788 -Tc 0.00000000 0.00000000 0.00000000 11.50800000 -0.00000000 0.00000000 0.00000000 0.00000000 -Mo 1.61051909 1.60990423 4.93368382 10.83100000 0.00000000 0.00000000 0.00000000 0.00000000 -12 -Lattice="4.70265417 0.00382964 -1.44691568 -0.98415144 8.33503853 -3.17617848 0.18998973 -1.38667222 8.97920244" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-54.12282973 dataset=Alexandria pbc="T T T" -Y 0.97199724 6.15565352 3.17559326 8.99300000 0.00000000 -0.00235696 -0.00320062 -0.00766887 -Y 2.57821443 5.14574656 0.02776531 9.03500000 0.00000000 -0.00056207 -0.00076325 -0.00182880 -Y -0.49207572 4.16751927 -1.58808924 9.04600000 0.00000000 -0.00000000 0.00000000 0.00000000 -Y 1.33027803 1.80644939 4.32834297 9.03500000 0.00000000 0.00056207 0.00076325 0.00182880 -Y 2.93649522 0.79654243 1.18051502 8.99300000 0.00000000 0.00235696 0.00320062 0.00766887 -Pb 0.00000000 0.00000000 0.00000000 12.03000000 0.00000000 -0.00000000 0.00000000 0.00000000 -Tl 0.44768934 3.11328372 1.46370181 11.30500000 -0.00000000 0.00067218 0.00067680 0.00218645 -Tl -0.02642993 7.13023866 -0.06706780 11.30500000 -0.00000000 0.00062415 0.00108355 0.00203145 -Tl 2.08227552 2.28058358 -1.59177520 11.32600000 -0.00000000 0.00000088 -0.00000743 0.00000283 -Tl 1.82621694 4.67161237 5.94788348 11.32600000 -0.00000000 -0.00000088 0.00000743 -0.00000283 -Tl 3.93492239 -0.17804271 4.42317608 11.30500000 -0.00000000 -0.00062415 -0.00108355 -0.00203145 -Tl 3.46080312 3.83891223 2.89240647 11.30500000 -0.00000000 -0.00067218 -0.00067680 -0.00218645 -4 -Lattice="0.0 3.36140993 3.36140993 3.36140993 0.0 3.36140993 3.36140993 3.36140993 0.0" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-11.76197522 dataset=Alexandria pbc="T T T" -As 3.36140993 3.36140993 3.36140993 2.68800000 0.05200000 0.00000000 0.00000000 0.00000000 -Co 0.00000000 0.00000000 0.00000000 7.84900000 1.65100000 0.00000000 0.00000000 0.00000000 -Cd 1.68070497 1.68070497 1.68070497 10.30900000 -0.01200000 0.00000000 0.00000000 0.00000000 -Cd 5.04211490 5.04211490 5.04211490 10.30900000 -0.01200000 -0.00000000 -0.00000000 -0.00000000 -10 -Lattice="8.04079765 0.0 0.0 0.0 8.04079765 0.0 4.02039882 4.02039882 6.63530139" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-35.81576368 dataset=Alexandria pbc="T T T" -Cs 8.04079765 4.02039882 3.31765070 6.55100000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -Cs 4.02039882 8.04079765 3.31765070 6.55100000 0.00000000 -0.00000000 -0.00000000 0.00000000 -Br 4.02039882 4.02039882 2.69191616 4.88000000 -0.00500000 -0.00000000 -0.00000000 0.00038360 -Br 8.04079765 8.04079765 3.94338523 4.88000000 -0.00500000 -0.00000000 -0.00000000 -0.00038360 -Br 2.11769651 2.11769651 0.00000000 4.88000000 0.00900000 0.00816999 0.00816999 0.00000000 -Br 5.92310114 5.92310114 0.00000000 4.88000000 0.00900000 -0.00816999 -0.00816999 0.00000000 -Br 5.92310114 2.11769651 0.00000000 4.86800000 0.00400000 -0.00816999 0.00816999 -0.00000000 -Br 2.11769651 5.92310114 0.00000000 4.86800000 0.00400000 0.00816999 -0.00816999 0.00000000 -Bi 0.00000000 0.00000000 0.00000000 3.48300000 0.26200000 -0.00000000 -0.00000000 0.00000000 -Zr 4.02039883 4.02039883 0.00000000 9.79800000 0.42400000 -0.00000000 -0.00000000 0.00000000 -4 -Lattice="2.84747603 0.00598528 0.0 -1.02461006 2.65675174 0.0 0.0 0.0 8.44127566" Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1:forces:R:3 subset=3D energy=-38.46804871 dataset=Alexandria pbc="T T T" -Cr 0.00000000 0.00000000 0.09677095 10.78100000 -0.00000000 0.00000000 0.00000000 -0.00074736 -Cr 0.00000000 0.00000000 4.12386688 10.78100000 -0.00000000 0.00000000 0.00000000 0.00074736 -Ta 0.91143299 1.33136851 2.11031892 9.01300000 0.00000000 0.00000000 0.00000000 -0.00000000 -Zr 0.91143299 1.33136851 6.33095674 10.33500000 0.00000000 -0.00000000 0.00000000 0.00000000 -16 -Lattice="5.634475 -0.14529715 0.0 -0.16542444 5.63392 0.0 0.0 0.0 8.10140339" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-80.63429504 dataset=Alexandria pbc="T T T" -In -0.08581253 5.55459198 2.12092724 0.00072623 -0.00072364 0.00314462 -In 4.00646109 1.47691130 0.00000000 0.00152486 -0.00151943 0.00000000 -In -0.08581253 5.55459198 5.98047615 0.00072623 -0.00072364 -0.00314462 -Pd 2.87019344 -0.05273322 2.02302615 -0.00052918 0.00118693 0.00025684 -Pd 2.70173404 2.77698573 2.02378055 0.00000992 -0.00000988 0.00122849 -Pd 5.53203673 2.61863611 2.02302615 -0.00118881 0.00052494 0.00025684 -Pd 4.15193297 4.26335566 0.00000000 0.00275605 -0.00040697 0.00000000 -Pd 1.22055419 1.32148625 0.00000000 0.00041681 -0.00275458 0.00000000 -Pd 1.33059025 4.14324006 0.00000000 0.00075077 -0.00074809 0.00000000 -Pd 2.87019344 -0.05273322 6.07837724 -0.00052918 0.00118693 -0.00025684 -Pd 2.70173404 2.77698573 6.07762284 0.00000992 -0.00000988 -0.00122849 -Pd 5.53203673 2.61863611 6.07837724 -0.00118881 0.00052494 -0.00025684 -Pd 4.17943393 1.30455528 4.05070169 0.00158098 -0.00157535 0.00000000 -Pd 4.09553417 4.08067878 4.05070169 0.00011897 0.00505371 0.00000000 -Pd 1.40302843 1.37853727 4.05070169 -0.00505326 -0.00013702 0.00000000 -Pd 1.32856609 4.14525700 4.05070169 -0.00013152 0.00013105 0.00000000 -12 -Lattice="5.77349435 -1.1025232 0.0 -2.59433055 6.41881492 0.0 0.0 0.0 10.68228016" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-29.20981992 dataset=Alexandria pbc="T T T" -Ca 3.00745622 2.53509668 2.67057004 0.00053683 -0.00240946 0.00000000 -Ca 0.17170758 2.78119504 8.01171012 -0.00053683 0.00240946 0.00000000 -Tl 4.28543022 -0.69052925 2.67057004 0.00272247 -0.00043400 0.00000000 -Tl -1.10626642 6.00682097 8.01171012 -0.00272247 0.00043400 -0.00000000 -Tl 1.41808674 -0.17693606 4.45573277 -0.00251778 -0.00202887 0.00050011 -Tl 1.76107706 5.49322778 9.79687285 0.00251778 0.00202887 0.00050011 -Tl 1.76107706 5.49322778 6.22654739 0.00251778 0.00202887 -0.00050011 -Tl 1.41808674 -0.17693606 0.88540731 -0.00251778 -0.00202887 -0.00050011 -Tl 0.12638241 3.03840472 4.44340788 0.00056287 -0.00199829 0.00341742 -Tl 3.05278139 2.27788700 9.78454796 -0.00056287 0.00199829 0.00341742 -Tl 3.05278139 2.27788700 6.23887228 -0.00056287 0.00199829 -0.00341742 -Tl 0.12638241 3.03840472 0.89773220 0.00056287 -0.00199829 -0.00341742 -10 -Lattice="4.89819339 0.0 0.0 0.0 6.41104656 -0.20844167 -2.4490967 -2.37658295 7.88358925" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-19.49267324 dataset=Alexandria pbc="T T T" -Dy 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -Dy 2.44909667 0.82481149 4.64494861 -0.00000000 0.00159042 0.01054946 -Dy 0.00000002 3.20965212 3.03019897 0.00000000 -0.00159042 -0.01054946 -Hg 0.00000000 3.20552328 -0.10422083 -0.00000000 0.00000000 -0.00000000 -Hg 2.44909427 4.05755553 4.60811135 0.00000000 -0.00625573 -0.00078565 -Hg 0.00000242 -0.02309192 3.06703623 -0.00000000 0.00625573 0.00078565 -Hg 2.44909422 1.73419759 1.48770461 -0.00000000 -0.00409378 0.01189165 -Hg 0.00000247 2.30026602 6.18744297 0.00000000 0.00409378 -0.01189165 -Hg 2.44909914 4.96085135 1.47252580 0.00000000 0.01260325 -0.00482026 -Hg -0.00000245 -0.92638774 6.20262178 -0.00000000 -0.01260325 0.00482026 -11 -Lattice="7.75751015 -0.0 -0.03729881 3.87875508 6.68717629 -0.01864941 2.62545504 -0.0 7.26939903" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-58.92716202 dataset=Alexandria pbc="T T T" -Nd 5.19148260 0.00000000 3.61605011 0.00000000 0.00000000 -0.00000000 -Nd 3.87875120 2.20090927 -0.01864939 -0.00000000 -0.00026346 -0.00000000 -Nd 7.75751403 4.48626702 -0.03729883 0.00000000 0.00026346 0.00000000 -Nd 5.19147876 4.42798968 3.61605013 -0.00000000 -0.00318727 -0.00000000 -Nd 9.07024151 2.25918661 3.59740068 0.00000000 0.00318727 0.00000000 -Te 7.87397305 0.00000000 5.46652442 -0.00554658 0.00000000 -0.00283156 -Te 6.38774722 6.68717629 1.74692639 0.00554658 -0.00000000 0.00283156 -Te 7.74217585 4.52762165 5.47803847 0.00133913 -0.00375042 -0.00531394 -Te 10.39829950 4.52762165 1.71676293 -0.00133913 -0.00375042 0.00531394 -Te 6.51954442 2.15955464 1.73541234 -0.00133913 0.00375042 0.00531394 -Te 3.86342077 2.15955464 5.49668788 0.00133913 0.00375042 -0.00531394 -6 -Lattice="2.60588166 0.0 0.0 -1.30294083 2.25675972 0.0 0.0 0.0 13.89583434" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-45.56112852 dataset=Alexandria pbc="T T T" -V 1.30294084 0.75225323 11.59458690 0.00000000 0.00000000 0.02863822 -V 0.00000000 0.00000000 9.27211038 -0.00000000 0.00000000 0.00217934 -V 1.30294084 0.75225323 6.94791717 0.00000000 -0.00000000 0.00000000 -V 0.00000000 0.00000000 4.62372396 -0.00000000 0.00000000 -0.00217934 -V 1.30294084 0.75225323 2.30124744 -0.00000000 -0.00000000 -0.02863822 -Zn 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -14 -Lattice="5.49069796 -0.0 -0.0 -1.83023265 6.9153161 3.5e-07 -1.83023265 -3.45765835 5.98883924" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-81.70039925 dataset=Alexandria pbc="T T T" -Ti -2.19591119 1.21812485 5.32656307 0.00266480 0.00381977 0.00080421 -Ti -0.36567858 -1.76434358 4.38048506 0.00266480 -0.00260635 0.00290592 -Ti 1.46454860 0.54621823 2.27063064 0.00266480 -0.00121342 -0.00371013 -Ti 4.02614385 2.23953290 0.66227652 -0.00266480 -0.00381977 -0.00080421 -Ti 2.19591124 5.22200133 1.60835453 -0.00266480 0.00260635 -0.00290592 -Ti 0.36568406 2.91143952 3.71820895 -0.00266480 0.00121342 0.00371013 -Al 2.74534898 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -Al 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -Al 2.98125640 2.85747844 3.08325231 -0.00132587 -0.00110201 -0.00334729 -Al 1.15102376 2.81640209 0.93302305 -0.00132587 0.00344985 0.00071928 -Al -0.67920892 4.69909342 1.97256452 -0.00132587 -0.00234784 0.00262801 -Al -1.15102374 0.60017931 2.90558728 0.00132587 0.00110201 0.00334729 -Al 0.67920890 0.64125566 5.05581654 0.00132587 -0.00344985 -0.00071928 -Al 2.50944158 -1.24143567 4.01627507 0.00132587 0.00234784 -0.00262801 -11 -Lattice="4.81156755 0.0 -0.73260233 2.40578378 5.10151834 -0.36630116 1.01391037 -0.0 4.73395212" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-89.50290827 dataset=Alexandria pbc="T T T" -Ta 6.83410443 5.10151834 2.73370774 -0.01048847 0.00000000 -0.03298193 -Ta 1.39715727 0.00000000 0.90134089 0.01048847 -0.00000000 0.03298193 -Ta 4.40970111 3.42029797 2.97534127 -0.00881397 -0.00447156 0.00593897 -Ta 6.22734437 3.42029797 0.29340620 0.00881397 -0.00447156 -0.00593897 -Ta 3.82156059 1.68122037 0.65970736 0.00881397 0.00447156 -0.00593897 -Ta 2.00391733 1.68122037 3.34164243 -0.00881397 0.00447156 0.00593897 -H 2.91273896 0.00000000 2.00067489 -0.00000000 0.00000000 -0.00000000 -H 2.40578140 2.51768077 -0.36630080 0.00000000 0.00900601 -0.00000000 -H 5.82548030 2.58383757 4.00134943 -0.00000000 -0.00900601 0.00000000 -H 2.91273653 4.11464130 2.00067527 0.00000000 0.00634182 -0.00000000 -H 5.31852517 0.98687704 1.63437336 -0.00000000 -0.00634182 0.00000000 -14 -Lattice="7.57553566 -0.0 0.0 -0.0 6.84923499 0.33228033 -3.78776783 -0.64291816 8.19911713" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-60.25285284 dataset=Alexandria pbc="T T T" -Nd 1.06831325 3.38347386 1.64553494 -0.00556686 0.00714838 -0.01049418 -Nd -2.71945458 6.24746046 7.05200269 -0.00556686 -0.00714838 0.01049418 -Nd -0.36330137 4.63732133 4.71250108 0.00022595 -0.00456221 0.01061269 -Nd 3.42446639 4.99361300 3.98503655 0.00022595 0.00456221 -0.01061269 -Nd 4.15106920 1.56899550 3.81889638 -0.00022595 0.00456221 -0.01061269 -Nd 0.36330144 1.21270383 4.54636091 -0.00022595 -0.00456221 0.01061269 -Nd 6.50722241 -0.04114363 1.47939477 0.00556686 0.00714838 -0.01049418 -Nd 2.71945458 2.82284297 6.88586252 0.00556686 -0.00714838 0.01049418 -Nd 3.70846864 1.71230875 0.08307008 -0.01218626 0.00000000 -0.00000000 -Nd 0.07929919 4.49400808 8.44832738 0.01218626 -0.00000000 0.00000000 -Ag -1.92351509 2.78231961 6.49615990 -0.01082905 0.00494931 -0.00025653 -Ag 1.86425274 -0.00062027 1.86909740 -0.01082905 -0.00494931 0.00025653 -Ag 5.71128292 3.42399722 2.03523756 0.01082905 -0.00494931 0.00025653 -Ag 1.92351509 6.20693710 6.66230006 0.01082905 0.00494931 -0.00025653 -12 -Lattice="6.94051645 -0.0 -0.0 -3.47025822 5.98395184 -0.53000549 0.0 -2.43213048 18.03855268" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-20.68863698 dataset=Alexandria pbc="T T T" -Ba -0.00000350 1.05212130 11.93023442 0.00000000 -0.00003476 0.00033576 -Ba 3.47026173 2.49970006 5.57831277 -0.00000000 0.00003476 -0.00033576 -Ba 0.00000344 0.34606026 3.94249074 -0.00000000 -0.00159124 -0.00041632 -Ba 3.47025479 3.20576110 13.56605645 0.00000000 0.00159124 0.00041632 -Ba 3.47026170 2.11278812 1.18409215 0.00000000 0.00096174 0.00087619 -Ba 3.47025822 -1.21606524 9.01927634 0.00000000 -0.00000000 0.00000000 -Ba -0.00000347 1.43903324 16.32445504 -0.00000000 -0.00096174 -0.00087619 -Sr -0.00000350 0.69204710 7.87898194 0.00000000 0.00122039 0.00266429 -Sr 3.47026173 2.85977426 9.62956525 -0.00000000 -0.00122039 -0.00266429 -Sr 0.00000344 4.25830384 2.71486697 0.00000000 0.00086319 0.00062376 -Sr 3.47025479 -0.70648248 14.79368022 -0.00000000 -0.00086319 -0.00062376 -Sr 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -15 -Lattice="6.82682243 -0.10375218 0.90863273 -1.0122441 8.64059538 0.27251223 0.61774509 -3.83277278 8.18385371" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-67.05959156 dataset=Alexandria pbc="T T T" -Sm 4.07818644 5.46975076 1.03353518 -0.00100768 -0.00128689 0.00111587 -Sm 2.35413698 -0.76568034 8.33146349 0.00100768 0.00128689 -0.00111587 -Sm 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 -Sm 2.10067968 -1.73786469 5.07647137 -0.00267498 0.00137801 0.00060100 -Sm 4.33164374 6.44193511 4.28852730 0.00267498 -0.00137801 -0.00060100 -Sm 0.75405028 1.70312390 6.27478810 -0.00330762 0.00020902 -0.00022136 -Sm 5.67827314 3.00094652 3.09021057 0.00330762 -0.00020902 0.00022136 -Sm 2.15691230 3.54946388 3.68886193 -0.00448555 -0.00105935 -0.00157706 -Sm 4.27541112 1.15460654 5.67613674 0.00448555 0.00105935 0.00157706 -Sm 3.01157957 4.31450412 7.20016162 -0.00137373 0.00244400 -0.00028206 -Sm 3.42074385 0.38956630 2.16483705 0.00137373 -0.00244400 0.00028206 -Sm 5.77177680 -1.33354419 7.71871455 0.00205636 0.00365962 0.00121172 -Sm 0.66054662 6.03761461 1.64628412 -0.00205636 -0.00365962 -0.00121172 -Tl 6.02769709 4.23094836 6.10019416 0.00216564 -0.00058216 -0.00071149 -Tl 0.40462633 0.47312206 3.26480451 -0.00216564 0.00058216 0.00071149 -16 -Lattice="7.12422919 0.01320769 0.0 -0.0122425 7.12423091 0.0 0.0 0.0 10.04610095" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-97.40016432 dataset=Alexandria pbc="T T T" -Dy 7.12212693 0.01530246 2.50613621 -0.00163413 0.00162831 0.00421412 -Dy 5.34385506 1.78723305 0.00000000 0.00348632 -0.00347388 -0.00000000 -Dy 7.12212693 0.01530246 7.53996474 -0.00163413 0.00162831 -0.00421412 -Y 3.56384166 0.00830326 2.50756567 0.00215478 0.00121627 0.00401033 -Y 3.55781850 3.56690066 2.50928948 0.00107993 -0.00107608 0.00051210 -Y 7.11641471 3.57359002 2.50756567 -0.00120856 -0.00215911 0.00401033 -Y 5.33666856 5.35579448 0.00000000 0.00347633 0.00476207 -0.00000000 -Y 1.77529073 1.78167143 0.00000000 -0.00474963 -0.00349332 -0.00000000 -Y 1.76863568 5.34970330 0.00000000 -0.00308789 0.00307688 -0.00000000 -Y 3.56384166 0.00830326 7.53853528 0.00215478 0.00121627 -0.00401033 -Y 3.55781850 3.56690066 7.53681147 0.00107993 -0.00107608 -0.00051210 -Y 7.11641471 3.57359002 7.53853528 -0.00120856 -0.00215911 -0.00401033 -Y 5.34427918 1.78681044 5.02305047 0.00165780 -0.00165188 -0.00000000 -Y 5.33803250 5.35715817 5.02305047 0.00142615 0.00207256 -0.00000000 -Y 1.77393192 1.78030262 5.02305047 -0.00206745 -0.00143355 -0.00000000 -Y 1.76773969 5.35059609 5.02305047 -0.00092566 0.00092236 -0.00000000 -10 -Lattice="6.70300801 -0.47722303 0.0 -3.12117629 5.95116096 -0.0 -1.79091586 -2.73696897 5.87023675" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-84.62450596 dataset=Alexandria pbc="T T T" -Hf 2.92521391 1.16654313 1.80902869 -0.00123566 -0.00041040 -0.00080927 -Hf -1.89321899 0.41060414 4.06120219 0.00011870 -0.00129661 0.00080927 -Hf -0.42629010 1.40515464 1.12608969 -0.00123566 -0.00041040 0.00080927 -Hf -3.45380713 3.38618462 4.74415293 0.00011870 -0.00129661 -0.00080927 -Hf 0.33263084 2.56497633 4.74415293 -0.00011870 0.00129661 -0.00080927 -Hf -2.69488619 4.54600631 1.12608969 0.00123566 0.00041040 0.00080927 -Hf 0.65661781 4.30739480 1.80902869 0.00123566 0.00041040 -0.00080927 -Hf 1.89321899 -0.41060415 4.06120219 -0.00011870 0.00129661 0.00080927 -Ga 1.79091586 2.73696896 0.00000000 0.00000000 -0.00000000 0.00000000 -Ga -1.56058815 2.97558048 2.93511838 0.00000000 0.00000000 0.00000000 -8 -Lattice="7.24435008 0.0 0.0 3.62217504 6.2737912 0.0 3.62217504 2.09126373 5.91498707" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-37.73473596 dataset=Alexandria pbc="T T T" -Nd 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -Sm 5.43326256 3.13689560 0.00000000 0.00000000 -0.00000000 0.00000000 -Sm 5.43326256 1.04563187 2.95749353 0.00000000 0.00000000 0.00000000 -Sm 3.62217504 4.18252746 2.95749353 -0.00000000 0.00000000 0.00000000 -Sm 3.62217504 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sm 1.81108752 3.13689560 0.00000000 -0.00000000 -0.00000000 0.00000000 -Sm 1.81108752 1.04563187 2.95749353 0.00000000 -0.00000000 0.00000000 -Sm 7.24435008 4.18252746 2.95749353 -0.00000000 -0.00000000 0.00000000 -10 -Lattice="4.98163215 0.0 0.0 0.0 4.98163215 0.0 0.0 0.0 4.46767661" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-33.47314671 dataset=Alexandria pbc="T T T" -S 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -S 2.49081608 2.49081608 2.23383830 -0.00000000 -0.00000000 0.00000000 -F 1.28152089 2.05849365 1.07178919 -0.06987981 -0.01108631 -0.03451238 -F 3.70011126 2.92313850 1.07178919 0.06987981 0.01108631 -0.03451238 -F 2.05849365 3.70011126 3.39588742 -0.01108631 0.06987981 0.03451238 -F 2.92313850 1.28152089 3.39588742 0.01108631 -0.06987981 0.03451238 -F 1.20929519 4.54930972 1.16204912 0.06987981 -0.01108631 0.03451238 -F 3.77233696 0.43232243 1.16204912 -0.06987981 0.01108631 0.03451238 -F 0.43232243 1.20929519 3.30562749 0.01108631 0.06987981 -0.03451238 -F 4.54930972 3.77233696 3.30562749 -0.01108631 -0.06987981 -0.03451238 -8 -Lattice="4.03942692 0.0 0.0 0.0 5.44291658 0.05246744 0.0 -0.63669367 5.40580381" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-74.47344794 dataset=Alexandria pbc="T T T" -Ti 0.00000000 2.40311146 2.72913563 0.00000000 -0.00000000 0.00000000 -Ti 2.01971346 4.13106588 1.20760367 0.00000000 0.00559538 -0.00492695 -Ti 2.01971346 0.67515703 4.25066758 0.00000000 -0.00559538 0.00492695 -Ir 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -Ir 0.00000000 -0.31834683 2.70290191 0.00000000 0.00000000 0.00000000 -Ir 0.00000000 2.72145829 0.02623372 0.00000000 0.00000000 0.00000000 -Ir 2.01971346 1.33611968 1.51738773 0.00000000 -0.00208471 -0.00236753 -Ir 2.01971346 3.47010323 3.94088352 0.00000000 0.00208471 0.00236753 -10 -Lattice="4.27906145 0.0 0.0 0.0 8.91379967 0.0 0.0 0.0 8.91379967" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-18.73295161 dataset=Alexandria pbc="T T T" -Ca 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -Ca 0.00000000 4.45689983 4.45689983 -0.00000000 0.00000000 0.00000000 -Ca 2.13953073 1.49683180 5.95373164 -0.00000000 0.00133260 0.00133260 -Ca 2.13953073 2.96006803 1.49683180 0.00000000 -0.00133260 0.00133260 -Ca 2.13953073 5.95373164 7.41696787 0.00000000 0.00133260 -0.00133260 -Ca 2.13953073 7.41696787 2.96006803 0.00000000 -0.00133260 -0.00133260 -Mg 0.00000000 3.33662276 7.79352260 -0.00000000 0.00863383 0.00863383 -Mg 0.00000000 1.12027707 3.33662276 0.00000000 -0.00863383 0.00863383 -Mg 0.00000000 7.79352260 5.57717691 -0.00000000 0.00863383 -0.00863383 -Mg 0.00000000 5.57717691 1.12027707 -0.00000000 -0.00863383 -0.00863383 -9 -Lattice="4.95420857 0.00432748 0.00379056 2.47798166 7.43553933 -0.48743795 2.47798165 0.496079 7.43496783" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-40.92099566 dataset=Alexandria pbc="T T T" -Dy 4.95537573 5.28832944 4.63312797 0.00040238 0.01007180 0.09851183 -Dy 2.47739405 0.16686536 2.47871153 0.00040238 0.09898020 -0.00299007 -Dy 7.43277783 5.45684886 7.11235840 -0.00040238 -0.01007180 -0.09851183 -Dy 4.95479615 2.64669453 2.31924489 -0.00040238 -0.09898020 0.00299007 -Er 7.43219022 0.50340502 7.43533512 0.00000000 0.10079076 -0.11506735 -Er 2.47798165 2.80623395 4.79758912 -0.00000000 -0.10079076 0.11506735 -Er 2.47798166 5.12238591 2.15336395 0.00000000 0.00000000 -0.00000000 -Er 4.95591151 2.97387438 7.27185986 -0.00035543 -0.12084494 -0.10585152 -Er 4.95426037 0.33576452 4.96106446 0.00035543 0.12084494 0.10585152 -12 -Lattice="5.89108224 -0.0 -0.0 -2.94554112 4.90030855 -0.3670251 0.0 -2.4462633 14.70832417" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-63.88422009 dataset=Alexandria pbc="T T T" -Pr -0.00000295 0.69805281 9.69545205 0.00000000 0.00147096 -0.00230341 -Pr 2.94554407 1.75599244 4.64584702 -0.00000000 -0.00147096 0.00230341 -Pr 0.00000295 -0.12292067 3.09668483 0.00000000 0.00166802 0.00077608 -Pr 2.94553817 2.57696592 11.24461424 -0.00000000 -0.00166802 -0.00077608 -Pr 2.94554407 1.58745315 1.07821981 0.00000000 0.00502844 0.00145498 -Pr 2.94554112 -1.22313165 7.35416208 -0.00000000 0.00000000 -0.00000000 -Pr -0.00000295 0.86659210 13.26307926 -0.00000000 -0.00502844 -0.00145498 -Y -0.00000295 0.30524854 6.36373194 0.00000000 0.00717138 0.00118913 -Y 2.94554407 2.14879671 7.97756713 -0.00000000 -0.00717138 -0.00118913 -Y 0.00000295 3.20651723 2.66506310 -0.00000000 -0.00200024 -0.00142438 -Y 2.94553817 -0.75247198 11.67623597 0.00000000 0.00200024 0.00142438 -Y 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 -14 -Lattice="4.32940077 -0.0 -0.0 -0.0 6.9228105 -0.01304772 -2.16470038 -1.10189158 6.18819824" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-93.5859907 dataset=Alexandria pbc="T T T" -Ce -0.90435575 1.91613151 4.86214057 -0.11111283 -0.06050399 -0.46983334 -Ce 1.26034463 0.44338216 1.31953381 -0.11111283 0.06050399 0.46983334 -Ce 3.06905614 3.90478741 1.31300995 0.11111283 0.06050399 0.46983334 -Ce 0.90435576 5.37753676 4.85561671 0.11111283 -0.06050399 -0.46983334 -F 0.89459138 2.84077078 1.22586635 -0.04220571 -0.02289485 -0.03324312 -F -1.27010900 -0.48125711 4.95580803 -0.04220571 0.02289485 0.03324312 -F -0.79418638 4.07295892 3.61554073 -0.01128210 0.00964735 0.03424521 -F 1.37051401 5.20936525 2.55308593 -0.01128210 -0.00964735 -0.03424521 -F 2.95888677 1.74796000 2.55960979 0.01128210 -0.00964735 -0.03424521 -F 0.79418638 0.61155367 3.62206459 0.01128210 0.00964735 0.03424521 -F 3.43480939 6.30217603 1.21934249 0.04220571 -0.02289485 -0.03324312 -F 1.27010901 2.98014814 4.94928417 0.04220571 0.02289485 0.03324312 -F 3.03839273 1.73070262 -0.00326193 0.07644404 -0.00000000 -0.00000000 -F -0.87369234 4.09021629 6.17841245 -0.07644404 0.00000000 0.00000000 -10 -Lattice="3.40761816 0.0 0.0 0.0 6.12358193 -0.29436811 0.0 -2.50668523 9.61557408" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-71.84494817 dataset=Alexandria pbc="T T T" -Nb 0.85190454 4.63520878 3.14663761 -0.00000000 0.00414746 0.00370655 -Nb 2.55571362 -1.01831208 6.17456836 0.00000000 -0.00414746 -0.00370655 -Nb 0.85190454 4.57309732 -0.15798435 0.00000000 0.00151346 0.00427651 -Nb 2.55571362 -0.95620062 9.47919032 0.00000000 -0.00151346 -0.00427651 -As 0.85190454 0.58810162 4.97562721 0.00000000 -0.00342066 0.00447631 -As 2.55571362 3.02879508 4.34557876 0.00000000 0.00342066 -0.00447631 -As 0.85190454 3.89206083 7.49426304 0.00000000 -0.00089463 -0.00123950 -As 2.55571362 -0.27516413 1.82694293 0.00000000 0.00089463 0.00123950 -As 2.55571362 1.04400814 7.80314666 0.00000000 0.00008705 0.00046581 -As 0.85190454 2.57288856 1.51805931 0.00000000 -0.00008705 -0.00046581 -14 -Lattice="6.23517288 -0.0 0.0 -0.0 8.48397074 0.18368466 -3.11758644 -1.10753802 7.86868267" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-64.22188154 dataset=Alexandria pbc="T T T" -Er 0.91056267 3.48475099 1.79336855 0.00117672 0.00105236 -0.00572585 -Er -2.20702383 -0.35030364 6.16715645 0.00117672 -0.00105236 0.00572585 -Er -0.65454214 5.21516711 4.53471671 -0.00042630 0.00002222 0.00488086 -Er 2.46304430 6.40325098 3.60949295 -0.00042630 -0.00002222 -0.00488086 -Er 3.77212858 2.16126561 3.51765062 0.00042630 -0.00002222 -0.00488086 -Er 0.65454214 0.97318174 4.44287438 0.00042630 0.00002222 0.00488086 -Er 5.32461027 7.72673636 1.88521088 -0.00117672 0.00105236 -0.00572585 -Er 2.20702377 3.89168173 6.25899878 -0.00117672 -0.00105236 0.00572585 -Er 1.12027719 1.01345467 7.91460384 0.00625414 -0.00000000 0.00000000 -Er 1.99730925 6.36297806 0.13776350 -0.00625414 0.00000000 -0.00000000 -Pb -1.14262321 2.61832749 6.41417667 -0.00082144 0.00064206 0.00962960 -Pb 1.97496323 0.51611986 1.54634833 -0.00082144 -0.00064206 -0.00962960 -Pb 4.26020965 4.75810523 1.63819066 0.00082144 -0.00064206 -0.00962960 -Pb 1.14262321 6.86031286 6.50601900 0.00082144 0.00064206 0.00962960 -6 -Lattice="2.98840722 0.0 0.0 0.0 3.80187257 -0.0 0.0 -1.90093629 5.62349313" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-51.00080268 dataset=Alexandria pbc="T T T" -V 1.49420361 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -V 1.49420361 -0.00000189 3.55304729 0.00000000 0.00000000 -0.00404552 -V 0.00000000 1.90093629 0.00000000 0.00000000 -0.00000000 0.00000000 -V 1.49420361 1.90093817 2.07044584 0.00000000 -0.00000000 0.00404552 -B 0.00000000 1.90093630 3.95388696 0.00000000 0.00000000 -0.01045992 -B 0.00000000 -0.00000002 1.66960617 0.00000000 -0.00000000 0.01045992 -11 -Lattice="7.05010467 -0.0 -0.04330312 3.52505234 6.08489323 -0.02165156 2.37747372 -0.0 6.58477017" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-71.1237628 dataset=Alexandria pbc="T T T" -Nd 4.71378919 0.00000000 3.27073352 -0.00000000 -0.00000000 0.00000000 -Nd 3.52504881 2.01712884 -0.02165154 0.00000000 0.00181110 0.00000000 -Nd 7.05010820 4.06776439 -0.04330314 -0.00000000 -0.00181110 -0.00000000 -Nd 4.71378571 4.11052859 3.27073355 0.00000000 0.00467814 0.00000000 -Nd 8.23884502 1.97436464 3.24908194 -0.00000000 -0.00467814 -0.00000000 -S 7.07369711 0.00000000 4.93375216 -0.00241041 -0.00000000 0.00360400 -S 5.87893362 6.08489323 1.58606333 0.00241041 0.00000000 -0.00360400 -S 7.07725118 4.04528606 4.89112167 0.00033682 -0.00378724 -0.00514207 -S 9.40043182 4.04528606 1.60704226 -0.00033682 -0.00378724 0.00514207 -S 5.87537955 2.03960717 1.62869382 -0.00033682 0.00378724 0.00514207 -S 3.55219891 2.03960717 4.91277323 0.00033682 0.00378724 -0.00514207 -15 -Lattice="7.59422506 1e-07 4.8e-07 3.7971133 6.57679138 4.8e-07 3.79711185 2.19226329 5.95446905" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-25.47316082 dataset=Alexandria pbc="T T T" -Na 7.59422463 4.38452711 5.74517081 -0.00000000 -0.00000000 0.00464078 -Na 7.59422558 4.38452766 0.20929920 0.00000000 0.00000000 -0.00464078 -Li 7.59422511 4.38452739 2.97723501 0.00000000 -0.00000000 0.00000000 -Li 7.59422555 7.07359811 2.13251380 0.00000000 -0.00154518 -0.00129114 -Li 5.26542141 3.03999211 2.13251351 0.00133816 0.00077259 -0.00129114 -Li 9.92302875 3.03999217 2.13251380 -0.00133816 0.00077259 -0.00129114 -Li 5.26542146 5.72906260 3.82195621 0.00133816 -0.00077259 0.00129114 -Li 7.59422466 1.69545666 3.82195621 -0.00000000 0.00154518 0.00129114 -Li 9.92302880 5.72906266 3.82195650 -0.00133816 -0.00077259 0.00129114 -Li 7.59422511 7.16308882 4.78255661 0.00000000 -0.00196889 -0.00527124 -Li 5.18791949 2.99524636 4.78255630 0.00170511 0.00098445 -0.00527124 -Li 10.00052975 2.99524642 4.78255661 -0.00170511 0.00098445 -0.00527124 -Li 5.18792046 5.77380835 1.17191340 0.00170511 -0.00098445 0.00527124 -Li 7.59422510 1.60596595 1.17191340 -0.00000000 0.00196889 0.00527124 -Li 10.00053072 5.77380841 1.17191371 -0.00170511 -0.00098445 0.00527124 -14 -Lattice="7.48314146 -0.0 0.0 -0.0 6.59933698 0.25028106 -3.74157073 -0.70726786 8.03919926" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-53.91857938 dataset=Alexandria pbc="T T T" -Sm 1.01629027 3.32144991 1.53182052 0.00261025 0.00216574 -0.00199482 -Sm -2.72528046 5.87028770 6.88280033 0.00261025 -0.00216574 0.00199482 -Sm -0.54034212 4.54495515 4.52099338 -0.00359388 0.00105961 0.00312803 -Sm 3.20122854 4.64678246 3.89362747 -0.00359388 -0.00105961 -0.00312803 -Sm 4.28191285 1.34711397 3.76848694 0.00359388 -0.00105961 -0.00312803 -Sm 0.54034219 1.24528666 4.39585285 0.00359388 0.00105961 0.00312803 -Sm 6.46685119 0.02178142 1.40667999 -0.00261025 0.00216574 -0.00199482 -Sm 2.72528046 2.57061921 6.75765980 -0.00261025 -0.00216574 0.00199482 -Sm 3.57916912 1.64983425 0.06257026 -0.00287966 0.00000000 -0.00000000 -Sm 0.16240161 4.24223488 8.22691005 0.00287966 -0.00000000 0.00000000 -Zn -1.86354064 2.60976983 6.33199522 0.00081623 0.00646063 -0.00275918 -Zn 1.87803009 -0.01736920 1.83234457 0.00081623 -0.00646063 0.00275918 -Zn 5.60511137 3.28229929 1.95748510 -0.00081623 -0.00646063 0.00275918 -Zn 1.86354064 5.90943832 6.45713575 -0.00081623 0.00646063 -0.00275918 -6 -Lattice="7.40449657 0.0 0.0 0.0 7.91999444 0.0 0.0 -3.95999722 6.85891638" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-21.46072761 dataset=Alexandria pbc="T T T" -Ti 0.00000000 2.65121022 0.00000000 -0.00000000 0.12191156 0.00000000 -Ti 0.00000000 -1.32560511 2.29601540 0.00000000 -0.06095578 0.10557850 -Ti 0.00000000 2.63439211 4.56290098 0.00000000 -0.06095578 -0.10557850 -Ti 3.70224829 3.95999726 2.28630544 0.00000000 -0.00000000 0.00000000 -Ti 3.70224829 -0.00000004 4.57261094 0.00000000 -0.00000000 0.00000000 -In 3.70224829 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -8 -Lattice="2.92621715 -0.0 0.0 -1.46310858 5.32576352 0.0 0.0 0.0 7.83773742" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-40.97904798 dataset=Alexandria pbc="T T T" -Ga 1.46311004 2.76558858 5.87830306 0.00000000 -0.00152140 0.00000000 -Ga -0.00000147 2.56017494 1.95943435 -0.00000000 0.00152140 -0.00000000 -Pd 0.00000144 4.91189881 5.87830306 0.00000000 -0.00076186 0.00000000 -Pd 1.46310713 0.41386471 1.95943435 -0.00000000 0.00076186 0.00000000 -Pd 0.00000146 1.40286565 7.48016283 -0.00000000 0.00058926 0.00270016 -Pd 1.46310711 3.92289787 0.35757459 0.00000000 -0.00058926 -0.00270016 -Pd 1.46310711 3.92289787 3.56129412 0.00000000 -0.00058926 0.00270016 -Pd 0.00000146 1.40286565 4.27644330 -0.00000000 0.00058926 -0.00270016 -14 -Lattice="8.16341599 -0.0 0.0 -0.0 7.08148311 0.45290664 -4.081708 -0.49255824 7.79827983" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-53.46683845 dataset=Alexandria pbc="T T T" -Nd 1.45803650 3.45185630 1.68780263 0.00280843 -0.00293108 0.00391302 -Nd -2.62367149 6.67781012 6.78983716 0.00280843 0.00293108 -0.00391302 -Nd -0.00255646 5.04844825 4.49753423 0.00232697 -0.00036021 0.00162873 -Nd 4.07915154 5.08121818 3.98010556 0.00232697 0.00036021 -0.00162873 -Nd 4.08426445 1.54047662 3.75365224 -0.00232697 0.00036021 -0.00162873 -Nd 0.00255645 1.50770669 4.27108091 -0.00232697 -0.00036021 0.00162873 -Nd 6.70537948 -0.08888525 1.46134931 -0.00280843 -0.00293108 0.00391302 -Nd 2.62367149 3.13706857 6.56338384 -0.00280843 0.00293108 -0.00391302 -Nd 4.08017760 1.77037078 0.11322666 0.00047220 -0.00000000 0.00000000 -Nd 4.08323839 5.31111233 0.33967998 -0.00047220 0.00000000 -0.00000000 -Mg -2.22565553 3.16586833 6.13715741 0.00732678 0.00165857 -0.01214272 -Mg 1.85605246 -0.11768502 1.88757574 0.00732678 -0.00165857 0.01214272 -Mg 6.30736352 3.42305654 2.11402906 -0.00732678 -0.00165857 0.01214272 -Mg 2.22565553 6.70660989 6.36361073 -0.00732678 0.00165857 -0.01214272 +Lattice="4.73112633 2.73151706 2.46903482 -4.73112633 2.73151706 2.46903482 0.0 -5.46303412 2.46903482" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-148.85654879 stress="-0.042030795054527365 -0.0 0.0 -0.0 -0.042030795054527365 0.0 0.0 0.0 -0.03993198141791285" free_energy=-148.85654879 dataset=MAD index=331 pbc="T T T" +B 2.11583043 -1.79830832 2.46903482 -0.00085354 -0.00147837 -0.00000000 +B -2.61529590 -0.93320879 2.46903484 -0.00085354 0.00147837 -0.00000000 +B 0.49946548 2.73151706 2.46903482 0.00170708 0.00000000 -0.00000000 +B 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 +Ga -2.12767802 -3.68524643 3.70355223 -0.02199560 -0.03809749 0.00000000 +Ga -2.12767806 3.68524645 3.70355225 -0.02199560 0.03809749 -0.00000000 +Ga 4.25535603 0.00000000 3.70355223 0.04399119 0.00000000 -0.00000000 +O -1.87057726 -0.21745506 5.05458510 -0.07965072 0.02261365 0.03056475 +O 0.74696707 -1.72869493 2.35251939 0.05940936 -0.05767272 -0.03056475 +O -1.87057726 0.21745501 2.35251939 -0.07965072 -0.02261365 -0.03056475 +O 1.12361019 1.51123992 2.35251939 0.02024136 0.08028637 -0.03056475 +O 1.12361019 -1.51123992 5.05458507 0.02024136 -0.08028637 0.03056475 +O 0.74696702 1.72869496 5.05458510 0.05940936 0.05767272 0.03056475 +O 4.04150543 1.53705863 2.46903482 0.05170984 0.08956408 -0.00000000 +O -0.68962090 -4.26857569 2.46903482 0.05170984 -0.08956408 -0.00000000 +O -3.35188454 2.73151706 2.46903482 -0.10341969 0.00000000 -0.00000000 +O 2.80403724 -0.60629916 2.46903482 -0.04494547 -0.07784783 -0.00000000 +O -1.92708909 -2.12521790 2.46903482 -0.04494547 0.07784783 -0.00000000 +O -0.87694814 2.73151706 2.46903482 0.08989094 0.00000000 -0.00000000 +Y -0.00000000 -0.00000000 3.70355223 0.00000000 0.00000000 -0.00000000 +36 +Lattice="0.00058958 -7.2312298 -0.01522024 -6.8564115 -0.00417119 0.03176223 1.91836257 1.81711492 -10.5908578" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-222.17793213 stress="-0.043159315485125825 0.0008652953688138102 -0.0006725077972127653 0.0008652953688138102 -0.04704291722991543 -0.00043675802712100096 -0.0006725077972127653 -0.00043675802712100096 -0.043934286879590445" free_energy=-222.17793213 dataset=MAD index=332 pbc="T T T" +Mo -5.32604084 -0.01721099 -2.08472914 0.57331207 0.15846144 -0.57096365 +Mo 0.38858149 -5.40107508 -8.48958667 -0.57331207 -0.15846144 0.57096365 +Mo -5.33763045 -3.64984244 -2.15353330 0.67566264 0.23085455 -0.46475858 +Mo 0.40017110 -1.76844363 -8.42078251 -0.67566264 -0.23085455 0.46475858 +O -4.81468475 -2.22087616 -8.00757647 1.03800374 -0.18986833 0.26091608 +O -0.12277460 -3.19740991 -2.56673934 -1.03800374 0.18986833 -0.26091608 +O -4.80259702 -5.05497486 -7.96783348 0.95641342 0.17726968 0.22425060 +O -0.13486233 -0.36331121 -2.60648233 -0.95641342 -0.17726968 -0.22425060 +O -5.36269626 -5.41452577 -2.85800816 -0.14586838 -0.21119850 -0.48805378 +O 0.42523691 -0.00376037 -7.71630765 0.14586838 0.21119850 0.48805378 +O -4.81945762 -0.41629571 -4.24284466 -0.10565586 0.17252680 -0.08496009 +O -0.11800173 -5.00199036 -6.33147115 0.10565586 -0.17252680 0.08496009 +O -4.68859522 -3.13601836 -4.17588998 -0.08754945 -0.15224031 -0.13486348 +O -0.24886413 -2.28226771 -6.39842583 0.08754945 0.15224031 0.13486348 +O -5.54646636 -6.79779301 -0.45986033 -0.21942419 0.22948893 1.17958216 +O 0.60900701 1.37950694 -10.11445548 0.21942419 -0.22948893 -1.17958216 +O -5.42409642 -4.00328945 -0.47327178 -0.13414935 -0.19665071 1.20203038 +O 0.48663707 -1.41499662 -10.10104403 0.13414935 0.19665071 -1.20203038 +O -4.69116331 -1.78208879 -1.86163916 0.36255534 -0.26653576 0.27334972 +O -0.24629606 -3.63619737 -8.71267655 -0.36255534 0.26653576 -0.27334972 +O -2.49736678 -3.76520699 -6.42086470 -0.26312749 0.00363283 -0.13470386 +O -2.44009257 -1.65307908 -4.15345111 0.26312749 -0.00363283 0.13470386 +O -3.22953128 -6.77166464 -1.91035535 0.07899491 -0.16367912 0.14416641 +O -1.70792807 1.35337857 -8.66396046 -0.07899491 0.16367912 -0.14416641 +O -3.15943187 -4.06545013 -2.03022262 0.02732448 0.19615727 0.09012669 +O -1.77802748 -1.35283594 -8.54409319 -0.02732448 -0.19615727 -0.09012669 +O -2.20081468 -5.56516273 -4.03797142 0.02588648 -0.00880319 -0.25433315 +O -2.73664467 0.14687666 -6.53634439 -0.02588648 0.00880319 0.25433315 +Pb -4.21959403 -5.31036774 -5.40002362 -0.11221396 -0.01431331 -0.05869228 +Pb -0.71786532 -0.10791833 -5.17429219 0.11221396 0.01431331 0.05869228 +Pb -2.91472825 -3.58438133 -8.92237299 -0.04533094 0.00037593 -0.13390403 +Pb -2.02273110 -1.83390474 -1.65194282 0.04533094 -0.00037593 0.13390403 +Se -3.95830845 -1.75567567 -4.94995071 -0.05412012 -0.02856889 -0.48351461 +Se -0.97915090 -3.66261040 -5.62436510 0.05412012 0.02856889 0.48351461 +Se -2.19336955 -5.45514723 -2.32040031 0.50296830 0.02041454 0.29743448 +Se -2.74408987 0.03686116 -8.25391550 -0.50296830 -0.02041454 -0.29743448 +48 +Lattice="8.58249644 0.0 0.0 0.0 8.58249644 0.0 0.0 0.0 4.98132423" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-313.15056348 stress="-0.017978200559197674 -0.0 -0.0 -0.0 -0.017978200559197674 -0.0 -0.0 -0.0 -0.01960110718899338" free_energy=-313.15056348 dataset=MAD index=333 pbc="T T T" +B 3.57419626 1.45909065 0.47567691 0.07595394 -0.02122585 -0.06717319 +B 0.71705196 5.75033879 2.96633903 -0.07595394 -0.02122585 -0.06717319 +B 7.12340587 3.57419626 4.50564732 0.02122585 0.07595394 0.06717319 +B 5.75033879 7.86544448 2.01498520 -0.02122585 0.07595394 0.06717319 +B 5.00830018 7.12340587 0.47567691 -0.07595394 0.02122585 -0.06717319 +B 7.86544448 2.83215757 2.96633903 0.07595394 0.02122585 -0.06717319 +B 1.45909065 5.00830018 4.50564732 -0.02122585 -0.07595394 0.06717319 +B 2.83215757 0.71705196 2.01498520 0.02122585 -0.07595394 0.06717319 +B 1.45909065 3.57419626 0.47567691 -0.02122585 0.07595394 -0.06717319 +B 2.83215757 7.86544448 2.96633903 0.02122585 0.07595394 -0.06717319 +B 5.00830018 1.45909065 4.50564732 -0.07595394 -0.02122585 0.06717319 +B 7.86544448 5.75033879 2.01498520 0.07595394 -0.02122585 0.06717319 +B 7.12340587 5.00830018 0.47567691 0.02122585 -0.07595394 -0.06717319 +B 5.75033879 0.71705196 2.96633903 -0.02122585 -0.07595394 -0.06717319 +B 3.57419626 7.12340587 4.50564732 0.07595394 0.02122585 0.06717319 +B 0.71705196 2.83215757 2.01498520 -0.07595394 0.02122585 0.06717319 +B 3.58016316 2.34639290 2.03436793 0.00185845 -0.00777408 0.02653584 +B 0.71108506 6.63764112 4.52503005 -0.00185845 -0.00777408 0.02653584 +B 6.23610354 3.58016316 2.94695630 0.00777408 0.00185845 -0.02653584 +B 6.63764112 7.87141138 0.45629418 -0.00777408 0.00185845 -0.02653584 +B 5.00233328 6.23610354 2.03436793 -0.00185845 0.00777408 0.02653584 +B 7.87141138 1.94485532 4.52503005 0.00185845 0.00777408 0.02653584 +B 2.34639290 5.00233328 2.94695630 -0.00777408 -0.00185845 -0.02653584 +B 1.94485532 0.71108506 0.45629418 0.00777408 -0.00185845 -0.02653584 +B 2.34639290 3.58016316 2.03436793 -0.00777408 0.00185845 0.02653584 +B 1.94485532 7.87141138 4.52503005 0.00777408 0.00185845 0.02653584 +B 5.00233328 2.34639290 2.94695630 -0.00185845 -0.00777408 -0.02653584 +B 7.87141138 6.63764112 0.45629418 0.00185845 -0.00777408 -0.02653584 +B 6.23610354 5.00233328 2.03436793 0.00777408 -0.00185845 0.02653584 +B 6.63764112 0.71108506 4.52503005 -0.00777408 -0.00185845 0.02653584 +B 3.58016316 6.23610354 2.94695630 0.00185845 0.00777408 -0.02653584 +B 0.71108506 1.94485532 0.45629418 -0.00185845 0.00777408 -0.02653584 +B 3.23017307 3.23017307 0.57241772 0.00134030 0.00134030 0.01053620 +B 1.06107515 7.52142129 3.06307983 -0.00134030 0.00134030 0.01053620 +B 5.35232337 3.23017307 4.40890651 -0.00134030 0.00134030 -0.01053620 +B 7.52142129 7.52142129 1.91824440 0.00134030 0.00134030 -0.01053620 +B 5.35232337 5.35232337 0.57241772 -0.00134030 -0.00134030 0.01053620 +B 7.52142129 1.06107515 3.06307983 0.00134030 -0.00134030 0.01053620 +B 3.23017307 5.35232337 4.40890651 0.00134030 -0.00134030 -0.01053620 +B 1.06107515 1.06107515 1.91824440 -0.00134030 -0.00134030 -0.01053620 +B 2.09765165 2.09765165 2.88673936 0.04362831 0.04362831 0.09087417 +B 2.19359657 6.38889987 0.39607724 -0.04362831 0.04362831 0.09087417 +B 6.48484479 2.09765165 2.09458487 -0.04362831 0.04362831 -0.09087417 +B 6.38889987 6.38889987 4.58524699 0.04362831 0.04362831 -0.09087417 +B 6.48484479 6.48484479 2.88673936 -0.04362831 -0.04362831 0.09087417 +B 6.38889987 2.19359657 0.39607724 0.04362831 -0.04362831 0.09087417 +B 2.09765165 6.48484479 2.09458487 0.04362831 -0.04362831 -0.09087417 +B 2.19359657 2.19359657 4.58524699 -0.04362831 -0.04362831 -0.09087417 +48 +Lattice="8.58249644 0.0 0.0 0.0 8.58249644 0.0 0.0 0.0 4.98132423" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-313.15056348 stress="-0.017978200565439185 -0.0 -0.0 -0.0 -0.017978200565439185 -0.0 -0.0 -0.0 -0.019601107164027343" free_energy=-313.15056348 dataset=MAD index=334 pbc="T T T" +B 3.57419626 1.45909065 0.47567691 0.07595394 -0.02122585 -0.06717319 +B 0.71705196 5.75033879 2.96633903 -0.07595394 -0.02122585 -0.06717319 +B 7.12340587 3.57419626 4.50564732 0.02122585 0.07595394 0.06717319 +B 5.75033879 7.86544448 2.01498520 -0.02122585 0.07595394 0.06717319 +B 5.00830018 7.12340587 0.47567691 -0.07595394 0.02122585 -0.06717319 +B 7.86544448 2.83215757 2.96633903 0.07595394 0.02122585 -0.06717319 +B 1.45909065 5.00830018 4.50564732 -0.02122585 -0.07595394 0.06717319 +B 2.83215757 0.71705196 2.01498520 0.02122585 -0.07595394 0.06717319 +B 1.45909065 3.57419626 0.47567691 -0.02122585 0.07595394 -0.06717319 +B 2.83215757 7.86544448 2.96633903 0.02122585 0.07595394 -0.06717319 +B 5.00830018 1.45909065 4.50564732 -0.07595394 -0.02122585 0.06717319 +B 7.86544448 5.75033879 2.01498520 0.07595394 -0.02122585 0.06717319 +B 7.12340587 5.00830018 0.47567691 0.02122585 -0.07595394 -0.06717319 +B 5.75033879 0.71705196 2.96633903 -0.02122585 -0.07595394 -0.06717319 +B 3.57419626 7.12340587 4.50564732 0.07595394 0.02122585 0.06717319 +B 0.71705196 2.83215757 2.01498520 -0.07595394 0.02122585 0.06717319 +B 3.58016316 2.34639290 2.03436793 0.00185845 -0.00777408 0.02653584 +B 0.71108506 6.63764112 4.52503005 -0.00185845 -0.00777408 0.02653584 +B 6.23610354 3.58016316 2.94695630 0.00777408 0.00185845 -0.02653584 +B 6.63764112 7.87141138 0.45629418 -0.00777408 0.00185845 -0.02653584 +B 5.00233328 6.23610354 2.03436793 -0.00185845 0.00777408 0.02653584 +B 7.87141138 1.94485532 4.52503005 0.00185845 0.00777408 0.02653584 +B 2.34639290 5.00233328 2.94695630 -0.00777408 -0.00185845 -0.02653584 +B 1.94485532 0.71108506 0.45629418 0.00777408 -0.00185845 -0.02653584 +B 2.34639290 3.58016316 2.03436793 -0.00777408 0.00185845 0.02653584 +B 1.94485532 7.87141138 4.52503005 0.00777408 0.00185845 0.02653584 +B 5.00233328 2.34639290 2.94695630 -0.00185845 -0.00777408 -0.02653584 +B 7.87141138 6.63764112 0.45629418 0.00185845 -0.00777408 -0.02653584 +B 6.23610354 5.00233328 2.03436793 0.00777408 -0.00185845 0.02653584 +B 6.63764112 0.71108506 4.52503005 -0.00777408 -0.00185845 0.02653584 +B 3.58016316 6.23610354 2.94695630 0.00185845 0.00777408 -0.02653584 +B 0.71108506 1.94485532 0.45629418 -0.00185845 0.00777408 -0.02653584 +B 3.23017307 3.23017307 0.57241772 0.00134030 0.00134030 0.01053620 +B 1.06107515 7.52142129 3.06307983 -0.00134030 0.00134030 0.01053620 +B 5.35232337 3.23017307 4.40890651 -0.00134030 0.00134030 -0.01053620 +B 7.52142129 7.52142129 1.91824440 0.00134030 0.00134030 -0.01053620 +B 5.35232337 5.35232337 0.57241772 -0.00134030 -0.00134030 0.01053620 +B 7.52142129 1.06107515 3.06307983 0.00134030 -0.00134030 0.01053620 +B 3.23017307 5.35232337 4.40890651 0.00134030 -0.00134030 -0.01053620 +B 1.06107515 1.06107515 1.91824440 -0.00134030 -0.00134030 -0.01053620 +B 2.09765165 2.09765165 2.88673936 0.04362831 0.04362831 0.09087417 +B 2.19359657 6.38889987 0.39607724 -0.04362831 0.04362831 0.09087417 +B 6.48484479 2.09765165 2.09458487 -0.04362831 0.04362831 -0.09087417 +B 6.38889987 6.38889987 4.58524699 0.04362831 0.04362831 -0.09087417 +B 6.48484479 6.48484479 2.88673936 -0.04362831 -0.04362831 0.09087417 +B 6.38889987 2.19359657 0.39607724 0.04362831 -0.04362831 0.09087417 +B 2.09765165 6.48484479 2.09458487 0.04362831 -0.04362831 -0.09087417 +B 2.19359657 2.19359657 4.58524699 -0.04362831 -0.04362831 -0.09087417 +40 +Lattice="8.33374332 0.0 0.0 0.0 8.33374332 0.0 0.0 0.0 8.33374332" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-232.8737279 stress="-0.03434641021195459 -0.0 0.0 -0.0 -0.03434641021195459 -0.0 0.0 -0.0 -0.03434641021195459" free_energy=-232.8737279 dataset=MAD index=335 pbc="T T T" +Mo 4.07689332 8.24376498 4.25685000 -0.49644994 -0.49644994 0.49644994 +Mo 8.24376498 4.25685000 4.07689332 -0.49644994 0.49644994 -0.49644994 +Mo 4.25685000 4.07689332 8.24376498 0.49644994 -0.49644994 -0.49644994 +Mo 0.08997834 0.08997834 0.08997834 0.49644994 0.49644994 0.49644994 +Na 2.04697079 6.21384245 6.28677253 -0.02712561 -0.02712561 0.02712561 +Na 6.21384245 6.28677253 2.04697079 -0.02712561 0.02712561 -0.02712561 +Na 6.28677253 2.04697079 6.21384245 0.02712561 -0.02712561 -0.02712561 +Na 2.11990087 2.11990087 2.11990087 0.02712561 0.02712561 0.02712561 +Na 0.26820803 4.43507969 8.06553529 0.01384321 0.01384321 -0.01384321 +Na 4.43507969 8.06553529 0.26820803 0.01384321 -0.01384321 0.01384321 +Na 8.06553529 0.26820803 4.43507969 -0.01384321 0.01384321 0.01384321 +Na 3.89866363 3.89866363 3.89866363 -0.01384321 -0.01384321 -0.01384321 +O 4.11315727 6.19792983 5.02313645 -0.32964529 -0.20340463 -0.03964828 +O 8.28002893 6.30268515 3.31060687 -0.32964529 0.20340463 0.03964828 +O 2.03105817 7.47747853 4.22058605 -0.20340463 0.03964828 0.32964529 +O 6.19792983 5.02313645 4.11315727 -0.20340463 -0.03964828 -0.32964529 +O 3.31060687 8.28002893 6.30268515 0.03964828 -0.32964529 0.20340463 +O 7.47747853 4.22058605 2.03105817 0.03964828 0.32964529 -0.20340463 +O 4.22058605 2.03105817 7.47747853 0.32964529 -0.20340463 0.03964828 +O 0.05371439 2.13581349 0.85626479 0.32964529 0.20340463 -0.03964828 +O 6.30268515 3.31060687 8.28002893 0.20340463 0.03964828 -0.32964529 +O 2.13581349 0.85626479 0.05371439 0.20340463 -0.03964828 0.32964529 +O 5.02313645 4.11315727 6.19792983 -0.03964828 -0.32964529 -0.20340463 +O 0.85626479 0.05371439 2.13581349 -0.03964828 0.32964529 0.20340463 +O 2.59377435 4.23180869 7.67750562 -1.13529159 0.19599903 -0.30627936 +O 6.76064601 8.26880629 0.65623770 -1.13529159 -0.19599903 0.30627936 +O 0.06493703 4.82310936 5.73996897 0.19599903 0.30627936 1.13529159 +O 4.23180869 7.67750562 2.59377435 0.19599903 -0.30627936 -1.13529159 +O 0.65623770 6.76064601 8.26880629 0.30627936 -1.13529159 -0.19599903 +O 4.82310936 5.73996897 0.06493703 0.30627936 1.13529159 0.19599903 +O 5.73996897 0.06493703 4.82310936 1.13529159 0.19599903 0.30627936 +O 1.57309731 4.10193463 3.51063396 1.13529159 -0.19599903 -0.30627936 +O 8.26880629 0.65623770 6.76064601 -0.19599903 0.30627936 -1.13529159 +O 4.10193463 3.51063396 1.57309731 -0.19599903 -0.30627936 1.13529159 +O 7.67750562 2.59377435 4.23180869 -0.30627936 -1.13529159 0.19599903 +O 3.51063396 1.57309731 4.10193463 -0.30627936 1.13529159 -0.19599903 +Se 6.87698549 2.71011383 1.45675783 -0.35333375 -0.35333375 0.35333375 +Se 2.71011383 1.45675783 6.87698549 -0.35333375 0.35333375 -0.35333375 +Se 1.45675783 6.87698549 2.71011383 0.35333375 -0.35333375 -0.35333375 +Se 5.62362949 5.62362949 5.62362949 0.35333375 0.35333375 0.35333375 +36 +Lattice="12.54392859 0.0 0.0 -6.27196429 10.86336082 0.0 0.0 0.0 3.93728109" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-268.30335254 stress="-0.05417603172655158 0.0 0.0 0.0 -0.05417603172655158 0.0 0.0 0.0 -0.051977671043794076" free_energy=-268.30335254 dataset=MAD index=336 pbc="T T T" +Ca 1.14607491 1.98505997 1.96864054 0.00247784 0.00429174 -0.00000000 +Ca -5.12588938 8.87830085 1.96864054 0.00247784 -0.00429174 -0.00000000 +Ca 10.25177878 0.00000000 1.96864054 -0.00495568 -0.00000000 -0.00000000 +Ca -0.00000006 7.24224058 0.00000000 -0.00000000 -0.00000000 -0.00000000 +Ca 6.27196436 3.62112024 0.00000000 -0.00000000 -0.00000000 -0.00000000 +Ir -2.37845191 6.93703870 1.96864054 0.06549209 0.03638721 -0.00000000 +Ir 7.19687770 1.40871957 1.96864054 -0.00123379 0.07491142 -0.00000000 +Ir 0.92491341 9.45464125 1.96864054 -0.00123379 -0.07491142 -0.00000000 +Ir 1.45353852 5.33504169 1.96864054 -0.06425829 0.03852421 -0.00000000 +Ir 7.72550281 5.52831913 1.96864054 -0.06425829 -0.03852421 -0.00000000 +Ir 3.89351238 3.92632212 1.96864054 0.06549209 -0.03638721 -0.00000000 +Ir -2.65924907 8.90067557 0.00000000 -0.05655566 -0.06002144 -0.00000000 +Ir 9.03783570 2.14736053 0.00000000 -0.02370226 -0.07898935 -0.00000000 +Ir 2.76587141 8.71600029 0.00000000 -0.02370226 0.07898935 -0.00000000 +Ir -0.10662232 4.11004578 0.00000000 0.08025792 -0.01896791 -0.00000000 +Ir 6.16534197 6.75331504 0.00000000 0.08025792 0.01896791 -0.00000000 +Ir 3.61271522 1.96268525 0.00000000 -0.05655566 0.06002144 0.00000000 +Ir 4.47085422 7.74374687 1.96864054 0.11798569 0.20435721 -0.00000000 +Ir -1.80111001 3.11961405 1.96864054 0.11798569 -0.20435721 -0.00000000 +Ir 3.60221990 0.00000000 1.96864054 -0.23597138 -0.00000000 -0.00000000 +Ir 3.38665776 5.86586330 0.00000000 0.01480978 0.02565129 -0.00000000 +Ir -2.88530653 4.99749752 0.00000000 0.01480978 -0.02565129 -0.00000000 +Ir 5.77061307 0.00000000 0.00000000 -0.02961956 -0.00000000 -0.00000000 +Ir 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 +P -1.27672519 8.98299410 1.96864054 0.07033032 -0.03540476 -0.00000000 +P 8.41786369 3.38582060 1.96864054 -0.06582658 0.04320547 -0.00000000 +P 2.14589953 7.47754022 1.96864054 -0.06582658 -0.04320547 -0.00000000 +P -0.86917414 5.26618721 1.96864054 -0.00450374 0.07861023 -0.00000000 +P 5.40279003 5.59717361 1.96864054 -0.00450374 -0.07861023 -0.00000000 +P 4.99523898 1.88036672 1.96864054 0.07033032 0.03540476 -0.00000000 +P 5.14317674 8.90824343 0.00000000 0.03004863 0.05204575 -0.00000000 +P -1.12878755 1.95511739 0.00000000 0.03004863 -0.05204575 -0.00000000 +P 2.25757511 0.00000000 0.00000000 -0.06009725 -0.00000000 -0.00000000 +P 2.24690656 3.89175632 0.00000000 -0.07709437 -0.13353137 -0.00000000 +P -4.02505773 6.97160450 0.00000000 -0.07709437 0.13353137 -0.00000000 +P 8.05011547 0.00000000 0.00000000 0.15418875 -0.00000000 -0.00000000 +32 +Lattice="9.98893505 0.0 0.0 0.0 9.98893505 0.0 0.0 0.0 6.69736929" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-154.99533604 stress="-0.028904395844246242 0.0 -0.0 0.0 -0.028904395844246242 -0.0 -0.0 -0.0 -0.029383880265643186" free_energy=-154.99533604 dataset=MAD index=337 pbc="T T T" +In 4.40860729 7.98423200 1.48390792 0.01179583 0.05879334 -0.02606506 +In 4.40860729 7.98423200 5.21346137 0.01179583 0.05879334 0.02606506 +In 9.40307482 6.99917057 4.83259256 0.01179583 -0.05879334 -0.02606506 +In 9.40307482 6.99917057 1.86477673 0.01179583 -0.05879334 0.02606506 +In 2.00470305 5.58032776 1.48390792 -0.05879334 -0.01179583 -0.02606506 +In 2.00470305 5.58032776 5.21346137 -0.05879334 -0.01179583 0.02606506 +In 6.99917057 9.40307482 4.83259256 -0.05879334 0.01179583 -0.02606506 +In 6.99917057 9.40307482 1.86477673 -0.05879334 0.01179583 0.02606506 +In 5.58032776 2.00470305 1.48390792 -0.01179583 -0.05879334 -0.02606506 +In 5.58032776 2.00470305 5.21346137 -0.01179583 -0.05879334 0.02606506 +In 0.58586023 2.98976448 4.83259256 -0.01179583 0.05879334 -0.02606506 +In 0.58586023 2.98976448 1.86477673 -0.01179583 0.05879334 0.02606506 +In 7.98423200 4.40860729 1.48390792 0.05879334 0.01179583 -0.02606506 +In 7.98423200 4.40860729 5.21346137 0.05879334 0.01179583 0.02606506 +In 2.98976448 0.58586023 4.83259256 0.05879334 -0.01179583 -0.02606506 +In 2.98976448 0.58586023 1.86477673 0.05879334 -0.01179583 0.02606506 +In 4.99446753 4.99446753 1.35464976 0.00000000 -0.00000000 -0.08570397 +In 4.99446753 4.99446753 5.34271953 0.00000000 -0.00000000 0.08570397 +In 0.00000000 0.00000000 4.70333441 0.00000000 -0.00000000 -0.08570397 +In 0.00000000 0.00000000 1.99403495 0.00000000 -0.00000000 0.08570397 +Ni 3.85587876 6.13305629 3.34868465 -0.01136367 0.01136367 -0.00000000 +Ni 8.85034629 8.85034629 0.00000000 -0.01136367 -0.01136367 0.00000000 +Ni 6.13305629 3.85587876 3.34868465 0.01136367 -0.01136367 0.00000000 +Ni 1.13858876 1.13858876 0.00000000 0.01136367 0.01136367 -0.00000000 +Zr 3.37326417 3.37326417 3.34868465 -0.11966863 -0.11966863 0.00000000 +Zr 8.36773169 1.62120336 0.00000000 -0.11966863 0.11966863 0.00000000 +Zr 6.61567088 6.61567088 3.34868465 0.11966863 0.11966863 0.00000000 +Zr 1.62120336 8.36773169 0.00000000 0.11966863 -0.11966863 0.00000000 +Zr 1.98248186 8.00645319 3.34868465 -0.08024715 0.08024715 0.00000000 +Zr 6.97694939 6.97694939 0.00000000 -0.08024715 -0.08024715 0.00000000 +Zr 8.00645319 1.98248186 3.34868465 0.08024715 -0.08024715 -0.00000000 +Zr 3.01198566 3.01198566 0.00000000 0.08024715 0.08024715 0.00000000 20 -Lattice="5.99944386 0.0 0.0 0.0 9.40695378 -0.0 0.0 -4.70347689 8.14666095" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-103.19994351 dataset=Alexandria pbc="T T T" -Tm 0.82324855 4.70347694 2.71555362 -0.03326278 -0.00000000 -0.00000000 -Tm 3.82297048 -0.00000005 5.43110733 -0.03326278 -0.00000000 -0.00000000 -Tm 5.60576341 4.70347694 6.10555635 0.00882367 -0.00000000 -0.00700926 -Tm 5.60576341 7.63931012 1.02054411 0.00882367 -0.00607020 0.00350463 -Tm 5.60576341 1.76764375 1.02054411 0.00882367 0.00607020 0.00350463 -Tm 2.60604148 -0.00000005 2.04110460 0.00882367 0.00000000 0.00700926 -Tm 2.60604148 -2.93583323 7.12611684 0.00882367 0.00607020 -0.00350463 -Tm 2.60604148 2.93583314 7.12611684 0.00882367 -0.00607020 -0.00350463 -Tm 0.75149856 -0.00000005 7.47658090 -0.00280910 0.00000000 0.02170664 -Tm 0.75149856 1.77143673 4.40836240 -0.00280910 0.01879850 -0.01085332 -Tm 0.75149856 -1.77143682 4.40836240 -0.00280910 -0.01879850 -0.01085332 -Tm 3.75122049 4.70347694 0.67008005 -0.00280910 -0.00000000 -0.02170664 -Tm 3.75122049 2.93204016 3.73829855 -0.00280910 -0.01879850 0.01085332 -Tm 3.75122049 6.47491371 3.73829855 -0.00280910 0.01879850 0.01085332 -Ni 5.18323656 0.00000000 3.09326077 0.00507302 0.00000000 0.00222611 -Ni 5.18323656 -2.02463449 6.60003057 0.00507302 0.00192787 -0.00111306 -Ni 5.18323656 2.02463449 6.60003057 0.00507302 -0.00192787 -0.00111306 -Ni 2.18351463 4.70347689 5.05340018 0.00507302 -0.00000000 -0.00222611 -Ni 2.18351463 6.72811138 1.54663038 0.00507302 -0.00192787 0.00111306 -Ni 2.18351463 2.67884240 1.54663038 0.00507302 0.00192787 0.00111306 -16 -Lattice="7.09167381 0.01286738 0.0 -0.01246652 7.09167452 0.0 0.0 0.0 10.00699786" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-78.89806828 dataset=Alexandria pbc="T T T" -Dy 3.53067689 7.09540337 2.50546646 0.00133362 0.00027137 0.00010950 -Dy 3.53782924 3.55403902 2.50522730 -0.00152906 0.00152361 0.00002835 -Dy -0.00353806 3.54854040 2.50546646 -0.00026661 -0.00133458 0.00010950 -Dy 5.30260274 5.32212226 0.00000000 0.00265090 0.00282494 0.00000000 -Dy 1.77606165 1.78296061 0.00000000 -0.00281545 -0.00266098 0.00000000 -Dy 1.76592430 5.31962540 0.00000000 0.00465978 -0.00464316 0.00000000 -Dy 3.53067689 7.09540337 7.50153140 0.00133362 0.00027137 -0.00010950 -Dy 3.53782924 3.55403902 7.50177056 -0.00152906 0.00152361 -0.00002835 -Dy -0.00353806 3.54854040 7.50153140 -0.00026661 -0.00133458 -0.00010950 -Dy 5.30957854 1.78860774 5.00349893 0.00167051 -0.00166456 0.00000000 -Dy 5.30646610 5.32493602 5.00349893 -0.00360390 -0.00184178 0.00000000 -Dy 1.77326171 1.77908722 5.00349893 0.00182889 0.00361045 0.00000000 -Dy 1.76992975 5.31563423 5.00349893 -0.00182142 0.00181492 0.00000000 -Y -0.01088095 7.09009460 2.50509550 0.00074578 -0.00074313 0.00076962 -Y 5.31337869 1.78482115 0.00000000 -0.00313680 0.00312561 0.00000000 -Y -0.01088095 7.09009460 7.50190236 0.00074578 -0.00074313 -0.00076962 -7 -Lattice="3.51264119 0.0 -0.0 0.0 8.81243004 -0.52897352 -1.7563206 -4.54192966 7.87761119" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-31.83372294 dataset=Alexandria pbc="T T T" -Nd -0.00000002 3.27606422 1.01649204 -0.00000000 0.00021725 0.01084073 -Nd 1.75632236 0.99443161 6.33215351 0.00000000 -0.00021725 -0.01084073 -Nd -0.00000002 -2.14275996 5.62098942 0.00000000 0.00131447 -0.00032790 -Nd 1.75632061 6.41326034 1.72764825 -0.00000000 -0.00131447 0.00032790 -Er 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -Er -0.00000000 0.62078675 3.31494354 -0.00000000 0.00698800 0.00703527 -Er 1.75632059 3.64971363 4.03369413 0.00000000 -0.00698800 -0.00703527 -16 -Lattice="6.35642976 0.0 -0.0 3.17821488 8.852587 -0.0 3.17821488 -0.0 8.85258699" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-54.0312714 dataset=Alexandria pbc="T T T" -Ca 4.76732232 4.42629350 4.42629350 -0.00000000 0.00000000 -0.00000000 -Ca 7.94553720 4.42629350 4.42629350 -0.00000000 -0.00000000 0.00000000 -Ca 9.53464779 7.70682287 2.60476563 0.00000000 -0.00185065 0.00583323 -Ca 3.17821173 1.14576413 6.24782136 -0.00000000 0.00185065 -0.00583323 -Ca 6.35642655 2.60476563 7.70682286 -0.00000000 0.00583323 -0.00185065 -Ca 6.35643297 6.24782137 1.14576413 0.00000000 -0.00583323 0.00185065 -Ca 9.53464143 7.70682287 6.24782136 -0.00000000 -0.00185065 -0.00583323 -Ca 3.17821809 1.14576413 2.60476563 0.00000000 0.00185065 0.00583323 -Ca 6.35642661 2.60476563 1.14576413 -0.00000000 0.00583323 0.00185065 -Ca 6.35643291 6.24782137 7.70682286 0.00000000 -0.00583323 -0.00185065 -Sn 1.58910744 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -Sn 4.76732232 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 -Sn 9.53464149 4.42629350 7.21401236 0.00000000 -0.00000000 0.00055332 -Sn 3.17821803 4.42629350 1.63857463 -0.00000000 0.00000000 -0.00055332 -Sn 6.35643297 7.21401236 4.42629350 -0.00000000 0.00055332 0.00000000 -Sn 6.35642655 1.63857464 4.42629350 0.00000000 -0.00055332 -0.00000000 -14 -Lattice="8.52585574 0.59245014 0.41984006 4.7403782 7.11125974 0.41983992 4.74037852 2.75274218 6.57028984" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-70.79924458 dataset=Alexandria pbc="T T T" -Rh 6.63311713 1.67259616 3.49506495 0.00000000 -0.00000000 -0.00000000 -Rh 4.74037836 4.93200096 3.49506488 0.00000000 -0.00000000 -0.00000000 -Rh 6.63311697 3.85185494 0.41983999 -0.00000000 -0.00000000 -0.00000000 -Rh 9.00330623 5.22822603 3.70498491 0.00000000 -0.00000000 -0.00000000 -Rh 15.49966267 9.00066026 6.37832687 -0.00090527 -0.00052569 -0.00037253 -Rh 2.50694979 1.45579180 1.03164295 0.00090527 0.00052569 0.00037253 -Pb 8.65471566 2.96655063 2.10224292 -0.00265308 -0.00310627 -0.00220126 -Pb 11.14040645 6.46923667 2.40184788 0.00401286 0.00233027 -0.00000805 -Pb 13.34256185 7.74803471 5.49064855 -0.00284244 -0.00165061 -0.00116970 -Pb 6.86620601 3.98721539 5.00812194 -0.00401286 -0.00233027 0.00000805 -Pb 11.14040661 4.40998488 5.30772697 0.00401286 0.00076464 0.00220126 -Pb 4.66405061 2.70841735 1.91932127 0.00284244 0.00165061 0.00116970 -Pb 9.35189680 7.48990143 5.30772690 0.00265308 0.00310627 0.00220126 -Pb 6.86620585 6.04646718 2.10224285 -0.00401286 -0.00076464 -0.00220126 -10 -Lattice="8.46741527 -0.27926622 -0.0 -3.52065745 7.70584727 0.0 -2.47337891 -3.71329053 7.20642866" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-60.91903706 dataset=Alexandria pbc="T T T" -Y 1.81761512 0.64382328 5.49205726 0.16476108 -0.55586206 -0.16776250 -Y 2.36705441 5.63863265 1.71437861 -0.57625949 -0.06210552 0.16787744 -Y 4.50425478 -3.13040992 6.05405766 0.07080336 0.39936203 -0.45039485 -Y -2.15100101 6.66335624 1.15237100 0.34113798 0.21926901 0.45028535 -Y -0.39067228 2.81043261 2.45084333 0.34113798 0.21926901 -0.45028535 -Y -3.25011031 4.71507046 4.75558533 0.07080336 0.39936203 0.45039485 -Y -2.41609243 0.78345639 5.31758573 0.16476108 -0.55586206 0.16776250 -Y 4.12738317 1.78570894 1.88883572 -0.57625949 -0.06210552 -0.16787744 -Pt 1.63412796 2.45332077 0.00000000 -0.00044294 -0.00066347 0.00016491 -Pt 3.39445668 -1.39960287 3.60321433 -0.00044294 -0.00066347 -0.00016491 -15 -Lattice="6.09168429 9e-08 2.4e-07 3.04584277 5.27555298 2.4e-07 3.04584138 1.75851713 6.2823152" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-88.98452666 dataset=Alexandria pbc="T T T" -Nb 6.09168381 3.51703486 5.81148801 -0.00000000 -0.00000000 0.01043855 -Nb 6.09168463 3.51703534 0.47082767 0.00000000 0.00000000 -0.01043855 -Ni 6.09168422 3.51703510 3.14115784 0.00000000 -0.00000000 -0.00000000 -Ni 6.09168478 5.66798453 1.58286269 -0.00000000 -0.01574038 0.00448045 -Ni 4.22890746 2.44156057 1.58286254 0.01363157 0.00787019 0.00448045 -Ni 7.95446123 2.44156068 1.58286269 -0.01363157 0.00787019 0.00448045 -Ni 4.22890721 4.59250952 4.69945299 0.01363157 -0.00787019 -0.00448045 -Ni 6.09168366 1.36608567 4.69945299 0.00000000 0.01574038 -0.00448045 -Ni 7.95446098 4.59250963 4.69945314 -0.01363157 -0.00787019 -0.00448045 -Ni 6.09168435 5.71249275 3.96414600 -0.00000001 -0.05218723 0.03058993 -Ni 4.19036166 2.41930614 3.96414585 0.04519546 0.02609361 0.03058993 -Ni 7.99300627 2.41930619 3.96414600 -0.04519547 0.02609361 0.03058993 -Ni 4.19036217 4.61476401 2.31816968 0.04519547 -0.02609361 -0.03058993 -Ni 6.09168409 1.32157745 2.31816968 0.00000001 0.05218723 -0.03058993 -Ni 7.99300678 4.61476406 2.31816983 -0.04519546 -0.02609361 -0.03058993 -9 -Lattice="5.14064928 0.00362837 0.00317819 2.57066898 7.71041228 -0.50693515 2.57066897 0.51295279 7.71001428" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-42.26766581 dataset=Alexandria pbc="T T T" -Tb 5.14128639 5.48389548 4.80385979 0.00022303 0.00029298 -0.00148496 -Tb 2.57061739 0.17299311 2.57140443 0.00022303 -0.00143344 0.00048600 -Tb 7.71136984 5.65520397 7.37342869 -0.00022303 -0.00029298 0.00148496 -Tb 5.14070084 2.74274118 2.40280485 -0.00022303 0.00143344 -0.00048600 -Pr 2.57066898 7.69412313 -0.48833871 -0.00000000 -0.00163638 0.00186817 -Pr 2.57066897 2.92839515 4.95243465 0.00000000 0.00163638 -0.00186817 -Pr 2.57066898 5.31125914 2.23204797 0.00000000 0.00000000 -0.00000000 -Pr 2.57178533 2.59176350 -0.15003547 -0.00036462 -0.00182583 -0.00159929 -Pr 7.71020190 8.03438308 4.61730968 0.00036462 0.00182583 0.00159929 -13 -Lattice="5.63812822 0.0 0.0 2.81906411 4.88276227 0.0 2.81906411 1.62758742 10.35755429" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-28.73945922 dataset=Alexandria pbc="T T T" -Na 8.45719233 4.88276227 5.19077067 -0.00000000 -0.00000000 0.00318356 -Na 2.81906411 1.62758742 5.16678362 0.00000000 0.00000000 -0.00318356 -Na 5.63812822 3.25517485 0.43217745 0.00000000 0.00000000 -0.00004027 -Na 5.63812822 3.25517484 9.92537684 -0.00000000 -0.00000000 0.00004027 -Na 5.63812825 3.25517486 3.58740045 0.00000000 0.00000000 -0.00526081 -Na 5.63812819 3.25517483 6.77015384 -0.00000000 -0.00000000 0.00526081 -Ag 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -Ag 8.45719230 3.26168371 7.98641316 -0.00000000 -0.00333953 0.00328467 -Ag 7.05329711 5.69330152 7.98641316 -0.00289212 0.00166976 0.00328467 -Ag 9.86108750 5.69330152 7.98641316 0.00289212 0.00166976 0.00328467 -Ag 1.41516894 0.81704817 2.37114113 -0.00289212 -0.00166976 -0.00328467 -Ag 2.81906414 3.24866598 2.37114113 0.00000000 0.00333953 -0.00328467 -Ag 4.22295933 0.81704817 2.37114113 0.00289212 -0.00166976 -0.00328467 -5 -Lattice="4.7614008 -0.0 -0.0 2.3807004 6.52084204 0.18014758 2.3807004 2.6850318 5.94511886" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-16.09741052 dataset=Alexandria pbc="T T T" -K 7.14210120 6.62192572 4.40599774 0.00000000 -0.00116495 -0.00077512 -K 2.38070040 2.58394812 1.71926870 -0.00000000 0.00116495 0.00077512 -Sb 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 4.76140080 3.79377194 4.27875512 0.00000000 0.00134998 -0.00202893 -Sb 4.76140080 5.41210190 1.84651132 -0.00000000 -0.00134998 0.00202893 -11 -Lattice="8.81004732 -0.0 -0.70564371 4.40502367 5.9754093 -0.35282186 2.24779996 -0.0 6.61169767" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-42.89095473 dataset=Alexandria pbc="T T T" -Pr 8.70991998 0.00000000 4.02101473 0.00285379 0.00000000 -0.00443036 -Pr 6.75295097 5.97540930 1.53221737 -0.00285379 -0.00000000 0.00443036 -Pr 7.97788107 4.18142149 4.85684567 -0.00224109 0.00221894 0.00107008 -Pr 11.89001354 4.18142149 0.34356457 0.00224109 0.00221894 -0.00107008 -Pr 7.48498988 1.79398781 0.69638643 0.00224109 -0.00221894 -0.00107008 -Pr 3.57285741 1.79398781 5.20966753 -0.00224109 -0.00221894 0.00107008 -Tl 5.52892364 0.00000000 2.95302698 -0.00000000 0.00000000 -0.00000000 -Tl 6.65281922 1.52106195 6.25887617 -0.00000000 -0.00717440 0.00000000 -Tl 8.81005173 4.45434735 -0.70564407 0.00000000 0.00717440 -0.00000000 -Tl 5.52891928 3.19299396 2.95302733 -0.00000000 -0.00343774 0.00000000 -Tl 9.93395167 2.78241534 2.60020477 0.00000000 0.00343774 -0.00000000 -10 -Lattice="5.76107185 0.0 0.0 0.0 5.91229614 0.0 0.0 0.0 5.91229614" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-18.0801344 dataset=Alexandria pbc="T T T" -Cd 1.51881298 4.00410682 4.86433739 -0.00014997 0.00416765 -0.00416765 -Cd 1.51881298 4.86433739 1.90818932 -0.00014997 -0.00416765 -0.00416765 -Cd 4.24225887 1.04795875 1.90818932 0.00014997 0.00416765 -0.00416765 -Cd 4.24225887 4.86433739 4.00410682 0.00014997 -0.00416765 0.00416765 -Cd 4.24225887 4.00410682 1.04795875 0.00014997 0.00416765 0.00416765 -Cd 4.24225887 1.90818932 4.86433739 0.00014997 -0.00416765 -0.00416765 -Cd 1.51881298 1.90818932 1.04795875 -0.00014997 -0.00416765 0.00416765 -Cd 1.51881298 1.04795875 4.00410682 -0.00014997 0.00416765 0.00416765 -Ni 0.00000000 2.95614807 2.95614807 0.00000000 -0.00000000 -0.00000000 -Ni 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -8 -Lattice="7.78188866 0.0 -0.0 0.0 7.78188866 0.0 -3.89094432 -3.89094433 5.50984415" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-18.11527598 dataset=Alexandria pbc="T T T" -Sr -0.00334799 1.94547216 4.13238311 -0.00013396 -0.00000000 0.00000000 -Sr 0.00334801 -1.94547216 4.13238311 0.00013396 -0.00000000 -0.00000000 -Sr 1.94547217 3.88759633 1.37746104 -0.00000000 -0.00013396 -0.00000000 -Sr 5.83641650 3.89429233 1.37746104 -0.00000000 0.00013396 0.00000000 -Sr 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -Sr 3.89094433 0.00000000 2.75492208 0.00000000 -0.00000000 0.00000000 -H 3.89094433 3.89094433 0.00000000 0.00000000 -0.00000000 0.00000000 -H 0.00000000 3.89094433 2.75492208 -0.00000000 -0.00000000 0.00000000 -9 -Lattice="3.95740802 0.0 -0.0 1.97870401 5.29189549 0.09015043 1.97870401 1.86264208 8.77814029" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-53.1344505 dataset=Alexandria pbc="T T T" -Ho 1.97870401 2.05714589 5.31485930 0.00000000 -0.00259054 0.00207154 -Ho 5.93611203 5.09739168 3.55343142 -0.00000000 0.00259054 -0.00207154 -Ho 5.93611005 4.96716151 7.26521983 0.00000000 0.00062118 0.00299335 -Ho 1.97870599 2.18737606 1.60307089 -0.00000000 -0.00062118 -0.00299335 -Ho 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 -Co 3.95740998 2.90341611 7.32742753 -0.00000000 -0.00623723 -0.00249009 -Co 3.95740606 4.25112146 1.54086319 0.00000000 0.00623723 0.00249009 -Co 3.95741000 4.21133816 5.42245531 -0.00000000 -0.00456481 -0.00298211 -Co 3.95740604 2.94319941 3.44583541 0.00000000 0.00456481 0.00298211 -8 -Lattice="3.92213082 0.0 0.0 0.0 5.6205732 0.27039339 0.0 -0.85068093 5.56239012" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-45.62320195 dataset=Alexandria pbc="T T T" -Ga 0.98053271 1.35168074 3.76210136 0.00000000 0.00200607 -0.00501430 -Ga 2.94159812 3.41821153 2.07068215 0.00000000 -0.00200607 0.00501430 -Pt 2.94159812 0.52743562 2.21279624 0.00000000 -0.00542629 0.00275449 -Pt 2.94159812 -0.07819683 4.93076874 0.00000000 0.00227647 -0.00255220 -Pt 2.94159812 2.70634534 4.87676380 0.00000000 -0.00592699 0.00340054 -Pt 0.98053271 4.24245665 3.61998727 0.00000000 0.00542629 -0.00275449 -Pt 0.98053271 4.84808910 0.90201477 0.00000000 -0.00227647 0.00255220 -Pt 0.98053271 2.06354693 0.95601971 0.00000000 0.00592699 -0.00340054 -16 -Lattice="6.86279765 0.00416435 0.0 -0.02035187 6.86276873 0.0 0.0 0.0 6.90660262" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-27.99047681 dataset=Alexandria pbc="T T T" -Na 0.02606183 6.81652054 1.76645451 0.00150665 -0.00150128 0.00057320 -Na 5.05367840 1.80683233 0.00000000 0.00101236 -0.00100875 0.00000000 -Na 0.02606183 6.81652054 5.14014811 0.00150665 -0.00150128 -0.00057320 -Li 3.36461395 6.80713117 1.78604626 0.00124608 0.00161171 -0.00123812 -Li 3.36577651 3.48871520 1.77556950 -0.00086165 0.00085858 -0.00101097 -Li 0.04737756 3.47802327 1.78604626 -0.00160725 -0.00125183 -0.00123812 -Li 5.01600132 5.05676557 0.00000000 0.00110630 -0.00037714 0.00000000 -Li 1.80363129 1.83289932 0.00000000 0.00038109 -0.00110494 0.00000000 -Li 1.80761255 5.04132279 0.00000000 -0.00185041 0.00184381 0.00000000 -Li 3.36461395 6.80713117 5.12055636 0.00124608 0.00161171 0.00123812 -Li 3.36577651 3.48871520 5.13103312 -0.00086165 0.00085858 0.00101097 -Li 0.04737756 3.47802327 5.12055636 -0.00160725 -0.00125183 0.00123812 -Li 5.02805945 1.83235991 3.45330131 -0.00395363 0.00393954 0.00000000 -Li 5.03104301 5.04105522 3.45330131 -0.00442588 -0.00370022 0.00000000 -Li 1.81939527 1.81791385 3.45330131 0.00368439 0.00443907 0.00000000 -Li 1.80618615 5.04274409 3.45330131 0.00347813 -0.00346573 0.00000000 -15 -Lattice="6.7525509 -0.15435576 0.72060007 -1.0555603 9.08677641 0.25752243 0.39832461 -4.07675498 8.31936254" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-67.79865576 dataset=Alexandria pbc="T T T" -Pr 4.07853269 5.47383732 0.89154957 0.00069427 0.00151479 0.00103770 -Pr 2.01678252 -0.61817165 8.40593547 -0.00069427 -0.00151479 -0.00103770 -Pr 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pr 2.13860027 -2.30466837 5.48990427 -0.00198332 -0.00114535 0.00118198 -Pr 3.95671494 7.16033404 3.80758077 0.00198332 0.00114535 -0.00118198 -Pr 0.35371882 2.07312379 6.45099271 -0.00345469 0.00208290 0.00185939 -Pr 5.74159639 2.78254188 2.84649233 0.00345469 -0.00208290 -0.00185939 -Pr 2.25200307 3.81944356 3.84075454 0.00074973 0.00050222 -0.00114875 -Pr 3.84331214 1.03622211 5.45673050 -0.00074973 -0.00050222 0.00114875 -Pr 3.01569965 4.09516307 7.43724742 0.00109452 0.00060518 0.00195666 -Pr 3.07961556 0.76050260 1.86023762 -0.00109452 -0.00060518 -0.00195666 -Pr 5.54732375 -1.57180568 7.21049709 -0.00023250 -0.00340157 -0.00006120 -Pr 0.54799146 6.42747135 2.08698795 0.00023250 0.00340157 0.00006120 -Tl 5.56037301 4.54595543 5.52924700 0.00041173 0.00201172 -0.00218297 -Tl 0.53494220 0.30971024 3.76823804 -0.00041173 -0.00201172 0.00218297 -5 -Lattice="5.10439435 0.0 0.0 2.55219717 5.69785304 -0.11466735 2.55219717 0.10883526 5.72787854" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-23.36519766 dataset=Alexandria pbc="T T T" -Nd 5.10439432 1.71274846 0.55273333 0.00000000 -0.00341816 -0.00330225 -Nd 2.55219717 2.90334415 2.80660559 0.00000000 -0.00000000 0.00000000 -Nd 5.10439182 4.09393414 5.06047797 -0.00000000 0.00341816 0.00330225 -Ho 5.10439437 5.17166899 1.61312929 -0.00000000 0.00294797 0.00243169 -Ho 5.10439432 0.63501931 4.00008190 0.00000000 -0.00294797 -0.00243169 -10 -Lattice="6.3064843 0.0 0.0 0.0 6.43734195 0.0 -3.15324214 -3.21867097 8.32154799" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-45.37592484 dataset=Alexandria pbc="T T T" -Pr 4.72986322 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -Pr 1.57662108 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -Pr 3.15324216 -0.63521308 6.65274709 0.00000000 0.00375099 0.00147754 -Pr 3.15324215 2.58345152 1.66880090 -0.00000000 0.00375099 -0.00147754 -Pr 0.00000001 0.63521946 6.65274709 0.00000000 -0.00375099 0.00147754 -Pr 0.00000000 3.85388406 1.66880090 -0.00000000 -0.00375099 -0.00147754 -Er 0.00000316 0.82111335 3.24475231 -0.00000000 -0.00427139 -0.00229621 -Er 3.15323900 2.39755763 5.07679568 0.00000000 0.00427139 0.00229621 -Er -0.00000315 4.03979070 5.07679568 0.00000000 -0.00427139 0.00229621 -Er 3.15324531 -0.82111972 3.24475231 -0.00000000 0.00427139 -0.00229621 -15 -Lattice="6.59829358 -0.23615933 0.15829648 -1.15292629 8.07050727 -0.07492584 -0.32886887 -4.09144345 8.37131464" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-66.95886006 dataset=Alexandria pbc="T T T" -Ho 4.35138110 4.51403277 0.14494982 0.00248476 -0.00249838 0.00032754 -Ho 0.76511732 -0.77112828 8.30973546 -0.00248476 0.00249838 -0.00032754 -Ho 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -Ho -0.15157632 5.36856583 5.32503977 -0.00178303 0.00005503 -0.00014195 -Ho 5.26807474 -1.62566134 3.12964551 0.00178303 -0.00005503 0.00014195 -Ho -0.47921214 0.80174030 5.51880388 0.00233960 -0.00037576 -0.00430312 -Ho 5.59571056 2.94116419 2.93588140 -0.00233960 0.00037576 0.00430312 -Ho 2.25953033 3.46905574 3.56982178 0.00015201 -0.00373921 0.00492024 -Ho 2.85696809 0.27384875 4.88486350 -0.00015201 0.00373921 -0.00492024 -Ho 1.70951107 2.71598026 7.14435603 0.00147512 -0.00487483 0.00233864 -Ho 3.40698735 1.02692423 1.31032925 -0.00147512 0.00487483 -0.00233864 -Ho 4.37872742 -2.40224999 6.49576266 0.00151083 -0.00240864 -0.00498378 -Ho 0.73777100 6.14515448 1.95892262 -0.00151083 0.00240864 0.00498378 -Ga 4.33642376 2.89330350 5.72053493 0.00167182 0.00210328 -0.00077110 -Ga 0.78007466 0.84960099 2.73415035 -0.00167182 -0.00210328 0.00077110 -6 -Lattice="5.7270048 0.0 0.0 -0.00020445 9.11668319 0.0 -5.859e-05 0.00074592 9.11665184" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-25.87170234 dataset=Alexandria pbc="T T T" -Zr 2.86336452 2.75156970 6.36569959 0.00015392 0.23145397 -0.23309451 -Zr 5.72673188 7.30996935 7.30930697 0.00048573 0.25687052 0.25747140 -Zr 0.00000988 1.80745976 1.80734487 -0.00048573 -0.25687052 -0.25747140 -Zr 2.86337730 6.36585932 2.75095225 -0.00015392 -0.23145397 0.23309451 -Ti -0.00013152 4.55871455 4.55832592 -0.00000000 -0.00000000 0.00000000 -Ti 2.86350240 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -4 -Lattice="3.07310619 -0.0 -0.0 1.5365531 3.91553675 0.01316871 1.5365531 0.66588258 3.85852327" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-39.8546563 dataset=Alexandria pbc="T T T" -B 1.53655310 1.23107969 3.18971879 -0.00000000 -0.00084917 0.00100483 -B 1.53655310 3.35033964 0.68197319 -0.00000000 0.00084917 -0.00100483 -W 1.53655310 1.14168512 0.96482177 0.00000000 -0.00650734 -0.00549926 -W 4.60965929 3.43973421 2.90687021 -0.00000000 0.00650734 0.00549926 -8 -Lattice="3.69135241 0.0 0.0 0.0 3.69135241 0.0 -1.84567621 -1.8456762 8.16815595" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-56.00558923 dataset=Alexandria pbc="T T T" -V 1.84567434 1.84567803 2.04819623 0.00000000 0.00000000 -0.00635946 -V 1.84567435 0.00000185 8.14350642 -0.00000000 -0.00000000 0.00239509 -V 0.00000186 -0.00000182 6.11995972 -0.00000000 -0.00000000 0.00635946 -V 1.84567620 0.00000000 4.08407797 0.00000000 0.00000000 -0.00000000 -V 1.84567805 -0.00000185 0.02464953 0.00000000 0.00000000 -0.00239509 -Ga 0.00000186 -0.00000183 1.96374337 0.00000000 0.00000000 -0.01936256 -Ga 1.84567434 1.84567804 6.20441258 -0.00000000 -0.00000000 0.01936256 -Ga -0.00000000 1.84567621 4.08407797 0.00000000 0.00000000 -0.00000000 -14 -Lattice="5.31014424 -0.0 0.0 -0.0 6.42525486 0.20987509 -2.65507212 -0.78895207 7.31894142" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-123.67691135 dataset=Alexandria pbc="T T T" -Nb 0.64916144 2.61973267 1.52246100 0.00057619 0.00256729 -0.00166285 -Nb -2.00591068 -0.19605731 5.90141797 0.00057619 -0.00256729 0.00166285 -Nb -0.68920142 4.20586749 4.09137052 0.00333423 -0.01005532 0.00414134 -Nb 1.96587070 4.64306273 3.54238354 0.00333423 0.01005532 -0.00414134 -Nb 3.34427354 1.43043530 3.43744599 -0.00333423 0.01005532 -0.00414134 -Nb 0.68920142 0.99324006 3.98643297 -0.00333423 -0.01005532 0.00414134 -Nb 4.66098280 5.83236010 1.62739854 -0.00057619 0.00256729 -0.00166285 -Nb 2.00591068 3.01657012 6.00635551 -0.00057619 -0.00256729 0.00166285 -Nb 3.37750949 1.60631371 0.05246877 -0.01032794 0.00000000 -0.00000000 -Nb -0.72243737 4.02998908 7.47634774 0.01032794 -0.00000000 0.00000000 -As -0.84590391 2.14625176 5.76030244 0.00708982 0.00111655 0.00232124 -As 1.80916827 0.27742360 1.66357652 0.00708982 -0.00111655 -0.00232124 -As 3.50097603 3.49005103 1.76851407 -0.00708982 -0.00111655 -0.00232124 -As 0.84590385 5.35887919 5.86523999 -0.00708982 0.00111655 0.00232124 -10 -Lattice="4.79000588 0.0 0.0 2.39500294 4.66149223 0.18865476 2.39500294 1.78508325 6.69611848" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-115.97913705 dataset=Alexandria pbc="T T T" -Re 5.59615094 5.03171820 5.83213691 0.00120348 0.00871011 -0.00300467 -Re 7.99115867 4.63814502 4.49502295 0.00120348 -0.00871011 0.00300467 -Re 6.38524084 2.50418550 5.06925255 -0.00410650 -0.00000000 -0.00000000 -Re 3.19477092 3.94238999 1.81552069 0.00410650 0.00000000 0.00000000 -Re 1.58885309 1.80843046 2.38975029 -0.00120348 0.00871011 -0.00300467 -Re 3.98386082 1.41485728 1.05263633 -0.00120348 -0.00871011 0.00300467 -Tc 5.59693803 3.57736258 0.47647018 0.00001586 -0.00153594 0.00276192 -Tc 5.59693798 4.30741739 3.15457120 0.00001586 0.00153594 -0.00276192 -Tc 3.98307378 2.13915809 3.73020204 -0.00001586 -0.00153594 0.00276192 -Tc 3.98307373 2.86921290 6.40830306 -0.00001586 0.00153594 -0.00276192 -11 -Lattice="9.26245658 -0.0 -0.03985848 4.6312283 6.00170713 -0.01992924 2.66670882 -0.0 4.7052532" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-79.58461052 dataset=Alexandria pbc="T T T" -Zr 5.96458270 0.00000000 2.33269736 0.00000000 -0.00000000 0.00000000 -Zr 7.29793244 1.56006605 4.68532398 -0.00000000 -0.00803588 -0.00000000 -Zr 9.26246126 4.44164108 -0.03985850 0.00000000 0.00803588 0.00000000 -Zr 5.96457807 3.16045612 2.33269738 -0.00000000 -0.00514776 -0.00000000 -Zr 10.59581563 2.84125101 2.31276810 0.00000000 0.00514776 0.00000000 -Sc 9.15374153 0.00000000 2.70997350 -0.00394568 0.00000000 -0.00213655 -Sc 7.40665217 6.00170713 1.93549198 0.00394568 -0.00000000 0.00213655 -Sc 8.73667256 4.34505657 4.21623899 0.00298272 -0.00180839 0.00129836 -Sc 12.45494934 4.34505657 0.40929725 -0.00298272 -0.00180839 -0.00129836 -Sc 7.82372114 1.65665056 0.42922649 -0.00298272 0.00180839 -0.00129836 -Sc 4.10544436 1.65665056 4.23616823 0.00298272 0.00180839 0.00129836 -6 -Lattice="2.91275747 0.0 -0.0 0.0 4.72214642 0.0 -1.45637873 0.0 7.05729147" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-17.16959805 dataset=Alexandria pbc="T T T" -Al 1.45637874 1.18053660 1.54927294 0.00000000 -0.00000000 0.01076731 -Al 1.45637727 3.54160981 3.12596946 0.00000000 -0.00000000 0.00008693 -Al 0.00000147 1.18053660 3.93132201 -0.00000000 -0.00000000 -0.00008693 -Al 0.00000000 3.54160981 5.50801853 -0.00000000 -0.00000000 -0.01076731 -Zn 1.45637872 1.18053660 6.26251730 0.00000000 0.00000000 0.00470355 -Zn 0.00000002 3.54160981 0.79477417 -0.00000000 -0.00000000 -0.00470355 -15 -Lattice="6.7599181 1.3e-07 4.4e-07 3.37995977 5.85426038 4.4e-07 3.37995848 1.95141971 5.13741389" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-125.72919002 dataset=Alexandria pbc="T T T" -V 6.75991817 3.90284011 2.56870739 0.00000000 0.00000000 -0.00000000 -V 6.75991861 6.16653807 1.54409939 0.00000000 -0.00558902 -0.03520690 -V 4.79949821 2.77099125 1.54409919 0.00484025 0.00279452 -0.03520690 -V 8.72033822 2.77099131 1.54409939 -0.00484023 0.00279452 -0.03520690 -V 4.79949813 5.03468891 3.59331538 0.00484023 -0.00279452 0.03520690 -V 6.75991774 1.63914215 3.59331538 -0.00000000 0.00558902 0.03520690 -V 8.72033814 5.03468897 3.59331558 -0.00484025 -0.00279452 0.03520690 -V 6.75991823 6.32716937 4.13747878 -0.00000001 -0.02476961 0.02759550 -V 4.66038676 2.69067523 4.13747850 0.02145111 0.01238480 0.02759550 -V 8.85944880 2.69067531 4.13747878 -0.02145112 0.01238480 0.02759550 -V 4.66038755 5.11500491 0.99993599 0.02145112 -0.01238480 -0.02759550 -V 6.75991812 1.47851085 0.99993599 0.00000001 0.02476961 -0.02759550 -V 8.85944959 5.11500499 0.99993627 -0.02145111 -0.01238480 -0.02759550 -Si 6.75991785 3.90283992 4.86206212 0.00000000 0.00000000 -0.00208356 -Si 6.75991850 3.90284030 0.27535265 -0.00000000 -0.00000000 0.00208356 -10 -Lattice="2.44512122 0.0 0.0 1.22256061 6.04299489 0.87201025 1.22256061 2.50056872 7.53485916" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-87.19186892 dataset=Alexandria pbc="T T T" -Mn 2.44512122 0.97973443 0.66996726 -0.00000000 -0.02164804 -0.00986440 -Mn 2.44512122 7.56382918 7.73690215 0.00000000 0.02164804 0.00986440 -Mn 2.44512122 4.97880256 2.37211277 0.00000000 0.01509936 0.00534239 -Mn 2.44512122 3.56476105 6.03475664 -0.00000000 -0.01509936 -0.00534239 -Mn 1.22256182 3.23525065 3.81569027 0.00000000 0.00458875 -0.00136770 -Mn 3.66768062 5.30831296 4.59117914 -0.00000000 -0.00458875 0.00136770 -Fe 3.66768183 7.53454490 5.61509367 0.00000000 0.00414779 0.00776447 -Fe 1.22256061 1.00901871 2.79177574 -0.00000000 -0.00414779 -0.00776447 -Fe 3.66768183 5.56089771 6.96113483 -0.00000000 -0.02009089 -0.00293471 -Fe 1.22256061 2.98266590 1.44573458 0.00000000 0.02009089 0.00293471 -12 -Lattice="6.83509838 0.0 0.0 0.0 6.83509838 -0.0 -3.41754919 -3.41754919 5.54690272" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-23.15542884 dataset=Alexandria pbc="T T T" -Cd 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -Cd 3.41754919 3.41754919 0.00000000 -0.00000000 -0.00000000 -0.00000000 -Cd 1.06607720 4.48362639 1.53409235 0.00161607 0.00161607 -0.00064617 -Cd 2.35147199 1.06607720 1.53409235 -0.00161607 0.00161607 -0.00064617 -Cd 4.48362639 5.76902118 1.53409235 0.00161607 -0.00161607 -0.00064617 -Cd 1.06607720 2.35147199 4.01281037 0.00161607 -0.00161607 0.00064617 -Cd -1.06607720 -2.35147199 4.01281037 -0.00161607 0.00161607 0.00064617 -Cd -2.35147199 1.06607720 4.01281037 0.00161607 0.00161607 0.00064617 -Cd 2.35147199 -1.06607720 4.01281037 -0.00161607 -0.00161607 0.00064617 -Cd 5.76902118 2.35147199 1.53409235 -0.00161607 -0.00161607 -0.00064617 -Pt 0.00000000 0.00000000 2.77345136 -0.00000000 -0.00000000 -0.00000000 -Pt 3.41754919 3.41754919 2.77345136 -0.00000000 -0.00000000 -0.00000000 -10 -Lattice="5.4767795 0.0302641 -0.0 -2.08257668 5.06546187 0.0 -1.69710141 -2.54786299 4.49254061" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-34.4216279 dataset=Alexandria pbc="T T T" -Li 1.14049531 0.11941174 3.64070590 0.00749799 0.00062285 -0.00592828 -Li 1.36779712 3.64629454 0.85183921 -0.00231464 0.00715893 0.00592828 -Li 3.18188255 -1.81550570 3.64451580 -0.00419082 -0.00260867 -0.00738977 -Li 0.87823286 -0.28107188 0.84802481 -0.00079224 -0.00487242 0.00738977 -Li -0.16305548 2.25165906 1.39824549 -0.00079224 -0.00487242 -0.00738977 -Li -1.63908388 3.23482412 3.09429512 -0.00419082 -0.00260867 0.00738977 -Li -1.59789444 0.10427969 3.09810502 0.00749799 0.00062285 0.00592828 -Li 2.40908546 1.11356360 1.39443110 -0.00231464 0.00715893 -0.00592828 -N -0.57570442 -0.86430662 4.49254061 -0.00020029 -0.00030069 0.00000000 -N 2.16268533 -0.84917457 2.24627030 -0.00020029 -0.00030069 0.00000000 -10 -Lattice="4.42784265 -0.00808979 -0.0 2.37298427 8.06920618 0.0 1.18649213 4.03460309 11.14484797" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-30.18395214 dataset=Alexandria pbc="T T T" -Bi 3.52534929 9.38554905 11.14484797 -0.03197490 0.04874544 0.00000000 -Bi 4.46196976 2.71017043 0.00000000 0.03197490 -0.04874544 -0.00000000 -Bi 3.52247344 6.93340696 8.48680374 -0.09175036 0.02017551 -0.00919098 -Bi 5.65134011 9.19692368 8.48680374 0.09175036 -0.02017551 -0.00919098 -Bi 2.33597894 2.89879580 2.65804423 -0.09175036 0.02017551 0.00919098 -Bi 4.46484561 5.16231252 2.65804423 0.09175036 -0.02017551 0.00919098 -I 2.37298427 8.06920618 2.05250764 -0.00000000 0.00000000 0.05660952 -I 5.61433478 4.02651330 9.09234033 0.00000000 -0.00000000 -0.05660952 -I 3.99365952 6.04785974 5.57242399 0.00000000 0.00000000 0.00000000 -I 2.80716739 2.01325665 5.57242399 -0.00000000 -0.00000000 0.00000000 -15 -Lattice="7.22876928 0.74125318 0.55040641 3.61816623 6.30185962 0.55040641 3.61816623 2.34934124 5.87341278" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-39.40223013 dataset=Alexandria pbc="T T T" -Li 7.23255087 4.69622702 3.48711280 -0.00000000 0.00000000 -0.00000000 -Li 4.73479471 4.60276644 1.82111570 -0.00227992 -0.00006825 -0.00152585 -Li 4.73479471 3.07438845 3.87944029 -0.00227992 -0.00148039 0.00037593 -Li 6.13095931 2.45256556 1.82111570 -0.00098993 -0.00205493 -0.00152585 -Li 8.33414243 6.93988848 5.15310990 0.00098993 0.00205493 0.00152585 -Li 9.73030703 4.78968760 5.15310990 0.00227992 0.00006825 0.00152585 -Li 9.73030703 6.31806559 3.09478531 0.00227992 0.00148039 -0.00037593 -Li 2.40007964 4.02186208 0.41296710 -0.00113215 -0.00407485 0.00046308 -Li 2.40007964 1.55841543 3.73058410 -0.00113215 -0.00073513 -0.00403466 -Li 4.65042414 0.55615845 0.41296710 -0.00418297 0.00062365 0.00046308 -Li 9.81467760 8.83629559 6.56125850 0.00418297 -0.00062365 -0.00046308 -Li 12.06502210 5.37059196 6.56125850 0.00113215 0.00407485 -0.00046308 -Li 12.06502210 7.83403861 3.24364150 0.00113215 0.00073513 0.00403466 -Ir 3.56845424 2.31706234 1.72049982 0.00177639 0.00115344 0.00085647 -Ir 10.89664750 7.07539170 5.25372578 -0.00177639 -0.00115344 -0.00085647 -15 -Lattice="3.25749372 0.0 0.0 -1.62874686 7.10830179 -0.4324456 0.0 -2.13467356 9.76795711" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-54.14812571 dataset=Alexandria pbc="T T T" -Na 1.62874686 4.55990988 0.75013089 -0.00000000 0.00036886 -0.00141164 -Na 0.00000000 0.41371835 8.58538062 0.00000000 -0.00036886 0.00141164 -Na 1.62874523 3.79418981 4.16423144 0.00000000 -0.00322218 -0.00364334 -Na 0.00000163 1.17943842 5.17128007 -0.00000000 0.00322218 0.00364334 -Na 0.00000163 1.94205440 1.99974195 0.00000000 -0.00294173 0.00384175 -Na 1.62874523 3.03157383 7.33576956 -0.00000000 0.00294173 -0.00384175 -Na 1.62874849 -0.67104665 3.15538057 0.00000000 -0.00079522 0.00172673 -Na -0.00000163 5.64467488 6.18013094 -0.00000000 0.00079522 -0.00172673 -Na 1.62874686 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -F 1.62874523 1.58461688 3.57487501 0.00000000 -0.00452410 -0.00017231 -F 0.00000163 3.38901135 5.76063650 -0.00000000 0.00452410 0.00017231 -F 1.62874525 2.28823681 0.39252440 0.00000000 -0.00511053 -0.00051390 -F 0.00000161 2.68539142 8.94298711 -0.00000000 0.00511053 0.00051390 -F -0.00000161 -0.28127666 1.55632167 -0.00000000 0.00360074 -0.00136344 -F 1.62874847 5.25490489 7.77918984 0.00000000 -0.00360074 0.00136344 -14 -Lattice="6.36011082 -0.0 0.0 -0.0 8.4699172 0.20551058 -3.18005541 -1.07744173 8.12425541" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-72.64064337 dataset=Alexandria pbc="T T T" -Sm 0.88412816 3.42720356 1.59071043 0.00776602 -0.01315584 0.00089345 -Sm -2.29592725 -0.26968669 6.63630027 0.00776602 0.01315584 -0.00089345 -Sm -0.46939389 5.13987094 4.51680642 0.00200983 -0.00087064 0.00175095 -Sm 2.71066152 6.48756313 3.91571486 0.00200983 0.00087064 -0.00175095 -Sm 3.64944930 2.25260453 3.81295957 -0.00200983 0.00087064 -0.00175095 -Sm 0.46939389 0.90491234 4.41405113 -0.00200983 -0.00087064 0.00175095 -Sm 5.47598266 7.66216216 1.69346572 -0.00776602 -0.01315584 0.00089345 -Sm 2.29592725 3.96527191 6.73905556 -0.00776602 0.01315584 -0.00089345 -Sm 0.96927822 1.04003757 8.17563306 0.00849251 -0.00000000 0.00000000 -Sm 2.21077719 6.35243790 0.15413293 -0.00849251 0.00000000 -0.00000000 -Sb -1.10005081 2.70343772 6.53617326 0.00956626 -0.01037284 0.00416186 -Sb 2.08000460 0.45407915 1.69083744 0.00956626 0.01037284 -0.00416186 -Sb 4.28010622 4.68903775 1.79359273 -0.00956626 0.01037284 -0.00416186 -Sb 1.10005081 6.93839632 6.63892855 -0.00956626 -0.01037284 0.00416186 -18 -Lattice="5.09263127 0.0 0.0 2.54631564 4.41034805 0.0 2.54631564 1.47011602 13.52370388" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-36.94059355 dataset=Alexandria pbc="T T T" -Li 5.09263127 2.94023203 6.76185194 -0.00000000 0.00000000 -0.00000000 -Li 2.54631309 1.47011455 2.39002877 -0.00000000 -0.00000000 -0.00802574 -Li 7.63894946 4.41034952 11.13367511 0.00000000 0.00000000 0.00802574 -Li 5.09263382 2.94023351 11.05325695 0.00000000 0.00000000 0.00252410 -Li 5.09262873 2.94023056 2.47044693 -0.00000000 -0.00000000 -0.00252410 -Li 2.54631564 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 -Li 1.27315782 2.20517402 0.00000000 -0.00000000 0.00000000 -0.00000000 -Li 3.81947345 2.20517402 0.00000000 -0.00000000 0.00000000 -0.00000000 -Li 6.41098729 3.70138230 8.73521174 0.00027515 0.00015886 0.00472300 -Li 5.09263382 1.41792711 8.73521174 0.00000000 -0.00031771 0.00472300 -Li 3.77427526 3.70138230 8.73521174 -0.00027515 0.00015886 0.00472300 -Li 3.77427781 2.17907736 4.78849214 -0.00027515 -0.00015886 -0.00472300 -Li 5.09263382 4.46253696 4.78849214 -0.00000000 0.00031771 -0.00472300 -Li 6.41098474 2.17907736 4.78849214 0.00027515 -0.00015886 -0.00472300 -Ag 2.54631564 1.47011602 10.27776300 0.00000000 0.00000000 0.00087477 -Ag 7.63894691 4.41034805 3.24594088 -0.00000000 -0.00000000 -0.00087477 -Ag 2.54631312 1.47011456 7.27714833 0.00000000 0.00000000 0.00245762 -Ag 7.63894943 4.41034951 6.24655555 -0.00000000 -0.00000000 -0.00245762 -11 -Lattice="6.14077187 -0.29605213 -0.2888114 -0.14007322 6.14630829 -0.28881141 -0.14007323 -0.13656147 6.15157448" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-29.21170293 dataset=Alexandria pbc="T T T" -Ag 5.56018856 1.64303194 0.19043534 0.00010027 -0.00258712 0.00133265 -Ag 1.78364785 0.32695117 5.51028309 -0.00258374 0.00133635 0.00013286 -Ag 0.37212371 5.55253151 1.63781385 0.00127033 0.00006804 -0.00261932 -Ag 2.08575890 2.03346720 1.98373356 0.00232347 0.00226522 0.00220982 -Ag 3.77486652 3.68022749 3.59021811 -0.00232347 -0.00226522 -0.00220982 -Ag 5.48850171 0.16116318 3.93613782 -0.00127033 -0.00006804 0.00261932 -Ag 4.07697757 5.38674352 0.06366858 0.00258374 -0.00133635 -0.00013286 -Ag 0.30043686 4.07066275 5.38351633 -0.00010027 0.00258712 -0.00133265 -Au 3.00034932 -0.21630680 2.93138154 -0.00000000 -0.00000000 0.00000000 -Au -0.14007322 3.00487341 2.93138153 -0.00000000 -0.00000000 0.00000000 -Au 3.00034933 2.92512808 -0.28881141 -0.00000000 -0.00000000 0.00000000 -15 -Lattice="4.35360271 0.13293093 -0.23548956 -0.31838435 6.57147845 -0.66210853 -0.93675835 -4.09730925 6.70111315" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-91.5290063 dataset=Alexandria pbc="T T T" -Ni 2.79545236 4.01819392 0.97571674 -0.01414508 0.00221386 0.01108949 -Ni 0.30300765 -1.41109379 4.82779832 0.01414508 -0.00221386 -0.01108949 -Ni 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -Ni 0.70328127 3.54384783 2.31075312 0.00624373 0.00077219 -0.00038713 -Ni 2.39517874 -0.93674770 3.49276194 -0.00624373 -0.00077219 0.00038713 -Ni -0.54305729 0.89276740 4.21264244 -0.00194953 0.00577413 0.00005964 -Ni 3.64151730 1.71433273 1.59087262 0.00194953 -0.00577413 -0.00005964 -Ni 1.39921964 2.00010660 0.53889373 0.00581843 0.00181037 -0.00652573 -Ni 1.69924037 0.60699353 5.26462133 -0.00581843 -0.00181037 0.00652573 -Ni 0.84908548 2.86360937 4.72808478 -0.00711588 -0.01266451 -0.00209149 -Ni 2.24937453 -0.25650924 1.07543028 0.00711588 0.01266451 0.00209149 -Ni 2.54906466 -1.67333055 5.91306758 0.00429688 -0.00503701 0.00504431 -Ni 0.54939535 4.28043068 -0.10955252 -0.00429688 0.00503701 -0.00504431 -Ir 2.92103844 3.26619456 3.39566217 0.00412030 0.00413478 0.00312204 -Ir 0.17742157 -0.65909443 2.40785289 -0.00412030 -0.00413478 -0.00312204 -5 -Lattice="3.62017092 0.0 0.0 0.0 3.62017092 0.0 -1.81008546 -1.81008546 12.79850831" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-23.51899936 dataset=Alexandria pbc="T T T" -Pm 1.81008727 1.81008365 2.52040999 0.00000000 0.00000000 -0.00360461 -Pm 0.00000000 0.00000000 5.09965292 -0.00000000 -0.00000000 0.00374770 -Pm 1.81008546 1.81008546 7.69885539 0.00000000 0.00000000 -0.00374770 -Pm -0.00000181 0.00000181 10.27809832 -0.00000000 -0.00000000 0.00360461 -Dy 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -12 -Lattice="3.89535559 -0.0 0.0 0.0 6.05764249 0.0 0.0 0.0 10.64826975" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-73.03853959 dataset=Alexandria pbc="T T T" -Ce 2.92151669 4.71094782 1.10283416 0.00000000 -0.00058450 0.00205251 -Ce 0.97383890 4.37551592 6.42696904 0.00000000 0.00058450 0.00205251 -Ce 2.92151669 1.68212657 4.22130071 0.00000000 -0.00058450 -0.00205251 -Ce 0.97383890 1.34669467 9.54543559 0.00000000 0.00058450 -0.00205251 -Si 2.92151669 5.36368727 8.51161243 0.00000000 0.00081461 -0.00399384 -Si 2.92151669 4.76914250 4.16824762 -0.00000000 -0.00076522 -0.00470742 -Si 0.97383890 4.31732124 9.49238250 0.00000000 0.00076522 -0.00470742 -Si 0.97383890 3.72277647 3.18747756 0.00000000 -0.00081461 -0.00399384 -Si 2.92151669 2.33486602 7.46079219 0.00000000 0.00081461 0.00399384 -Si 2.92151669 1.74032125 1.15588725 0.00000000 -0.00076522 0.00470742 -Si 0.97383890 1.28849999 6.48002213 -0.00000000 0.00076522 0.00470742 -Si 0.97383890 0.69395522 2.13665732 0.00000000 -0.00081461 0.00399384 +Lattice="4.78177887 2.76076132 2.50658107 -4.78177887 2.76076132 2.50658107 0.0 -5.52152264 2.50658107" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-154.30733972 stress="-0.03532503442831414 -0.0 -0.0 -0.0 -0.03532503442207263 -0.0 -0.0 -0.0 -0.03492376142154727" free_energy=-154.30733972 dataset=MAD index=338 pbc="T T T" +B 2.14737998 -1.80215142 2.50658107 -0.04013011 -0.06950738 0.00000000 +B -2.63439889 -0.95860990 2.50658107 -0.04013011 0.06950738 0.00000000 +B 0.48701892 2.76076132 2.50658107 0.08026021 -0.00000000 0.00000000 +B 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 +Fe -2.15803191 -3.73782092 3.75987161 0.03009619 0.05212813 0.00000000 +Fe -2.15803191 3.73782092 3.75987161 0.03009619 -0.05212813 0.00000000 +Fe 4.31606383 -0.00000000 3.75987161 -0.06019238 -0.00000000 0.00000000 +O -1.89209089 -0.20097718 5.11347920 -0.07819972 0.07879752 0.02117191 +O 0.77199410 -1.73908737 2.40626401 0.10734051 -0.02832418 -0.02117191 +O -1.89209089 0.20097718 2.40626401 -0.07819972 -0.07879752 -0.02117191 +O 1.12009679 1.53811019 2.40626401 -0.02914080 0.10712170 -0.02117191 +O 1.12009679 -1.53811019 5.11347920 -0.02914080 -0.10712170 0.02117191 +O 0.77199410 1.73908737 5.11347920 0.10734051 0.02832418 0.02117191 +O 4.09343669 1.56851768 2.50658107 0.02873743 0.04977469 0.00000000 +O -0.68834218 -4.32927900 2.50658107 0.02873743 -0.04977469 0.00000000 +O -3.40509450 2.76076132 2.50658107 -0.05747486 -0.00000000 0.00000000 +O 2.83362846 -0.61353418 2.50658107 -0.01274272 -0.02207104 0.00000000 +O -1.94815041 -2.14722714 2.50658107 -0.01274272 0.02207104 0.00000000 +O -0.88547805 2.76076132 2.50658107 0.02548544 -0.00000000 0.00000000 +Y 0.00000000 -0.00000000 3.75987161 -0.00000000 -0.00000000 0.00000000 12 -Lattice="3.86148135 0.0 0.0 0.0 8.18317617 0.0 0.0 0.0 11.34864962" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-34.76658081 dataset=Alexandria pbc="T T T" -Na 2.89611101 6.72215132 1.35173641 0.00000000 0.00594923 -0.00047568 -Na 0.96537034 5.55261293 7.02606122 -0.00000000 -0.00594923 -0.00047568 -Na 2.89611101 2.63056324 4.32258840 0.00000000 0.00594923 0.00047568 -Na 0.96537034 1.46102485 9.99691321 -0.00000000 -0.00594923 0.00047568 -Te 2.89611101 2.96391908 7.76065046 -0.00000000 -0.00051279 -0.00027500 -Te 0.96537034 1.12766901 2.08632565 0.00000000 0.00051279 -0.00027500 -Te 2.89611101 7.05550716 9.26232397 -0.00000000 -0.00051279 0.00027500 -Te 0.96537034 5.21925709 3.58799916 0.00000000 0.00051279 0.00027500 -Te 2.89611101 3.16331346 0.81268225 0.00000000 0.00066067 0.00204065 -Te 0.96537034 0.92827463 6.48700706 -0.00000000 -0.00066067 0.00204065 -Te 2.89611101 7.25490154 4.86164256 0.00000000 0.00066067 -0.00204065 -Te 0.96537034 5.01986271 10.53596737 -0.00000000 -0.00066067 -0.00204065 -9 -Lattice="4.18599016 0.0 0.0 2.09299508 6.35814193 -3.44e-06 2.09299508 3.44e-06 6.35814193" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-19.12043776 dataset=Alexandria pbc="T T T" -Zn 2.09299301 0.22243921 2.46642461 -0.00000000 -0.00381576 -0.00538661 -Zn 4.18599223 3.89171732 0.22243577 0.00000000 0.00538661 -0.00381576 -Zn 4.18599227 2.46642805 6.13570272 -0.00000000 -0.00538661 0.00381576 -Zn 6.27898731 6.13570616 3.89171388 0.00000000 0.00381576 0.00538661 -Ga 2.09299508 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -Ga 2.09299510 4.17449622 2.03976877 -0.00000000 0.00116506 -0.00358993 -Ga 4.18599018 4.31837316 4.17449278 0.00000000 0.00358993 0.00116506 -Ga 4.18599014 2.03977221 2.18364571 -0.00000000 -0.00358993 -0.00116506 -Ga 6.27898522 2.18364915 4.31836972 0.00000000 -0.00116506 0.00358993 -8 -Lattice="5.75216394 0.0 0.0 0.0 7.54126442 -6e-08 0.0 -3.77063216 6.5309266" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-30.10316339 dataset=Alexandria pbc="T T T" -Sn 4.17414957 -0.00000000 4.35395107 -0.00761018 0.00000000 0.00000000 -Sn 1.29806760 3.77063226 2.17697547 -0.00761018 0.00000000 0.00000000 -Bi 2.72333142 -1.81592760 6.52576781 0.00253673 -0.00170128 -0.00300885 -Bi 5.59941339 5.58655986 0.00515873 0.00253673 0.00170128 0.00300885 -Bi 5.59941339 4.74351689 4.83552333 0.00253673 -0.00345638 -0.00003107 -Bi 2.72333142 2.78881233 4.84068213 0.00253673 -0.00175510 0.00297777 -Bi 2.72333142 -0.97288463 1.69540321 0.00253673 0.00345638 0.00003107 -Bi 5.59941339 0.98181993 1.69024441 0.00253673 0.00175510 -0.00297777 -6 -Lattice="3.25617088 0.0 0.0 0.0 3.25617088 0.0 0.0 0.0 9.93982061" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-63.51078884 dataset=Alexandria pbc="T T T" -Nb 0.00000000 0.00000000 6.55127861 0.00000000 -0.00000000 -0.00301383 -Nb 1.62808544 1.62808544 8.26406914 -0.00000000 0.00000000 0.00068088 -Nb 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 1.62808544 1.62808544 1.67575147 0.00000000 0.00000000 -0.00068088 -Nb 0.00000000 0.00000000 3.38854200 0.00000000 -0.00000000 0.00301383 -Re 1.62808544 1.62808544 4.96991030 0.00000000 0.00000000 0.00000000 +Lattice="4.07429304 0.0 -0.01004339 0.0 6.63382047 0.0 -0.38270259 0.0 6.31521522" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-80.57264366 stress="-0.02659895218588375 -0.0 0.0009663767713867269 -0.0 -0.02926058090061977 -0.0 0.0009663767713867269 -0.0 -0.03419328991496916" free_energy=-80.57264366 dataset=MAD index=339 pbc="T T T" +F 1.56927149 1.65845512 5.51376268 -0.00272818 -0.00000000 -0.00459547 +F 2.12231896 4.97536535 0.79140915 0.00272818 -0.00000000 0.00459547 +O 3.64476167 6.17912117 5.19634447 0.10971810 0.17003248 0.07015472 +O 3.64476167 3.77160954 5.19634447 0.10971810 -0.17003248 0.07015472 +O 0.04682878 2.86221093 1.10882736 -0.10971810 0.17003248 -0.07015472 +O 0.04682878 0.45469930 1.10882736 -0.10971810 -0.17003248 -0.07015472 +O 3.48813357 1.65845512 3.41802293 -0.31069181 -0.00000000 0.14128148 +O 0.20345688 4.97536535 2.88714890 0.31069181 0.00000000 -0.14128148 +Sc 3.59658654 1.65845512 5.54047991 -0.01930609 -0.00000000 -0.01404458 +Sc 0.09500391 4.97536535 0.76469192 0.01930609 -0.00000000 0.01404458 +Se 0.59490119 1.65845512 2.23158473 0.55880315 -0.00000000 0.19842243 +Se 3.09668926 4.97536535 4.07358710 -0.55880315 0.00000000 -0.19842243 +44 +Lattice="5.67268467 0.0 0.0 0.0 5.78133915 0.0 0.0 0.0 16.88104706" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-247.50523768 stress="-0.03440141009702094 -0.0 -0.0 -0.0 -0.03195306644434591 -0.0 -0.0 -0.0 -0.031656602506579284" free_energy=-247.50523768 dataset=MAD index=340 pbc="T T T" +F 2.51509934 4.36066420 1.03794941 0.30340464 -0.42500527 -0.31972605 +F 5.35144167 4.31134452 15.84309765 0.30340464 0.42500527 0.31972605 +F 3.15758533 1.46999463 7.40257412 -0.30340464 -0.42500527 0.31972605 +F 0.32124300 1.42067495 9.47847294 -0.30340464 0.42500527 -0.31972605 +F 2.10595747 3.92762600 10.51860794 0.23390920 -0.61745463 -0.00676064 +F 4.94229980 4.74438272 6.36243912 0.23390920 0.61745463 0.00676064 +F 3.56672720 1.03695643 14.80296265 -0.23390920 -0.61745463 0.00676064 +F 0.73038487 1.85371315 2.07808441 -0.23390920 0.61745463 -0.00676064 +F 1.95097507 5.31618012 12.46538009 0.17727952 -0.13469608 0.55375200 +F 4.78731735 3.35582861 4.41566697 0.17727952 0.13469608 -0.55375200 +F 3.72170966 2.42551054 12.85619050 -0.17727952 -0.13469608 -0.55375200 +F 0.88536732 0.46515903 4.02485656 -0.17727952 0.13469608 0.55375200 +F 1.27318319 5.18287244 8.62700879 -0.02535430 -0.19894676 -0.60587311 +F 4.10952553 3.48913629 8.25403827 -0.02535430 0.19894676 0.60587311 +F 4.39950148 2.29220286 16.69456180 0.02535430 -0.19894676 0.60587311 +F 1.56315914 0.59846671 0.18648526 0.02535430 0.19894676 -0.60587311 +F 5.22331059 4.84999432 10.69940767 -0.52542354 -0.29784141 0.04068654 +F 2.38696825 3.82201441 6.18163939 -0.52542354 0.29784141 -0.04068654 +F 0.44937408 1.95932474 14.62216292 0.52542354 -0.29784141 -0.04068654 +F 3.28571642 0.93134483 2.25888414 0.52542354 0.29784141 0.04068654 +F 5.20398284 4.19232438 13.49325708 0.28056056 0.42253653 -0.41029865 +F 2.36764051 4.47968434 3.38778998 0.28056056 -0.42253653 0.41029865 +F 0.46870183 1.30165481 11.82831351 -0.28056056 0.42253653 0.41029865 +F 3.30504416 1.58901477 5.05273355 -0.28056056 -0.42253653 -0.41029865 +Na 1.50525272 3.06576235 12.80580716 -0.00711887 -0.00608546 -0.01235699 +Na 4.34159506 5.60624638 4.07523990 -0.00711887 0.00608546 0.01235699 +Na 4.16743195 0.17509277 12.51576343 0.00711887 -0.00608546 0.01235699 +Na 1.33108961 2.71557680 4.36528363 0.00711887 0.00608546 -0.01235699 +Na 1.35251500 5.68281074 14.78192498 -0.00360392 0.01335334 -0.00531714 +Na 4.18885734 2.98919799 2.09912208 -0.00360392 -0.01335334 0.00531714 +Na 4.32016967 2.79214116 10.53964561 0.00360392 0.01335334 0.00531714 +Na 1.48382733 0.09852841 6.34140145 0.00360392 -0.01335334 -0.00531714 +Na 4.44334810 5.73863136 8.52797833 -0.01015344 -0.00814839 -0.00176574 +Na 1.60700576 2.93337737 8.35306873 -0.01015344 0.00814839 0.00176574 +Na 1.22933657 2.84796178 16.79359226 0.01015344 -0.00814839 0.00176574 +Na 4.06567891 0.04270779 0.08745480 0.01015344 0.00814839 -0.00176574 +Nb 1.43687356 5.73593523 2.11207879 0.37595055 0.24242562 0.09958222 +Nb 4.27321589 2.93607350 14.76896827 0.37595055 -0.24242562 -0.09958222 +Nb 4.23581111 2.84526565 6.32844474 -0.37595055 0.24242562 -0.09958222 +Nb 1.39946878 0.04540392 10.55260232 -0.37595055 -0.24242562 0.09958222 +O 2.75199848 3.79312737 14.99964221 -1.11827929 0.63750892 0.17884454 +O 5.58834081 4.87888136 1.88140485 -1.11827929 -0.63750892 -0.17884454 +O 2.92068619 0.90245779 10.32192838 1.11827929 0.63750892 -0.17884454 +O 0.08434386 1.98821178 6.55911868 1.11827929 -0.63750892 0.17884454 +2 +Lattice="3.12117915 0.0 0.0 0.0 3.12117915 0.0 0.0 0.0 3.12117915" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-13.10002095 stress="-0.0301888116903422 -0.0 -0.0 -0.0 -0.0301888116903422 -0.0 -0.0 -0.0 -0.0301888116903422" free_energy=-13.10002095 dataset=MAD index=341 pbc="T T T" +Ni 1.56058958 1.56058958 1.56058958 -0.00000000 0.00000000 0.00000000 +Sc 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +30 +Lattice="5.79184969 0.0 0.0 -2.89592484 5.01588896 0.0 0.0 0.0 14.3420584" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-193.06199595 stress="-0.05170651851643846 0.0 -0.0 0.0 -0.05170651851643846 -0.0 -0.0 -0.0 -0.053264900374958714" free_energy=-193.06199595 dataset=MAD index=342 pbc="T T T" +Ba -0.00000003 3.34392599 5.91410612 -0.00000000 -0.00000000 -0.03098733 +Ba -0.00000003 3.34392599 1.25692308 -0.00000000 -0.00000000 0.03098733 +Ba 2.89592488 1.67196297 13.08513532 -0.00000000 -0.00000000 -0.03098733 +Ba 2.89592488 1.67196297 8.42795228 -0.00000000 -0.00000000 0.03098733 +Ba 0.00000000 0.00000000 3.58551460 -0.00000000 -0.00000000 0.00000000 +Ba 0.00000000 0.00000000 10.75654380 -0.00000000 -0.00000000 -0.00000000 +In 0.00000000 0.00000000 7.17102920 -0.00000000 -0.00000000 0.00000000 +In 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 +Ir -0.00000003 3.34392599 11.99930467 -0.00000000 -0.00000000 0.16248046 +Ir -0.00000003 3.34392599 9.51378293 -0.00000000 -0.00000000 -0.16248046 +Ir 2.89592488 1.67196297 4.82827547 -0.00000000 -0.00000000 0.16248046 +Ir 2.89592488 1.67196297 2.34275373 -0.00000000 -0.00000000 -0.16248046 +O -1.38708811 4.14476167 13.13384554 -0.20429240 0.11794827 0.15978456 +O -1.38708811 4.14476167 8.37924221 -0.20429240 0.11794827 -0.15978456 +O 0.00000003 1.74225453 13.13384554 0.00000000 -0.23589654 0.15978456 +O 0.00000003 1.74225453 8.37924221 0.00000000 -0.23589654 -0.15978456 +O 4.28301302 0.87112729 5.96281634 0.20429240 -0.11794827 0.15978456 +O 4.28301302 0.87112729 1.20821286 0.20429240 -0.11794827 -0.15978456 +O 2.89592482 3.27363443 5.96281634 -0.00000000 0.23589654 0.15978456 +O 2.89592482 3.27363443 1.20821286 -0.00000000 0.23589654 -0.15978456 +O 1.38708818 4.14476167 13.13384554 0.20429240 0.11794827 0.15978456 +O 1.38708818 4.14476167 8.37924221 0.20429240 0.11794827 -0.15978456 +O 1.50883667 0.87112729 5.96281634 -0.20429240 -0.11794827 0.15978456 +O 1.50883667 0.87112729 1.20821286 -0.20429240 -0.11794827 -0.15978456 +O 1.51831889 2.46732416 3.58551460 -0.49618705 0.28647373 -0.00000000 +O 2.89592482 0.08124070 3.58551460 0.00000000 -0.57294745 -0.00000000 +O 1.37760596 2.54856480 10.75654380 0.49618705 -0.28647373 -0.00000000 +O 0.00000003 4.93464826 10.75654380 -0.00000000 0.57294745 -0.00000000 +O 4.27353075 2.46732416 3.58551460 0.49618705 0.28647373 -0.00000000 +O -1.37760590 2.54856480 10.75654380 -0.49618705 -0.28647373 0.00000000 +30 +Lattice="5.79184969 0.0 0.0 -2.89592484 5.01588896 0.0 0.0 0.0 14.3420584" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-193.06199616 stress="-0.051705509932254284 0.0 -0.0 0.0 -0.051705509932254284 -0.0 -0.0 -0.0 -0.053264238974719665" free_energy=-193.06199616 dataset=MAD index=343 pbc="T T T" +Ba -0.00000003 3.34392599 5.91410612 0.00000000 -0.00000000 -0.03098625 +Ba -0.00000003 3.34392599 1.25692308 0.00000000 -0.00000000 0.03098625 +Ba 2.89592488 1.67196297 13.08513532 0.00000000 -0.00000000 -0.03098625 +Ba 2.89592488 1.67196297 8.42795228 0.00000000 -0.00000000 0.03098625 +Ba 0.00000000 0.00000000 3.58551460 0.00000000 -0.00000000 0.00000000 +Ba 0.00000000 0.00000000 10.75654380 0.00000000 -0.00000000 0.00000000 +In 0.00000000 0.00000000 7.17102920 0.00000000 -0.00000000 0.00000000 +In 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 +Ir -0.00000003 3.34392599 11.99930467 0.00000000 -0.00000000 0.16250173 +Ir -0.00000003 3.34392599 9.51378293 0.00000000 -0.00000000 -0.16250173 +Ir 2.89592488 1.67196297 4.82827547 0.00000000 -0.00000000 0.16250173 +Ir 2.89592488 1.67196297 2.34275373 0.00000000 -0.00000000 -0.16250173 +O -1.38708811 4.14476167 13.13384554 -0.20429494 0.11794974 0.15978580 +O -1.38708811 4.14476167 8.37924221 -0.20429494 0.11794974 -0.15978580 +O 0.00000003 1.74225453 13.13384554 0.00000000 -0.23589948 0.15978580 +O 0.00000003 1.74225453 8.37924221 0.00000000 -0.23589948 -0.15978580 +O 4.28301302 0.87112729 5.96281634 0.20429494 -0.11794974 0.15978580 +O 4.28301302 0.87112729 1.20821286 0.20429494 -0.11794974 -0.15978580 +O 2.89592482 3.27363443 5.96281634 -0.00000000 0.23589948 0.15978580 +O 2.89592482 3.27363443 1.20821286 -0.00000000 0.23589948 -0.15978580 +O 1.38708818 4.14476167 13.13384554 0.20429494 0.11794974 0.15978580 +O 1.38708818 4.14476167 8.37924221 0.20429494 0.11794974 -0.15978580 +O 1.50883667 0.87112729 5.96281634 -0.20429494 -0.11794974 0.15978580 +O 1.50883667 0.87112729 1.20821286 -0.20429494 -0.11794974 -0.15978580 +O 1.51831889 2.46732416 3.58551460 -0.49618989 0.28647536 -0.00000000 +O 2.89592482 0.08124070 3.58551460 0.00000000 -0.57295073 0.00000000 +O 1.37760596 2.54856480 10.75654380 0.49618989 -0.28647536 0.00000000 +O 0.00000003 4.93464826 10.75654380 -0.00000000 0.57295073 0.00000000 +O 4.27353075 2.46732416 3.58551460 0.49618989 0.28647536 -0.00000000 +O -1.37760590 2.54856480 10.75654380 -0.49618989 -0.28647536 -0.00000000 20 -Lattice="6.88414551 0.0 0.0 0.0 10.53286933 0.0 0.0 -5.26643466 9.12173241" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-74.85263753 dataset=Alexandria pbc="T T T" -Pr 6.87132888 5.26643472 3.04057744 -0.00319111 -0.00000000 -0.00000000 -Pr 3.42925613 -0.00000005 6.08115497 -0.00319111 -0.00000000 0.00000000 -Pr 6.31544067 5.26643472 6.89266880 0.00134010 -0.00000000 -0.00153516 -Pr 6.31544067 8.60244896 1.11452264 0.00134010 -0.00132949 0.00076758 -Pr 6.31544067 1.93042047 1.11452264 0.00134010 0.00132949 0.00076758 -Pr 2.87336792 -0.00000005 2.22906361 0.00134010 0.00000000 0.00153516 -Pr 2.87336792 -3.33601429 8.00720977 0.00134010 0.00132949 -0.00076758 -Pr 2.87336792 3.33601420 8.00720977 0.00134010 -0.00132949 -0.00076758 -Pr 1.25002245 0.00000006 8.66261893 0.00025218 0.00000000 0.00137308 -Pr 1.25002245 2.23561874 4.79041378 0.00025218 0.00118912 -0.00068654 -Pr 1.25002245 -2.23561863 4.79041378 0.00025218 -0.00118912 -0.00068654 -Pr 4.69209521 5.26643461 0.45911348 0.00025218 -0.00000000 -0.00137308 -Pr 4.69209521 3.03081593 4.33131863 0.00025218 -0.00118912 0.00068654 -Pr 4.69209521 7.50205330 4.33131863 0.00025218 0.00118912 0.00068654 -Mg 5.99599773 0.00000000 3.98189379 -0.00052857 -0.00000000 -0.00439123 -Mg 5.99599773 -1.81801348 7.13078551 -0.00052857 -0.00380292 0.00219561 -Mg 5.99599773 1.81801349 7.13078551 -0.00052857 0.00380292 0.00219561 -Mg 2.55392498 5.26643467 5.13983862 -0.00052857 0.00000000 0.00439123 -Mg 2.55392498 7.08444815 1.99094690 -0.00052857 0.00380292 -0.00219561 -Mg 2.55392498 3.44842118 1.99094690 -0.00052857 -0.00380292 -0.00219561 -13 -Lattice="5.31923346 -0.0 0.0 2.65961673 4.6065913 0.0 2.65961673 1.53553043 9.73725439" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-91.46268679 dataset=Alexandria pbc="T T T" -Hf 7.97885019 4.60659130 4.83995098 0.00000000 0.00000000 -0.00204200 -Hf 2.65961673 1.53553043 4.89730341 -0.00000000 -0.00000000 0.00204200 -Hf 5.31923343 3.07106085 0.51191580 -0.00000000 -0.00000000 0.00211063 -Hf 5.31923349 3.07106088 9.22533859 0.00000000 0.00000000 -0.00211063 -Hf 5.31923346 3.07106087 3.52797231 0.00000000 0.00000000 -0.00642022 -Hf 5.31923346 3.07106086 6.20928208 -0.00000000 -0.00000000 0.00642022 -Al 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -Al 7.97885016 3.09243304 7.51885058 -0.00000000 -0.00040316 0.00264950 -Al 6.66755066 5.36367040 7.51885058 -0.00034915 0.00020158 0.00264950 -Al 9.29014967 5.36367040 7.51885058 0.00034915 0.00020158 0.00264950 -Al 1.34831725 0.77845133 2.21840381 -0.00034915 -0.00020158 -0.00264950 -Al 2.65961676 3.04968869 2.21840381 0.00000000 0.00040316 -0.00264950 -Al 3.97091626 0.77845133 2.21840381 0.00034915 -0.00020158 -0.00264950 -12 -Lattice="5.58155987 -0.0 -0.0 -2.79077993 4.73945187 -0.27931935 0.0 -2.38304827 14.30396044" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-52.33391579 dataset=Alexandria pbc="T T T" -Ho -0.00000279 0.61350368 9.49324331 -0.00000000 -0.00120252 -0.01886880 -Ho 2.79078273 1.74289992 4.53139778 0.00000000 0.00120252 0.01886880 -Ho 0.00000282 0.01071861 3.02029251 0.00000000 0.01923724 0.00028287 -Ho 2.79077712 2.34568499 11.00434858 -0.00000000 -0.01923724 -0.00028287 -Ho 2.79078276 1.59341725 1.02025465 -0.00000000 -0.00262964 0.00722618 -Ho 2.79077994 -1.19152414 7.15198022 -0.00000000 -0.00000000 -0.00000000 -Ho -0.00000282 0.76298635 13.00438644 0.00000000 0.00262964 -0.00722618 -Er -0.00000279 0.32327675 6.21564697 0.00000000 0.00037572 0.00628684 -Er 2.79078273 2.03312685 7.80899412 -0.00000000 -0.00037572 -0.00628684 -Er 0.00000279 3.18024659 2.55007652 0.00000000 0.00782350 0.03126405 -Er 2.79077715 -0.82384299 11.47456457 -0.00000000 -0.00782350 -0.03126405 -Er 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -10 -Lattice="5.62228564 0.0 0.0 0.0 5.62228564 0.0 0.0 0.0 5.17455055" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-64.25385869 dataset=Alexandria pbc="T T T" -Ru 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ru 2.81114282 2.81114282 2.58727528 -0.00000000 0.00000000 0.00000000 -Pt 0.56209830 1.60354187 1.95874213 0.00956987 -0.00455422 0.00395786 -Pt 5.06018734 4.01874377 1.95874213 -0.00956987 0.00455422 0.00395786 -Pt 1.60354187 5.06018734 3.21580842 -0.00455422 -0.00956987 -0.00395786 -Pt 4.01874377 0.56209830 3.21580842 0.00455422 0.00956987 -0.00395786 -Pt 2.24904452 4.41468469 0.62853315 -0.00956987 -0.00455422 -0.00395786 -Pt 3.37324112 1.20760095 0.62853315 0.00956987 0.00455422 -0.00395786 -Pt 1.20760095 2.24904452 4.54601740 0.00455422 -0.00956987 0.00395786 -Pt 4.41468469 3.37324112 4.54601740 -0.00455422 0.00956987 0.00395786 -16 -Lattice="5.55059665 0.00030437 0.00030225 2.77570494 7.40228799 0.00014466 2.7757021 0.00014565 7.40228336" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-150.91715577 dataset=Alexandria pbc="T T T" -Hf 4.20983429 0.00049095 5.94792042 0.04591057 -0.01438992 0.07287174 -Hf 4.20993507 7.40209554 1.45462893 0.02248997 -0.01001852 -0.09077976 -Hf 9.66777172 5.94825175 7.40238652 -0.02249493 0.09105506 0.01074742 -Hf 4.11646747 1.45466724 0.00049387 -0.04581350 -0.07320218 0.01363353 -Hf 5.55120120 2.64252646 4.76061068 -0.00076281 -0.03614901 0.03485417 -Hf 5.55120183 4.76025088 2.64207535 -0.00077074 0.05002869 -0.04865853 -Hf 8.32624233 4.76075959 4.76039737 0.00652865 0.04313360 0.03871331 -Hf 2.77536280 2.64193184 2.64238217 -0.00464820 -0.03749381 -0.04431234 -Hf 7.02905861 0.00047146 4.42687899 -0.04358079 -0.00477659 0.01687826 -Hf 7.02937558 7.40246168 2.97602485 -0.05922442 -0.01295611 -0.01257991 -Hf 6.84832687 4.42685587 7.40242020 0.05920134 0.01234176 0.01312745 -Hf 1.29723851 2.97570907 0.00011748 0.04357875 -0.01656981 0.00444555 -Co 8.32626046 2.17230076 5.23086829 0.00004083 0.02227540 -0.02171969 -Co 2.77566488 5.23042940 2.17186931 0.00005657 -0.00963776 0.00914252 -Co 5.55128697 5.23067009 5.23057067 -0.00191733 -0.01470518 -0.01167231 -Co 5.55078991 2.17203151 2.17219698 0.00140603 0.01106438 0.01530858 -10 -Lattice="6.21550794 -0.3968943 0.0 -2.85237327 5.53660824 -0.0 -1.68156733 -2.56985697 5.41832359" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-75.03920991 dataset=Alexandria pbc="T T T" -Ti 2.74117578 1.10891053 1.68658559 -0.00042052 0.00245793 -0.00169769 -Ti -1.76299285 0.38599861 3.73173258 0.00242067 0.00059881 0.00169769 -Ti -0.36657816 1.30735762 1.02257621 -0.00042052 0.00245793 0.00169769 -Ti -3.18917942 3.15430273 4.39575280 0.00242067 0.00059881 -0.00169769 -Ti 0.33680622 2.38230551 4.39575280 -0.00242067 -0.00059881 -0.00169769 -Ti -2.48579508 4.22925056 1.02257621 0.00042052 -0.00245793 0.00169769 -Ti 0.62195886 4.03080347 1.68658559 0.00042052 -0.00245793 -0.00169769 -Ti 1.76299280 -0.38599861 3.73173258 -0.00242067 -0.00059881 0.00169769 -Si 1.68156733 2.56985697 0.00000000 -0.00000000 0.00000000 0.00000000 -Si -1.42618663 2.76830412 2.70916179 -0.00000000 0.00000000 0.00000000 -3 -Lattice="4.07609203 0.00043805 0.00187285 2.03838049 3.53094444 0.00024432 2.03965173 -1.17039466 7.15124565" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-13.47682429 dataset=Alexandria pbc="T T T" -La 6.16808507 2.29078578 7.09685713 0.00000000 0.00000000 -0.00000000 -Br 2.08962790 2.28410622 1.86350709 0.00031437 0.00003494 -0.01111260 -Br 2.09242736 -0.06355111 5.17670351 -0.00031437 -0.00003494 0.01111260 -3 -Lattice="3.53354946 0.0 0.0 -1.76677473 3.05805838 0.14095554 0.0 -0.37165897 6.12247815" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-19.24411724 dataset=Alexandria pbc="T T T" -Er 1.76677473 0.89686385 1.77247659 0.00000000 0.00114322 0.00649540 -Er 0.00000000 1.78953556 4.49095710 -0.00000000 -0.00114322 -0.00649540 -C 0.00000000 -0.18582948 3.06123908 0.00000000 0.00000000 -0.00000000 -10 -Lattice="7.30936268 -0.04472136 0.24653764 -3.6910235 6.30913055 0.24653764 -0.40982668 -0.70953051 11.33035167" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-22.87078383 dataset=Alexandria pbc="T T T" -As 5.41980820 1.04669027 0.24653764 -0.00034730 0.00020060 -0.00000000 -As -1.80146902 5.21771892 0.24653764 0.00034730 -0.00020060 -0.00000000 -I 2.05281526 3.55402689 4.86377368 -0.00396175 -0.00685895 0.00908075 -I 0.13467239 4.74772010 9.99300845 -0.00380659 0.00233408 0.00261408 -I 3.07384011 0.80715858 1.83041850 0.00380659 -0.00233408 -0.00261408 -I 1.15569724 2.00085179 6.95965327 0.00396175 0.00685895 -0.00908075 -I -0.83673986 3.06591983 1.83041850 -0.00392386 0.00213105 -0.00261408 -I 3.05734182 5.29315777 2.13002278 0.00138217 0.00239295 -0.00353412 -I 4.04525236 2.48895885 9.99300845 0.00392386 -0.00213105 0.00261408 -I 0.15117068 0.26172091 9.69340417 -0.00138217 -0.00239295 0.00353412 -19 -Lattice="6.29171482 -0.01747301 -0.01542267 0.87474543 6.23063408 -0.01542267 0.87474543 0.75838476 6.18432627" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-75.52506505 dataset=Alexandria pbc="T T T" -Cu 4.80358891 4.16460436 0.93344260 0.00248583 0.00215516 -0.00078517 -Cu 2.10983144 4.55042391 4.01646169 -0.00015387 0.00253323 0.00223597 -Cu 7.24786298 6.28373542 5.54638053 -0.00128549 -0.00111449 -0.00098371 -Cu 0.79334270 0.68781041 0.60710040 0.00128549 0.00111449 0.00098371 -Cu 0.43737272 0.37919238 3.09216313 0.00000000 0.00000000 0.00000000 -Cu 0.43737272 3.11531704 -0.00771133 0.00000000 0.00000000 0.00000000 -Cu 3.14585741 -0.00873651 -0.00771133 0.00000000 0.00000000 0.00000000 -Cu 2.50033997 4.35562094 -0.01542267 0.00025668 -0.00029606 0.00000000 -Cu 4.66612028 0.21535647 1.84507853 -0.00025668 0.00003676 0.00029377 -Cu 0.87474543 2.40056842 4.32382507 0.00000000 0.00025930 -0.00029377 -Cu 4.66612028 1.85754013 -0.01542267 -0.00025668 0.00029606 0.00000000 -Cu 2.50033997 0.52555528 4.32382507 0.00025668 -0.00003676 -0.00029377 -Cu 0.87474543 4.58845042 1.84507853 0.00000000 -0.00025930 0.00029377 -Cu 5.93137424 2.42112192 2.13701924 0.00015387 -0.00253323 -0.00223597 -Cu 3.23761677 2.80694147 5.22003833 -0.00248583 -0.00215516 0.00078517 -Cu 3.23761677 5.52818861 2.13701924 -0.00248583 0.00051148 -0.00223597 -Cu 4.80358891 1.44335722 4.01646169 0.00248583 -0.00051148 0.00223597 -Sb 2.73347559 2.36986232 2.09177462 0.00303438 0.00263074 0.00232204 -Sb 5.30773009 4.60168351 4.06170631 -0.00303438 -0.00263074 -0.00232204 -10 -Lattice="5.9233064 0.0 0.0 0.0 5.78885606 2.07088322 0.0 0.74533362 9.2305256" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-47.6219406 dataset=Alexandria pbc="T T T" -Y 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -Y 2.96165320 0.37266681 4.61526280 0.00000000 -0.00000000 -0.00000000 -Tm 0.42535453 2.43371183 2.67583689 -0.00428182 0.00321978 -0.00436032 -Tm 3.38700773 3.72781104 4.01030913 -0.00428182 -0.00321978 0.00436032 -Tm 5.49795187 4.10047785 8.62557193 0.00428182 -0.00321978 0.00436032 -Tm 2.53629867 2.80637864 7.29109969 0.00428182 0.00321978 -0.00436032 -Tm 5.63168236 1.66359504 5.94109815 0.00167335 -0.00238044 -0.00017288 -Tm 2.67002916 5.24326145 9.97557347 0.00167335 0.00238044 0.00017288 -Tm 0.29162404 4.87059464 5.36031067 -0.00167335 0.00238044 0.00017288 -Tm 3.25327724 1.29092823 1.32583535 -0.00167335 -0.00238044 -0.00017288 -8 -Lattice="3.7831345 0.0 0.0 0.0 4.84469049 0.0 0.0 0.0 6.27345112" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-52.31959726 dataset=Alexandria pbc="T T T" -Ho 0.00000000 1.21117262 4.27128170 -0.00000000 -0.00000000 -0.23305627 -Ho 0.00000000 3.63351787 2.00216942 -0.00000000 0.00000000 0.23305627 -Co 0.00000000 3.63351787 5.48028514 0.00000000 0.00000000 -0.02656192 -Co 0.00000000 1.21117262 0.79316598 -0.00000000 0.00000000 0.02656192 -Co 1.89156725 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -Co 1.89156725 2.42234524 0.00000000 -0.00000000 -0.00000000 -0.00000000 -Co 1.89156725 3.63351787 4.15688520 -0.00000000 -0.00000000 -0.42597310 -Co 1.89156725 1.21117262 2.11656592 -0.00000000 -0.00000000 0.42597310 -9 -Lattice="3.45082941 -0.00122898 -0.00107649 1.71759895 7.72288479 -0.41294619 1.71759895 0.6077657 7.70999967" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-44.13301312 dataset=Alexandria pbc="T T T" -Bi 1.71759895 7.52668104 -0.18895100 0.00000000 0.00151569 -0.00173038 -Bi 1.71759895 3.17567586 4.77835581 -0.00000000 -0.00151569 0.00173038 -Bi 1.71759895 5.35117845 2.29470240 0.00000000 0.00000000 -0.00000000 -Bi 1.72108741 2.86972570 0.12112751 -0.00418633 0.00250014 0.00218994 -Bi 5.16493990 7.83140215 4.46720089 0.00418633 -0.00250014 -0.00218994 -Pt 3.43789362 5.52268494 5.01097890 0.00188275 0.00063841 -0.00503264 -Pt 1.72029465 0.34349741 2.51992370 0.00188275 -0.00490472 0.00129565 -Pt 5.16573266 5.78620869 7.28734917 -0.00188275 -0.00063841 0.00503264 -Pt 3.44813369 2.63474565 2.48135081 -0.00188275 0.00490472 -0.00129565 -16 -Lattice="7.18949734 0.0 -0.0 0.0 7.18949734 0.0 -3.59474866 -3.59474867 6.45774431" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-37.23425344 dataset=Alexandria pbc="T T T" -Mg 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -Mg 3.59474867 3.59474867 0.00000000 0.00000000 -0.00000000 -0.00000000 -Mg 1.15972172 -2.43502696 4.44350605 -0.00878153 -0.00878153 0.00429491 -Mg -1.15972170 2.43502696 4.44350605 0.00878153 0.00878153 0.00429491 -Mg 2.43502697 1.15972171 4.44350605 0.00878153 -0.00878153 0.00429491 -Mg -2.43502695 -1.15972171 4.44350605 -0.00878153 0.00878153 0.00429491 -Mg 2.43502696 6.02977563 2.01423826 0.00878153 0.00878153 -0.00429491 -Mg 4.75447038 1.15972171 2.01423826 -0.00878153 -0.00878153 -0.00429491 -Mg 1.15972171 2.43502696 2.01423826 -0.00878153 0.00878153 -0.00429491 -Mg 6.02977563 4.75447038 2.01423826 0.00878153 -0.00878153 -0.00429491 -Al 3.59474867 3.59474867 3.22887215 0.00000000 -0.00000000 -0.00000000 -Al 0.00000000 0.00000000 3.22887215 0.00000000 -0.00000000 -0.00000000 -Al -2.66533926 0.92940940 6.45774431 -0.00365218 -0.00365218 0.00000000 -Al 6.26008794 2.66533927 0.00000000 0.00365218 0.00365218 -0.00000000 -Al 2.66533927 0.92940940 0.00000000 0.00365218 -0.00365218 -0.00000000 -Al 0.92940222 2.66534646 6.45774431 -0.00365218 0.00365218 0.00000000 -6 -Lattice="4.5634518 0.0 0.0 0.0 4.5634518 0.0 0.0 0.0 14.47835418" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-9.67785932 dataset=Alexandria pbc="T T T" -Na 2.28172590 2.28172590 7.23917709 -0.00000000 0.00000000 0.00000000 -Sr 0.00000000 0.00000000 9.40420589 -0.00000000 0.00000000 0.00291019 -Sr 2.28172590 2.28172590 11.99508956 0.00000000 -0.00000000 -0.00294261 -Sr 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -Sr 2.28172590 2.28172590 2.48326462 -0.00000000 -0.00000000 0.00294261 -Sr 0.00000000 0.00000000 5.07414829 -0.00000000 0.00000000 -0.00291019 -15 -Lattice="4.74208081 -0.12663329 0.96734596 -0.74723436 6.23382217 0.26833437 0.65800953 -2.77626477 7.69263078" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-81.54685539 dataset=Alexandria pbc="T T T" -Pd 3.08094961 3.45215148 1.38011554 -0.02202851 0.02508443 -0.00380821 -Pd 1.57190637 -0.12122737 7.54819557 0.02202851 -0.02508443 0.00380821 -Pd 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -Pd 1.25637182 4.34366553 5.70221344 0.03406765 -0.05580686 0.01242883 -Pd 3.39648416 -1.01274142 3.22609767 -0.03406765 0.05580686 -0.01242883 -Pd 0.32971916 1.68769997 5.83078706 0.00234786 0.00745364 0.03463572 -Pd 4.32313682 1.64322414 3.09752405 -0.00234786 -0.00745364 -0.03463572 -Pd 1.72123246 2.57081702 3.63883080 -0.00537810 0.03418672 -0.01248380 -Pd 2.93162352 0.76010709 5.28948031 0.00537810 -0.03418672 0.01248380 -Pd 2.49544569 2.52064914 7.37797552 0.02000877 0.00537180 -0.01261197 -Pd 2.15741029 0.81027497 1.55033559 -0.02000877 -0.00537180 0.01261197 -Pd 4.16415330 -1.08911174 6.96003154 0.01114070 0.06738446 0.01980918 -Pd 0.48870268 4.42003585 1.96827957 -0.01114070 -0.06738446 -0.01980918 -Rh 3.87195957 3.43280757 5.15226872 -0.04459650 -0.03787446 0.00682078 -Rh 0.78089641 -0.10188346 3.77604239 0.04459650 0.03787446 -0.00682078 -9 -Lattice="2.8593489 0.0 0.0 1.42967445 6.07996067 -0.0 1.42967445 0.0 6.07996067" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-86.45890184 dataset=Alexandria pbc="T T T" -V 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -Cr 2.85934747 0.00000000 4.02995285 0.00000000 -0.00000000 -0.03985887 -Cr 2.85935033 6.07996067 2.05000782 -0.00000000 0.00000000 0.03985887 -Cr 2.85934890 4.04683818 4.04683818 -0.00000000 0.00181469 0.00181469 -Cr 2.85935033 4.02995285 0.00000000 0.00000000 -0.03985887 0.00000000 -Cr 1.42967445 4.04683818 2.03312249 -0.00000000 0.00181469 -0.00181469 -Cr 2.85934747 2.05000782 6.07996067 -0.00000000 0.03985887 -0.00000000 -Cr 2.85934890 2.03312249 2.03312249 0.00000000 -0.00181469 -0.00181469 -Cr 4.28902335 2.03312249 4.04683818 0.00000000 -0.00181469 0.00181469 +Lattice="1.54296817 1.20894112 -7.39326069 1.54803368 -6.1077025 0.01132289 -6.19201403 -1.576e-05 -0.00373679" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-158.35484177 stress="-0.05394764248079085 -0.00017225003561854496 0.0001776839059465572 -0.00017225003561854496 -0.0512407639358808 -0.0025004915238368707 0.0001776839059465572 -0.0025004915238368707 -0.05132222499847877" free_energy=-158.35484177 dataset=MAD index=344 pbc="T T T" +P 0.76714918 -0.55402807 -3.41482141 0.00523275 0.18901273 -0.01282423 +P -3.86816136 -4.34474907 -3.97085318 -0.00523275 -0.18901273 0.01282423 +P 0.78694715 -4.95316320 -1.30772572 0.00163713 0.04952623 -0.04230718 +P -3.88795932 0.05438600 -6.07794887 -0.00163713 -0.04952623 0.04230718 +P -0.78113525 -2.52653684 -0.87406024 -0.00454226 -0.14315956 0.22683298 +P -2.31987692 -2.37224029 -6.51161443 0.00454226 0.14315956 -0.22683298 +P -0.76717467 0.14319703 -6.04693373 0.00072662 -0.00788545 0.05010960 +P -2.33383751 -5.04197417 -1.33874086 -0.00072662 0.00788545 -0.05010960 +P -2.32164652 -0.53088428 -3.37036247 -0.00997926 0.20226612 -0.00226988 +P -0.77936568 -4.36789287 -4.01531205 0.00997926 -0.20226612 0.00226988 +P -3.86444016 -2.42018843 -1.01502168 -0.00258085 -0.09546800 0.20419528 +P 0.76342798 -2.47858871 -6.37065291 0.00258085 0.09546800 -0.20419528 +Tc 0.71021073 -3.12177016 -2.65689834 0.04925703 -0.03485735 -0.04431781 +Tc -3.81122291 -1.77700698 -4.72877625 -0.04925703 0.03485735 0.04431781 +Tc -0.84669406 -1.76380218 -4.76482382 0.06025816 0.04163192 0.03209095 +Tc -2.25431812 -3.13497496 -2.62085077 -0.06025816 -0.04163192 -0.03209095 +Tc -2.21717778 -0.63579083 -0.97524803 -0.07233014 -0.03488131 -0.09407719 +Tc -0.88383440 -4.26298631 -6.41042656 0.07233014 0.03488131 0.09407719 +Tc -5.52592276 -0.66876282 -1.02372209 0.08804381 -0.05332805 -0.11232902 +Tc 2.42491058 -4.23001432 -6.36195250 -0.08804381 0.05332805 0.11232902 +18 +Lattice="-0.47977047 -5.70367475 0.00533963 -5.59421405 -0.01192198 -0.00889555 -2.39823958 -0.82499407 -8.38746487" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-92.90997444 stress="-0.018899847393154524 0.0003473213020185896 -0.0003390337200955866 0.0003473213020185896 -0.01790554134766713 -0.00018188257537704797 -0.0003390337200955866 -0.00018188257537704797 -0.018696626820732597" free_energy=-92.90997444 dataset=MAD index=345 pbc="T T T" +Ge -2.67474588 -1.97869319 -1.89558687 0.03622917 0.01073087 -0.03540418 +Ge -5.79747822 -4.56189761 -6.49543392 -0.03622917 -0.01073087 0.03540418 +Li -3.73454206 -4.70710711 -0.51178908 -0.01443809 -0.01001548 0.00207124 +Li -4.73768204 -1.83348369 -7.87923171 0.01443809 0.01001548 -0.00207124 +Li -4.88956027 -2.41079267 -0.67928718 -0.01488552 0.00107430 0.00704711 +Li -3.58266383 -4.12979813 -7.71173361 0.01488552 -0.00107430 -0.00704711 +O -1.17577442 -2.14118660 -0.92838722 0.21257545 -0.01153420 0.13081896 +O -7.29644968 -4.39940420 -7.46263357 -0.21257545 0.01153420 -0.13081896 +O -2.37439288 -1.49099292 -3.54374450 0.02549830 0.04957337 -0.21858679 +O -6.09783122 -5.04959788 -4.84727629 -0.02549830 -0.04957337 0.21858679 +O -3.67719154 -3.44927001 -1.88296075 -0.13932779 -0.21572986 0.02364967 +O -4.79503256 -3.09132079 -6.50806004 0.13932779 0.21572986 -0.02364967 +O -3.68388759 -0.84289499 -0.91948293 -0.14873853 0.15927200 0.13770610 +O -4.78833651 -5.69769581 -7.47153786 0.14873853 -0.15927200 -0.13770610 +Rb -2.08172084 -1.49352677 -6.45711981 0.00207753 -0.01971909 -0.01147192 +Rb -6.39050326 -5.04706403 -1.93390098 -0.00207753 0.01971909 0.01147192 +Rb -5.27062238 -1.97685470 -4.02049509 -0.00070152 -0.00779283 0.01930987 +Rb -3.20160172 -4.56373610 -4.37052570 0.00070152 0.00779283 -0.01930987 +29 +Lattice="0.0 5.90256353 5.90256353 5.90256353 -0.0 5.90256353 5.90256353 5.90256353 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-152.98224387 stress="-0.031006978491044525 -0.0 -0.0 -0.0 -0.031006978491044525 0.0 -0.0 0.0 -0.031006978491044525" free_energy=-152.98224387 dataset=MAD index=346 pbc="T T T" +Al 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 +Al 2.95128177 2.95128177 -0.00000000 0.00000000 0.00000000 -0.00000000 +Al 2.95128176 5.90256353 2.95128176 0.00000000 0.00000000 -0.00000000 +Al 5.90256353 2.95128176 2.95128176 0.00000000 0.00000000 -0.00000000 +Al 2.95128176 2.95128176 5.90256353 0.00000000 0.00000000 -0.00000000 +Al 2.95128177 0.00000000 2.95128177 0.00000000 0.00000000 -0.00000000 +Al 0.00000000 2.95128177 2.95128177 0.00000000 0.00000000 -0.00000000 +Cu 7.31120949 7.31120949 10.39648110 -0.01617726 -0.01617726 0.01617726 +Cu 7.31120949 10.39648110 7.31120949 -0.01617726 0.01617726 -0.01617726 +Cu 10.39648110 7.31120949 7.31120949 0.01617726 -0.01617726 -0.01617726 +Cu 10.39648110 10.39648110 10.39648110 0.01617726 0.01617726 0.01617726 +Cu 4.49391757 4.49391757 1.40864596 0.01617726 0.01617726 -0.01617726 +Cu 4.49391757 1.40864596 4.49391757 0.01617726 -0.01617726 0.01617726 +Cu 1.40864596 4.49391757 4.49391757 -0.01617726 0.01617726 0.01617726 +Cu 1.40864596 1.40864596 1.40864596 -0.01617726 -0.01617726 -0.01617726 +Cu 9.78225025 9.78225025 7.92544040 0.03615087 0.03615087 -0.03615087 +Cu 9.78225025 7.92544040 9.78225025 0.03615087 -0.03615087 0.03615087 +Cu 7.92544040 9.78225025 9.78225025 -0.03615087 0.03615087 0.03615087 +Cu 7.92544040 7.92544040 7.92544040 -0.03615087 -0.03615087 -0.03615087 +Cu 2.02287687 2.02287681 3.87968672 -0.03615087 -0.03615087 0.03615087 +Cu 2.02287687 3.87968672 2.02287681 -0.03615087 0.03615087 -0.03615087 +Cu 3.87968666 2.02287681 2.02287681 0.03615087 -0.03615087 -0.03615087 +Cu 3.87968666 3.87968672 3.87968672 0.03615087 0.03615087 0.03615087 +Zr 5.90256353 5.90256353 8.33367114 -0.00000000 0.00000000 -0.11119134 +Zr 5.90256353 3.47145592 5.90256353 -0.00000000 0.11119134 -0.00000000 +Zr 3.47145592 5.90256353 5.90256353 0.11119134 0.00000000 -0.00000000 +Zr 5.90256353 5.90256353 3.47145592 0.00000000 0.00000000 0.11119134 +Zr 5.90256353 8.33367114 5.90256353 0.00000000 -0.11119134 -0.00000000 +Zr 8.33367114 5.90256353 5.90256353 -0.11119134 0.00000000 -0.00000000 16 -Lattice="7.36823164 0.01222268 0.0 -0.01409917 7.36822829 0.0 0.0 0.0 10.45451053" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-76.13440255 dataset=Alexandria pbc="T T T" -Pr 3.68872997 0.01081043 2.60632359 0.00030057 0.00008606 -0.00119037 -Pr 3.68216905 3.68514087 2.60023655 -0.00050068 0.00049889 0.00261111 -Pr 7.35649947 3.69170592 2.60632359 -0.00008498 -0.00030088 -0.00119037 -Pr 5.52816957 5.54829007 0.00000000 -0.00196816 -0.00189202 0.00000000 -Pr 1.82562627 1.83249634 0.00000000 0.00188498 0.00197491 0.00000000 -Pr 1.82006056 5.54060913 0.00000000 0.00249912 -0.00249021 0.00000000 -Pr 3.68872997 0.01081043 7.84818694 0.00030057 0.00008606 0.00119037 -Pr 3.68216905 3.68514087 7.85427398 -0.00050068 0.00049889 -0.00261111 -Pr 7.35649947 3.69170592 7.84818694 -0.00008498 -0.00030088 0.00119037 -Pr 5.53167096 1.84223423 5.22725527 0.00189443 -0.00188768 0.00000000 -Pr 5.52238524 5.54133766 5.22725527 0.00244261 0.00300211 0.00000000 -Pr 1.83255796 1.83830547 5.22725527 -0.00299337 -0.00245332 0.00000000 -Pr 1.82315080 5.53752991 5.22725527 -0.00190195 0.00189517 0.00000000 -Sm 7.36292943 0.01750598 2.61118891 0.00047774 -0.00047604 -0.00374502 -Sm 5.53344434 1.84046717 0.00000000 -0.00224295 0.00223496 0.00000000 -Sm 7.36292943 0.01750598 7.84332162 0.00047774 -0.00047604 0.00374502 -9 -Lattice="4.46633334 0.00532269 0.00466229 2.23340402 6.6859625 -0.34605759 2.23340402 0.53750752 6.67330024" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-29.71442238 dataset=Alexandria pbc="T T T" -Li 4.46684968 4.79604808 4.20857844 0.00375519 0.00445082 -0.00416927 -Li 4.46684966 6.85305064 1.86021003 0.00375519 -0.00354677 0.00496115 -Li 4.46629172 4.48222967 -0.21645943 -0.00375519 -0.00445082 0.00416927 -Li 4.46629170 2.42522704 2.13190893 -0.00375519 0.00354677 -0.00496115 -Sn 2.23340402 6.64900690 -0.30386739 0.00000000 0.00276523 -0.00315691 -Sn 6.69973736 2.62927084 4.29598634 -0.00000000 -0.00276523 0.00315691 -Sn 2.23340402 4.63647753 1.99372833 -0.00000000 0.00000000 -0.00000000 -Sn 2.22914281 2.31799303 -0.03709806 -0.00270336 0.00139875 0.00122520 -Sn 6.70399857 6.96028465 4.02921708 0.00270336 -0.00139875 -0.00122520 -6 -Lattice="3.83494869 0.73256137 -0.4911837 -1.20119855 3.71491583 0.4911837 -2.21697461 -1.69070894 5.02157736" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-13.43658271 dataset=Alexandria pbc="T T T" -Cl -0.16595121 2.69533196 3.88897895 -0.00290254 -0.00490137 -0.00000000 -Cl 0.58272674 0.06143630 1.13259842 0.00290254 0.00490137 0.00000000 -F 1.23123056 1.90418792 3.24153760 0.02190917 -0.00637584 -0.00875261 -F -0.81445503 0.85258034 1.78003976 -0.02190917 0.00637584 0.00875261 -F -0.33014176 -0.17475893 4.04523610 -0.01612310 0.01614648 0.00875261 -F 0.74691729 2.93152719 0.97634126 0.01612310 -0.01614648 -0.00875261 -10 -Lattice="5.70995186 0.40721037 0.0 2.50685699 4.0923716 0.0 2.85497593 0.20360519 4.82564343" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-45.41180218 dataset=Alexandria pbc="T T T" -Sn 3.48169018 1.22669809 3.60543953 0.00000000 -0.00000000 -0.06536743 -Sn 7.59009460 3.47648907 1.22020390 -0.00000000 0.00000000 0.06536743 -F 5.31259227 0.76537150 2.80598937 0.08545306 0.01733172 0.01855500 -F 7.36073989 2.09523504 2.80598937 -0.08545306 -0.01733172 0.01855500 -F 1.95242925 1.16877063 0.38645205 0.01526534 -0.05574339 0.05117859 -F 5.01095105 1.28462554 0.38645205 -0.01526534 0.05574339 0.05117859 -F 9.11935553 3.53441653 4.43919138 -0.01526534 0.05574339 -0.05117859 -F 6.06083373 3.41856162 4.43919138 0.01526534 -0.05574339 -0.05117859 -F 3.71104489 2.60795212 2.01965406 0.08545306 0.01733172 -0.01855500 -F 5.75919251 3.93781566 2.01965406 -0.08545306 -0.01733172 -0.01855500 +Lattice="-3.77025947 3.77025947 7.18980395 3.77025947 -3.77025947 7.18980395 3.77025947 3.77025947 -7.18980395" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-78.65269349 stress="-0.007025994714851852 0.0 -0.0 0.0 -0.007025994714851852 -0.0 -0.0 -0.0 -0.007297749260728696" free_energy=-78.65269349 dataset=MAD index=347 pbc="T T T" +C 0.44721423 0.44721423 10.78470593 0.03237215 0.03237215 0.00000000 +C -0.44721423 0.44721423 3.59490198 -0.03237215 0.03237215 0.00000000 +C 4.21747370 0.44721423 0.00000000 0.03237215 0.03237215 0.00000000 +C 3.32304524 0.44721423 7.18980395 -0.03237215 0.03237215 0.00000000 +C -0.44721423 3.32304524 7.18980395 -0.03237215 -0.03237215 -0.00000000 +C 0.44721423 3.32304524 0.00000000 0.03237215 -0.03237215 0.00000000 +C 3.32304524 3.32304524 3.59490197 -0.03237215 -0.03237215 -0.00000000 +C 0.44721423 -0.44721423 3.59490198 0.03237215 -0.03237215 0.00000000 +K 1.88512974 5.20938327 1.79745099 -0.00000000 0.00469593 0.00000000 +K 1.88512974 1.43912380 1.79745099 -0.00000000 0.00469593 -0.00000000 +K 1.43912380 1.88512973 5.39235296 0.00469593 0.00000000 0.00000000 +K 2.33113567 -1.88512973 5.39235296 -0.00469593 0.00000000 -0.00000000 +K 1.88512974 2.33113567 8.98725494 -0.00000000 -0.00469593 -0.00000000 +K 1.88512973 -1.43912380 8.98725494 -0.00000000 -0.00469593 0.00000000 +K 1.43912380 5.65538920 -1.79745099 0.00469593 0.00000000 0.00000000 +K 2.33113567 1.88512974 -1.79745099 -0.00469593 0.00000000 -0.00000000 +24 +Lattice="6.72725133 0.0 0.0 0.0 10.38111013 0.0 0.0 0.0 11.01906113" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-68.0391974 stress="-0.010141989365620883 -0.0 -0.0 -0.0 -0.0099590460520094 -0.0 -0.0 -0.0 -0.009365224604580625" free_energy=-68.0391974 dataset=MAD index=348 pbc="T T T" +Br 2.38219215 5.69255576 6.54514799 -0.07828248 -0.12389248 -0.10832200 +Br 5.74581781 9.87910944 4.47391314 -0.07828248 0.12389248 0.10832200 +Br 4.34505918 0.50200069 9.98344371 0.07828248 -0.12389248 0.10832200 +Br 0.98143352 4.68855437 1.03561742 0.07828248 0.12389248 -0.10832200 +Br 2.08332620 7.69081440 10.16364458 -0.07888024 -0.00476849 0.14882014 +Br 5.44695187 7.88085079 0.85541655 -0.07888024 0.00476849 -0.14882014 +Br 4.64392513 2.50025934 6.36494711 0.07888024 -0.00476849 -0.14882014 +Br 1.28029946 2.69029573 4.65411402 0.07888024 0.00476849 0.14882014 +Br 2.14938512 9.79545700 6.83480318 -0.07498724 0.13495875 -0.10385166 +Br 5.51301079 5.77620820 4.18425795 -0.07498724 -0.13495875 0.10385166 +Br 4.57786621 4.60490193 9.69378862 0.07498724 0.13495875 0.10385166 +Br 1.21424054 0.58565313 1.32527262 0.07498724 -0.13495875 -0.10385166 +Br 5.66839785 7.75661704 7.82932524 0.18660879 0.01283127 -0.01714393 +Br 2.30477218 7.81504816 3.18973589 0.18660879 -0.01283127 0.01714393 +Br 1.05885348 2.56606197 8.69926645 -0.18660879 0.01283127 0.01714393 +Br 4.42247915 2.62449309 2.31979468 -0.18660879 -0.01283127 -0.01714393 +In 3.14130683 7.69481455 7.87450758 0.00919078 -0.00081020 -0.00298083 +In 6.50493249 7.87685064 3.14455366 0.00919078 0.00081020 0.00298083 +In 3.58594450 2.50425949 8.65408412 -0.00919078 -0.00081020 0.00298083 +In 0.22231884 2.68629558 2.36497701 -0.00919078 0.00081020 -0.00298083 +Na 0.40568400 10.07135213 9.44994749 -0.00524514 -0.00128484 0.00511559 +Na 3.76930966 5.50031307 1.56911364 -0.00524514 0.00128484 -0.00511559 +Na 6.32156733 4.88079706 7.07864421 0.00524514 -0.00128484 -0.00511559 +Na 2.95794167 0.30975800 3.94041692 0.00524514 0.00128484 0.00511559 +36 +Lattice="7.77084509 0.0 0.0 0.0 13.69100496 0.0 0.0 0.0 4.70914023" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-237.87163581 stress="-0.01289267338059512 -0.0 -0.0 -0.0 -0.015486987094850014 -0.0 -0.0 -0.0 -0.01390036260726343" free_energy=-237.87163581 dataset=MAD index=349 pbc="T T T" +Na 1.07738789 10.98830324 4.04161164 0.01904488 -0.02442981 0.01349296 +Na 4.96281043 9.54820420 4.04161164 0.01904488 0.02442981 0.01349296 +Na 6.69345720 2.70270172 1.68704153 -0.01904488 0.02442981 0.01349296 +Na 2.80803466 4.14280076 1.68704153 -0.01904488 -0.02442981 0.01349296 +O 3.93635974 7.38109856 3.51126107 0.00783197 0.07301239 0.03811128 +O 0.05093719 13.15540888 3.51126107 0.00783197 -0.07301239 0.03811128 +O 3.83448535 6.30990640 1.15669095 -0.00783197 -0.07301239 0.03811128 +O 7.71990790 0.53559608 1.15669095 -0.00783197 0.07301239 0.03811128 +O 4.47309100 0.27003385 3.78389415 0.07527521 0.04148952 0.00351321 +O 0.58766845 6.57546863 3.78389415 0.07527521 -0.04148952 0.00351321 +O 3.29775409 13.42097111 1.42932403 -0.07527521 -0.04148952 0.00351321 +O 7.18317664 7.11553633 1.42932403 -0.07527521 0.04148952 0.00351321 +O 3.01296583 10.70495434 2.46456885 -0.36691831 -0.37263277 -0.34943100 +O 6.89838838 9.83155324 2.46456885 -0.36691831 0.37263277 -0.34943100 +O 4.75787926 2.98605062 0.10999873 0.36691831 0.37263277 -0.34943100 +O 0.87245671 3.85945186 0.10999873 0.36691831 -0.37263277 -0.34943100 +O 3.70233871 11.55241933 3.33250220 0.26058020 0.26158407 0.45200414 +O 7.58776126 8.98408811 3.33250220 0.26058020 -0.26158407 0.45200414 +O 4.06850638 2.13858563 0.97793208 -0.26058020 -0.26158407 0.45200414 +O 0.18308383 4.70691685 0.97793208 -0.26058020 0.26158407 0.45200414 +O 0.44799691 11.52622488 1.44390542 0.10495053 -0.09071121 -0.09270264 +O 4.33341954 9.01028256 1.44390542 0.10495053 0.09071121 -0.09270264 +O 7.32284810 2.16478008 3.79847553 -0.10495053 0.09071121 -0.09270264 +O 3.43742555 4.68072240 3.79847553 -0.10495053 -0.09071121 -0.09270264 +O 1.89640504 7.93908807 1.89744328 -0.01588933 0.04414553 -0.05585670 +O 5.78182758 12.59741937 1.89744328 -0.01588933 -0.04414553 -0.05585670 +O 5.87444005 5.75191689 4.25201339 0.01588933 -0.04414553 -0.05585670 +O 1.98901751 1.09358559 4.25201339 0.01588933 0.04414553 -0.05585670 +Si 3.54450088 7.73000411 1.94804148 -0.01898570 0.00659790 -0.00430314 +Si 7.42992343 12.80650333 1.94804148 -0.01898570 -0.00659790 -0.00430314 +Si 4.22634421 5.96100085 4.30261160 0.01898570 -0.00659790 -0.00430314 +Si 0.34092166 0.88450163 4.30261160 0.01898570 0.00659790 -0.00430314 +Si 0.47228694 7.62812277 2.54698799 0.03398562 0.00350843 -0.00482812 +Si 4.35770949 12.90838467 2.54698799 0.03398562 -0.00350843 -0.00482812 +Si 7.29855815 6.06288219 0.19241787 -0.03398562 -0.00350843 -0.00482812 +Si 3.41313560 0.78262029 0.19241787 -0.03398562 0.00350843 -0.00482812 +24 +Lattice="6.43465088 0.0 0.02222072 0.0 7.08890869 0.0 -3.43772554 0.0 6.51789063" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-164.09230734 stress="-0.02454473294608694 -0.0 -0.0024251255882512504 -0.0 -0.027147783106635133 -0.0 -0.0024251255882512504 -0.0 -0.029049818562924823" free_energy=-164.09230734 dataset=MAD index=350 pbc="T T T" +B 4.78420189 1.15236690 0.55315629 0.00804672 0.01690748 -0.00213303 +B 3.06533912 2.39208744 3.81210160 0.00804672 -0.01690748 -0.00213303 +B -0.06841378 4.69682125 2.72800975 -0.00804672 0.01690748 0.00213303 +B -1.78727655 5.93654179 5.98695506 -0.00804672 -0.01690748 0.00213303 +Ba 3.20156790 6.10244451 2.20338844 0.10492108 0.02441229 -0.02421621 +Ba 1.48270513 4.53091852 5.46233375 0.10492108 -0.02441229 -0.02421621 +Ba 1.51422021 2.55799017 1.07777760 -0.10492108 0.02441229 0.02421621 +Ba -0.20464256 0.98646418 4.33672291 -0.10492108 -0.02441229 0.02421621 +Li 4.77086665 3.04049964 1.98594729 0.00210577 -0.00238426 0.00229201 +Li 3.05200388 0.50395470 5.24489261 0.00210577 0.00238426 0.00229201 +Li -0.05507854 6.58495399 1.29521874 -0.00210577 -0.00238426 -0.00229201 +Li -1.77394131 4.04840905 4.55416406 -0.00210577 0.00238426 -0.00229201 +O 5.40059774 1.14460178 1.80464006 0.01966144 0.00422787 0.05132076 +O 3.68173497 2.39985256 5.06358538 0.01966144 -0.00422787 0.05132076 +O -0.68480963 4.68905613 1.47652597 -0.01966144 0.00422787 -0.05132076 +O -2.40367240 5.94430691 4.73547129 -0.01966144 -0.00422787 -0.05132076 +O 3.18201638 3.52384866 3.02080430 0.06098455 0.04294787 -0.01741174 +O 1.46315361 0.02060569 6.27974962 0.06098455 -0.04294787 -0.01741174 +O 1.53377173 7.06830300 0.26036173 -0.06098455 0.04294787 0.01741174 +O -0.18509104 3.56506003 3.51930705 -0.06098455 -0.04294787 0.01741174 +O 4.06128479 2.26006049 0.16020155 0.00949333 0.04976966 0.02699024 +O 2.34242202 1.28439385 3.41914687 0.00949333 -0.04976966 0.02699024 +O 0.65450332 5.80451484 3.12096448 -0.00949333 0.04976966 -0.02699024 +O -1.06435945 4.82884820 6.37990980 -0.00949333 -0.04976966 -0.02699024 +22 +Lattice="8.03938019 0.0 0.0 0.0 8.03938019 0.0 0.0 0.0 5.87482383" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-101.15399196 stress="-0.017103134438647277 -0.0 0.0 -0.0 -0.017103134438647277 -0.0 0.0 -0.0 -0.018396637790958834" free_energy=-101.15399196 dataset=MAD index=351 pbc="T T T" +F 4.01969009 4.01969009 2.93741192 -0.00000000 0.00000000 -0.00000000 +F 0.00000000 0.00000000 2.93741192 0.00000000 0.00000000 -0.00000000 +F 7.14345976 4.91561052 4.57395454 -0.17116319 0.17116319 -0.21803643 +F 7.14345976 4.91561052 1.30086929 -0.17116319 0.17116319 0.21803643 +F 3.12376967 7.14345976 4.57395454 -0.17116319 -0.17116319 -0.21803643 +F 3.12376967 7.14345976 1.30086929 -0.17116319 -0.17116319 0.21803643 +F 0.89592043 3.12376967 4.57395454 0.17116319 -0.17116319 -0.21803643 +F 0.89592043 3.12376967 1.30086929 0.17116319 -0.17116319 0.21803643 +F 4.91561052 0.89592043 4.57395454 0.17116319 0.17116319 -0.21803643 +F 4.91561052 0.89592043 1.30086929 0.17116319 0.17116319 0.21803643 +F 2.73771019 1.28197982 0.00000000 -0.24324072 0.24324072 0.00000000 +F 6.75740037 2.73771019 0.00000000 -0.24324072 -0.24324072 0.00000000 +F 5.30167000 6.75740037 0.00000000 0.24324072 -0.24324072 0.00000000 +F 1.28197982 5.30167000 0.00000000 0.24324072 0.24324072 0.00000000 +Ge 4.01969009 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 +Ge 0.00000000 4.01969009 0.00000000 0.00000000 0.00000000 -0.00000000 +Rb 2.47691141 1.54277868 2.93741192 -0.00115363 0.00115363 -0.00000000 +Rb 6.49660151 2.47691141 2.93741192 -0.00115363 -0.00115363 -0.00000000 +Rb 5.56246878 6.49660151 2.93741192 0.00115363 -0.00115363 -0.00000000 +Rb 1.54277868 5.56246878 2.93741192 0.00115363 0.00115363 -0.00000000 +Rb 4.01969009 4.01969009 0.00000000 -0.00000000 0.00000000 -0.00000000 +Rb 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 20 -Lattice="4.25914249 0.0 0.0 0.0 8.38332099 0.0 0.0 0.0 8.38332099" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-128.88333692 dataset=Alexandria pbc="T T T" -Ta 0.00000000 0.99071606 5.18237655 0.00000000 -0.00080186 -0.00080186 -Ta 0.00000000 5.18237655 7.39260493 0.00000000 -0.00080186 0.00080186 -Ta 0.00000000 3.20094444 0.99071606 0.00000000 0.00080186 -0.00080186 -Ta 0.00000000 7.39260493 3.20094444 0.00000000 0.00080186 0.00080186 -Ni 2.12957125 7.50477008 5.07021141 0.00000000 -0.03760085 0.03760085 -Ni 2.12957125 5.07021141 0.87855091 0.00000000 0.03760085 0.03760085 -Ni 2.12957125 3.31310958 7.50477008 0.00000000 -0.03760085 -0.03760085 -Ni 2.12957125 0.87855091 3.31310958 0.00000000 0.03760085 -0.03760085 -Ni 2.12957125 1.72166880 0.91415186 0.00000000 -0.00129552 -0.01794511 -Ni 2.12957125 0.91415186 6.66165219 0.00000000 -0.01794511 0.00129552 -Ni 2.12957125 7.46916913 1.72166880 0.00000000 0.01794511 -0.00129552 -Ni 2.12957125 6.66165219 7.46916913 0.00000000 0.00129552 0.01794511 -Ni 2.12957125 2.46999170 5.10581236 0.00000000 0.00129552 -0.01794511 -Ni 2.12957125 5.91332929 3.27750863 -0.00000000 -0.00129552 0.01794511 -Ni 2.12957125 5.10581236 5.91332929 -0.00000000 -0.01794511 -0.00129552 -Ni 2.12957125 3.27750863 2.46999170 0.00000000 0.01794511 0.00129552 -Ni 1.00214765 0.00000000 0.00000000 0.00101389 -0.00000000 -0.00000000 -Ni 3.25699484 4.19166049 4.19166049 -0.00101389 0.00000000 -0.00000000 -Ni 3.25699484 0.00000000 0.00000000 -0.00101389 0.00000000 -0.00000000 -Ni 1.00214765 4.19166049 4.19166049 0.00101389 -0.00000000 -0.00000000 -8 -Lattice="3.90945485 0.0 0.0 0.0 6.78059213 0.191932 0.0 -1.25847093 9.11737394" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-23.92410099 dataset=Alexandria pbc="T T T" -Tl 2.93209114 5.70534774 1.32995639 0.00000000 0.02883574 -0.01592626 -Tl 0.97736371 -0.18322654 7.97934955 -0.00000000 -0.02883574 0.01592626 -Tl 2.93209114 2.31746806 1.65865329 0.00000000 -0.02015894 -0.00171912 -Tl 0.97736371 3.20465314 7.65065265 0.00000000 0.02015894 0.00171912 -Tl 2.93209114 1.14106101 5.13683211 0.00000000 -0.00766874 -0.00762151 -Tl 0.97736371 4.38106019 4.17247383 -0.00000000 0.00766874 0.00762151 -S 2.93209114 5.06084126 6.37758867 0.00000000 0.00157476 -0.01492822 -S 0.97736371 0.46127994 2.93171727 0.00000000 -0.00157476 0.01492822 -8 -Lattice="3.067056 0.0 0.0 -1.533528 4.02748603 0.0 0.0 0.0 7.13627373" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-29.03649028 dataset=Alexandria pbc="T T T" -Pd 1.53352952 1.23866545 5.35220530 -0.00000000 0.03318011 0.00000000 -Pd -0.00000152 2.78882058 1.78406843 0.00000000 -0.03318011 0.00000000 -F 0.00000152 3.24717483 5.35220530 -0.00000000 0.00832361 0.00000000 -F 1.53352648 0.78031120 1.78406843 0.00000000 -0.00832361 0.00000000 -F 0.00000153 1.13432855 6.64759641 0.00000000 -0.02346004 0.08021312 -F 1.53352647 2.89315748 0.48867732 -0.00000000 0.02346004 -0.08021312 -F 1.53352647 2.89315748 3.07945954 -0.00000000 0.02346004 0.08021312 -F 0.00000153 1.13432855 4.05681419 0.00000000 -0.02346004 -0.08021312 -10 -Lattice="6.52680591 0.0 0.0 0.0 6.49042076 -0.0 -3.26340295 -3.24521038 8.48223958" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-47.19617684 dataset=Alexandria pbc="T T T" -La 0.00000330 0.78646599 3.24302764 -0.00000000 -0.00828075 -0.00291525 -La 3.26339966 2.45874439 5.23921194 0.00000000 0.00828075 0.00291525 -La -0.00000329 4.03168286 5.23921194 0.00000000 -0.00828075 0.00291525 -La 3.26340625 -0.78647248 3.24302764 -0.00000000 0.00828075 -0.00291525 -Nd 4.89510443 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nd 1.63170148 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nd 3.26340296 -0.63953737 6.84262793 0.00000000 -0.00163372 0.00603880 -Nd 3.26340296 2.60566652 1.63961165 -0.00000000 -0.00163372 -0.00603880 -Nd 0.00000000 0.63954386 6.84262793 0.00000000 0.00163372 0.00603880 -Nd 0.00000000 3.88474775 1.63961165 -0.00000000 0.00163372 -0.00603880 -10 -Lattice="6.45533144 -0.0 0.0 3.22766572 5.0605776 0.71173495 3.22766572 1.46567374 7.87902086" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-62.10884708 dataset=Alexandria pbc="T T T" -Ce 11.55873211 6.52625134 8.59075581 0.00247234 -0.00000000 0.00000000 -Ce 1.35193077 0.00000000 0.00000000 -0.00247234 0.00000000 -0.00000000 -Sc 9.68299716 4.28704533 6.56564598 0.00000000 0.00293457 0.00214276 -Sc 6.45533467 4.18531758 6.52791981 0.00000000 -0.00124584 0.00251332 -Sc 8.08577990 1.89415390 4.85456837 -0.00143554 0.00019716 0.00222306 -Sc 4.82488943 1.89415390 4.85456837 0.00143554 0.00019716 0.00222306 -Sc 8.08577345 4.63209744 3.73618744 -0.00143554 -0.00019716 -0.00222306 -Sc 4.82488298 4.63209744 3.73618744 0.00143554 -0.00019716 -0.00222306 -Sc 6.45532821 2.34093376 2.06283600 -0.00000000 0.00124584 -0.00251332 -Sc 3.22766572 2.23920601 2.02510983 -0.00000000 -0.00293457 -0.00214276 -5 -Lattice="3.71525855 0.0 0.0 0.0 3.71525855 0.0 -1.85762927 -1.85762927 13.21994976" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-24.40386332 dataset=Alexandria pbc="T T T" -La 1.85763113 1.85762742 2.64828934 0.00000000 0.00000000 -0.00269582 -La 0.00000002 0.00000002 5.27430585 0.00000000 0.00000000 -0.00490426 -La 1.85762926 1.85762926 7.94564391 -0.00000000 -0.00000000 0.00490426 -La -0.00000185 0.00000186 10.57166042 -0.00000000 -0.00000000 0.00269582 -Pr 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -9 -Lattice="3.86939934 0.0 0.0 0.0 10.91907467 0.0 0.0 -5.45953734 9.45619605" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-17.01443238 dataset=Alexandria pbc="T T T" -Sr 0.00000000 5.45953739 3.15206532 -0.00000000 -0.00000000 0.00000000 -Sr 0.00000000 -0.00000006 6.30413073 -0.00000000 -0.00000000 -0.00000000 -Ca 1.93469967 7.10256937 0.00000000 -0.00000000 0.00353742 0.00000000 -Ca 1.93469967 -3.55128469 6.15100551 -0.00000000 -0.00176871 0.00306350 -Ca 1.93469967 1.90825265 3.30519054 -0.00000000 -0.00176871 -0.00306350 -Ca 0.00000000 3.32843347 0.00000000 0.00000000 0.00266629 0.00000000 -Ca 0.00000000 -1.66421674 2.88250794 -0.00000000 -0.00133314 0.00230907 -Ca 0.00000000 3.79532060 6.57368811 0.00000000 -0.00133314 -0.00230907 -Ca 1.93469967 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -13 -Lattice="5.61604022 0.0 0.0 2.80802011 6.74379912 0.0 2.80802011 -0.0 6.74379912" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-43.43207289 dataset=Alexandria pbc="T T T" -Sr 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -Au 4.21203016 0.00000000 3.37189956 0.00000000 -0.00000000 -0.00000000 -Au 1.40401006 0.00000000 3.37189956 0.00000000 -0.00000000 -0.00000000 -Au 4.21203016 3.37189956 0.00000000 0.00000000 -0.00000000 -0.00000000 -Au 1.40401006 3.37189956 0.00000000 0.00000000 -0.00000000 -0.00000000 -Au 2.80802011 4.37744384 2.36635528 -0.00000000 0.00278069 -0.00278069 -Au 2.80802011 2.36635528 4.37744384 0.00000000 -0.00278069 0.00278069 -Au 5.61604022 2.36635528 2.36635528 0.00000000 -0.00278069 -0.00278069 -Au 5.61604022 4.37744384 4.37744384 -0.00000000 0.00278069 0.00278069 -Au 5.61604022 1.45466795 5.28913117 -0.00000000 0.00275916 -0.00275916 -Au 5.61604022 5.28913117 1.45466795 0.00000000 -0.00275916 0.00275916 -Au 8.42406033 5.28913117 5.28913117 0.00000000 -0.00275916 -0.00275916 -Au 2.80802011 1.45466795 1.45466795 -0.00000000 0.00275916 0.00275916 -6 -Lattice="3.08682169 -0.0 0.0 -1.54341084 2.673266 0.0 0.0 0.0 12.8614617" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-37.51607184 dataset=Alexandria pbc="T T T" -Mn 0.00000000 0.00000000 3.21536542 0.00000000 -0.00000000 0.00000000 -Mn 0.00000000 0.00000000 9.64609627 -0.00000000 0.00000000 0.00000000 -S 1.54341086 0.89108866 4.63348665 0.00000000 -0.00000000 0.01665613 -S -0.00000001 1.78217734 11.06421750 0.00000000 0.00000000 0.01665613 -S -0.00000001 1.78217734 8.22797505 -0.00000000 -0.00000000 -0.01665613 -S 1.54341086 0.89108866 1.79724420 -0.00000000 0.00000000 -0.01665613 -14 -Lattice="6.16473997 -0.0 0.0 -0.0 9.01658189 0.27628489 -3.08236999 -1.0688603 7.60948813" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-63.40819536 dataset=Alexandria pbc="T T T" -Er 1.02816408 3.88024719 2.29784217 0.00261141 0.00066086 -0.00661569 -Er -2.05420590 -0.44081655 5.44978840 0.00261141 -0.00066086 0.00661569 -Er -1.02501039 5.50897696 4.53591386 -0.00392521 -0.00326057 0.00226172 -Er 2.05735959 6.94703557 3.48800161 -0.00392521 0.00326057 -0.00226172 -Er 4.10738037 2.43874463 3.34985916 0.00392521 0.00326057 -0.00226172 -Er 1.02501039 1.00068602 4.39777141 0.00392521 -0.00326057 0.00226172 -Er 5.13657588 8.38853814 2.43598462 -0.00261141 0.00066086 -0.00661569 -Er 2.05420590 4.06747440 5.58793085 -0.00261141 -0.00066086 0.00661569 -Er 2.05138855 1.18528517 7.67855935 0.00451495 -0.00000000 0.00000000 -Er 1.03098143 6.76243642 0.20721367 -0.00451495 0.00000000 -0.00000000 -Tm -1.02776748 2.62689562 6.63328483 0.00367254 -0.00120650 0.00381373 -Tm 2.05460251 0.81253503 1.11434575 0.00367254 0.00120650 -0.00381373 -Tm 4.11013746 5.32082597 1.25248819 -0.00367254 0.00120650 -0.00381373 -Tm 1.02776747 7.13518656 6.77142727 -0.00367254 -0.00120650 0.00381373 -9 -Lattice="3.6725124 0.0 0.0 0.0 10.194995 0.0 0.0 -5.0974975 8.82912466" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-43.73693505 dataset=Alexandria pbc="T T T" -La 1.83625620 6.58064264 0.00000000 -0.00000000 0.00705498 0.00000000 -La 1.83625620 -3.29032132 5.69900370 -0.00000000 -0.00352749 0.00610979 -La 1.83625620 1.80717618 3.13012096 -0.00000000 -0.00352749 -0.00610979 -La 0.00000000 3.20026378 0.00000000 0.00000000 0.00405961 0.00000000 -La 0.00000000 -1.60013189 2.77150973 -0.00000000 -0.00202981 0.00351573 -La 0.00000000 3.49736561 6.05761493 0.00000000 -0.00202981 -0.00351573 -La 1.83625620 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 -Nd 0.00000000 5.09749755 2.94304152 -0.00000000 0.00000000 -0.00000000 -Nd 0.00000000 -0.00000005 5.88608314 -0.00000000 0.00000000 -0.00000000 -11 -Lattice="9.07714177 -0.0 -0.73246714 4.53857089 6.56120713 -0.36623357 2.40386842 -0.0 5.83884509" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-58.49438777 dataset=Alexandria pbc="T T T" -Tb 9.20968625 0.00000000 3.37790920 -0.00653347 0.00000000 -0.00097504 -Tb 6.80989483 6.56120713 1.36223518 0.00653347 -0.00000000 0.00097504 -Tb 8.16101813 4.83041252 4.36104593 0.00384903 -0.00027327 0.00161320 -Tb 12.39713393 4.83041252 0.01286487 -0.00384903 -0.00027327 -0.00161320 -Tb 7.85856295 1.73079461 0.37909845 -0.00384903 0.00027327 -0.00161320 -Tb 3.62244715 1.73079461 4.72727951 0.00384903 0.00027327 0.00161320 -Y 5.74050510 0.00000000 2.55318898 0.00000000 -0.00000000 0.00000000 -Y 4.53856635 1.68780689 -0.36623320 -0.00000000 -0.00052963 0.00000000 -Y 11.48101473 4.87340024 5.10637758 0.00000000 0.00052963 -0.00000000 -Y 5.74050056 3.41024659 2.55318934 0.00000000 0.00056064 -0.00000000 -Y 10.27908052 3.15096054 2.18695504 -0.00000000 -0.00056064 0.00000000 -5 -Lattice="5.0156093 0.0 0.0 2.50780465 5.60366275 -0.11760151 2.50780465 0.10111146 5.60879409" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-23.01312104 dataset=Alexandria pbc="T T T" -Sm 5.01560930 5.06495671 1.58239151 0.00000000 -0.00065856 -0.00623072 -Sm 5.01560930 0.63981750 3.90880107 -0.00000000 0.00065856 0.00623072 -Er 5.01560927 1.69502085 0.51810881 0.00000000 0.00122542 -0.00475432 -Er 2.50780465 2.85238711 2.74559629 0.00000000 0.00000000 -0.00000000 -Er 5.01560682 4.00974775 4.97308389 -0.00000000 -0.00122542 0.00475432 -15 -Lattice="6.73535633 -0.16651424 0.66593949 -1.05896918 9.08034341 0.38331713 0.31341573 -3.99451829 8.22942394" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-70.2743456 dataset=Alexandria pbc="T T T" -Nd 4.07500036 5.47891628 0.92107272 -0.00384374 0.00332193 0.00094846 -Nd 1.91480252 -0.55960540 8.35760784 0.00384374 -0.00332193 -0.00094846 -Nd 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nd 2.21405637 -2.24896914 5.47565295 -0.00481865 0.00007408 -0.00043249 -Nd 3.77574651 7.16828002 3.80302761 0.00481865 -0.00007408 0.00043249 -Nd 0.33034873 2.04033271 6.57935645 -0.00102235 0.01011649 0.00092762 -Nd 5.65945415 2.87897817 2.69932411 0.00102235 -0.01011649 -0.00092762 -Nd 2.15566928 3.78537095 3.83893830 -0.00061468 -0.00272072 -0.00051726 -Nd 3.83413360 1.13393993 5.43974226 0.00061468 0.00272072 0.00051726 -Nd 2.73109786 4.12609621 7.52454898 0.00995558 0.00188449 -0.00244668 -Nd 3.25870502 0.79321467 1.75413158 -0.00995558 -0.00188449 0.00244668 -Nd 5.47727226 -1.53880817 7.11639238 -0.00200817 -0.00280016 0.00396002 -Nd 0.51253062 6.45811905 2.16228818 0.00200817 0.00280016 -0.00396002 -Er 5.43229661 4.54855936 5.58920038 0.00025486 0.00013795 -0.00069734 -Er 0.55750627 0.37075152 3.68948018 -0.00025486 -0.00013795 0.00069734 -8 -Lattice="3.03284455 0.0 0.0 0.0 3.03284455 0.0 0.0 0.0 12.05838821" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-78.86594 dataset=Alexandria pbc="T T T" -V 0.00000000 0.00000000 3.02913380 0.00000000 0.00000000 -0.02233255 -V 1.51642228 1.51642228 7.53205478 0.00000000 -0.00000000 0.01429067 -V 1.51642228 1.51642228 4.52633343 0.00000000 0.00000000 -0.01429067 -V 0.00000000 0.00000000 9.02925441 -0.00000000 0.00000000 0.02233255 -V 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -Mo 1.51642228 1.51642228 1.53502932 0.00000000 0.00000000 -0.01824268 -Mo 1.51642228 1.51642228 10.52335889 0.00000000 0.00000000 0.01824268 -Mo 0.00000000 0.00000000 6.02919411 0.00000000 0.00000000 -0.00000000 -7 -Lattice="4.71199956 0.0 0.0 2.35599978 4.08071132 0.0 2.35599978 1.36023711 6.79188694" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-44.74345077 dataset=Alexandria pbc="T T T" -Ti 2.35599980 1.36023712 5.20583314 -0.00000000 -0.00000000 0.02386051 -Ti 7.06800172 4.08071270 4.17653911 -0.00000000 -0.00000000 0.25444099 -Ti 4.71199956 2.72047421 3.39594347 -0.00000000 -0.00000000 -0.00000000 -Ti 2.35599740 1.36023573 2.61534783 0.00000000 0.00000000 -0.25444099 -Ti 7.06799932 4.08071131 1.58605380 0.00000000 0.00000000 -0.02386051 -In 4.71200194 2.72047559 0.58090038 0.00000000 0.00000000 -0.06627591 -In 4.71199718 2.72047284 6.21098656 -0.00000000 -0.00000000 0.06627591 -15 -Lattice="4.53648765 0.07972996 -0.39547973 -0.55836128 5.9109527 -1.03949429 -1.13826058 -4.30236916 5.3444294" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-51.68465615 dataset=Alexandria pbc="T T T" -Si 2.41438368 2.13184310 2.32023913 -0.03369455 0.08923885 -0.17651684 -Si 0.42548211 -0.44352960 1.58921625 0.03369455 -0.08923885 0.17651684 -H 2.00839115 2.80841954 -0.39167118 -0.00460683 -0.01584782 0.02240644 -H 0.83147464 -1.12010604 4.30112656 0.00460683 0.01584782 -0.02240644 -H 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 -H -0.99071227 2.97344436 2.41151097 -0.05001793 -0.05564673 0.02949994 -H 3.83057806 -1.28513086 1.49794441 0.05001793 0.05564673 -0.02949994 -H 2.74882534 -0.34300258 3.31681023 -0.04695812 -0.02841504 -0.03770739 -H 0.09104045 2.03131608 0.59264515 0.04695812 0.02841504 0.03770739 -H 2.34543901 1.06923986 1.24796577 0.03356638 0.03057208 0.02813149 -H 0.49442678 0.61907364 2.66148961 -0.03356638 -0.03057208 -0.02813149 -H 1.13873129 2.89790159 2.33511307 0.03023028 -0.03945663 -0.00907382 -H 1.70113450 -1.20958809 1.57434231 -0.03023028 0.03945663 0.00907382 -H 3.22902545 -0.75270878 3.72626409 0.05957167 0.01921840 -0.01399649 -H -0.38915966 2.44102228 0.18319129 -0.05957167 -0.01921840 0.01399649 -6 -Lattice="3.66184155 0.0 0.0 0.0 6.36417955 -0.42715833 -1.83092078 -2.83504245 6.23771298" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-43.81209707 dataset=Alexandria pbc="T T T" -Ce 1.83092075 1.73284913 5.85420353 -0.00000000 0.03012739 0.01301747 -Ce 0.00000002 1.79628797 -0.04364888 0.00000000 -0.03012739 -0.01301747 -Ce -0.00000002 0.20439774 3.35118864 -0.00000000 -0.01212480 0.00040285 -Ce 1.83092079 3.32473936 2.45936601 0.00000000 0.01212480 -0.00040285 -Ru 0.00000001 3.56788872 4.30075281 -0.00000000 -0.00987449 0.00213151 -Ru 1.83092076 -0.03875162 1.50980184 0.00000000 0.00987449 -0.00213151 +Lattice="5.93262686 0.0 0.0 0.0 3.29621079 0.0 0.0 0.0 12.80513963" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-179.4711918 stress="-0.05335447912560128 -0.0 -0.0 -0.0 -0.05733836467675412 -0.0 -0.0 -0.0 -0.053874111654993895" free_energy=-179.4711918 dataset=MAD index=352 pbc="T T T" +O 5.78185069 2.47215809 7.80186233 0.11528193 0.00000000 0.07214496 +O 2.81553726 2.47215809 11.40584711 0.11528193 0.00000000 -0.07214496 +O 0.15077617 0.82405270 5.00327730 -0.11528193 -0.00000000 -0.07214496 +O 3.11708960 0.82405270 1.39929252 -0.11528193 -0.00000000 0.07214496 +O 5.16872670 2.47215809 2.80819401 0.11148439 -0.00000000 0.00075742 +O 2.20241327 2.47215809 3.59437580 0.11148439 -0.00000000 -0.00075742 +O 0.76390016 0.82405270 9.99694562 -0.11148439 -0.00000000 -0.00075742 +O 3.73021359 0.82405270 9.21076383 -0.11148439 -0.00000000 0.00075742 +O 3.78920117 2.47215809 5.59194980 0.01501326 -0.00000000 -0.03677990 +O 0.82288774 2.47215809 0.81062002 0.01501326 0.00000000 0.03677990 +O 2.14342569 0.82405270 7.21318983 -0.01501326 -0.00000000 0.03677990 +O 5.10973912 0.82405270 11.99451961 -0.01501326 -0.00000000 -0.03677990 +Y 4.86582386 2.47215809 10.25883236 0.14784398 0.00000000 0.01923247 +Y 1.89951043 2.47215809 8.94887708 0.14784398 -0.00000000 -0.01923247 +Y 1.06680300 0.82405270 2.54630714 -0.14784398 -0.00000000 -0.01923247 +Y 4.03311643 0.82405270 3.85626255 -0.14784398 -0.00000000 0.01923247 +Y 4.39457027 2.47215809 0.64772148 0.00479640 -0.00000000 -0.03623631 +Y 1.42825684 2.47215809 5.75484833 0.00479640 0.00000000 0.03623631 +Y 1.53805659 0.82405270 12.15741815 -0.00479640 -0.00000000 0.03623631 +Y 4.50437002 0.82405270 7.05029130 -0.00479640 -0.00000000 -0.03623631 +27 +Lattice="4.22010455 0.0 0.0 -2.11005228 3.65471775 0.0 0.0 0.0 62.29884617" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-50.85506918 stress="-0.015834319787622758 -0.0 -0.0 -0.0 -0.015834319787622758 -0.0 -0.0 -0.0 -0.014597569441702343" free_energy=-50.85506918 dataset=MAD index=353 pbc="T T T" +Cd 0.00000000 0.00000000 1.73182133 -0.00000000 0.00000000 0.00105119 +Cd 0.00000000 0.00000000 8.65307175 -0.00000000 0.00000000 -0.00054733 +Cd 0.00000000 0.00000000 15.57480873 -0.00000000 -0.00000000 0.00013862 +Cd 0.00000000 0.00000000 22.49652452 0.00000000 -0.00000000 0.00079783 +Cd 0.00000000 0.00000000 29.41985822 0.00000000 -0.00000000 -0.00166506 +Cd 0.00000000 0.00000000 50.18628211 -0.00000000 0.00000000 0.00218593 +Cd 2.11005229 1.21823924 36.34159208 0.00000000 -0.00000000 -0.00049852 +Cd 2.11005229 1.21823924 43.26401809 -0.00000000 -0.00000000 0.00204124 +Cd 2.11005229 1.21823924 57.10920464 -0.00000000 -0.00000000 0.00106936 +I 0.00000000 0.00000000 38.04555711 0.00000000 0.00000000 0.25150763 +I 0.00000000 0.00000000 44.96875624 -0.00000000 0.00000000 0.24855815 +I 0.00000000 0.00000000 58.81409480 -0.00000000 0.00000000 0.24680224 +I 2.11005229 1.21823924 3.43657505 -0.00000000 -0.00000000 0.24722957 +I 2.11005229 1.21823924 10.35794260 -0.00000000 0.00000000 0.24695288 +I 2.11005229 1.21823924 17.27968331 0.00000000 0.00000000 0.24710774 +I 2.11005229 1.21823924 24.20143400 -0.00000000 0.00000000 0.24801285 +I 2.11005229 1.21823924 31.12405499 -0.00000000 0.00000000 0.25094018 +I 2.11005229 1.21823924 51.89090999 0.00000000 -0.00000000 0.24901074 +I -0.00000002 2.43647851 0.02664646 0.00000000 0.00000000 -0.24778704 +I -0.00000002 2.43647851 6.94792181 0.00000000 -0.00000000 -0.24733089 +I -0.00000002 2.43647851 13.86968869 -0.00000000 -0.00000000 -0.24736883 +I -0.00000002 2.43647851 20.79139763 -0.00000000 -0.00000000 -0.24723991 +I -0.00000002 2.43647851 27.71494563 0.00000000 -0.00000000 -0.24948090 +I -0.00000002 2.43647851 34.63671812 -0.00000000 -0.00000000 -0.25020128 +I -0.00000002 2.43647851 41.55961137 0.00000000 -0.00000000 -0.25154420 +I -0.00000002 2.43647851 48.48189408 0.00000000 -0.00000000 -0.25166421 +I -0.00000002 2.43647851 55.40396436 0.00000000 -0.00000000 -0.24807800 10 -Lattice="5.82938136 -0.0 0.0 -0.0 8.28338917 0.25711662 -2.91469068 -2.42403512 10.30044656" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-17.67729522 dataset=Alexandria pbc="T T T" -Sr 0.00000000 4.14169458 0.12855831 0.00000000 0.00000000 0.00000000 -Sr 2.91468777 5.97538183 6.40139878 0.00000000 -0.00402828 -0.00027239 -Sr 0.00000291 -0.11602778 4.15616440 -0.00000000 0.00402828 0.00027239 -Sr 2.91468774 2.00689372 2.17871300 0.00000000 0.00152147 -0.00316484 -Sr 0.00000294 3.85246033 8.37885018 -0.00000000 -0.00152147 0.00316484 -Sr 2.91469357 6.14062261 2.25842163 -0.00000000 0.00241321 0.00156365 -Sr -0.00000289 -0.28126856 8.29914155 0.00000000 -0.00241321 -0.00156365 -Ca 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ca 2.91469065 1.88411859 6.24206494 0.00000000 -0.00165725 -0.00088248 -Ca 0.00000003 3.97523546 4.31549824 -0.00000000 0.00165725 0.00088248 -6 -Lattice="5.32525387 -0.2508217 0.0 -2.44291229 4.73841014 0.0 0.0 0.0 6.68586125" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-34.27916033 dataset=Alexandria pbc="T T T" -Pm -0.57811714 1.95600363 1.67146511 0.00458648 -0.00298848 -0.00006253 -Pm 2.01928791 0.28779063 5.01439574 -0.00458648 0.00298848 -0.00006253 -Sc 2.16175371 3.36568858 0.00000027 0.00001319 -0.00014241 -0.00018357 -Sc 2.01105376 0.29305069 1.67146531 0.00284546 -0.00222392 0.00024610 -Sc 2.16175866 3.36569408 3.34293089 -0.00001319 0.00014241 -0.00018357 -Sc -0.56988297 1.95074353 5.01439594 -0.00284546 0.00222392 0.00024610 -6 -Lattice="5.21184012 0.0 0.0 -0.00018606 8.29660472 0.0 -5.332e-05 0.00067882 8.29657618" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-34.25744095 dataset=Alexandria pbc="T T T" -Ta 2.60579458 2.50405610 5.79308199 0.00158088 0.37004153 -0.38203451 -Ta 5.21159175 6.65241130 6.65180849 -0.00177361 0.27588669 0.26616940 -Ta 0.00000899 1.64487224 1.64476769 0.00177361 -0.27588669 -0.26616940 -Ta 2.60580621 5.79322736 2.50349419 -0.00158088 -0.37004153 0.38203451 -Mn -0.00011969 4.14864177 4.14828809 -0.00000000 -0.00000000 0.00000000 -Mn 2.60592006 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -6 -Lattice="3.72299174 0.0 0.0 1.86149587 6.19518457 0.07368327 1.86149587 2.81394369 8.02129715" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-25.35423268 dataset=Alexandria pbc="T T T" -Sm 3.72299174 3.99505875 1.16229002 0.00000000 -0.00103707 0.00102559 -Sm 1.86149587 4.50456413 4.04749021 0.00000000 0.00000000 -0.00000000 -Sm 3.72299174 5.01406951 6.93269040 -0.00000000 0.00103707 -0.00102559 -Sm 1.86149587 1.05935788 2.38869338 0.00000000 -0.00114830 -0.00332078 -Sm 5.58448761 7.94977038 5.70628704 -0.00000000 0.00114830 0.00332078 -Zn 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -5 -Lattice="4.66859161 -0.0 0.0 2.33429581 4.04311894 0.0 2.33429581 1.34770631 6.10146308" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-14.61956461 dataset=Alexandria pbc="T T T" -Pm 4.66859164 2.69541264 4.72035676 -0.00000000 -0.00000000 0.00383181 -Pm 4.66859159 2.69541261 1.38110632 0.00000000 0.00000000 -0.00383181 -Zn 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -Zn 7.00288511 4.04311760 3.11405362 0.00000000 0.00000000 -0.00142801 -Zn 2.33429812 1.34770765 2.98740946 -0.00000000 -0.00000000 0.00142801 -11 -Lattice="6.23677721 -0.0 -0.02211297 3.11838861 5.13382273 -0.01105649 2.11941617 -0.0 5.93323151" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-25.03218942 dataset=Alexandria pbc="T T T" -Zn 6.68300312 0.00000000 4.18062388 0.00319649 -0.00000000 -0.00199784 -Zn 4.79157887 5.13382273 1.71943817 -0.00319649 0.00000000 0.00199784 -Zn 5.91998281 3.76445833 4.80044983 -0.00276311 0.00290442 0.00427008 -Zn 8.67298779 3.76445833 1.08855574 0.00276311 0.00290442 -0.00427008 -Zn 5.55459918 1.36936440 1.09961222 0.00276311 -0.00290442 -0.00427008 -Zn 2.80159420 1.36936440 4.81150631 -0.00276311 -0.00290442 0.00427008 -Au 4.17809669 0.00000000 2.95555927 0.00000000 0.00000000 0.00000000 -Au 5.23780166 1.45458992 5.92217503 -0.00000000 -0.00193163 0.00000000 -Au 6.23678033 3.67923281 -0.02211298 0.00000000 0.00193163 -0.00000000 -Au 4.17809361 2.85335716 2.95555928 -0.00000000 -0.00546183 0.00000000 -Au 7.29648838 2.28046557 2.94450277 0.00000000 0.00546183 -0.00000000 -14 -Lattice="8.2337376 -0.0 -0.0 -2.7445792 7.76284225 0.0 -2.7445792 -3.88142112 6.72281859" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-74.43854225 dataset=Alexandria pbc="T T T" -Pr 1.56829682 3.88142113 0.00000000 -0.00568867 0.00000000 0.00000000 -Pr 1.76438373 0.83170091 3.36140930 0.00189622 -0.00536333 -0.00000000 -Pr -0.98019547 -1.38620573 2.40097876 0.00189622 0.00268166 -0.00464478 -Pr 4.50896293 0.55450483 0.96043054 0.00189622 0.00268166 0.00464478 -Pr -2.35248507 -3.32691629 5.76238805 0.00189622 0.00268166 -0.00464478 -Pr -2.35248507 2.49521539 4.32183983 0.00189622 0.00268166 0.00464478 -Pr 5.68516562 3.88142113 0.00000000 -0.00568867 0.00000000 0.00000000 -Pr 0.39209413 4.71312203 3.36140930 0.00189622 -0.00536333 -0.00000000 -Te -0.68614480 1.94071056 1.68070465 0.00000000 -0.00000000 0.00000000 -Te 0.68614480 2.42588821 5.88246627 0.00000000 -0.00000000 0.00000000 -Te 4.80301360 -0.48517764 4.20176162 0.00000000 -0.00000000 0.00000000 -Te -0.68614480 6.30730933 0.84035232 0.00000000 -0.00000000 0.00000000 -Te 3.43072400 3.39624349 2.52105697 0.00000000 -0.00000000 0.00000000 -Te 0.68614480 -1.94071056 5.04211394 0.00000000 -0.00000000 0.00000000 -8 -Lattice="7.1539128 -0.0 0.0 3.5769564 6.19547022 -0.0 3.5769564 2.06515674 5.84114534" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-49.8206405 dataset=Alexandria pbc="T T T" -Pr 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 5.36543460 3.09773511 0.00000000 0.00000000 0.00000000 0.00000000 -Y 5.36543460 1.03257837 2.92057267 0.00000000 -0.00000000 0.00000000 -Y 3.57695640 4.13031348 2.92057267 -0.00000000 0.00000000 0.00000000 -Y 3.57695640 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -Y 1.78847820 3.09773511 0.00000000 0.00000000 -0.00000000 0.00000000 -Y 1.78847820 1.03257837 2.92057267 -0.00000000 0.00000000 0.00000000 -Y 7.15391280 4.13031348 2.92057267 0.00000000 -0.00000000 0.00000000 -9 -Lattice="4.3587174 0.0 -0.0 2.1793587 6.6929152 -0.0 2.1793587 -0.0 6.69291519" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-16.01675851 dataset=Alexandria pbc="T T T" -Mg 2.17936088 0.00000000 2.17487042 0.00000000 0.00000000 -0.00950964 -Mg 4.35871522 0.00000000 4.51804477 -0.00000000 -0.00000000 0.00950964 -Mg 4.35871740 2.20533818 2.20533818 -0.00000000 -0.00235844 -0.00235844 -Mg 2.17935652 2.17487042 0.00000000 -0.00000000 -0.00950964 0.00000000 -Mg 6.53807610 2.20533818 4.48757701 -0.00000000 -0.00235844 0.00235844 -Mg 4.35871958 4.51804478 0.00000000 0.00000000 0.00950964 -0.00000000 -Mg 4.35871740 4.48757702 4.48757701 0.00000000 0.00235844 0.00235844 -Mg 2.17935870 4.48757702 2.20533818 0.00000000 0.00235844 -0.00235844 -Ga 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -15 -Lattice="7.82757322 -0.0 -0.0 3.91378661 6.77887726 2.5e-07 3.91378661 2.25962506 6.94136444" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-21.34242056 dataset=Alexandria pbc="T T T" -Cd 7.82757322 4.51925116 3.47068235 -0.00000000 -0.00000000 0.00000000 -Cd 7.82757318 7.28417424 2.40209349 0.00000000 -0.00361732 0.00237888 -Cd 5.43307963 3.13678975 2.40209333 0.00313269 0.00180866 0.00237888 -Cd 10.22206673 3.13678975 2.40209333 -0.00313269 0.00180866 0.00237888 -Cd 5.43307971 5.90171257 4.53927136 0.00313269 -0.00180866 -0.00237888 -Cd 7.82757326 1.75432808 4.53927120 -0.00000000 0.00361732 -0.00237888 -Cd 10.22206681 5.90171257 4.53927136 -0.00313269 -0.00180866 -0.00237888 -Cd 7.82757322 7.37498473 5.57394341 -0.00000000 0.00561855 -0.00054701 -Cd 5.35443522 3.09138406 5.57394325 -0.00486580 -0.00280927 -0.00054701 -Cd 10.30071122 3.09138406 5.57394325 0.00486580 -0.00280927 -0.00054701 -Cd 5.35443522 5.94711826 1.36742144 -0.00486580 0.00280927 0.00054701 -Cd 7.82757322 1.66351759 1.36742128 0.00000000 -0.00561855 0.00054701 -Cd 10.30071122 5.94711826 1.36742144 0.00486580 0.00280927 0.00054701 -Dy 7.82757326 4.51925086 6.72240599 0.00000000 -0.00000000 0.00156822 -Dy 7.82757318 4.51925146 0.21895870 -0.00000000 0.00000000 -0.00156822 -18 -Lattice="6.60663497 0.0 0.0 0.0 9.47784859 -0.0 0.0 -4.7389243 8.20805766" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-67.41457302 dataset=Alexandria pbc="T T T" -Sm 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -Sm 3.30331748 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -Sm 4.95497623 1.75055963 3.03205822 -0.00000000 -0.00241687 -0.00418615 -Sm 4.95497623 -2.98836467 5.17599944 -0.00000000 -0.00241687 0.00418615 -Sm 4.95497623 5.97672933 0.00000000 -0.00000000 0.00483375 -0.00000000 -Sm 1.65165874 2.98836466 5.17599944 -0.00000000 0.00241687 0.00418615 -Sm 1.65165874 -1.75055963 3.03205822 -0.00000000 0.00241687 -0.00418615 -Sm 1.65165874 3.50111926 0.00000000 -0.00000000 -0.00483375 0.00000000 -Tl 4.95497623 3.31900173 5.74867964 -0.00000000 -0.00325081 -0.00563056 -Tl 4.95497623 -1.41992256 2.45937802 -0.00000000 -0.00325081 0.00563056 -Tl 4.95497623 2.83984512 0.00000000 -0.00000000 0.00650161 -0.00000000 -Tl 1.65165874 1.41992256 2.45937802 -0.00000000 0.00325081 0.00563056 -Tl 1.65165874 -3.31900174 5.74867964 -0.00000000 0.00325081 -0.00563056 -Tl 1.65165874 6.63800347 0.00000000 -0.00000000 -0.00650161 0.00000000 -Tl 0.00000000 4.73892434 2.73601919 -0.00000000 0.00000000 -0.00000000 -Tl 3.30331748 -0.00000005 5.47203847 0.00000000 -0.00000000 0.00000000 -Tl 0.00000000 -0.00000005 5.47203847 0.00000000 -0.00000000 0.00000000 -Tl 3.30331748 4.73892434 2.73601919 0.00000000 0.00000000 -0.00000000 +Lattice="-4.16252232 4.16252232 3.65646919 4.16252232 -4.16252232 3.65646919 4.16252232 4.16252232 -3.65646919" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-26.19200681 stress="-0.02138797391943569 -0.0 0.0 -0.0 -0.02138797391943569 -0.0 0.0 -0.0 -0.02110055155037749" free_energy=-26.19200681 dataset=MAD index=354 pbc="T T T" +Sb -1.28895014 2.87529372 1.95526703 -0.02631416 -0.02784060 -0.04165629 +Sb 5.44975092 -1.28895014 1.95526703 0.02784060 -0.02631416 -0.04165629 +Sb 1.28895018 5.44975088 1.95526706 0.02631416 0.02784060 -0.04165629 +Sb 2.87529368 1.28895018 1.95526706 -0.02784060 0.02631416 -0.04165629 +Tl 0.00000000 -0.00000000 0.27937721 -0.00000000 0.00000000 0.03332178 +Tl -0.00000000 0.00000000 3.93305476 -0.00000000 0.00000000 0.03433861 +Zn 1.17220737 5.33307592 -0.65068365 0.01608179 0.01689381 0.02474120 +Zn 2.99196872 1.17220737 -0.65068372 -0.01689381 0.01608179 0.02474120 +Zn 2.99031495 -1.17055360 3.00578547 -0.01608179 -0.01689381 0.02474120 +Zn 1.17055364 2.99031491 3.00578551 0.01689381 -0.01608179 0.02474120 12 -Lattice="5.99138759 0.0 -0.0 0.0 5.99138759 0.0 -2.99569379 -2.99569379 5.19847907" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-67.84089875 dataset=Alexandria pbc="T T T" -Fe 0.00000000 0.00000000 2.59923954 0.00000000 -0.00000000 -0.00000000 -Fe 2.99569380 2.99569380 2.59923954 0.00000000 -0.00000000 -0.00000000 -Pd 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -Pd 2.99569380 2.99569380 0.00000000 0.00000000 -0.00000000 -0.00000000 -Pd 0.94667920 3.94237300 1.46091475 -0.23793094 -0.23793094 -0.17988380 -Pd 2.04901459 0.94667920 1.46091475 0.23793094 -0.23793094 -0.17988380 -Pd 3.94237300 5.04470839 1.46091475 -0.23793094 0.23793094 -0.17988380 -Pd 0.94667921 2.04901460 3.73756432 -0.23793094 0.23793094 0.17988380 -Pd -0.94667920 -2.04901459 3.73756432 0.23793094 -0.23793094 0.17988380 -Pd -2.04901459 0.94667921 3.73756432 -0.23793094 -0.23793094 0.17988380 -Pd 2.04901460 -0.94667920 3.73756432 0.23793094 0.23793094 0.17988380 -Pd 5.04470839 2.04901459 1.46091475 0.23793094 0.23793094 -0.17988380 -8 -Lattice="5.58049034 0.0 0.0 0.0 6.82341706 -0.0 0.0 -3.41170853 5.90925252" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-17.94387137 dataset=Alexandria pbc="T T T" -Na 4.18536775 1.83562232 1.05979306 0.00000000 -0.00260112 -0.00150176 -Na 1.39512258 1.57608621 4.84945946 -0.00000000 0.00260112 0.00150176 -Na 4.18536775 3.41170856 3.78965452 -0.00000000 0.00000000 0.00300351 -Na 1.39512258 -0.00000003 2.11959800 0.00000000 -0.00000000 -0.00300351 -Na 4.18536775 4.98779481 1.05979306 0.00000000 0.00260112 -0.00150176 -Na 1.39512258 -1.57608628 4.84945946 0.00000000 -0.00260112 0.00150176 -Bi 4.18536775 -0.00000003 3.93950170 -0.00000000 -0.00000000 -0.00000000 -Bi 1.39512258 3.41170856 1.96975082 -0.00000000 -0.00000000 -0.00000000 -9 -Lattice="4.72579632 -0.0 -0.0 2.36289816 5.86019899 -0.10159999 2.36289816 1.71820704 9.97469425" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-46.36825583 dataset=Alexandria pbc="T T T" -Nd 2.36289814 2.24751314 6.07530649 0.00000000 -0.00080951 0.00055997 -Nd 7.08869450 5.33089289 3.79778777 -0.00000000 0.00080951 -0.00055997 -Nd 7.08869212 5.32851317 8.26299270 0.00000000 0.00281264 -0.00000440 -Nd 2.36290052 2.24989286 1.61010156 -0.00000000 -0.00281264 0.00000440 -Nd 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -Sn 4.72579868 2.96611089 8.31535547 -0.00000000 0.00284709 -0.00640509 -Sn 4.72579396 4.61229514 1.55773879 0.00000000 -0.00284709 0.00640509 -Sn 4.72579868 4.91790945 6.01891022 0.00000000 0.00445682 -0.00188694 -Sn 4.72579396 2.66049658 3.85418404 -0.00000000 -0.00445682 0.00188694 -16 -Lattice="6.15058513 0.00859275 0.0 -0.01337924 6.15057658 0.0 0.0 0.0 7.79050728" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-37.32625535 dataset=Alexandria pbc="T T T" -Ag 3.05464913 6.14176407 1.96837006 -0.00004182 -0.00027065 0.00524129 -Ag 3.05002506 3.09809630 1.96496444 -0.00182918 0.00182265 -0.00113568 -Ag 0.00639323 3.08259927 1.96837006 0.00027050 0.00004278 0.00524129 -Ag 4.57706788 4.60934268 0.00000000 0.00152186 0.00396708 0.00000000 -Ag 1.54424343 1.56566455 0.00000000 -0.00396162 -0.00153602 0.00000000 -Ag 1.55491273 4.58787710 0.00000000 -0.00346402 0.00345167 0.00000000 -Ag 3.05464913 6.14176407 5.82213722 -0.00004182 -0.00027065 -0.00524129 -Ag 3.05002506 3.09809630 5.82554284 -0.00182918 0.00182265 0.00113568 -Ag 0.00639323 3.08259927 5.82213722 0.00027050 0.00004278 -0.00524129 -Ag 4.57919330 1.57438103 3.89525364 0.00241033 -0.00240174 0.00000000 -Ag 4.57175839 4.58628855 3.89525364 0.00494153 0.00233810 0.00000000 -Ag 1.56727844 1.57105636 3.89525364 -0.00232044 -0.00494985 0.00000000 -Ag 1.56709987 4.57573342 3.89525364 0.00134601 -0.00134121 0.00000000 -Hg 0.01233583 6.12495321 1.98730465 0.00154911 -0.00154359 -0.00286714 -Hg 4.56135781 1.59215292 0.00000000 -0.00037090 0.00036958 0.00000000 -Hg 0.01233583 6.12495321 5.80320263 0.00154911 -0.00154359 0.00286714 -8 -Lattice="10.85000502 0.0 0.0 5.42500251 9.39637998 0.0 5.42500251 3.13212666 8.85899201" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-11.71343194 dataset=Alexandria pbc="T T T" -Y 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -Tm 8.13750376 4.69818999 0.00000000 0.00000000 0.00000000 0.00000000 -Tm 8.13750376 1.56606333 4.42949600 0.00000000 0.00000000 0.00000000 -Tm 5.42500251 6.26425332 4.42949600 -0.00000000 0.00000000 0.00000000 -Tm 5.42500251 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -Tm 2.71250125 4.69818999 0.00000000 0.00000000 -0.00000000 0.00000000 -Tm 2.71250125 1.56606333 4.42949600 -0.00000000 0.00000000 0.00000000 -Tm 10.85000502 6.26425332 4.42949600 -0.00000000 0.00000000 0.00000000 -9 -Lattice="3.99806872 0.00262615 0.00230032 1.99853783 6.06132531 -0.40241653 1.99853782 0.39937389 6.06152655" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-35.31857455 dataset=Alexandria pbc="T T T" -Ag 1.99853783 6.04443560 -0.38313446 0.00000000 0.00104521 -0.00119326 -Ag 5.99660654 2.30620693 3.88989706 -0.00000000 -0.00104521 0.00119326 -Ag 1.99853783 4.17400819 1.75223114 -0.00000000 0.00000000 0.00000000 -Ag 1.99891595 2.03987722 -0.11711476 0.00028344 -0.00281903 -0.00246927 -Ag 5.99622842 6.31076526 3.62387743 -0.00028344 0.00281903 0.00246927 -Pd 3.99725433 4.30958825 3.77592286 0.00073518 0.00043662 -0.00023938 -Pd 1.99871648 0.13660311 2.02252369 0.00073518 -0.00017979 0.00046434 -Pd 5.99642789 4.44042817 5.79236636 -0.00073518 -0.00043662 0.00023938 -Pd 3.99789004 2.15271404 1.88665545 -0.00073518 0.00017979 -0.00046434 -3 -Lattice="3.58185908 -0.0 -0.0 -1.79092954 3.1020717 -0.00360373 -0.0 0.01545556 5.82238681" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-15.36316398 dataset=Alexandria pbc="T T T" -Pt 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 1.79092952 1.04787359 4.59478445 0.00000000 0.00186194 0.00071698 -S 0.00000002 2.06965367 1.22399863 -0.00000000 -0.00186194 -0.00071698 -14 -Lattice="5.36485727 -0.0 -0.0 -1.78828575 6.6618939 -1.69e-06 -1.78828575 -3.33094549 5.7693702" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-143.22457622 dataset=Alexandria pbc="T T T" -V -1.78134040 0.94236208 4.94679395 0.00106067 -0.00051047 -0.00122268 -V 0.00694533 -1.42428190 4.11208110 0.00106067 0.00131411 0.00016926 -V 1.79522576 0.48192263 2.47986372 0.00106067 -0.00080364 0.00105342 -V 3.56962617 2.38858633 0.82257456 -0.00106067 0.00051047 0.00122268 -V 1.78134044 4.75523031 1.65728741 -0.00106067 -0.00131411 -0.00016926 -V -0.00693999 2.84902578 3.28950479 -0.00106067 0.00080364 -0.00105342 -Mo 2.68242863 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -Mo 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -Mo 2.68873709 2.85325182 3.28110286 -0.00221369 0.00278726 0.00918765 -Mo 0.90045133 2.39374956 0.83043544 -0.00221369 -0.00935037 -0.00217998 -Mo -0.88783442 4.74584093 1.65782852 -0.00221369 0.00656311 -0.00700767 -Mo -0.90045132 0.47769659 2.48826565 0.00221369 -0.00278726 -0.00918765 -Mo 0.88783444 0.93719885 4.93893307 0.00221369 0.00935037 0.00217998 -Mo 2.67612019 -1.41489252 4.11153999 0.00221369 -0.00656311 0.00700767 -9 -Lattice="5.13149386 -0.0 0.0 2.56574693 6.90571906 0.0 2.56574693 -0.0 6.90571906" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-23.45249568 dataset=Alexandria pbc="T T T" -Na 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 2.56574950 0.00000000 2.32834840 -0.00000000 -0.00000000 0.00031362 -In 5.13149129 0.00000000 4.57737066 0.00000000 0.00000000 -0.00031362 -In 5.13149386 2.31842453 2.31842453 -0.00000000 -0.00164311 -0.00164311 -In 2.56574436 2.32834840 0.00000000 0.00000000 0.00031362 0.00000000 -In 2.56574693 2.31842453 4.58729453 -0.00000000 -0.00164311 0.00164311 -In 5.13149643 4.57737066 0.00000000 -0.00000000 -0.00031362 -0.00000000 -In 5.13149386 4.58729453 4.58729453 0.00000000 0.00164311 0.00164311 -In 7.69724079 4.58729453 2.31842453 0.00000000 0.00164311 -0.00164311 +Lattice="3.54807256 2.04848065 6.92908368 -3.54807256 2.04848065 6.92908368 0.0 -4.0969613 6.92908368" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-58.95784017 stress="-0.026047019709451502 -0.0 0.0 -0.0 -0.026047019709451502 -0.0 0.0 -0.0 -0.020601415693807135" free_energy=-58.95784017 dataset=MAD index=355 pbc="T T T" +Cs 0.00000000 -0.00000000 16.75675689 0.00000000 0.00000000 0.06396274 +Cs -0.00000000 -0.00000000 4.03049415 0.00000000 -0.00000000 -0.06396274 +Pt 1.77403628 -1.02424032 6.92908368 -0.00000000 0.00000000 -0.00000000 +Pt -0.00000000 2.04848065 6.92908368 0.00000000 0.00000000 -0.00000000 +Pt -1.77403628 -1.02424032 6.92908368 0.00000000 0.00000000 -0.00000000 +Pt 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 +S -0.00000000 -1.99801215 8.07349876 0.00000000 0.00529439 0.45307064 +S -1.73032928 0.99900608 8.07349876 0.00458508 -0.00264720 0.45307064 +S -1.73032928 -0.99900608 12.71375228 0.00458508 0.00264720 -0.45307064 +S 1.73032928 -0.99900608 12.71375228 -0.00458508 0.00264720 -0.45307064 +S -0.00000000 1.99801215 12.71375228 0.00000000 -0.00529439 -0.45307064 +S 1.73032928 0.99900608 8.07349876 -0.00458508 -0.00264720 0.45307064 +26 +Lattice="0.02149636 -7.64460029 0.00895511 -4.91955829 0.00629643 -0.00828618 0.00351717 3.58336345 -7.8362033" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-178.30115562 stress="-0.015323651369810327 -3.708704722599832e-05 1.0978021880769664e-05 -3.708704722599832e-05 -0.013343631115603907 0.0002350276524519362 1.0978021880769664e-05 0.0002350276524519362 -0.014205493929024881" free_energy=-178.30115562 dataset=MAD index=356 pbc="T T T" +Al -0.55383276 -5.86416627 -2.96563038 0.00037113 0.01309218 -0.00143020 +Al -3.09113077 -3.76754387 -7.04387315 -0.00175562 0.02732427 0.01120520 +H -3.40895083 -2.66819793 -2.55731537 0.01661842 0.06446834 -0.07790936 +H -4.13784858 -2.10382876 -3.81201345 0.14098178 0.01960116 0.08737998 +H -0.92257286 -1.70052891 -5.36856060 0.00955664 -0.05551685 0.08031884 +H -1.69394631 -2.24634338 -4.12247394 0.14484758 -0.01405700 -0.08518221 +Li -3.09472290 -0.14774933 -2.47638609 0.00015827 -0.00032620 -0.00477191 +Li -0.60978685 -4.18101723 -5.44576002 0.00212194 0.00286178 0.00175710 +O -1.28405788 0.44710679 -2.06391107 -0.04503830 0.03664322 -0.06285537 +O -3.97267935 -0.11142805 -0.70720576 0.07980471 0.00751680 -0.00943523 +O -0.87881713 -1.97404998 -1.25421904 -0.00818765 -0.00106657 -0.03246100 +O -2.52783509 -3.85373081 -0.50202493 -0.04416970 -0.00874254 -0.07181664 +O -0.39426398 -4.41511057 -2.03025930 0.03660106 -0.03817322 -0.05521009 +O -3.91571518 1.26603337 -3.56365561 -0.02769826 -0.04056609 0.06916417 +O -3.30955983 -1.99567937 -3.26426368 -0.14926683 -0.09542528 0.01565110 +O -3.70594801 -4.76170733 -5.71453511 -0.04363204 0.04652141 -0.02101633 +O -1.37822607 -4.13248231 -7.25453288 -0.01945920 0.02051039 0.06904407 +O -3.32792277 -2.12357517 -6.56954195 -0.00045130 -0.06437820 0.01517405 +O -0.06566032 -0.19828960 -7.29206137 -0.04597105 0.01285343 0.07260681 +O -2.86441217 0.32777149 -5.78044050 0.04559615 -0.02698856 0.01557133 +O -1.52822706 -5.50061862 -4.38462086 0.06475453 0.03665892 0.00753981 +O -0.84803880 -2.35462534 -4.64360390 -0.14853233 0.10137458 -0.01545142 +Si -0.64979623 -0.41850570 -0.83415158 -0.00162053 -0.02030808 -0.01295541 +Si -0.95134812 -3.53778672 -0.81758222 -0.00772892 0.01175672 -0.04039617 +Si -3.42174799 -0.58680872 -7.00203255 -0.00193020 -0.02596970 0.03846880 +Si -3.03363326 1.67611121 -4.87013326 0.00402972 -0.00966490 0.00701010 5 -Lattice="3.41927081 0.01707832 3e-08 -0.0175206 3.41925902 -1e-08 -1.70087431 -1.71816879 5.31803728" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-34.94095242 dataset=Alexandria pbc="T T T" -Ga 0.85919712 -0.85054415 2.65901865 0.00000053 -0.00000052 -0.00038007 -Fe 0.85043699 0.85908518 5.31802958 0.00560867 -0.00554992 0.00061981 -Fe 0.85043690 0.85908539 0.00000766 -0.00560853 0.00554870 0.00058059 -Fe 2.56007234 0.86762445 1.59906417 0.00416427 0.00421015 -0.00360838 -Fe -0.85919846 0.85054611 3.71897324 -0.00416494 -0.00420842 0.00278805 -11 -Lattice="10.13212015 -0.0 -0.29779837 5.06606008 6.62076896 -0.14889919 2.82610097 -0.0 5.29720192" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-49.73373964 dataset=Alexandria pbc="T T T" -Sm 9.95039583 0.00000000 2.91276988 -0.00640694 0.00000000 -0.00255474 -Sm 8.07388537 6.62076896 1.93773448 0.00640694 -0.00000000 0.00255474 -Sm 9.45602110 4.77909541 4.49720861 0.00861603 -0.00292102 0.00120040 -Sm 13.63432018 4.77909541 0.20439656 -0.00861603 -0.00292102 -0.00120040 -Sm 8.56826010 1.84167355 0.35329575 -0.00861603 0.00292102 -0.00120040 -Sm 4.38996102 1.84167355 4.64610780 0.00861603 0.00292102 0.00120040 -Er 6.47911056 0.00000000 2.49970178 -0.00000000 -0.00000000 -0.00000000 -Er 7.89215603 1.71927592 5.14830288 0.00000000 0.00443985 0.00000000 -Er 10.13212517 4.90149304 -0.29779852 -0.00000000 -0.00443985 -0.00000000 -Er 6.47910550 3.53750281 2.49970192 0.00000000 0.00490433 0.00000000 -Er 11.54517570 3.08326615 2.35080244 -0.00000000 -0.00490433 -0.00000000 -20 -Lattice="4.23084423 0.0 0.0 -0.0 10.84328848 0.0 0.0 0.0 12.35741459" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-69.40251975 dataset=Alexandria pbc="T T T" -Dy 1.05771106 1.75673993 6.16348296 0.00000000 -0.00098679 0.00273924 -Dy 1.05771106 3.66490431 12.34219026 -0.00000000 0.00098679 0.00273924 -Dy 3.17313317 9.08654855 6.19393163 -0.00000000 0.00098679 -0.00273924 -Dy 3.17313317 7.17838417 0.01522433 0.00000000 -0.00098679 -0.00273924 -Dy 3.17313317 4.65884308 8.15815467 -0.00000000 0.00028511 -0.00247956 -Dy 3.17313317 0.76280116 1.97944737 0.00000000 -0.00028511 -0.00247956 -Dy 1.05771106 6.18444540 4.19925992 0.00000000 -0.00028511 0.00247956 -Dy 1.05771106 10.08048732 10.37796722 -0.00000000 0.00028511 0.00247956 -Tl 1.05771106 6.93413042 7.22038347 -0.00000000 0.00418598 0.00931758 -Tl 1.05771106 9.33080230 1.04167617 0.00000000 -0.00418598 0.00931758 -Tl 3.17313317 3.90915806 5.13703112 0.00000000 -0.00418598 -0.00931758 -Tl 3.17313317 1.51248618 11.31573842 -0.00000000 0.00418598 -0.00931758 -Tl 3.17313317 0.56260413 8.20262270 -0.00000000 0.00611331 0.00603077 -Tl 3.17313317 4.85904011 2.02391540 0.00000000 -0.00611331 0.00603077 -Tl 1.05771106 10.28068435 4.15479189 0.00000000 -0.00611331 -0.00603077 -Tl 1.05771106 5.98424837 10.33349919 -0.00000000 0.00611331 -0.00603077 -Tl 1.05771106 2.64105890 9.27965084 0.00000000 -0.00703459 -0.00297804 -Tl 1.05771106 2.78058534 3.10094354 -0.00000000 0.00703459 -0.00297804 -Tl 3.17313317 8.20222958 3.07776375 -0.00000000 0.00703459 0.00297804 -Tl 3.17313317 8.06270314 9.25647105 0.00000000 -0.00703459 0.00297804 -6 -Lattice="4.31313526 -0.0 0.0 -2.15656763 3.73563062 0.0 0.0 0.0 5.3999968" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-61.04957582 dataset=Alexandria pbc="T T T" -Re 0.00000002 1.24486173 0.15062249 0.00000000 0.00205271 0.00003698 -Re 2.15656761 2.49076889 2.85062089 -0.00000000 -0.00205271 0.00003698 -Ru 2.15656763 0.00113421 1.50013051 -0.00000000 -0.00607306 0.00417037 -Ru 0.00000000 3.73449641 4.20012891 0.00000000 0.00607306 0.00417037 -Ru 0.00000000 1.24545813 2.85061414 -0.00000000 -0.00134767 -0.00420736 -Ru 2.15656763 2.49017249 0.15061574 0.00000000 0.00134767 -0.00420736 -4 -Lattice="5.09083556 0.0 0.0 0.0 5.09083556 -0.0 -2.54541777 -2.54541779 5.86552651" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-10.18764879 dataset=Alexandria pbc="T T T" -Cs 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 2.54541778 2.54541778 0.00000000 -0.00000000 0.00000000 0.00000000 -Cl 0.00000003 -0.00000003 3.57533890 0.00000000 -0.00000000 0.02112309 -Cl 2.54541776 2.54541780 2.29018761 -0.00000000 0.00000000 -0.02112309 -11 -Lattice="6.54155559 -0.0145309 -0.0141755 0.15153119 6.53981644 -0.01417551 0.15153117 0.14773217 6.53816298" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-32.11672951 dataset=Alexandria pbc="T T T" -Li 4.85599226 1.86140115 1.81593171 0.00570266 0.00174347 0.00170083 -Li 1.98407068 1.93438425 4.76074618 0.00188767 0.00184034 0.00561272 -Li 1.98412653 4.80717433 1.81587443 0.00188767 0.00565656 0.00170083 -Li 1.89503556 1.84752545 1.80233948 0.00034891 0.00034017 0.00033185 -Li 4.94958239 4.82549226 4.70747249 -0.00034891 -0.00034017 -0.00033185 -Li 4.86049142 1.86584338 4.69393754 -0.00188767 -0.00565656 -0.00170083 -Li 4.86054727 4.73863346 1.74906579 -0.00188767 -0.00184034 -0.00561272 -Li 1.98862569 4.81161656 4.69388026 -0.00570266 -0.00174347 -0.00170083 -Sb 3.34654338 0.06660063 3.26199374 0.00000000 0.00000000 -0.00000000 -Sb 0.15153118 3.34377431 3.26199373 0.00000000 -0.00000000 -0.00000000 -Sb 3.34654339 3.26264277 -0.01417551 0.00000000 0.00000000 -0.00000000 -7 -Lattice="4.71716671 0.0 0.0 2.35858335 4.0851862 0.0 2.35858335 1.36172873 6.30168318" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-23.51128648 dataset=Alexandria pbc="T T T" -Al 2.35858333 1.36172872 4.91602239 0.00000000 0.00000000 -0.00559078 -Al 7.07575242 4.08518756 4.02668941 -0.00000000 -0.00000000 0.00392654 -Al 4.71716671 2.72345747 3.15084159 0.00000000 0.00000000 -0.00000000 -Al 2.35858099 1.36172737 2.27499377 0.00000000 0.00000000 -0.00392654 -Al 7.07575008 4.08518621 1.38566079 -0.00000000 -0.00000000 0.00559078 -Ag 4.71716904 2.72345881 0.49036044 0.00000000 0.00000000 -0.00033647 -Ag 4.71716437 2.72345612 5.81132274 -0.00000000 -0.00000000 0.00033647 -3 -Lattice="3.56997901 0.00232574 0.00316267 1.78696702 3.09541483 -0.00119461 1.79011511 -1.03049924 8.51483115" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-15.60502148 dataset=Alexandria pbc="T T T" -Y 5.40753499 2.00486618 8.44905298 -0.00000000 0.00000000 0.00000000 -Ho 5.40197933 2.00536110 2.79235063 -0.00283221 0.00296543 -0.00804176 -Ho 1.83607459 -0.06071852 5.59212820 0.00283221 -0.00296543 0.00804176 -15 -Lattice="4.79889563 -0.11388349 -0.04118404 -0.77585979 5.50118729 -0.05572812 -0.60769874 -2.87006331 6.20450369" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-69.22676309 dataset=Alexandria pbc="T T T" -Ce 2.87091389 2.50333153 3.82896879 -0.03441003 -0.16344095 -0.30278846 -Ce 0.54442321 0.01390896 2.27862274 0.03441003 0.16344095 0.30278846 -F 2.58590869 3.01082959 0.22619464 0.06639086 0.06253154 0.05333522 -F 0.82942841 -0.49358910 5.88139689 -0.06639086 -0.06253154 -0.05333522 -F 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -F 0.02938976 3.71791081 3.60329684 -0.03215991 -0.01020994 -0.02251013 -F 3.38594734 -1.20067032 2.50429469 0.03215991 0.01020994 0.02251013 -F -0.29144879 1.07015174 4.18198498 -0.01439022 0.00012210 0.00929530 -F 3.70678589 1.44708875 1.92560655 0.01439022 -0.00012210 -0.00929530 -F 1.32994897 2.08422912 2.23538770 0.00287448 0.00536328 -0.00140054 -F 2.08538813 0.43301137 3.87220383 -0.00287448 -0.00536328 0.00140054 -F 0.84477430 2.18061669 5.50406163 -0.00086284 -0.05304410 -0.06267612 -F 2.57056280 0.33662380 0.60352990 0.00086284 0.05304410 0.06267612 -F 3.45173528 -1.24649858 5.09203684 0.05199748 -0.07069140 0.16580414 -F -0.03639818 3.76373907 1.01555469 -0.05199748 0.07069140 -0.16580414 -8 -Lattice="6.99215655 0.0 0.0 3.49607828 6.0553852 0.0 3.49607828 2.01846173 5.70907192" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-35.80548975 dataset=Alexandria pbc="T T T" -Pm 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -Tm 5.24411741 3.02769260 0.00000000 0.00000000 -0.00000000 0.00000000 -Tm 5.24411741 1.00923086 2.85453596 0.00000000 -0.00000000 0.00000000 -Tm 3.49607828 4.03692347 2.85453596 -0.00000000 0.00000000 0.00000000 -Tm 3.49607827 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -Tm 1.74803914 3.02769260 0.00000000 0.00000000 -0.00000000 0.00000000 -Tm 1.74803914 1.00923086 2.85453596 -0.00000000 0.00000000 0.00000000 -Tm 6.99215655 4.03692347 2.85453596 0.00000000 0.00000000 0.00000000 -9 -Lattice="6.12037458 -0.0 -0.0 3.06018729 6.72609306 7e-08 3.06018729 -7e-08 6.72609307" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-45.40438796 dataset=Alexandria pbc="T T T" -Tb 3.06018729 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tb 3.06018732 4.18928248 1.18385666 0.00000000 -0.00294456 0.00670393 -Tb 6.12037461 5.54223640 4.18928256 -0.00000000 -0.00670393 -0.00294456 -Tb 6.12037455 1.18385659 2.53681058 0.00000000 0.00670393 0.00294456 -Tb 9.18056184 2.53681051 5.54223648 -0.00000000 0.00294456 -0.00670393 -Te 3.06018420 1.47043550 2.65755445 0.00000000 0.00574140 0.00160004 -Te 6.12037767 4.06853861 1.47043557 0.00000000 -0.00160004 0.00574140 -Te 6.12037761 2.65755438 5.25565757 -0.00000000 0.00160004 -0.00574140 -Te 9.18056496 5.25565749 4.06853869 -0.00000000 -0.00574140 -0.00160004 -10 -Lattice="7.7450338 -0.0 -0.0 3.8725169 5.77998992 0.0 3.8725169 -0.0 9.76614309" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-20.14698736 dataset=Alexandria pbc="T T T" -Cs 7.92586105 1.81502787 0.91864493 -0.00278924 -0.00011938 -0.00039941 -Cs 7.92585331 3.96496205 8.84749816 -0.00278924 0.00011938 0.00039941 -Cs 9.86211176 1.07496709 5.80171647 -0.00278924 0.00011938 -0.00039941 -Cs 9.86211176 4.70502283 3.96442662 -0.00278924 -0.00011938 0.00039941 -In 7.73060620 5.77998992 0.00000000 -0.00006727 0.00000000 0.00000000 -In 5.79434775 2.88999496 4.88307154 -0.00006727 0.00000000 0.00000000 -In 4.20148644 1.86923712 2.40201932 0.00282288 -0.00277015 -0.00236759 -In 11.94652024 3.91075280 7.36412377 0.00282288 0.00277015 0.00236759 -In 6.13774489 1.02075784 7.28509087 0.00282288 0.00277015 -0.00236759 -In 6.13773714 4.75923208 2.48105222 0.00282288 -0.00277015 0.00236759 -9 -Lattice="4.96546863 -0.0 0.0 2.48273432 7.46345365 0.0 2.48273431 0.0 7.46345365" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-41.01539729 dataset=Alexandria pbc="T T T" -Nd 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Er 2.48273431 0.00000000 2.50294650 -0.00000000 0.00000000 0.03740007 -Er 4.96546863 0.00000000 4.96050715 0.00000000 -0.00000000 -0.03740007 -Er 4.96546863 4.96050715 0.00000000 -0.00000000 -0.03740007 0.00000000 -Er 2.48273432 4.96776924 2.49568441 -0.00000000 -0.03182273 0.03182273 -Er 4.96546863 4.96776924 4.96776924 0.00000000 -0.03182273 -0.03182273 -Er 4.96546863 2.49568441 2.49568441 -0.00000000 0.03182273 0.03182273 -Er 2.48273431 2.49568441 4.96776924 0.00000000 0.03182273 -0.03182273 -Er 2.48273432 2.50294650 0.00000000 0.00000000 0.03740007 -0.00000000 -10 -Lattice="3.60639417 0.0 0.0 0.0 5.89502622 -0.93054104 0.0 -1.25613653 6.7424301" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-44.17079377 dataset=Alexandria pbc="T T T" -Cu 0.90159854 1.64883801 2.33487817 0.00000000 0.00452077 0.00672491 -Cu 2.70479563 2.99005168 3.47701089 0.00000000 -0.00452077 -0.00672491 -Cu 0.90159854 0.05000194 5.25384491 -0.00000000 -0.00578631 0.01138709 -Cu 2.70479563 4.58888775 0.55804415 0.00000000 0.00578631 -0.01138709 -Cu 2.70479563 1.72915961 5.48023771 0.00000000 -0.00571785 -0.00178361 -Cu 0.90159854 2.90973008 0.33165135 -0.00000000 0.00571785 0.00178361 -Pd 0.90159854 4.28784612 2.39242720 0.00000000 0.00067000 0.00019247 -Pd 2.70479563 0.35104357 3.41946186 0.00000000 -0.00067000 -0.00019247 -Pd 0.90159854 3.61655358 5.31784809 0.00000000 -0.00137989 -0.00246101 -Pd 2.70479563 1.02233611 0.49404097 0.00000000 0.00137989 0.00246101 -6 -Lattice="4.81511115 -1.13325398 -0.02129502 -1.14214318 4.81301038 -0.02129502 -1.83775264 -1.8411492 3.96303328" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-44.18234686 dataset=Alexandria pbc="T T T" -Ti -1.20421131 0.27924589 3.52442481 0.00206935 0.00397125 -0.00175717 -Ti 0.63486996 2.12172624 2.37753507 -0.00396742 -0.00207668 0.00175717 -Ti 3.03942666 1.55936126 0.39601843 -0.00206935 -0.00397125 0.00175717 -Ti 1.20034537 -0.28311904 1.54290817 0.00396742 0.00207668 -0.00175717 -Ni -1.76733263 2.68041282 2.95097994 -0.00146993 0.00146721 0.00000000 -Ni 3.60254796 -0.84180562 0.96946330 0.00146993 -0.00146721 -0.00000000 -10 -Lattice="2.93167176 0.0 0.0 0.0 4.99226994 0.09574998 0.0 -1.55530556 7.01007486" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-95.98918938 dataset=Alexandria pbc="T T T" -V 0.73291794 0.41905461 3.52450982 0.00000000 0.00216978 -0.00362449 -V 2.19875382 3.01790977 3.58131502 -0.00000000 -0.00216978 0.00362449 -V 0.73291794 -1.06013372 5.91670970 -0.00000000 0.00371204 -0.00207305 -V 2.19875382 4.49709810 1.18911514 -0.00000000 -0.00371204 0.00207305 -V 2.19875382 1.33390133 5.88408075 -0.00000000 -0.00323615 -0.00361305 -V 0.73291794 2.10306305 1.22174409 -0.00000000 0.00323615 0.00361305 -C 0.73291794 3.76753356 2.48033525 0.00000000 -0.00175872 -0.00438025 -C 2.19875382 -0.33056918 4.62548959 -0.00000000 0.00175872 0.00438025 -C 0.73291794 2.15383477 6.94527641 -0.00000000 0.00034441 0.00866790 -C 2.19875382 1.28312961 0.16054843 -0.00000000 -0.00034441 -0.00866790 -6 -Lattice="4.81021226 0.0 0.0 0.0 6.60525798 0.0 -2.40510613 0.0 10.73307334" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-17.07753597 dataset=Alexandria pbc="T T T" -Ti 2.40510372 0.00000000 10.57661733 -0.00000000 0.00000000 0.21390098 -Pd 0.00000000 0.00000000 7.87217264 -0.00000000 0.00000000 1.21933009 -Pd 2.40510854 0.00000000 2.37176235 0.00000000 0.00000000 -1.21442386 -Pd 0.00000241 3.30262899 10.00327802 -0.00000000 0.00000000 0.23621430 -Pd 2.40510613 3.30262899 6.06474456 -0.00000000 0.00000000 0.08639355 -Pd 0.00000241 3.30262899 2.46602020 0.00000000 0.00000000 -0.54141505 -15 -Lattice="4.93521486 0.0 -0.0 -2.46760743 7.4887879 0.61857013 -0.0 -1.07796417 10.50424378" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-99.50484953 dataset=Alexandria pbc="T T T" -Pr 2.46760745 4.97102516 0.52903307 0.00000000 -0.00131402 -0.00649871 -Pr -0.00000002 1.43979857 10.59378084 -0.00000000 0.00131402 0.00649871 -Pr 2.46760494 4.68903206 4.02093619 0.00000000 -0.00136855 -0.00513640 -Pr 0.00000249 1.72179167 7.10187772 -0.00000000 0.00136855 0.00513640 -Pr 0.00000247 2.20555001 3.60486412 0.00000000 -0.00080719 0.00363461 -Pr 2.46760496 4.20527372 7.51794979 -0.00000000 0.00080719 -0.00363461 -Pr 2.46760990 -0.33105922 3.51429853 -0.00000000 0.00155310 -0.00017099 -Pr -0.00000247 6.74188295 7.60851538 0.00000000 -0.00155310 0.00017099 -Pr 2.46760743 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ru 2.46760496 1.95376246 5.43562894 -0.00000000 0.00151098 0.00100202 -Ru 0.00000247 4.45706127 5.68718497 0.00000000 -0.00151098 -0.00100202 -Ru 2.46760496 2.35311922 1.91483821 0.00000000 -0.00471242 0.00208660 -Ru 0.00000247 4.05770451 9.20797570 -0.00000000 0.00471242 -0.00208660 -Ru -0.00000247 -0.17969752 1.76506063 0.00000000 -0.00212291 0.00394148 -Ru 2.46760990 6.59052125 9.35775328 -0.00000000 0.00212291 -0.00394148 -8 -Lattice="8.52463483 0.0 -0.0 0.0 8.52463483 -0.0 -4.26231742 -4.26231741 16.28433261" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-6.65810973 dataset=Alexandria pbc="T T T" -K 0.00000426 -0.00000426 4.17581942 0.00000090 -0.00000118 0.01042631 -K 4.26231315 4.26232168 12.10851319 -0.00000118 0.00000090 -0.01042631 -K -0.00000000 4.26231742 8.14216630 0.00000077 0.00000077 -0.00000000 -Rb 4.26231315 4.26232168 4.15926379 -0.00000052 -0.00000003 0.00400816 -Rb -0.00000430 4.26232163 0.00304957 0.00000066 -0.00000070 -0.00238485 -Rb 0.00000426 -0.00000426 12.12506882 -0.00000003 -0.00000052 -0.00400816 -Rb 4.26231741 0.00000000 8.14216630 0.00000010 0.00000010 -0.00000000 -Rb 0.00000430 4.26231320 16.28128304 -0.00000070 0.00000066 0.00238485 -7 -Lattice="3.19243207 0.0 -0.0 1.59621603 2.76472727 -0.0 1.59621603 0.92157575 10.64998328" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-25.74642903 dataset=Alexandria pbc="T T T" -Ag 3.19243205 1.84315150 9.25113684 -0.00000000 -0.00000000 0.00303301 -Ag 1.59621602 0.92157574 6.39782729 0.00000000 0.00000000 -0.00433630 -Ag 4.78864811 2.76472728 4.25215599 -0.00000000 -0.00000000 0.00433630 -Ag 3.19243208 1.84315152 1.39884644 0.00000000 0.00000000 -0.00303301 -O 4.78864811 2.76472727 7.93575581 0.00000000 0.00000000 -0.00242867 -O 1.59621602 0.92157575 2.71422747 -0.00000000 -0.00000000 0.00242867 -O 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -11 -Lattice="9.05330296 -0.0 -0.65842289 4.52665148 6.4278717 -0.32921145 2.31126391 -0.0 5.75320412" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-48.71876445 dataset=Alexandria pbc="T T T" -Dy 9.09467055 0.00000000 3.37193482 0.89359164 0.00000000 -0.45846141 -Dy 6.79654780 6.42787170 1.39363496 -0.89359164 -0.00000000 0.45846141 -Dy 8.08551034 4.70233018 4.34429911 -0.55243543 -0.38735294 0.10582408 -Dy 12.33235949 4.70233018 0.09205923 0.55243543 -0.38735294 -0.10582408 -Dy 7.80570801 1.72554152 0.42127067 0.55243543 0.38735294 -0.10582408 -Dy 3.55885886 1.72554152 4.67351055 -0.55243543 0.38735294 0.10582408 -Er 5.68228344 0.00000000 2.54739062 -0.00000000 0.00000000 0.00000000 -Er 4.52664691 1.64111927 -0.32921111 0.00000000 1.44291509 -0.00000000 -Er 11.36457144 4.78675243 5.09478089 -0.00000000 -1.44291509 0.00000000 -Er 5.68227891 3.33293234 2.54739094 0.00000000 0.65421967 -0.00000000 -Er 10.20893944 3.09493936 2.21817884 -0.00000000 -0.65421967 0.00000000 -15 -Lattice="6.8494875 1.5e-07 4e-07 3.42474449 5.93182975 4e-07 3.42474309 1.97727611 5.67225254" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-120.53922358 dataset=Alexandria pbc="T T T" -V 6.84948754 3.95455301 2.83612667 0.00000000 -0.00000000 0.00000000 -V 6.84948807 6.39108009 1.42020916 0.00000001 -0.04448358 -0.08815622 -V 4.73939319 2.73628961 1.42020891 0.03852394 0.02224181 -0.08815622 -V 8.95958204 2.73628970 1.42020916 -0.03852391 0.02224180 -0.08815622 -V 4.73939304 5.17281631 4.25204418 0.03852391 -0.02224180 0.08815622 -V 6.84948701 1.51802592 4.25204418 -0.00000001 0.04448358 0.08815622 -V 8.95958189 5.17281640 4.25204443 -0.03852394 -0.02224181 0.08815622 -V 6.84948765 6.33997192 4.03515324 -0.00000002 -0.03306980 0.09061836 -V 4.78365355 2.76184334 4.03515300 0.02863927 0.01653489 0.09061836 -V 8.91532085 2.76184343 4.03515324 -0.02863930 0.01653489 0.09061836 -V 4.78365423 5.14726258 1.63710010 0.02863930 -0.01653489 -0.09061836 -V 6.84948743 1.56913409 1.63710010 0.00000002 0.03306980 -0.09061836 -V 8.91532153 5.14726267 1.63710034 -0.02863927 -0.01653489 -0.09061836 -Ge 6.84948713 3.95455277 5.15954320 -0.00000004 -0.00000002 0.23509278 -Ge 6.84948795 3.95455324 0.51271014 0.00000004 0.00000002 -0.23509278 -6 -Lattice="5.27858015 0.00423692 -0.50253028 2.36353046 4.7198676 -0.50253028 1.07741302 0.66602173 6.60759274" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-33.0395429 dataset=Alexandria pbc="T T T" -Ti 3.17175151 5.21912298 4.45316427 0.00038764 -0.00062708 -0.00000000 -Ti 5.54777212 0.17100327 1.14936791 -0.00038764 0.00062708 -0.00000000 -Pt 5.22973422 3.23288052 0.04888759 0.14050905 0.08648129 0.21445892 -Pt 2.95105722 1.82427641 2.24984822 -0.14017196 -0.08702659 -0.21445892 -Pt 3.48978941 2.15724573 5.55364459 -0.14050905 -0.08648129 -0.21445892 -Pt 5.76846641 3.56584984 3.35268396 0.14017196 0.08702659 0.21445892 -9 -Lattice="5.10292181 -0.0 0.0 2.55146091 7.47574131 -0.0 2.5514609 0.0 7.47574131" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-32.5378256 dataset=Alexandria pbc="T T T" -Ca 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 -Pb 2.55146093 0.00000000 2.50614771 0.00000000 -0.00000000 -0.00176958 -Pb 5.10292178 0.00000000 4.96959360 -0.00000000 0.00000000 0.00176958 -Pb 5.10292179 4.96959360 0.00000000 0.00000000 0.00176958 -0.00000000 -Pb 2.55146091 4.97188021 2.50386110 0.00000000 0.00112904 -0.00112904 -Pb 5.10292181 4.97188021 4.97188021 0.00000000 0.00112904 0.00112904 -Pb 5.10292181 2.50386110 2.50386110 -0.00000000 -0.00112904 -0.00112904 -Pb 2.55146090 2.50386110 4.97188021 -0.00000000 -0.00112904 0.00112904 -Pb 2.55146093 2.50614771 0.00000000 -0.00000000 -0.00176958 0.00000000 -10 -Lattice="6.12929006 -0.01094067 -0.00163139 3.05390732 5.98695236 0.13490235 3.05971678 1.84849663 6.08626289" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-61.68187617 dataset=Alexandria pbc="T T T" -Sn 5.54552495 5.00872606 4.80389055 0.00355386 -0.00463650 -0.00389558 -Sn 8.60704297 6.74070057 4.52907085 -0.00018403 0.00338165 -0.00181711 -Sn 8.54961683 2.87526470 4.59109784 0.00569242 -0.00103141 -0.00262571 -Sn 3.69329733 4.94924362 1.62843601 -0.00569242 0.00103141 0.00262571 -Sn 3.63587119 1.08380775 1.69046300 0.00018403 -0.00338165 0.00181711 -Sn 6.69738921 2.81578226 1.41564330 -0.00355386 0.00463650 0.00389558 -Ir 7.54674897 5.10159034 0.15020571 -0.00025092 0.00230067 -0.00260309 -Ir 7.53963819 4.78799992 3.09259643 -0.00399242 -0.00057627 0.00051041 -Ir 4.70327597 3.03650840 3.12693742 0.00399242 0.00057627 -0.00051041 -Ir 4.69616519 2.72291798 6.06932814 0.00025092 -0.00230067 0.00260309 -10 -Lattice="8.73259204 0.0 0.0 4.36629602 7.30249077 -0.4595268 4.36629602 0.47020781 7.64471969" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-15.68114084 dataset=Alexandria pbc="T T T" -Sr 13.09888810 5.72182408 5.99466409 0.00000000 0.00158834 -0.00393366 -Sr 8.73259636 5.65741020 5.94909264 -0.00000000 0.00256930 0.00126260 -Sr 10.93205306 2.12703717 4.89240636 -0.00145562 0.00048626 0.00208267 -Sr 6.53313976 2.12703717 4.89240636 0.00145562 0.00048626 0.00208267 -Sr 10.93204432 5.64566141 2.29278653 -0.00145562 -0.00048626 -0.00208267 -Sr 6.53313102 5.64566141 2.29278653 0.00145562 -0.00048626 -0.00208267 -Sr 8.73258772 2.11528838 1.23610025 0.00000000 -0.00256930 -0.00126260 -Sr 4.36629598 2.05087450 1.19052880 -0.00000000 -0.00158834 0.00393366 -Hg 6.60153717 0.00000000 0.00000000 -0.00232785 -0.00000000 -0.00000000 -Hg 10.86364691 7.77269858 7.18519289 0.00232785 0.00000000 0.00000000 +Lattice="-1.82743429 1.82743429 6.33578892 1.82743429 -1.82743429 6.33578892 1.82743429 1.82743429 -6.33578892" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-26.50483735 stress="-0.036635307567209265 -0.0 -0.0 -0.0 -0.036635307567209265 -0.0 -0.0 -0.0 -0.035035381531139616" free_energy=-26.50483735 dataset=MAD index=357 pbc="T T T" +Co 1.82743429 0.00000000 3.16789446 -0.00000000 0.00000000 -0.00000000 +Co 0.00000000 1.82743429 3.16789446 -0.00000000 -0.00000000 -0.00000000 +S 0.00000000 0.00000000 8.31927683 0.00000000 0.00000000 -0.44595098 +S 0.00000000 -0.00000000 4.35230101 0.00000000 0.00000000 0.44595098 +Tl 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 +40 +Lattice="-9.00960272 0.19079759 -0.15503962 -1.49707671 -1.52812706 -12.82710685 -1.00328575 -8.79724339 -0.22169107" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-239.51930426 stress="-0.028470950098637218 0.00017659970587931826 -5.6805547414963256e-05 0.00017659970587931826 -0.02887344636629465 0.00020752210192280944 -5.6805547414963256e-05 0.00020752210192280944 -0.028373924603456554" free_energy=-239.51930426 dataset=MAD index=358 pbc="T T T" +Br -0.38378097 -0.33615259 -2.08026712 0.04179873 0.07384295 0.36223854 +Br -11.12618421 -9.79842027 -11.12357042 -0.04179873 -0.07384295 -0.36223854 +Br -1.11774487 -5.14232907 -2.07738795 0.18065335 -0.11286521 -0.11339251 +Br -10.39222031 -4.99224379 -11.12644959 -0.18065335 0.11286521 0.11339251 +Br -3.00937417 -4.42252260 -6.31061570 -0.13703527 -0.16908535 0.00137857 +Br -8.50059101 -5.71205026 -6.89322184 0.13703527 0.16908535 -0.00137857 +Br -4.48256653 -4.43308049 -9.39731035 0.07575404 0.10252864 0.21361932 +Br -7.02739865 -5.70149237 -3.80652719 -0.07575404 -0.10252864 -0.21361932 +Br -5.51708277 -0.43669358 -1.99186281 -0.06461919 0.21132306 -0.09991413 +Br -5.99288240 -9.69787926 -11.21197460 0.06461919 -0.21132306 0.09991413 +Br -5.97233280 -2.81947724 -6.44283193 0.19457017 -0.16279114 0.02951914 +Br -5.53763238 -7.31509562 -6.76100561 -0.19457017 0.16279114 -0.02951914 +Re -0.60339941 -0.64967725 -4.54322739 -0.01753236 0.09213750 0.50268676 +Re -10.90656577 -9.48489561 -8.66061015 0.01753236 -0.09213750 -0.50268676 +Re -1.65319846 -2.31551638 -6.28779125 -0.29492426 -0.50344195 0.05927609 +Re -9.85676672 -7.81905648 -6.91604629 0.29492426 0.50344195 -0.05927609 +Re -3.33636524 -4.61733746 -1.00942480 0.47966431 -0.08480574 -0.25382123 +Re -8.17359994 -5.51723540 -12.19441274 -0.47966431 0.08480574 0.25382123 +Re -5.06168315 -2.63923550 -0.89285898 -0.04276866 0.56541155 -0.24756657 +Re -6.44828203 -7.49533736 -12.31097856 0.04276866 -0.56541155 0.24756657 +Re -5.90215413 -4.94633294 -1.72447027 -0.21174222 -0.19177278 -0.37950080 +Re -5.60781105 -5.18823992 -11.47936727 0.21174222 0.19177278 0.37950080 +Re -8.10443754 -1.52841550 -6.58498312 0.41684353 -0.25763321 -0.03148389 +Re -3.40552764 -8.60615736 -6.61885442 -0.41684353 0.25763321 0.03148389 +Se -2.46467521 -7.22522345 -8.51000473 -0.11188582 0.37277045 -0.27633173 +Se -9.04528997 -2.90934941 -4.69383281 0.11188582 -0.37277045 0.27633173 +Se -2.41962733 -7.02889343 -4.98914938 -0.06027463 0.34629433 0.33339730 +Se -9.09033784 -3.10567942 -8.21468803 0.06027463 -0.34629433 -0.33339730 +Se -3.34099726 -1.42598925 -8.01210290 -0.40087752 -0.11110218 -0.27400155 +Se -8.16896792 -8.70858361 -5.19173464 0.40087752 0.11110218 0.27400155 +Se -2.68255934 -2.30173366 -0.23113966 0.41413826 0.35178207 -0.01311261 +Se -8.82740584 -7.83283920 -12.97269788 -0.41413826 -0.35178207 0.01311261 +Se -3.03860871 -1.26896234 -4.43818761 -0.35927220 -0.01818975 0.29831373 +Se -8.47135646 -8.86561050 -8.76564980 0.35927220 0.01818975 -0.29831373 +Se -4.29018161 -6.86914764 -1.74725632 0.16928388 -0.40332870 -0.25266337 +Se -7.21978357 -3.26542522 -11.45658122 -0.16928388 0.40332870 0.25266337 +Se -4.23447318 -3.63814910 -3.10635238 0.07203759 0.05711747 -0.44662700 +Se -7.27549200 -6.49642376 -10.09748516 -0.07203759 -0.05711747 0.44662700 +Se -7.58993214 -3.13815402 -1.49570255 -0.35844979 0.26525412 -0.20064905 +Se -3.92003304 -6.99641884 -11.70813499 0.35844979 -0.26525412 0.20064905 3 -Lattice="3.9672001 -4.883e-05 0.00033832 1.98351943 3.4357448 -0.0002279 1.98208712 -1.1391714 7.37039132" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-14.1002137 dataset=Alexandria pbc="T T T" -Ce 5.99985710 2.22844217 7.31302684 -0.00000000 0.00000000 0.00000000 -Br 2.03417414 2.22260822 1.84356587 -0.00061155 0.00004545 0.20953572 -Br 2.03274261 -0.06227631 5.41184088 0.00061155 -0.00004545 -0.20953572 -10 -Lattice="6.39514156 -0.36392075 0.0 -1.50638289 7.30476445 0.0 0.0 0.0 8.88858175" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-23.30391168 dataset=Alexandria pbc="T T T" -Pd 2.06778361 5.29661296 5.47712221 0.00000000 -0.00000000 0.00028811 -Pd 2.82097506 1.64423074 3.41145954 0.00000000 0.00000000 -0.00028811 -I 0.32673369 6.36432089 3.61557791 0.00652806 0.00368505 0.00254513 -I 3.80883353 4.22890503 3.61557791 -0.00652806 -0.00368505 0.00254513 -I 1.22162661 1.89278052 1.20450709 0.00401621 -0.00040919 -0.00015698 -I 4.42032351 1.39568095 1.20450709 -0.00401621 0.00040919 -0.00015698 -I 3.66713206 5.04806318 7.68407466 -0.00401621 0.00040919 0.00015698 -I 0.46843516 5.54516275 7.68407466 0.00401621 -0.00040919 0.00015698 -I 1.07992514 2.71193867 5.27300384 0.00652806 0.00368505 -0.00254513 -I 4.56202498 0.57652281 5.27300384 -0.00652806 -0.00368505 -0.00254513 -11 -Lattice="6.34315974 -0.83394941 -0.81355304 -0.67265955 6.36228546 -0.81355305 -0.67265956 -0.65579542 6.38047625" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-37.83180597 dataset=Alexandria pbc="T T T" -Sn 2.83525009 -0.74487242 2.78346161 -0.00000000 -0.00000000 0.00000000 -Sn -0.67265956 2.85324502 2.78346160 -0.00000000 -0.00000000 0.00000000 -Sn 2.83525010 2.76416803 -0.81355304 -0.00000000 -0.00000000 0.00000000 -Au 5.30747316 1.33533244 -0.63068790 0.00163175 -0.00103856 0.00195289 -Au 1.46963233 -0.49998137 5.28586329 -0.00099681 0.00199333 0.00160873 -Au -0.46251363 5.32092875 1.35053682 0.00196738 0.00158232 -0.00108659 -Au 1.64816834 1.60684740 1.56754783 -0.00028748 -0.00028028 -0.00027342 -Au 3.34967229 3.26569323 3.18582233 0.00028748 0.00028028 0.00027342 -Au 5.46035426 -0.44838812 3.40283334 -0.00196738 -0.00158232 0.00108659 -Au 3.52820830 5.37252200 -0.53249313 0.00099681 -0.00199333 -0.00160873 -Au -0.30963253 3.53720819 5.38405806 -0.00163175 0.00103856 -0.00195289 -14 -Lattice="6.36384049 0.0 0.0 -2.12128016 7.81016355 3.6e-07 -2.12128016 -3.90508208 6.76379986" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-61.59516639 dataset=Alexandria pbc="T T T" -Dy 3.18192025 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -Dy 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -Dy 3.24131527 3.26858179 3.67661152 -0.00246513 -0.00294796 -0.00428336 -Dy 1.12003510 2.99183368 0.99236946 -0.00246513 0.00518348 -0.00041133 -Dy -1.00124500 5.45482955 2.09481960 -0.00246513 -0.00223551 0.00469469 -Dy -1.12003510 0.63649968 3.08718870 0.00246513 0.00294796 0.00428336 -Dy 1.00124507 0.91324779 5.77143076 0.00246513 -0.00518348 0.00041133 -Dy 3.12252517 -1.54974808 4.66898062 0.00246513 0.00223551 -0.00469469 -Ga -2.35118026 1.31121880 5.91706243 -0.00043444 -0.00262242 -0.00290035 -Ga -0.22990004 -1.87485431 4.94081779 -0.00043444 0.00382299 -0.00082091 -Ga 1.89137376 0.56363490 2.66971986 -0.00043444 -0.00120057 0.00372126 -Ga 4.47246043 2.59386267 0.84673779 0.00043444 0.00262242 0.00290035 -Ga 2.35118021 5.77993578 1.82298243 0.00043444 -0.00382299 0.00082091 -Ga 0.22990641 3.34144657 4.09408036 0.00043444 0.00120057 -0.00372126 -11 -Lattice="5.91321146 -0.15517132 -0.15137621 -0.00501444 5.91524494 -0.1513762 -0.00501444 -0.00488873 5.91717953" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-20.54693946 dataset=Alexandria pbc="T T T" -Zn 4.51422843 1.20044146 1.17125143 0.00163221 -0.00375244 -0.00366066 -Zn 1.31464831 1.28185877 4.45193057 -0.00370979 -0.00361678 0.00181704 -Zn 1.31481805 4.48229619 1.17107739 -0.00370979 0.00172694 -0.00366066 -Zn 1.32907133 1.29575041 1.26405952 0.00245474 0.00239320 0.00233466 -Zn 4.57411125 4.45943448 4.35036760 -0.00245474 -0.00239320 -0.00233466 -Zn 4.58836453 1.27288870 4.44334973 0.00370979 -0.00172694 0.00366066 -Zn 4.58853427 4.47332612 1.16249655 0.00370979 0.00361678 -0.00181704 -Zn 1.38895415 4.55474343 4.44317569 -0.00163221 0.00375244 0.00366066 -Au 2.95409851 -0.08003003 2.88290166 0.00000000 0.00000000 -0.00000000 -Au -0.00501444 2.95517810 2.88290167 0.00000000 0.00000000 -0.00000000 -Au 2.95409851 2.88003681 -0.15137620 0.00000000 0.00000000 -0.00000000 -11 -Lattice="5.72646327 0.06154805 0.06004278 0.20689453 5.72305551 0.06004273 0.20689449 0.20170752 5.719815" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-57.90139617 dataset=Alexandria pbc="T T T" -Ge 2.96667888 0.13162778 2.88992889 0.00000000 -0.00000000 0.00000000 -Ge 0.20689451 2.96238152 2.88992886 -0.00000000 -0.00000000 0.00000000 -Ge 2.96667890 2.89230178 0.06004276 0.00000000 -0.00000000 0.00000000 -Pd 4.94942801 1.42657580 1.40344840 0.00500953 -0.00472160 -0.00745848 -Pd 1.55175732 1.52461304 4.87536951 -0.00459292 -0.00732925 0.00531085 -Pd 1.56351309 4.91132090 1.39139402 -0.00744348 0.00520016 -0.00453551 -Pd 2.25793545 2.20132714 2.14748804 0.00135933 0.00132525 0.00129284 -Pd 3.88231684 3.78498394 3.69241247 -0.00135933 -0.00132525 -0.00129284 -Pd 4.57673920 1.07499018 4.44850649 0.00744348 -0.00520016 0.00453551 -Pd 4.58849497 4.46169804 0.96453100 0.00459292 0.00732925 -0.00531085 -Pd 1.19082428 4.55973528 4.43645211 -0.00500953 0.00472160 0.00745848 -7 -Lattice="4.49940378 -0.0 -3e-08 -0.0 4.49940378 3e-08 -2.2497034 -2.24970038 12.46023553" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-35.68671081 dataset=Alexandria pbc="T T T" -La -0.00000053 0.00000053 4.54857895 -0.00000000 0.00000000 0.00181436 -La -0.00000132 0.00000132 10.92374395 -0.00000000 0.00000000 0.00274369 -La 2.24970170 2.24970208 1.53649158 0.00000000 -0.00000000 -0.00274369 -La 2.24970091 2.24970287 7.91165658 0.00000000 -0.00000000 -0.00181436 -Sn 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -Sn -0.00000093 0.00000097 7.83362535 -0.00000000 0.00000000 0.00307278 -Sn 2.24970131 2.24970243 4.62661018 0.00000000 -0.00000000 -0.00307278 -20 -Lattice="5.76188145 0.0 0.0 0.0 10.12698099 0.0 0.0 -5.0634905 8.7702228" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-42.13773866 dataset=Alexandria pbc="T T T" -Na 0.73502397 5.06349054 2.92340757 0.01007535 0.00000000 0.00000000 -Na 3.61596470 -0.00000005 5.84681523 0.01007535 0.00000000 0.00000000 -Na 5.08656319 5.06349054 6.57723745 -0.00175762 0.00000000 0.00271282 -Na 5.08656319 8.22780510 1.09648386 -0.00175762 0.00234937 -0.00135641 -Na 5.08656319 1.89917599 1.09648386 -0.00175762 -0.00234937 -0.00135641 -Na 2.20562246 -0.00000005 2.19298535 -0.00175762 -0.00000000 -0.00271282 -Na 2.20562246 -3.16431461 7.67373894 -0.00175762 -0.00234937 0.00135641 -Na 2.20562246 3.16431450 7.67373894 -0.00175762 0.00234937 0.00135641 -Na 0.99709456 -0.00000000 8.19161823 0.00418715 -0.00000000 -0.00008456 -Na 0.99709456 2.03066405 4.67440492 0.00418715 -0.00007323 0.00004228 -Na 0.99709456 -2.03066405 4.67440492 0.00418715 0.00007323 0.00004228 -Na 3.87803529 5.06349049 0.57860457 0.00418715 0.00000000 0.00008456 -Na 3.87803529 3.03282644 4.09581788 0.00418715 0.00007323 -0.00004228 -Na 3.87803529 7.09415454 4.09581788 0.00418715 -0.00007323 -0.00004228 -Au 5.01840906 0.00000005 3.33449282 -0.00578798 0.00000000 0.00084308 -Au 5.01840906 -2.17573493 7.10297635 -0.00578798 0.00073013 -0.00042154 -Au 5.01840906 2.17573502 7.10297635 -0.00578798 -0.00073013 -0.00042154 -Au 2.13746834 5.06349044 5.43572998 -0.00578798 -0.00000000 -0.00084308 -Au 2.13746834 7.23922542 1.66724645 -0.00578798 -0.00073013 0.00042154 -Au 2.13746834 2.88775547 1.66724645 -0.00578798 0.00073013 0.00042154 -7 -Lattice="3.20856425 0.0 0.0 0.0 5.48039605 -0.04140216 -1.60428213 -2.55609714 5.10984833" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-74.23229451 dataset=Alexandria pbc="T T T" -Hf 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -Hf -0.00000002 0.13708902 3.00774983 0.00000000 -0.00052870 -0.00093266 -Hf 1.60428214 2.78720989 2.06069634 -0.00000000 0.00052870 0.00093266 -N -0.00000000 1.71367103 1.33170305 0.00000000 0.00237808 -0.00333094 -N 1.60428373 1.21062532 3.73674823 -0.00000000 -0.00237808 0.00333094 -N -0.00000000 -1.85608259 3.72622759 -0.00000000 0.00303885 0.00287036 -N 1.60428212 4.78038150 1.34221858 0.00000000 -0.00303885 -0.00287036 -12 -Lattice="4.8287046 -0.0 -0.0 -2.4143523 4.4720858 -0.34532445 0.0 -2.28917418 10.02523384" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-38.79323815 dataset=Alexandria pbc="T T T" -Hg -0.00000241 0.32755492 4.94298061 0.00000000 0.00240084 -0.00014322 -Hg 2.41435471 1.85535670 4.73692878 -0.00000000 -0.00240084 0.00014322 -Hg 0.00000239 1.82853984 2.25988107 -0.00000000 -0.00374277 0.00369931 -Hg 2.41434991 0.35437178 7.42002832 0.00000000 0.00374277 -0.00369931 -Hg 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -Pd -0.00000239 1.92230033 7.27210395 -0.00000000 0.00009780 -0.00381160 -Pd 2.41435469 0.26061129 2.40780544 0.00000000 -0.00009780 0.00381160 -Pd 2.41435471 3.26453151 2.22143112 0.00000000 -0.00037980 0.00176379 -Pd -0.00000241 -1.08161989 7.45847827 -0.00000000 0.00037980 -0.00176379 -Pd 2.41435469 1.47891270 -0.07713696 0.00000000 0.00156237 0.00281507 -Pd 2.41435230 -1.14458709 5.01261692 0.00000000 -0.00000000 0.00000000 -Pd -0.00000239 0.70399892 9.75704635 -0.00000000 -0.00156237 -0.00281507 -11 -Lattice="7.90906443 -0.72289233 -0.70521199 -0.52188762 7.92486634 -0.70521215 -0.52188777 -0.50880346 7.93989607" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-12.4509137 dataset=Alexandria pbc="T T T" -K 3.69358833 -0.61584789 3.61734204 0.00000000 -0.00000000 0.00000000 -K -0.52188769 3.70803144 3.61734196 0.00000000 -0.00000000 0.00000000 -K 3.69358840 3.60098701 -0.70521207 -0.00000000 -0.00000000 0.00000000 -Na 7.53514609 1.71972722 -0.61633519 0.00527866 0.00331194 -0.00371078 -Na 1.91045273 -0.43074290 7.50202561 0.00344487 -0.00358108 0.00528316 -Na -0.38210725 7.54727800 1.73445848 -0.00349248 0.00536905 0.00340279 -Na 2.46207698 2.40035067 2.34164395 -0.00129198 -0.00125959 -0.00122878 -Na 4.40321206 4.29281988 4.18782798 0.00129198 0.00125959 0.00122878 -Na 7.24739629 -0.85410745 4.79501345 0.00349248 -0.00536905 -0.00340279 -Na 4.95483631 7.12391345 -0.97255368 -0.00344487 0.00358108 -0.00528316 -Na -0.66985705 4.97344333 7.14580712 -0.00527866 -0.00331194 0.00371078 -15 -Lattice="4.26126088 -0.0 -0.0 -2.13063044 8.71952468 0.28646364 -0.0 -1.64416385 10.37509658" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-82.0722173 dataset=Alexandria pbc="T T T" -Er 2.13063044 5.65488835 0.63648633 -0.00000000 0.01532869 0.01265565 -Er 0.00000000 1.42047248 10.02507389 0.00000000 -0.01532869 -0.01265565 -Er 2.13062831 4.49381888 4.13506991 -0.00000000 0.00130388 0.00679079 -Er 0.00000213 2.58154195 6.52649031 0.00000000 -0.00130388 -0.00679079 -Er 0.00000213 1.73971522 2.98207133 -0.00000000 0.00099335 0.00477238 -Er 2.13062831 5.33564561 7.67948889 0.00000000 -0.00099335 -0.00477238 -Er 0.00000213 7.53303515 3.79891454 0.00000000 -0.00499067 0.01683352 -Er 2.13062831 -0.45767432 6.86264568 -0.00000000 0.00499067 -0.01683352 -Er 2.13063044 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -Pd 2.13062833 1.59264878 4.88507327 0.00000000 -0.00224823 -0.00211372 -Pd 0.00000211 5.48271205 5.77648695 -0.00000000 0.00224823 0.00211372 -Pd 2.13062833 2.97901850 1.54033324 0.00000000 -0.00806882 -0.00617062 -Pd 0.00000211 4.09634233 9.12122698 -0.00000000 0.00806882 0.00617062 -Pd 2.13062829 7.95866252 2.07695641 -0.00000000 0.00390493 -0.02024367 -Pd 0.00000215 -0.88330169 8.58460381 0.00000000 -0.00390493 0.02024367 -4 -Lattice="4.78198012 0.0 0.0 0.0 7.96486769 -0.0 0.0 0.0 8.38991265" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-4.10692081 dataset=Alexandria pbc="T T T" -K 0.00000000 1.99121692 2.84397509 -0.00000000 -0.00000000 -0.00011468 -K 0.00000000 5.97365077 5.54593756 0.00000000 0.00000000 0.00011468 -Rb 2.39099006 1.99121692 6.96778135 0.00000000 0.00000000 0.00264656 -Rb 2.39099006 5.97365077 1.42213130 0.00000000 -0.00000000 -0.00264656 -12 -Lattice="4.2238094 0.0 0.0 0.0 8.54672465 1.12065221 0.0 1.11430424 7.59050393" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-62.59153617 dataset=Alexandria pbc="T T T" -Hf 1.05594403 7.13425097 3.41734297 0.00000000 0.01218077 0.00354956 -Hf 1.05596067 2.86088865 2.85701686 0.00000000 0.01218077 0.00354956 -Hf 3.16786537 2.52677792 5.29381317 -0.00000000 -0.01218077 -0.00354956 -Hf 3.16784873 6.80014024 5.85413928 -0.00000000 -0.01218077 -0.00354956 -In 3.16776037 7.47658049 0.98384944 0.00000000 0.01894233 -0.01433026 -In 1.05585567 6.45781072 8.28763280 0.00000000 -0.01894233 0.01433026 -In 3.16795373 3.20321817 0.42352334 0.00000000 0.01894233 -0.01433026 -In 3.16778229 0.70338476 2.72684909 0.00000000 0.00119413 -0.01263704 -In 1.05587759 4.68428181 5.42398094 0.00000000 -0.00119413 0.01263704 -In 1.05604903 2.18444840 7.72730670 0.00000000 -0.01894233 0.01433026 -In 3.16793181 4.97674708 3.28717520 0.00000000 0.00119413 -0.01263704 -In 1.05602711 8.95764413 5.98430705 0.00000000 -0.00119413 0.01263704 -12 -Lattice="4.85377464 -0.0 -0.0 -2.42688732 4.33426029 -0.18693656 0.0 -2.29832708 10.34697679" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-34.85599509 dataset=Alexandria pbc="T T T" -Ga -0.00000243 0.30604751 5.09405489 0.00000000 0.00088075 -0.00232735 -Ga 2.42688975 1.72988570 5.06598534 -0.00000000 -0.00088075 0.00232735 -Ga 0.00000243 1.60603198 2.45076765 -0.00000000 -0.00003300 -0.00137341 -Ga 2.42688489 0.42990123 7.70927258 0.00000000 0.00003300 0.00137341 -Ga 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -Ag -0.00000240 1.81605421 7.57799043 0.00000000 0.00595199 0.00117929 -Ag 2.42688972 0.21987900 2.58204980 -0.00000000 -0.00595199 -0.00117929 -Ag 2.42688975 3.05797319 2.41466699 0.00000000 0.00152496 -0.00440116 -Ag -0.00000243 -1.02203998 7.74537324 -0.00000000 -0.00152496 0.00440116 -Ag 2.42688975 -0.87354783 10.18385164 0.00000000 0.00109159 -0.00284716 -Ag 2.42688732 -1.14916354 5.17348839 0.00000000 0.00000000 -0.00000000 -Ag -0.00000243 2.90948104 -0.02381141 -0.00000000 -0.00109159 0.00284716 -10 -Lattice="5.01008173 -0.38287503 -0.0 -2.28396421 4.47560273 0.0 -1.36305876 -2.04636385 6.15275217" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-96.04570983 dataset=Alexandria pbc="T T T" -V 0.62717788 0.94341693 4.94177204 0.00301590 -0.00203097 -0.00621210 -V 1.99192949 2.98865615 1.21098628 -0.00303631 0.00200033 0.00621210 -V 1.76978130 -1.29409833 5.56178426 0.00182280 -0.00325908 0.00910086 -V -0.51308815 3.18077520 0.59096791 -0.00370980 0.00042612 -0.00910086 -V 0.62889396 0.94297383 2.48540818 -0.00370980 0.00042612 0.00910086 -V -0.73525957 -1.10266081 3.66734399 0.00182280 -0.00325908 -0.00910086 -V -1.87786298 1.13485445 4.28735621 0.00301590 -0.00203097 0.00621210 -V 3.13391160 0.75085478 1.86538980 -0.00303631 0.00200033 -0.00621210 -Os 0.62774971 0.94244235 0.00000000 0.00190741 0.00286360 -0.00000000 -Os -0.51423240 3.18024372 3.07637609 0.00190741 0.00286360 -0.00000000 -12 -Lattice="5.79378654 5.825e-05 0.0002654 9.139e-05 6.10191458 0.03943765 0.00021598 -2.89355147 5.36994592" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-83.85062756 dataset=Alexandria pbc="T T T" -Zr 2.09800282 -0.26728754 1.98392039 -0.01168772 0.00165458 0.00191577 -Zr 4.99506125 4.92192684 0.74044625 -0.01139621 0.00108835 -0.00297135 -Zr 3.69609109 3.47570890 3.42572858 0.01168772 -0.00165458 -0.00191577 -Zr 0.79903266 -1.71350548 4.66920272 0.01139621 -0.00108835 0.00297135 -Zr 4.99428828 0.42326382 3.40652090 -0.01226301 -0.00117260 -0.00279385 -Zr 2.09724391 1.33794664 4.68779657 -0.01249702 0.00369088 0.00118998 -Zr 0.79980563 2.78515754 2.00312807 0.01226301 0.00117260 0.00279385 -Zr 3.69685000 1.87047472 0.72185240 0.01249702 -0.00369088 -0.00118998 -H 2.90463756 -0.64101048 4.03553355 0.00097469 0.00030004 -0.00064936 -H 0.00833295 2.40237836 4.05911354 0.00107705 -0.00032108 0.00065446 -H 2.88945635 3.84943184 1.37411542 -0.00097469 -0.00030004 0.00064936 -H 5.78576096 0.80604300 1.35053543 -0.00107705 0.00032108 -0.00065446 -9 -Lattice="3.95705348 0.0 -0.0 1.97852674 6.36909692 -0.0 1.97852674 -0.0 6.36909691" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-65.40620533 dataset=Alexandria pbc="T T T" -Ti 1.97852874 0.00000000 2.20777324 0.00000000 0.00000000 -0.00164988 -Ti 5.93557822 6.36909692 4.16132367 -0.00000000 -0.00000000 0.00164988 -Ti 3.95705348 2.16626540 2.16626539 -0.00000000 -0.00031041 -0.00031041 -Ti 1.97852478 2.20777325 0.00000000 -0.00000000 -0.00164988 0.00000000 -Ti 1.97852674 2.16626540 4.20283152 -0.00000000 -0.00031041 0.00031041 -Ti 5.93558218 4.16132367 6.36909691 0.00000000 0.00164988 -0.00000000 -Ti 3.95705348 4.20283152 4.20283152 0.00000000 0.00031041 0.00031041 -Ti 5.93558022 4.20283152 2.16626539 0.00000000 0.00031041 -0.00031041 -Tl 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -10 -Lattice="3.42574125 0.0 0.0 -1.71287063 6.62536828 0.0 0.0 0.0 8.17836011" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-65.56639885 dataset=Alexandria pbc="T T T" -Sc 0.00000000 0.00000000 4.08918005 0.00000000 0.00000000 0.00000000 -Sc 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.00000001 3.32397423 2.04459003 0.00000000 -0.00028480 -0.00000000 -Sc 1.71287061 3.30139405 6.13377008 -0.00000000 0.00028480 0.00000000 -S -0.00000002 5.95410140 2.04459003 0.00000000 -0.00200486 0.00000000 -S 1.71287064 0.67126688 6.13377008 -0.00000000 0.00200486 0.00000000 -S -0.00000000 4.50082415 4.55976224 0.00000000 -0.00345834 -0.00251309 -S 1.71287062 2.12454413 3.61859787 -0.00000000 0.00345834 0.00251309 -S 1.71287062 2.12454413 0.47058219 -0.00000000 0.00345834 -0.00251309 -S -0.00000000 4.50082415 7.70777792 0.00000000 -0.00345834 0.00251309 -15 -Lattice="6.54937529 0.02160649 0.57594284 -0.82425901 8.32572165 0.03623145 0.12621802 -4.04497387 8.20029435" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-38.46442799 dataset=Alexandria pbc="T T T" -Tl 3.85733969 5.54262284 0.46196008 -0.00258636 -0.00222705 -0.00063406 -Tl 1.99399461 -1.24026857 8.35050856 0.00258636 0.00222705 0.00063406 -Tl 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -Tl 1.75443096 -1.81503184 5.00967340 0.00511344 -0.00383298 -0.00520344 -Tl 4.09690334 6.11738611 3.80279524 -0.00511344 0.00383298 0.00520344 -Tl 0.55776388 1.26582690 6.53837152 -0.00217095 -0.00038066 -0.00568338 -Tl 5.29357042 3.03652737 2.27409712 0.00217095 0.00038066 0.00568338 -Tl 2.08094261 3.32416459 3.49930973 0.00429508 -0.00396920 0.00637451 -Tl 3.77039169 0.97818968 5.31315891 -0.00429508 0.00396920 -0.00637451 -Tl 2.51506303 4.03084923 6.81937641 0.00293986 0.00184908 0.00996638 -Tl 3.33627127 0.27150504 1.99309223 -0.00293986 -0.00184908 -0.00996638 -Tl 5.20920170 -1.53043399 7.10037949 0.01062927 0.00282618 -0.00803235 -Tl 0.64213260 5.83278826 1.71208915 -0.01062927 -0.00282618 0.00803235 -Sn 5.64985307 3.72286126 5.50261601 0.00308575 -0.00216510 0.01320498 -Sn 0.20148123 0.57949301 3.30985263 -0.00308575 0.00216510 -0.01320498 -12 -Lattice="4.28080375 -0.0 -0.0 -2.14040187 6.61962324 -0.50580056 -0.0 -3.97744547 9.65480029" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-84.29997071 dataset=Alexandria pbc="T T T" -Hf -0.00000216 2.47592471 6.89123302 0.00000000 0.00759048 0.00361663 -Hf 2.14040404 0.16625306 2.25776671 -0.00000000 -0.00759048 -0.00361663 -Hf 2.14040402 4.47970707 2.02704904 0.00000000 0.00028176 0.00474287 -Hf -0.00000214 -1.83752930 7.12195069 -0.00000000 -0.00028176 -0.00474287 -Hf 2.14040402 -1.79466786 9.39774847 0.00000000 0.00473234 -0.00420091 -Hf 2.14040187 -1.98872274 4.82740015 0.00000000 0.00000000 0.00000000 -Hf -0.00000214 4.43684563 -0.24874874 -0.00000000 -0.00473234 0.00420091 -In -0.00000214 0.22335758 4.54460728 -0.00000000 -0.00356878 0.00098197 -In 2.14040402 2.41882019 4.60439245 0.00000000 0.00356878 -0.00098197 -In 0.00000214 2.36129213 2.01131297 0.00000000 0.00077268 0.00010727 -In 2.14039974 0.28088564 7.13768676 -0.00000000 -0.00077268 -0.00010727 -In 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -9 -Lattice="2.48650713 -0.0 0.0 1.24325356 6.1305936 0.0 1.24325356 -0.0 6.1305936" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-57.36312232 dataset=Alexandria pbc="T T T" -Co 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -Co 1.24325233 0.00000000 2.04593879 0.00000000 0.00000000 -0.02081154 -Co 3.72976192 6.13059360 4.08465481 -0.00000000 -0.00000000 0.02081154 -Co 1.24325482 2.04593879 0.00000000 -0.00000000 -0.02081154 -0.00000000 -Co 3.72975943 4.08465481 6.13059360 0.00000000 0.02081154 0.00000000 -Ni 1.24325356 2.03246190 4.09813170 0.00000000 0.08241169 -0.08241169 -Ni 3.72976069 4.09813170 2.03246190 -0.00000000 -0.08241169 0.08241169 -Ni 2.48650712 4.09813170 4.09813170 0.00000000 -0.08241169 -0.08241169 -Ni 2.48650713 2.03246190 2.03246190 -0.00000000 0.08241169 0.08241169 -11 -Lattice="7.35792198 0.22247524 0.21703404 0.4091844 7.34990334 0.21703404 0.4091844 0.3989258 7.34227765" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-47.70275359 dataset=Alexandria pbc="T T T" -Pr 6.71815647 2.51303548 1.34561417 -0.00210549 0.00219745 0.00165975 -Pr 2.68276606 1.50988725 6.61684652 0.00214330 0.00160575 -0.00220102 -Pr 1.57750271 6.68026428 2.47895249 0.00165964 -0.00214831 0.00215569 -Pr 3.11707849 3.03893074 2.96460591 0.00394510 0.00384619 0.00375212 -Pr 5.05921229 4.93237364 4.81173982 -0.00394510 -0.00384619 -0.00375212 -Pr 6.59878807 1.29104010 5.29739324 -0.00165964 0.00214831 -0.00215569 -Pr 5.49352472 6.46141713 1.15949921 -0.00214330 -0.00160575 0.00220102 -Pr 1.45813431 5.45826890 6.43073156 0.00210549 -0.00219745 -0.00165975 -Sm 3.88355319 0.31070052 3.77965584 0.00000000 0.00000000 -0.00000000 -Sm 0.40918440 3.87441457 3.77965584 0.00000000 -0.00000000 -0.00000000 -Sm 3.88355319 3.78618929 0.21703404 0.00000000 -0.00000000 -0.00000000 -6 -Lattice="7.63036254 0.0 0.0 -0.0002724 12.14659325 0.0 -7.806e-05 0.00099382 12.14655145" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-2.89582788 dataset=Alexandria pbc="T T T" -Sr 3.81499756 3.66604797 8.48132615 -0.00000481 0.05030717 -0.05035287 -Sr 7.62999892 9.73942195 9.73853941 -0.00000875 0.05030371 0.05029091 -Sr 0.00001316 2.40816512 2.40801204 0.00000875 -0.05030371 -0.05029091 -Sr 3.81501459 8.48153898 3.66522530 0.00000481 -0.05030717 0.05035287 -Ca -0.00017523 6.07379354 6.07327573 -0.00000000 -0.00000000 0.00000000 -Ca 3.81518127 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -10 -Lattice="5.83964443 1.202062 -0.34189742 -1.87666425 5.65902213 -0.34189742 -1.51806803 -2.6282222 7.71300017" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-37.40836495 dataset=Alexandria pbc="T T T" -Ga 4.62890367 1.90138904 -0.34189742 -0.00119648 0.00069109 0.00000000 -Ga -0.66592349 4.95969509 -0.34189742 0.00119648 -0.00069109 -0.00000000 -Sn 2.40596257 4.16542875 3.75556949 0.00269888 0.00467255 -0.00537261 -Sn -0.24604853 2.86145382 5.11295795 0.00056182 0.00317617 0.00348066 -Sn 2.69096068 1.37140811 1.91624738 -0.00056182 -0.00317617 -0.00348066 -Sn 0.03894958 0.06743318 3.27363584 -0.00269888 -0.00467255 0.00537261 -Sn -0.15666449 3.01620388 1.91624738 -0.00247052 -0.00207369 -0.00348066 -Sn 2.63399049 4.56021214 0.52579982 -0.00076602 -0.00132621 -0.00239753 -Sn 2.60157664 1.21665805 5.11295795 0.00247052 0.00207369 0.00348066 -Sn -0.18907834 -0.32735021 6.50340551 0.00076602 0.00132621 0.00239753 -11 -Lattice="7.05825951 -0.0 0.14611308 3.52912976 6.49017718 0.07305654 2.56443294 -0.0 6.6463764" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-44.7040645 dataset=Alexandria pbc="T T T" -Sn 7.38128661 0.00000000 5.02559343 -0.00285240 0.00000000 -0.00625728 -Sn 5.77053560 6.49017718 1.83995259 0.00285240 -0.00000000 0.00625728 -Sn 7.01598862 4.51378804 5.21627132 -0.00106300 -0.00064778 -0.00278102 -Sn 9.66496328 4.51378804 1.72233124 0.00106300 -0.00064778 0.00278102 -Sn 6.13583359 1.97638914 1.64927470 0.00106300 0.00064778 0.00278102 -Sn 3.48685893 1.97638914 5.14321478 -0.00106300 0.00064778 -0.00278102 -Se 4.81134623 0.00000000 3.39624474 0.00000000 -0.00000000 0.00000000 -Se 3.52912623 1.97315885 0.07305647 0.00000000 0.00109674 0.00000000 -Se 9.62269598 4.51701833 6.79248955 -0.00000000 -0.00109674 -0.00000000 -Se 4.81134266 3.82820693 3.39624467 0.00000000 0.00301929 0.00000000 -Se 8.34047955 2.66197025 3.46930135 -0.00000000 -0.00301929 -0.00000000 -20 -Lattice="3.85443415 0.0 0.0 0.0 11.3188688 0.0 0.0 0.0 11.03938114" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-125.07543194 dataset=Alexandria pbc="T T T" -Er 0.96360854 7.13478579 6.08655683 0.00000000 0.00180554 -0.00089037 -Er 0.96360854 9.84351741 0.56686626 -0.00000000 -0.00180554 -0.00089037 -Er 2.89082561 4.18408301 4.95282431 -0.00000000 -0.00180554 0.00089037 -Er 2.89082561 1.47535139 10.47251488 -0.00000000 0.00180554 0.00089037 -Er 2.89082561 0.69275552 6.85309712 -0.00000000 -0.00485399 0.00163604 -Er 2.89082561 4.96667888 1.33340655 -0.00000000 0.00485399 0.00163604 -Er 0.96360854 10.62611328 4.18628402 -0.00000000 0.00485399 -0.00163604 -Er 0.96360854 6.35218992 9.70597459 -0.00000000 -0.00485399 -0.00163604 -Er 0.96360854 3.48222282 7.92397329 -0.00000000 -0.00485214 -0.00195276 -Er 0.96360854 2.17721158 2.40428272 -0.00000000 0.00485214 -0.00195276 -Er 2.89082561 7.83664598 3.11540785 0.00000000 0.00485214 0.00195276 -Er 2.89082561 9.14165722 8.63509842 -0.00000000 -0.00485214 0.00195276 -Pt 0.96360854 2.06668837 5.32751570 -0.00000000 0.00079497 0.00227758 -Pt 0.96360854 3.59274603 10.84720627 -0.00000000 -0.00079497 0.00227758 -Pt 2.89082561 9.25218043 5.71186544 -0.00000000 -0.00079497 -0.00227758 -Pt 2.89082561 7.72612277 0.19217487 -0.00000000 0.00079497 -0.00227758 -Pt 2.89082561 5.58978159 7.57233146 -0.00000000 -0.00398231 -0.00344027 -Pt 2.89082561 0.06965281 2.05264089 -0.00000000 0.00398231 -0.00344027 -Pt 0.96360854 5.72908721 3.46704968 -0.00000000 0.00398231 0.00344027 -Pt 0.96360854 11.24921599 8.98674025 0.00000000 -0.00398231 0.00344027 -20 -Lattice="7.31062756 0.0 0.0 0.0 7.01824736 0.0 0.0 0.0 10.14169415" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-99.02456205 dataset=Alexandria pbc="T T T" -Bi 2.86587910 6.41061950 8.56779368 -0.00081710 0.00227500 -0.00110964 -Bi 0.78943468 2.90149582 6.64474754 0.00081710 0.00227500 0.00110964 -Bi 2.86587910 4.11675154 1.57390047 -0.00081710 -0.00227500 0.00110964 -Bi 0.78943468 0.60762786 3.49694661 0.00081710 -0.00227500 -0.00110964 -Bi 4.44474846 0.60762786 1.57390047 0.00081710 -0.00227500 0.00110964 -Bi 6.52119288 4.11675154 3.49694661 -0.00081710 -0.00227500 -0.00110964 -Bi 4.44474846 2.90149582 8.56779368 0.00081710 0.00227500 -0.00110964 -Bi 6.52119288 6.41061950 6.64474754 -0.00081710 0.00227500 0.00110964 -Bi 6.98059454 5.26368552 0.00000000 0.00397970 0.00000000 0.00000000 -Bi 3.98534680 1.75456184 5.07084707 -0.00397970 -0.00000000 0.00000000 -Bi 0.33003302 1.75456184 0.00000000 -0.00397970 -0.00000000 0.00000000 -Bi 3.32528076 5.26368552 5.07084707 0.00397970 0.00000000 0.00000000 -Pt 1.85938743 6.71854384 1.10063750 0.00445159 -0.00149258 0.00225312 -Pt 1.79592635 3.20942016 3.97020958 -0.00445159 -0.00149258 -0.00225312 -Pt 1.85938743 3.80882720 9.04105665 0.00445159 0.00149258 -0.00225312 -Pt 1.79592635 0.29970352 6.17148457 -0.00445159 0.00149258 0.00225312 -Pt 5.45124013 0.29970352 9.04105665 -0.00445159 0.00149258 -0.00225312 -Pt 5.51470121 3.80882720 6.17148457 0.00445159 0.00149258 0.00225312 -Pt 5.45124013 3.20942016 1.10063750 -0.00445159 -0.00149258 0.00225312 -Pt 5.51470121 6.71854384 3.97020958 0.00445159 -0.00149258 -0.00225312 -5 -Lattice="3.65637376 0.0 -0.0 0.0 3.65637376 -0.0 -1.82818688 -1.82818688 11.9111021" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-20.59394466 dataset=Alexandria pbc="T T T" -Sm 1.82818869 1.82818503 2.17649055 -0.00000000 -0.00000000 -0.00423446 -Sm 0.00000002 0.00000002 4.66976985 -0.00000000 -0.00000000 -0.00834686 -Sm 1.82818686 1.82818686 7.24133225 0.00000000 0.00000000 0.00834686 -Sm -0.00000181 0.00000185 9.73461155 0.00000000 0.00000000 0.00423446 -Mg 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -8 -Lattice="4.54829501 0.0 -0.0 0.0 4.54829501 -0.0 -2.2741475 -2.2741475 11.85213541" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-37.98751355 dataset=Alexandria pbc="T T T" -Sm -0.00000227 2.27414978 10.44383505 0.00000000 0.00000000 0.00328731 -Sm 2.27414523 2.27414978 4.51776735 0.00000000 0.00000000 0.00328731 -Sm 0.00000228 -0.00000227 7.33436806 -0.00000000 -0.00000000 -0.00328731 -Sm 0.00000227 2.27414523 1.40830036 -0.00000000 -0.00000000 -0.00328731 -Pb 2.27414753 0.00000002 1.80394230 0.00000000 0.00000000 0.00238983 -Pb 2.27414753 2.27414753 7.73001000 0.00000000 0.00000000 0.00238983 -Pb -0.00000002 -0.00000002 4.12212541 -0.00000000 -0.00000000 -0.00238983 -Pb 2.27414749 -0.00000002 10.04819311 -0.00000000 -0.00000000 -0.00238983 -4 -Lattice="4.69416356 0.0 0.0 0.0 6.15551104 0.0 -2.34708179 -3.07775552 6.25090296" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-10.95834427 dataset=Alexandria pbc="T T T" -Rb 0.00000232 4.61663017 1.40628095 -0.00000000 -0.00000000 0.00163863 -Rb 2.34707945 -1.53887465 4.84462201 0.00000000 0.00000000 -0.00163863 -Bi 2.34707943 1.53888084 2.12280615 0.00000000 0.00000000 -0.00139023 -Bi 0.00000234 1.53887468 4.12809681 -0.00000000 -0.00000000 0.00139023 -7 -Lattice="8.25891656 0.0 0.0 0.0 8.25891656 0.0 0.0 0.0 12.33777359" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-8.38915435 dataset=Alexandria pbc="T T T" -Tl 0.00000000 0.00000000 6.16888679 -0.00000000 0.00000000 0.00000000 -Tl 4.12945828 4.12945828 0.00000000 -0.00000000 0.00000000 0.00000000 -Tl 4.12945828 0.00000000 8.88045800 0.00000000 0.00000000 0.05704674 -Tl 0.00000000 4.12945828 3.45731559 0.00000000 -0.00000000 -0.05704674 -Tl 4.12945828 0.00000000 3.45731559 -0.00000000 0.00000000 -0.05704674 -Tl 0.00000000 4.12945828 8.88045800 -0.00000000 -0.00000000 0.05704674 -Bi 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -10 -Lattice="7.57223946 -0.22039494 -0.0 -3.23387355 6.85050701 -0.0 -2.16918296 -3.31505603 6.4569678" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-41.44526146 dataset=Alexandria pbc="T T T" -Sm 2.16918295 3.31505604 0.00000000 -0.00000000 -0.00000000 -0.00000000 -Sm -1.61693678 3.42525351 3.22848390 0.00000000 -0.00000000 -0.00000000 -Er 3.41846166 1.50777415 2.03493045 -0.00318308 0.01040806 -0.00836236 -Er -2.15629843 0.42112821 4.42203089 0.01081183 0.00125059 0.00836236 -Er -0.36765799 1.61797161 1.19355345 -0.00318308 0.01040806 0.00836236 -Er -3.77323518 3.84638165 5.26342081 0.01081183 0.00125059 -0.00836236 -Er 0.53936165 3.00412530 5.26342081 -0.01081183 -0.00125059 -0.00836236 -Er -2.86621548 5.23253540 1.19355345 0.00318308 -0.01040806 0.00836236 -Er 0.91990417 5.12233793 2.03493045 0.00318308 -0.01040806 -0.00836236 -Er 2.15629839 -0.42112814 4.42203089 -0.01081183 -0.00125059 0.00836236 -16 -Lattice="6.98453269 0.01224803 0.0 -0.01270312 6.98453187 0.0 0.0 0.0 9.87155701" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-72.19765167 dataset=Alexandria pbc="T T T" -Er 3.49309526 0.00701495 2.46477981 -0.00763458 -0.00848641 0.00292768 -Er 3.48645511 3.49785155 2.46387706 -0.00735906 0.00733282 0.00559299 -Er 6.97729316 3.50368187 2.46477981 0.00845908 0.00766484 0.00292768 -Er 5.23115451 5.24989306 0.00000000 -0.00397007 -0.00340888 0.00000000 -Er 1.74065742 1.74690441 0.00000000 0.00339468 0.00398222 0.00000000 -Er 1.73611337 5.24195162 0.00000000 0.00095996 -0.00095654 0.00000000 -Er 3.49309526 0.00701495 7.40677720 -0.00763458 -0.00848641 -0.00292768 -Er 3.48645511 3.49785155 7.40767995 -0.00735906 0.00733282 -0.00559299 -Er 6.97729316 3.50368187 7.40677720 0.00845908 0.00766484 -0.00292768 -Er 5.23706226 1.75348702 4.93577851 -0.00375917 0.00374576 0.00000000 -Er 5.22935901 5.24807651 4.93577851 -0.00122063 -0.00179699 0.00000000 -Er 1.74246755 1.74870638 4.93577851 0.00179262 0.00122704 0.00000000 -Er 1.73473386 5.24332621 4.93577851 0.00444007 -0.00442424 0.00000000 -Tm 6.98407332 0.01270576 2.46531386 0.00516402 -0.00514561 0.00316658 -Tm 5.23572656 1.75481796 0.00000000 0.00110360 -0.00109966 0.00000000 -Tm 6.98407332 0.01270576 7.40624315 0.00516402 -0.00514561 -0.00316658 -10 -Lattice="7.25984546 0.31380714 0.0 2.83888209 5.6123691 0.0 3.62992273 0.15690357 7.43961037" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-31.43995353 dataset=Alexandria pbc="T T T" -Sn 4.33964322 1.55999584 6.27275443 -0.00000000 0.00000000 0.00277357 -Sn 9.38900706 4.52308397 1.16685594 0.00000000 -0.00000000 -0.00277357 -Cl 6.14144513 1.66831424 4.78391014 0.00885096 0.00484462 0.00314045 -Cl 9.79768684 1.76548459 4.78391014 -0.00885096 -0.00484462 0.00314045 -Cl 2.40828537 1.71035370 0.80471699 -0.00926840 0.00026581 0.00175817 -Cl 6.27100113 1.40963799 0.80471699 0.00926840 -0.00026581 0.00175817 -Cl 11.32036491 4.37272611 6.63489338 0.00926840 -0.00026581 -0.00175817 -Cl 7.45764915 4.67344182 6.63489338 -0.00926840 0.00026581 -0.00175817 -Cl 3.93096344 4.31759522 2.65570023 0.00885096 0.00484462 -0.00314045 -Cl 7.58720515 4.41476557 2.65570023 -0.00885096 -0.00484462 -0.00314045 -20 -Lattice="3.99503535 0.0 0.0 0.0 8.2878773 0.0 0.0 0.0 8.79599523" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-164.4058523 dataset=Alexandria pbc="T T T" -V 0.99875884 1.19048669 4.06647858 -0.00000000 0.01109630 0.01083942 -V 0.99875884 2.95345196 8.46447619 -0.00000000 -0.01109630 0.01083942 -V 2.99627651 7.09739061 4.72951665 -0.00000000 -0.01109630 -0.01083942 -V 2.99627651 5.33442534 0.33151904 -0.00000000 0.01109630 -0.01083942 -V 2.99627651 4.41538851 6.19159850 -0.00000000 0.00194828 -0.02393217 -V 2.99627651 8.01642744 1.79360089 -0.00000000 -0.00194828 -0.02393217 -V 0.99875884 3.87248879 2.60439673 -0.00000000 -0.00194828 0.02393217 -V 0.99875884 0.27144986 7.00239434 -0.00000000 0.00194828 0.02393217 -Rh 0.99875884 5.26759223 4.73525991 0.00000000 -0.01403886 -0.02880695 -Rh 0.99875884 7.16422372 0.33726229 -0.00000000 0.01403886 -0.02880695 -Rh 2.99627651 3.02028507 4.06073532 0.00000000 0.01403886 0.02880695 -Rh 2.99627651 1.12365358 8.45873294 -0.00000000 -0.01403886 0.02880695 -Rh 2.99627651 1.03189982 5.69858790 -0.00000000 0.04014157 0.04757144 -Rh 2.99627651 3.11203883 1.30059028 -0.00000000 -0.04014157 0.04757144 -Rh 0.99875884 7.25597748 3.09740733 -0.00000000 -0.04014157 -0.04757144 -Rh 0.99875884 5.17583847 7.49540495 -0.00000000 0.04014157 -0.04757144 -Rh 0.99875884 2.84942567 6.05182838 -0.00000000 -0.00867291 -0.04100590 -Rh 0.99875884 1.29451298 1.65383076 -0.00000000 0.00867291 -0.04100590 -Rh 2.99627651 5.43845163 2.74416685 0.00000000 0.00867291 0.04100590 -Rh 2.99627651 6.99336432 7.14216447 -0.00000000 -0.00867291 0.04100590 -9 -Lattice="3.81125981 0.00571951 0.00500989 1.90828197 6.72717021 -0.37882836 1.90828197 0.51044932 6.71846497" Properties=species:S:1:pos:R:3:forces:R:3 subset=3D-gopt energy=-18.25013673 dataset=Alexandria pbc="T T T" -Cd 3.81438471 4.82013893 4.21019207 0.00175956 0.00059637 0.00336154 -Cd 3.81438469 6.88057831 1.85790002 0.00175956 0.00341080 0.00014845 -Cd 3.81343906 4.49544045 -0.23131000 -0.00175956 -0.00059637 -0.00336154 -Cd 3.81343904 2.43500100 2.12098199 -0.00175956 -0.00341080 -0.00014845 -Ag 1.90828197 0.53366075 6.69196573 -0.00000000 -0.00217591 0.00248412 -Ag 5.71954178 2.56519774 4.38420960 0.00000000 0.00217591 -0.00248412 -Ag 1.90828197 4.65492993 1.98693606 0.00000000 -0.00000000 0.00000000 -Ag 3.81381035 2.73763468 6.57887063 -0.00152006 -0.00247101 -0.00216443 -Ag 3.81401340 0.36122375 4.49730478 0.00152006 0.00247101 0.00216443 +Lattice="0.0 2.81202095 2.81202095 2.81202095 0.0 2.81202095 2.81202095 2.81202095 0.0" Properties=species:S:1:pos:R:3:forces:R:3 subset=ideal energy=-20.83543565 stress="-0.037298138915646824 -0.0 0.0 -0.0 -0.037298138915646824 0.0 0.0 0.0 -0.037298138915646824" free_energy=-20.83543565 dataset=MAD index=359 pbc="T T T" +Ru 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 +Si 4.21803142 4.21803142 4.21803142 0.00000000 0.00000000 0.00000000 +Si 1.40601047 1.40601047 1.40601047 -0.00000000 -0.00000000 -0.00000000 12 -Lattice="5.5129436891 0.0021726537 -0.0013913496 0.0033364487 6.8263947595 -1.394121043 -0.0020803553 0.2083432809 6.9595512273" Properties=species:S:1:pos:R:3 material_id=wbm-1-49746 energy=-55.981 dataset=MatBench pbc="T T T" +Lattice="5.5129436891 0.0021726537 -0.0013913496 0.0033364487 6.8263947595 -1.394121043 -0.0020803553 0.2083432809 6.9595512273" Properties=species:S:1:pos:R:3 material_id=wbm-1-49746 energy=-55.981 dataset=MatBench index=0 pbc="T T T" Cs 4.13557790 4.64811901 1.35603363 Cs 1.37804329 2.39039931 4.20595869 Ni -0.00915398 6.01810545 4.76093239 @@ -54399,18 +14443,8 @@ S 4.13432974 4.37755164 4.85636968 S 1.38028245 2.64997402 0.70435770 S 1.38217811 5.74581037 3.15328394 S 4.13397534 1.29940853 2.41830748 -8 -Lattice="3.8038085014 -0.0009332295 -0.6105930546 -0.0009046252 3.8528091251000003 0.0002528774 0.0373007031 0.0007953809 12.3577199577" Properties=species:S:1:pos:R:3 material_id=wbm-3-68085 energy=-30.739 dataset=MatBench pbc="T T T" -Yb 0.67785441 0.96808106 4.24115408 -Yb 3.15112021 2.89383259 7.50596239 -Se 3.53795047 0.96613633 9.81859929 -Se 0.32142657 2.88791871 1.92884002 -Se 2.20565431 0.95855919 1.63116213 -Se 1.62450840 2.88195773 10.11891716 -Se 1.14010515 0.96274706 7.09407437 -Se 2.70219879 2.89145239 4.65080968 6 -Lattice="4.129400665 -9.54693e-05 -0.0002085993 2.0646176698 3.5782281677 0.0005409659 -0.0004498301 0.0016307117 9.3115213718" Properties=species:S:1:pos:R:3 material_id=wbm-5-5409 energy=-28.821 dataset=MatBench pbc="T T T" +Lattice="4.129400665 -9.54693e-05 -0.0002085993 2.0646176698 3.5782281677 0.0005409659 -0.0004498301 0.0016307117 9.3115213718" Properties=species:S:1:pos:R:3 material_id=wbm-5-5409 energy=-28.821 dataset=MatBench index=1 pbc="T T T" Cs 0.00033382 0.00133511 4.65410903 Y 0.00076315 0.00003611 -0.00048471 Cu 4.12838575 2.38669103 7.49555934 @@ -54418,25 +14452,25 @@ Cu 2.06465182 1.19261389 1.82122405 As 4.12927160 2.38599565 1.82767811 As 2.06350595 1.19367039 7.48138233 4 -Lattice="4.1704062897 0.0006998221 2.406596022 1.3908079042 3.9308762164 2.4065842075 -0.00039016800000000004 -0.00030553840000000003 4.8138653017" Properties=species:S:1:pos:R:3 material_id=wbm-1-60393 energy=-18.557 dataset=MatBench pbc="T T T" +Lattice="4.1704062897 0.0006998221 2.406596022 1.3908079042 3.9308762164 2.4065842075 -0.00039016800000000004 -0.00030553840000000003 4.8138653017" Properties=species:S:1:pos:R:3 material_id=wbm-1-60393 energy=-18.557 dataset=MatBench index=2 pbc="T T T" Y 1.38958216 0.98365624 2.40451854 Zr 4.17246798 2.94604406 7.22128120 Zn -0.00037902 0.00065846 0.00036236 Zn 2.77956909 1.96654699 4.81440378 4 -Lattice="4.3004235896 0.0009250204000000001 2.4814301244 1.4343141059 4.0523401038 2.4814866624 0.0015555061000000002 0.0011689757 4.960166536" Properties=species:S:1:pos:R:3 material_id=wbm-1-28792 energy=-13.344 dataset=MatBench pbc="T T T" +Lattice="4.3004235896 0.0009250204000000001 2.4814301244 1.4343141059 4.0523401038 2.4814866624 0.0015555061000000002 0.0011689757 4.960166536" Properties=species:S:1:pos:R:3 material_id=wbm-1-28792 energy=-13.344 dataset=MatBench index=3 pbc="T T T" Mg 4.30250022 3.03898310 7.44259422 Ti 1.43339967 1.01454461 2.47969713 Tl 0.00021959 0.00016269 0.00057077 Tl 2.86833178 2.02795670 4.96176286 4 -Lattice="3.9629938503 -0.000246746 1.0880159348 2.1308007795 3.5129252068 -0.0003042241 0.029819398400000002 -0.0211091833 7.6487340821" Properties=species:S:1:pos:R:3 material_id=wbm-2-44711 energy=-15.054 dataset=MatBench pbc="T T T" +Lattice="3.9629938503 -0.000246746 1.0880159348 2.1308007795 3.5129252068 -0.0003042241 0.029819398400000002 -0.0211091833 7.6487340821" Properties=species:S:1:pos:R:3 material_id=wbm-2-44711 energy=-15.054 dataset=MatBench index=4 pbc="T T T" In -0.00092237 0.00035962 0.00444999 Sb 1.08193960 1.74397421 3.82575228 Se 3.52888367 2.66480143 2.66492532 Se 2.59402322 0.82834202 6.06553314 8 -Lattice="5.5859189824 0.0870105349 -2.5397607756 -3.2966578514 5.0724998982 -1.0545906495 0.0581448555 -0.0882389655 6.1351251048" Properties=species:S:1:pos:R:3 material_id=wbm-1-50079 energy=-34.338 dataset=MatBench pbc="T T T" +Lattice="5.5859189824 0.0870105349 -2.5397607756 -3.2966578514 5.0724998982 -1.0545906495 0.0581448555 -0.0882389655 6.1351251048" Properties=species:S:1:pos:R:3 material_id=wbm-1-50079 energy=-34.338 dataset=MatBench index=5 pbc="T T T" Sr -0.00164348 0.00033420 0.00316328 Ag 2.01555947 1.24178841 3.06627818 Ag 0.33258714 3.82737470 -0.52446962 @@ -54446,7 +14480,7 @@ S -1.48160804 2.28178471 4.74885097 S -2.78923805 4.29146462 1.94727438 S 2.93717878 0.78041958 -0.80816180 9 -Lattice="5.4181410535 0.0068667749 0.0035019902 -2.7031179209 4.7036916709 -0.0006558531 0.0038285556 0.0014287552000000002 5.8958266561" Properties=species:S:1:pos:R:3 material_id=wbm-2-35624 energy=-48.046 dataset=MatBench pbc="T T T" +Lattice="5.4181410535 0.0068667749 0.0035019902 -2.7031179209 4.7036916709 -0.0006558531 0.0038285556 0.0014287552000000002 5.8958266561" Properties=species:S:1:pos:R:3 material_id=wbm-2-35624 energy=-48.046 dataset=MatBench index=6 pbc="T T T" K -0.00710032 0.00461531 0.27702401 Cr 2.71458012 1.57371339 3.28365727 I 0.00739179 3.14437962 2.72835678 @@ -54457,31 +14491,13 @@ O -2.23913301 2.96878603 3.97452550 O 1.25821235 1.26935885 3.95679790 O 0.99326959 5.16114459 3.95993147 4 -Lattice="4.2854429537 -0.00039946000000000003 2.474651503 1.4288687655 4.0396684634 2.4738850845 0.00014683950000000002 -6.60763e-05 4.9470161255" Properties=species:S:1:pos:R:3 material_id=wbm-3-29523 energy=-19.619 dataset=MatBench pbc="T T T" -Gd 4.28404218 3.02866990 7.42222427 -Hg 2.85710132 2.01869158 4.94828481 -Hg 5.71514489 4.03844818 9.89537969 -Au 1.42985373 1.01219764 2.47300043 -4 -Lattice="4.7129035137 0.0008189151000000001 2.7194952612 1.5715026749 4.4430121161 2.7199061669 -0.00011589300000000001 0.00042131030000000004 5.4391912536" Properties=species:S:1:pos:R:3 material_id=wbm-3-36836 energy=-9.13 dataset=MatBench pbc="T T T" +Lattice="4.7129035137 0.0008189151000000001 2.7194952612 1.5715026749 4.4430121161 2.7199061669 -0.00011589300000000001 0.00042131030000000004 5.4391912536" Properties=species:S:1:pos:R:3 material_id=wbm-3-36836 energy=-9.13 dataset=MatBench index=7 pbc="T T T" Sr 0.00041195 0.00037400 0.00154564 Sr 3.14241294 2.22248919 5.43988413 Li 1.57089467 1.10978412 2.71972027 Cu 4.71271588 3.33373121 8.15673898 10 -Lattice="4.3481936476 -0.0008419914000000001 -0.0017720219 -0.0008421676 4.3476208179 0.0007648567 -0.0039315049000000005 0.0016542680000000002 10.178146792" Properties=species:S:1:pos:R:3 material_id=wbm-1-3275 energy=-58.672 dataset=MatBench pbc="T T T" -La 3.24310467 3.27164971 7.54409769 -La 1.07235453 1.10408673 2.63922384 -As 1.08092037 1.08837711 6.43016837 -As 3.27276087 3.24867517 3.74574309 -As 3.26453297 1.08472893 -0.00131448 -As 1.08941113 3.25731340 -0.00168010 -Pd 1.08409138 1.08524208 8.95710060 -Pd 3.26169755 3.26128222 1.22048056 -Pd 3.25422098 1.07532120 5.08596900 -Pd 1.09793696 3.26383460 5.08776277 -10 -Lattice="5.6367573666 0.0031839992 -2.4283172915 -1.3714552511 5.9303510711000005 -3.1858428705 -0.18848883190000001 -0.0930007109 7.3103273252" Properties=species:S:1:pos:R:3 material_id=wbm-1-43939 energy=-50.028 dataset=MatBench pbc="T T T" +Lattice="5.6367573666 0.0031839992 -2.4283172915 -1.3714552511 5.9303510711000005 -3.1858428705 -0.18848883190000001 -0.0930007109 7.3103273252" Properties=species:S:1:pos:R:3 material_id=wbm-1-43939 energy=-50.028 dataset=MatBench index=8 pbc="T T T" Sr 4.65520263 1.14373978 3.03782455 Sr -0.57783727 4.69642312 -1.34067804 Sr 2.78179211 2.35669528 -1.29708811 @@ -54492,34 +14508,14 @@ Cl 3.57729007 0.07064587 0.54218145 Cl 0.39565861 1.63640397 0.91791230 O 3.35256895 2.87326960 3.89644850 O 0.72209779 2.96675084 -2.20097227 -10 -Lattice="4.138591212 0.0008963852 9.05527e-05 0.0015404649000000002 7.0602366822 0.0018294105 0.0001515884 0.0018299705000000002 7.0698406442" Properties=species:S:1:pos:R:3 material_id=wbm-3-68574 energy=-50.568 dataset=MatBench pbc="T T T" -Dy 2.06914649 5.84916440 2.32807310 -Dy 2.06938182 4.74368256 5.85838729 -Dy 2.06860567 2.32180715 1.21277072 -Dy 2.06756846 1.20902192 4.74928167 -Tl 0.01190299 0.00116819 0.00176354 -Tl 0.01926520 3.53302743 3.53477581 -Si -0.00670025 0.83823048 2.69789123 -Si -0.00488198 2.69418565 6.22865174 -Si -0.00472259 4.36786697 0.83443105 -Si -0.00476916 6.22293793 4.37667022 -6 -Lattice="3.82612135 0.0030667765 0.0016628454 0.0030666372 3.8204586718 0.0014595981000000001 0.0030202028000000003 0.0026277559 6.6598882096" Properties=species:S:1:pos:R:3 material_id=wbm-3-71289 energy=-41.812 dataset=MatBench pbc="T T T" -Dy 0.96001910 0.95922147 4.40408001 -Dy 2.87167941 2.86667579 2.25927102 -Mn 2.87473879 0.95758862 0.00335542 -Mn 0.95559438 2.86702816 -0.00010492 -Si 0.95980366 0.95478032 1.35709103 -Si 2.87176903 2.87053749 5.30545120 4 -Lattice="4.1604714403 0.0003287113 2.4013246271 1.387939896 3.9222929599 2.4010570806000002 0.0006871121000000001 0.0001929118 4.8043007205" Properties=species:S:1:pos:R:3 material_id=wbm-1-26317 energy=-17.73 dataset=MatBench pbc="T T T" +Lattice="4.1604714403 0.0003287113 2.4013246271 1.387939896 3.9222929599 2.4010570806000002 0.0006871121000000001 0.0001929118 4.8043007205" Properties=species:S:1:pos:R:3 material_id=wbm-1-26317 energy=-17.73 dataset=MatBench index=9 pbc="T T T" Li 4.16082359 2.94234791 7.20571058 Sc 5.54848780 3.92272249 4.80257390 Sc 2.77459631 1.96153157 4.80354974 Ag 1.38814716 0.98024159 2.40057834 10 -Lattice="5.1229033274 -0.0018259719 2.4991631005 1.9504348835 4.7308201314 2.4982798006 -0.24775301760000001 -0.1665808717 7.0009667132" Properties=species:S:1:pos:R:3 material_id=wbm-2-42730 energy=-75.034 dataset=MatBench pbc="T T T" +Lattice="5.1229033274 -0.0018259719 2.4991631005 1.9504348835 4.7308201314 2.4982798006 -0.24775301760000001 -0.1665808717 7.0009667132" Properties=species:S:1:pos:R:3 material_id=wbm-2-42730 energy=-75.034 dataset=MatBench index=10 pbc="T T T" Nb 2.09458120 1.40520590 8.69547266 Nb 3.41210217 2.28305255 5.99860526 Nb -0.24794760 -0.17171844 7.00118381 @@ -54531,13 +14527,13 @@ S 3.38263792 1.08950608 3.87166412 S 5.77310490 2.70350450 5.57088473 S 1.05003142 1.85579371 6.43037053 4 -Lattice="2.9425810648 -0.4118961432 2.467330017 0.8987629046000001 2.8342990997 2.4689536208 -0.65875583 -0.4098999191 3.7896279935" Properties=species:S:1:pos:R:3 material_id=wbm-5-16261 energy=-32.604 dataset=MatBench pbc="T T T" +Lattice="2.9425810648 -0.4118961432 2.467330017 0.8987629046000001 2.8342990997 2.4689536208 -0.65875583 -0.4098999191 3.7896279935" Properties=species:S:1:pos:R:3 material_id=wbm-5-16261 energy=-32.604 dataset=MatBench index=11 pbc="T T T" Cr 0.79645847 0.50527235 2.17931982 Fe 1.57922644 0.99740523 4.33379897 Fe 0.00924773 0.00551257 0.02796423 P 2.38894524 1.51056844 6.54777817 10 -Lattice="4.1699748399 0.0011840151 -0.0003801707 -2.0839617949 3.6133476542 -0.0003445708 -0.0011324055000000001 -0.0019628803000000003 12.1345217931" Properties=species:S:1:pos:R:3 material_id=wbm-4-33452 energy=-65.309 dataset=MatBench pbc="T T T" +Lattice="4.1699748399 0.0011840151 -0.0003801707 -2.0839617949 3.6133476542 -0.0003445708 -0.0011324055000000001 -0.0019628803000000003 12.1345217931" Properties=species:S:1:pos:R:3 material_id=wbm-4-33452 energy=-65.309 dataset=MatBench index=12 pbc="T T T" Sc -0.00130431 2.40789539 7.40650656 Sc 2.08476604 1.20530667 1.33598012 Sc 2.08643220 1.20460621 4.72786995 @@ -54549,7 +14545,7 @@ As 0.00263215 2.40828186 3.04009823 Pd 0.00011817 -0.00009856 3.01583740 Pd -0.00238634 -0.00077889 9.09703051 8 -Lattice="3.3735467413 0.0001690102 0.00010316640000000001 0.0002395979 4.8720371418 0.0100280252 0.00015317610000000002 0.1919999453 4.8681687834" Properties=species:S:1:pos:R:3 material_id=wbm-3-26641 energy=-57.524 dataset=MatBench pbc="T T T" +Lattice="3.3735467413 0.0001690102 0.00010316640000000001 0.0002395979 4.8720371418 0.0100280252 0.00015317610000000002 0.1919999453 4.8681687834" Properties=species:S:1:pos:R:3 material_id=wbm-3-26641 energy=-57.524 dataset=MatBench index=13 pbc="T T T" Fe 0.00043589 0.22090520 4.83827964 Fe 0.00047913 2.56091931 2.40921401 Fe 1.68727155 3.73119936 1.19453800 @@ -54559,7 +14555,7 @@ Ni -0.00000744 2.65750990 4.84245617 Ni 1.68678763 3.82763073 3.62792577 Ni 1.68659135 1.29562704 1.18884191 8 -Lattice="4.4867089855 0.0018236379 0.000212241 -2.2481811656 6.0071320273 -0.0014168289 0.0003559793 -0.0017547141000000001 7.5095509549" Properties=species:S:1:pos:R:3 material_id=wbm-5-10738 energy=-29.867 dataset=MatBench pbc="T T T" +Lattice="4.4867089855 0.0018236379 0.000212241 -2.2481811656 6.0071320273 -0.0014168289 0.0003559793 -0.0017547141000000001 7.5095509549" Properties=species:S:1:pos:R:3 material_id=wbm-5-10738 energy=-29.867 dataset=MatBench index=14 pbc="T T T" K 2.24248980 0.63049691 1.87622393 K -0.00180896 5.37771284 5.62922612 Fe -0.00334802 3.43169665 1.87783612 @@ -54569,7 +14565,7 @@ Pb 2.23955201 4.12307367 0.34982122 Pb 2.24047057 4.11772863 3.40293639 Pb -0.00155968 1.88570390 4.10522645 10 -Lattice="4.3730928118 0.0003589868 0.0011265383 0.0006987072 7.919059365 -0.0017340295000000002 0.0022375826 -0.0017339509 7.9249462717" Properties=species:S:1:pos:R:3 material_id=wbm-2-39457 energy=-41.014 dataset=MatBench pbc="T T T" +Lattice="4.3730928118 0.0003589868 0.0011265383 0.0006987072 7.919059365 -0.0017340295000000002 0.0022375826 -0.0017339509 7.9249462717" Properties=species:S:1:pos:R:3 material_id=wbm-2-39457 energy=-41.014 dataset=MatBench index=15 pbc="T T T" Ba 2.18814382 1.39775448 5.35719490 Ba 2.18843381 2.56178686 1.40285566 Ba 2.19017848 5.35748586 6.53221113 @@ -54580,44 +14576,20 @@ Pd 0.00090103 6.93346548 4.91797774 Pd 0.00052547 4.91409293 0.98401813 Pb 0.00162024 0.01239340 -0.00758659 Pb 0.00273773 3.97342766 3.96174037 -11 -Lattice="3.7583497727 0.0008047755 -0.6062247144 -0.1107759556 4.1257833633 -0.6817350954 0.12195433060000001 -0.0148429223 12.6927237116" Properties=species:S:1:pos:R:3 material_id=wbm-2-20163 energy=-71.398 dataset=MatBench pbc="T T T" -Er 3.25166376 1.44721028 8.21222426 -Er 0.51057842 2.66411918 3.18920464 -Er 3.64570564 4.12771790 -1.28654785 -Ge 1.74969502 1.84233525 10.82454130 -Ge 2.02242383 2.27296652 0.58006233 -Ge 1.13336244 3.31432887 7.03895057 -Ge 2.63134605 0.79263446 4.36852191 -Rh 1.52187735 3.71543318 9.36031600 -Rh 0.98440560 1.03702540 6.11372269 -Rh 2.77983776 3.06997800 5.29220625 -Rh 2.26400874 0.40121028 2.04276778 -9 -Lattice="4.5487000359 -0.0001338455 -0.0006322045 0.0011923645 5.3286519539 -3.0747817813 -0.0016613926 0.0021223531 6.1532397619" Properties=species:S:1:pos:R:3 material_id=wbm-3-42481 energy=-60.44 dataset=MatBench pbc="T T T" -Er 2.27204849 2.98090946 -1.72059334 -Er 2.27217360 0.00165269 3.44223593 -Er 2.27179124 2.34840305 1.35526838 -Mn 0.00293836 1.06880032 -0.61761516 -Mn 0.00086077 4.26297465 2.46323172 -Mn 0.00244244 -0.00290616 1.23299686 -Pd -0.00066503 1.77594243 3.07649637 -Pd 0.00034081 3.55324121 0.00082645 -Pd 2.27406233 0.00303759 0.00126230 5 -Lattice="4.7025300931 -0.0007093378 -0.0036170922 0.0031825177 4.70037799 -0.00363972 0.000629622 0.0007392674000000001 4.7070690739" Properties=species:S:1:pos:R:3 material_id=wbm-1-10106 energy=-17.77 dataset=MatBench pbc="T T T" +Lattice="4.7025300931 -0.0007093378 -0.0036170922 0.0031825177 4.70037799 -0.00363972 0.000629622 0.0007392674000000001 4.7070690739" Properties=species:S:1:pos:R:3 material_id=wbm-1-10106 energy=-17.77 dataset=MatBench index=16 pbc="T T T" K 0.00026998 0.03601212 0.00809976 Ni 2.35471811 2.41412902 2.36040069 Cl 0.00048167 2.41218751 2.36625993 Cl 2.34968019 0.06471433 2.35532852 Cl 2.35457006 2.40561777 0.00648650 3 -Lattice="3.669376432 0.0003884898 2.1186918933 1.2239468304 3.4584028086 2.1179036792 0.0010896563000000001 -0.00019485340000000001 4.2354962934" Properties=species:S:1:pos:R:3 material_id=wbm-1-45456 energy=-11.308 dataset=MatBench pbc="T T T" +Lattice="3.669376432 0.0003884898 2.1186918933 1.2239468304 3.4584028086 2.1179036792 0.0010896563000000001 -0.00019485340000000001 4.2354962934" Properties=species:S:1:pos:R:3 material_id=wbm-1-45456 energy=-11.308 dataset=MatBench index=17 pbc="T T T" P -0.00367372 -0.00141743 -0.00150422 Au 1.22492834 0.86502977 2.11909528 Au 3.67315830 2.59498410 6.35450081 11 -Lattice="5.3885294658 0.0003721906 -3.1743826835 -1.8710910907 5.0540741084 -3.1737068613 0.009446921700000001 0.0144634162 6.1752369735" Properties=species:S:1:pos:R:3 material_id=wbm-4-5956 energy=-56.088 dataset=MatBench pbc="T T T" +Lattice="5.3885294658 0.0003721906 -3.1743826835 -1.8710910907 5.0540741084 -3.1737068613 0.009446921700000001 0.0144634162 6.1752369735" Properties=species:S:1:pos:R:3 material_id=wbm-4-5956 energy=-56.088 dataset=MatBench index=18 pbc="T T T" Ca 3.52804285 5.06879159 -0.17205403 Ni 2.69461810 1.23032548 2.47079929 Ni 1.47141869 2.11287881 -1.55977905 @@ -54630,23 +14602,15 @@ Ge 0.83141139 5.06762025 1.41267519 Ge 1.72240176 2.47938721 0.66680348 Ge 4.46319485 2.54090214 1.41505552 6 -Lattice="4.0402992473 -0.00022758390000000001 -0.0001703913 -0.0003288259 4.0095541953 2.3158822503 -0.0002060501 0.00034668160000000004 4.6307938839" Properties=species:S:1:pos:R:3 material_id=wbm-5-19198 energy=-39.829 dataset=MatBench pbc="T T T" +Lattice="4.0402992473 -0.00022758390000000001 -0.0001703913 -0.0003288259 4.0095541953 2.3158822503 -0.0002060501 0.00034668160000000004 4.6307938839" Properties=species:S:1:pos:R:3 material_id=wbm-5-19198 energy=-39.829 dataset=MatBench index=19 pbc="T T T" Sc 0.00187031 0.00082866 0.00017607 Fe 2.01964672 2.00433506 1.15664861 Fe 2.01973729 -0.00018754 2.31593026 Fe 2.01942149 2.00369513 3.47343361 Cu -0.00061101 2.67373463 4.63155735 Cu -0.00068568 1.33705444 2.31535078 -6 -Lattice="4.0436252063 0.0009600027000000001 2.3348604804 1.3484486938 3.8131813491 2.3354345337 -0.0006821290000000001 0.0002206535 4.6709025903" Properties=species:S:1:pos:R:3 material_id=wbm-3-16483 energy=-39.07 dataset=MatBench pbc="T T T" -Dy -0.00133980 -0.00026346 0.00007204 -Co 1.35883636 2.38020485 4.67053029 -Co 3.36513588 2.37930455 3.50953520 -Co 2.69679223 0.49017160 4.67144722 -Co 3.36504268 2.38229725 5.82708397 -Ni 1.34616412 0.95059973 2.33902589 12 -Lattice="6.6207486623000005 -0.0001499335 -2.9634953853 -1.6242098366 7.0758738322 -3.6269242446 -0.02129657 -0.1339658352 8.830761496000001" Properties=species:S:1:pos:R:3 material_id=wbm-2-23063 energy=-36.916 dataset=MatBench pbc="T T T" +Lattice="6.6207486623000005 -0.0001499335 -2.9634953853 -1.6242098366 7.0758738322 -3.6269242446 -0.02129657 -0.1339658352 8.830761496000001" Properties=species:S:1:pos:R:3 material_id=wbm-2-23063 energy=-36.916 dataset=MatBench index=20 pbc="T T T" K 2.09185879 5.30748436 -4.20121199 K 2.90456387 1.76975801 -2.38821065 K 4.23863778 3.60380521 0.60012465 @@ -54660,7 +14624,7 @@ Se 2.26397171 0.82673172 0.59309661 Se 2.70507371 6.11397220 1.63955892 Se 4.74518973 4.36764392 -2.68881661 11 -Lattice="3.3579016314 -0.0009503775 0.0017320417000000002 -0.0042929196 7.5723369302 -4.3716589468 0.004406098000000001 -2.5184200000000002e-05 8.7432744743" Properties=species:S:1:pos:R:3 material_id=wbm-3-44144 energy=-51.569 dataset=MatBench pbc="T T T" +Lattice="3.3579016314 -0.0009503775 0.0017320417000000002 -0.0042929196 7.5723369302 -4.3716589468 0.004406098000000001 -2.5184200000000002e-05 8.7432744743" Properties=species:S:1:pos:R:3 material_id=wbm-3-44144 energy=-51.569 dataset=MatBench index=21 pbc="T T T" K 1.68426991 2.52609757 4.37375765 K 1.68150458 5.04788431 0.00045814 K 1.67991421 -0.00014017 2.31068204 @@ -54673,29 +14637,15 @@ N 1.68130098 -0.00151062 5.57611635 N 1.67973748 2.74082496 1.58292038 N 1.67606253 4.83125037 -2.78788402 6 -Lattice="4.2185270105 -0.000139204 2.08962e-05 -2.1093839779 3.6548267753 1.40482e-05 -4.60973e-05 0.0001330062 8.2561753248" Properties=species:S:1:pos:R:3 material_id=wbm-1-54433 energy=-25.137 dataset=MatBench pbc="T T T" +Lattice="4.2185270105 -0.000139204 2.08962e-05 -2.1093839779 3.6548267753 1.40482e-05 -4.60973e-05 0.0001330062 8.2561753248" Properties=species:S:1:pos:R:3 material_id=wbm-1-54433 energy=-25.137 dataset=MatBench index=22 pbc="T T T" Ca -0.00030385 -0.00021275 4.10378955 Ca -0.00112987 -0.00004967 -0.02380662 Si 0.00100320 2.43834734 6.16238591 Si 2.10862728 1.21776236 2.03257600 Au 2.10952163 1.21820653 6.17250714 Au 0.00045326 2.43565146 2.04444504 -12 -Lattice="3.9550670375 0.0001585001 -1.0562990562 -4.67109e-05 7.099491967 -0.001244506 0.0136858757 -0.001473347 7.9783646147" Properties=species:S:1:pos:R:3 material_id=wbm-3-2428 energy=-67.587 dataset=MatBench pbc="T T T" -Ce 1.48754243 5.32402851 5.56126903 -Ce 2.47939694 1.77406903 1.36100584 -Al 3.23190493 0.41880425 4.15713387 -Al 0.73832804 6.68092102 2.76364961 -Al 0.73749249 3.96758610 2.76233735 -Al 3.23029949 3.13081519 4.15450379 -Al 0.00108716 3.54884722 -0.00031745 -Al 0.00127185 0.00265441 0.00039092 -Al 1.69882886 1.77244490 6.36377288 -Al 2.26510089 5.32139882 0.56026004 -Ir 1.06642130 1.77493642 3.97747798 -Ir 2.90583326 5.32412574 2.94199915 6 -Lattice="4.3398022436 0.00033009770000000003 -0.00030544620000000003 0.00047857400000000006 4.0228004118 -2.3217147798 -0.0003337204 -9.65254e-05 4.6439731925" Properties=species:S:1:pos:R:3 material_id=wbm-5-22759 energy=-15.966 dataset=MatBench pbc="T T T" +Lattice="4.3398022436 0.00033009770000000003 -0.00030544620000000003 0.00047857400000000006 4.0228004118 -2.3217147798 -0.0003337204 -9.65254e-05 4.6439731925" Properties=species:S:1:pos:R:3 material_id=wbm-5-22759 energy=-15.966 dataset=MatBench index=23 pbc="T T T" Zn 0.00088365 2.65182718 1.53017393 Zn 2.17066594 2.68250608 -1.54924331 Zn -0.00002133 0.02980074 1.53084553 @@ -54703,7 +14653,7 @@ Zn 2.16874556 -0.00001075 3.09548591 Zn -0.00029809 1.34127931 -0.73888452 Ir 2.17001731 1.33978701 0.77526466 10 -Lattice="4.8180512417 -6.4071e-05 2.7822022615 1.6060845636 4.5426244665999995 2.781980746 0.00035049260000000003 -2.34652e-05 5.5637974385" Properties=species:S:1:pos:R:3 material_id=wbm-1-42683 energy=-61.817 dataset=MatBench pbc="T T T" +Lattice="4.8180512417 -6.4071e-05 2.7822022615 1.6060845636 4.5426244665999995 2.781980746 0.00035049260000000003 -2.34652e-05 5.5637974385" Properties=species:S:1:pos:R:3 material_id=wbm-1-42683 energy=-61.817 dataset=MatBench index=24 pbc="T T T" Ni 3.21221376 2.27287468 5.56477857 Pb 4.81806896 3.40473816 8.34620102 Pb 1.60906666 1.13674013 2.78293169 @@ -54715,7 +14665,7 @@ O 4.85043395 3.43034802 5.56408008 O 4.03050779 1.11285982 4.14356418 O 1.57390827 1.11131779 5.56198107 8 -Lattice="4.6063093066 -0.0001740299 0.0002284117 -0.0002460945 6.5153403945 0.0002655902 0.00022840340000000002 0.00018780510000000002 4.6062221105" Properties=species:S:1:pos:R:3 material_id=wbm-4-40248 energy=-64.672 dataset=MatBench pbc="T T T" +Lattice="4.6063093066 -0.0001740299 0.0002284117 -0.0002460945 6.5153403945 0.0002655902 0.00022840340000000002 0.00018780510000000002 4.6062221105" Properties=species:S:1:pos:R:3 material_id=wbm-4-40248 energy=-64.672 dataset=MatBench index=25 pbc="T T T" Zr 3.45389439 5.70211470 0.00014614 Zr 1.15097878 2.44462555 2.30301012 Zr 1.14993147 0.81521335 -0.00122486 @@ -54725,7 +14675,7 @@ Pt 1.15242715 5.69969260 2.30376128 Pt 1.15264809 4.07116305 0.00143509 Pt 3.45603738 0.81349988 2.30452755 12 -Lattice="4.4600353571 0.0009878875 -1.1950830252 0.001229992 7.4076245996 -0.0014217881 0.1069414061 -0.0017567603 9.34059039" Properties=species:S:1:pos:R:3 material_id=wbm-2-40098 energy=-52.026 dataset=MatBench pbc="T T T" +Lattice="4.4600353571 0.0009878875 -1.1950830252 0.001229992 7.4076245996 -0.0014217881 0.1069414061 -0.0017567603 9.34059039" Properties=species:S:1:pos:R:3 material_id=wbm-2-40098 energy=-52.026 dataset=MatBench index=26 pbc="T T T" Ba 4.01135332 1.84931725 6.06624533 Ba 0.55392575 5.55353936 2.07612165 Sn 3.11062698 0.34970515 2.69967371 @@ -54738,49 +14688,15 @@ Sn 2.22995129 0.00321212 -0.59845752 Sn 2.23164770 3.69986805 -0.59482979 Pd 1.01901936 1.85380857 3.80897408 Pd 3.54959933 5.56025011 4.33614235 -4 -Lattice="3.9618257784 0.0001317849 2.2873355063 1.3206701465 3.7354881452 2.2874440960999998 -6.99718e-05 8.351720000000001e-05 4.5747922074" Properties=species:S:1:pos:R:3 material_id=wbm-2-40591 energy=-31.844 dataset=MatBench pbc="T T T" -Gd 3.96204621 2.80136018 6.86178968 -Cd 1.32023570 0.93372303 2.28717918 -Rh -0.00010227 0.00023143 0.00033153 -Rh 2.64148042 1.86823307 4.57505733 -6 -Lattice="4.2165398164 0.0010763873 0.0002982837 0.0010763052000000001 4.2210163953 -0.00043808030000000003 0.0005790022 -0.0009284589 8.6574867177" Properties=species:S:1:pos:R:3 material_id=wbm-3-68209 energy=-30.734 dataset=MatBench pbc="T T T" -Ho 3.16273427 3.16663647 5.87745396 -Ho 1.05289040 1.05455227 2.77877953 -Bi 3.16054509 1.05416091 0.00546297 -Bi 1.05269878 3.16431156 -0.00467922 -Se 3.16520298 3.16817750 3.08051088 -Se 1.05993485 1.05658271 5.57702593 -6 -Lattice="4.245563484 0.0006488688 -1.1069833134 -0.9053416072 6.9352491778 -3.4799361329 0.0362106111 0.0293686291 8.7433778552" Properties=species:S:1:pos:R:3 material_id=wbm-3-34440 energy=-16.549 dataset=MatBench pbc="T T T" -Yb 1.71021580 3.48194591 6.44929989 -In -0.86421708 6.94366267 5.25942207 -I 1.75870072 6.48747580 -1.98003511 -I 0.08297150 3.15145609 0.28640722 -I 1.63206344 0.44122950 6.12851657 -I 3.30577677 3.76924998 3.87110685 5 -Lattice="4.1540750332 0.0003434058 -1.6444191032000002 -0.6503161268000001 4.1044502472 -1.6445096405 0.014089641100000001 0.0163583811 6.1074455338" Properties=species:S:1:pos:R:3 material_id=wbm-1-59989 energy=-34.298 dataset=MatBench pbc="T T T" +Lattice="4.1540750332 0.0003434058 -1.6444191032000002 -0.6503161268000001 4.1044502472 -1.6445096405 0.014089641100000001 0.0163583811 6.1074455338" Properties=species:S:1:pos:R:3 material_id=wbm-1-59989 energy=-34.298 dataset=MatBench index=27 pbc="T T T" Y 0.00286533 0.00063921 0.00618002 Sn 2.21417471 2.59477172 -0.47614574 Sn 1.30292670 1.52698454 3.29251133 Ru 0.55692146 3.08660309 1.40776094 Ru 2.95880887 1.03330552 1.40672706 10 -Lattice="4.0399032861 0.0005431645 -0.0005216198 0.000544681 4.0413518285 -0.0092462099 -0.0011953754 0.0058903705 9.524326519" Properties=species:S:1:pos:R:3 material_id=wbm-3-68943 energy=-62.501 dataset=MatBench pbc="T T T" -La 1.02462808 1.02103527 7.18117158 -La 3.04436576 3.03348019 2.33620977 -Si 1.02627886 3.03234667 4.75553498 -Si 3.04776128 3.04337431 8.38232896 -Si 3.05000991 1.01411952 4.76107993 -Si 1.02714440 1.00332706 1.13226604 -Ni 3.04605105 1.02076129 -0.00523140 -Ni 1.02957234 1.00740894 3.58957530 -Ni 3.04780249 3.03643300 5.92423682 -Ni 1.02717262 3.02666405 9.51559896 -10 -Lattice="6.2124064104 -0.0002551839 3.1554997361 2.7067782004 6.5400322128 2.3634553738 0.0376194465 -0.0172688951 7.6180809216" Properties=species:S:1:pos:R:3 material_id=wbm-1-6462 energy=-45.923 dataset=MatBench pbc="T T T" +Lattice="6.2124064104 -0.0002551839 3.1554997361 2.7067782004 6.5400322128 2.3634553738 0.0376194465 -0.0172688951 7.6180809216" Properties=species:S:1:pos:R:3 material_id=wbm-1-6462 energy=-45.923 dataset=MatBench index=28 pbc="T T T" Ta 1.77593030 -0.00059478 0.90282199 Ta 4.43774728 0.00008260 2.25320447 Br 2.44350520 1.63813603 6.83723664 @@ -54791,33 +14707,8 @@ Br 2.47188075 1.52075700 2.82979684 Br 6.48529610 5.00194137 10.30684766 Br 5.46076837 1.63873384 8.36607576 Br 6.51350932 4.88402524 6.30146439 -12 -Lattice="4.2509922206 0.0017952784000000001 -0.0013439664 0.0046930786 9.1895988967 -3.9519211858 -0.0030934779 -0.1869373462 10.6253894117" Properties=species:S:1:pos:R:3 material_id=wbm-4-30754 energy=-52.216 dataset=MatBench pbc="T T T" -Rb 3.18454957 2.29099651 1.60710573 -Rb 1.06594110 6.71114736 5.05843124 -Pr 1.07083604 2.42992049 7.69379742 -Pr 3.19285729 6.58180837 -1.02146243 -Te 1.05855409 1.65409521 4.76121284 -Te 3.19121122 0.58714435 8.83641396 -Te 3.19088909 4.54332676 7.05809535 -Te 3.18733521 7.34383875 1.91383147 -Te 1.06504599 4.46084301 -0.38704104 -Te 1.06341882 8.42486293 -2.16440219 -Pd 1.05950963 8.16907606 0.48702942 -Pd 3.18540281 0.82968127 6.18973378 -9 -Lattice="4.1431355421 -0.0008127278 -0.000311887 -0.0009606075 6.5022044655 -3.7485976 -0.0005539356000000001 -0.0003690213 7.49655957" Properties=species:S:1:pos:R:3 material_id=wbm-4-14372 energy=-49.563 dataset=MatBench pbc="T T T" -Ce -0.00138180 -0.00057087 4.55938324 -Ce -0.00083738 3.95281435 -2.27642456 -Ce -0.00193388 2.53971405 1.46916215 -In 2.07023942 4.88407240 2.81538935 -In 2.07321291 1.62333935 -0.93623253 -In 2.07173572 -0.00207614 1.86687752 -Ge 2.07055747 2.16577203 3.74851629 -Ge 2.07064264 4.33610943 -0.00215829 -Ir 0.00106014 0.00429993 -0.00140696 11 -Lattice="5.9754261771 0.0689877619 -0.7163658756 -0.6714066837 7.2419815414 1.5671072415 0.1088657979 0.0925386302 7.4324016041" Properties=species:S:1:pos:R:3 material_id=wbm-4-6878 energy=-32.947 dataset=MatBench pbc="T T T" +Lattice="5.9754261771 0.0689877619 -0.7163658756 -0.6714066837 7.2419815414 1.5671072415 0.1088657979 0.0925386302 7.4324016041" Properties=species:S:1:pos:R:3 material_id=wbm-4-6878 energy=-32.947 dataset=MatBench index=29 pbc="T T T" Co 3.90803588 1.56013332 1.37590362 Co 1.47372653 5.85542248 6.92924887 Ag -0.00580916 -0.00889742 -0.01033601 @@ -54830,31 +14721,14 @@ Br 1.69206247 1.43623152 1.54013146 Br 3.69587219 5.94742028 6.74467773 Br 4.90776645 2.87314107 2.83860506 5 -Lattice="4.1754891581999996 0.0005749355 -0.000388651 0.0005749353 4.1754180264 -0.00040283130000000003 -0.0003886512 -0.0004028317 4.1755930758" Properties=species:S:1:pos:R:3 material_id=wbm-2-7855 energy=-48.481 dataset=MatBench pbc="T T T" -Ce 0.00071768 -0.00008047 0.00000410 -Os 0.00022774 2.08700170 2.08664409 -Os 2.08747607 -0.00214866 2.08668454 -Os 2.08704216 2.08806676 0.00172530 -C 2.08804951 2.09054585 2.08714436 -5 -Lattice="4.077446381 0.0002823974 0.0003242446 0.0002823987 4.0771712291 0.0001179098 0.0003242461 0.0001179098 4.0768244572" Properties=species:S:1:pos:R:3 material_id=wbm-1-7111 energy=-28.442 dataset=MatBench pbc="T T T" +Lattice="4.077446381 0.0002823974 0.0003242446 0.0002823987 4.0771712291 0.0001179098 0.0003242461 0.0001179098 4.0768244572" Properties=species:S:1:pos:R:3 material_id=wbm-1-7111 energy=-28.442 dataset=MatBench index=30 pbc="T T T" Al 0.00021612 -0.00058984 -0.00020538 Pd 0.00056629 2.03830137 2.03898281 Pd 2.03891343 -0.00051893 2.03806098 Pd 2.03852092 2.03920025 0.00035844 C 2.03886280 2.03996447 2.03870307 -8 -Lattice="5.1714891676 0.31474051410000004 -2.1577693676 -2.4631899662 4.1093999539 -0.6491985641 0.0364374492 -0.0138546508 4.9204876224" Properties=species:S:1:pos:R:3 material_id=wbm-3-52195 energy=-47.72 dataset=MatBench pbc="T T T" -Na 0.73495339 3.44386078 -0.16017339 -Na 1.99810929 1.39434434 2.60928902 -Ho -0.85018479 2.33341490 2.22718814 -Ge 2.63235653 4.34280179 2.09737446 -O 0.93993585 3.74940654 2.46386832 -O 0.61499081 1.34243292 0.76878904 -O 0.01982584 0.13679307 3.11697947 -O -1.49589024 2.63112208 -0.37582885 12 -Lattice="6.8068225028 0.0041825733 -1.1589871144 -3.6958362333 5.7179655712 -1.160796242 0.0006511647 -0.0010019663 6.9295347204" Properties=species:S:1:pos:R:3 material_id=wbm-1-13146 energy=-46.984 dataset=MatBench pbc="T T T" +Lattice="6.8068225028 0.0041825733 -1.1589871144 -3.6958362333 5.7179655712 -1.160796242 0.0006511647 -0.0010019663 6.9295347204" Properties=species:S:1:pos:R:3 material_id=wbm-1-13146 energy=-46.984 dataset=MatBench index=31 pbc="T T T" In 1.05714312 4.16244238 4.70540997 In 2.92285495 3.14771118 1.24074306 Cu -0.69348066 5.08528576 1.18066322 @@ -54868,14 +14742,14 @@ Se 0.51594949 3.34600469 2.27112766 Se -2.71939540 5.44559623 2.36170050 Se -1.22086502 4.35222253 -1.01304142 5 -Lattice="4.0622295619 -8.77102e-05 1.7905840311 1.4627410572000001 4.4717086405 2.1837571328 0.14059108280000002 -0.1809646843 5.181982571" Properties=species:S:1:pos:R:3 material_id=wbm-4-33567 energy=-27.314 dataset=MatBench pbc="T T T" +Lattice="4.0622295619 -8.77102e-05 1.7905840311 1.4627410572000001 4.4717086405 2.1837571328 0.14059108280000002 -0.1809646843 5.181982571" Properties=species:S:1:pos:R:3 material_id=wbm-4-33567 energy=-27.314 dataset=MatBench index=32 pbc="T T T" Sc 4.36524888 3.01476979 6.60336298 Sc 1.29887541 1.27506132 2.55337280 Cd -0.00137672 0.00476095 0.00306774 Pd 2.53364885 1.08876739 5.25717695 Pd 3.13472699 3.19795305 3.89566700 8 -Lattice="3.3556077974000003 0.00036438080000000003 0.0007127505 0.0003641146 3.3520200383 0.0006084483 0.0024074732 0.0020642155 11.1172620482" Properties=species:S:1:pos:R:3 material_id=wbm-2-39767 energy=-64.096 dataset=MatBench pbc="T T T" +Lattice="3.3556077974000003 0.00036438080000000003 0.0007127505 0.0003641146 3.3520200383 0.0006084483 0.0024074732 0.0020642155 11.1172620482" Properties=species:S:1:pos:R:3 material_id=wbm-2-39767 energy=-64.096 dataset=MatBench index=33 pbc="T T T" Ta 1.67864962 1.67499976 1.46681702 Ta 1.68099446 1.67720178 9.65306733 Ta 0.00132795 0.00096474 5.55820387 @@ -54885,38 +14759,13 @@ Pd 1.67668684 1.67697687 4.20451163 Pd 0.00033578 0.00178001 8.38982378 Pd 0.00195636 -0.00181732 -0.00087221 4 -Lattice="3.8981911881 0.0005412864 2.2497006152 1.3007009426 3.673768474 2.2483262032 0.0004209417 -0.0013856766 4.4986722065" Properties=species:S:1:pos:R:3 material_id=wbm-1-33253 energy=-16.042 dataset=MatBench pbc="T T T" +Lattice="3.8981911881 0.0005412864 2.2497006152 1.3007009426 3.673768474 2.2483262032 0.0004209417 -0.0013856766 4.4986722065" Properties=species:S:1:pos:R:3 material_id=wbm-1-33253 energy=-16.042 dataset=MatBench index=34 pbc="T T T" Na 3.89956140 2.75452806 6.74753211 Hg 1.29886292 0.91908864 2.24867756 Ir 0.00106390 -0.00058595 0.00008862 Ir 2.59948140 1.83635538 4.49875025 -10 -Lattice="4.7733380269 -0.0002126462 -0.0006200363 -2.3862067937 4.4947572827 0.0004460978 -0.0009324371000000001 0.0002268804 7.0346690781" Properties=species:S:1:pos:R:3 material_id=wbm-3-16350 energy=-63.107 dataset=MatBench pbc="T T T" -Tm -0.00330061 1.43102501 4.18873322 -Tm 2.38498986 3.06658528 2.83987910 -Tm -0.00216234 3.06492177 0.66873189 -Tm 2.38452937 1.43006167 6.35526369 -Co 2.38754284 0.00306738 3.52314783 -Co 0.00187341 -0.00110874 0.00355752 -Co 1.19511887 3.63324710 5.28006109 -Co 3.58116981 0.85829786 1.75867189 -Co -1.19347428 3.63348840 5.27586955 -Co 1.19471105 0.85950747 1.76108932 -11 -Lattice="4.4817818585 0.0005937003000000001 0.0010726764 -4.18521e-05 7.3515586865 -4.2434127596 0.0020150775000000003 0.0008308587 8.4882646081" Properties=species:S:1:pos:R:3 material_id=wbm-3-38397 energy=-32.635 dataset=MatBench pbc="T T T" -Tm -0.00641476 2.45490995 4.24715719 -Tm -0.01031892 4.90430983 0.00547205 -Mg 2.24449514 1.98290381 1.14419148 -Mg 2.24470908 0.00130648 6.19778088 -Mg 0.00450608 5.87170400 3.38951158 -Mg 0.00058838 1.48250602 -0.85689132 -Mg 2.24257964 5.36708226 -3.09881371 -Mg 0.00286688 0.00024389 1.70946892 -Sn 2.24646175 4.37439543 2.52723293 -Sn 2.24064504 2.97405366 -1.71698905 -Sn 2.24312017 -0.00207605 3.43450449 6 -Lattice="4.4889887277 -0.0004707704 2.5908948698 1.4960063661 4.2319403162 2.5908993332 -0.0004598264 -0.0003196604 5.1825861582" Properties=species:S:1:pos:R:3 material_id=wbm-2-44209 energy=-22.019 dataset=MatBench pbc="T T T" +Lattice="4.4889887277 -0.0004707704 2.5908948698 1.4960063661 4.2319403162 2.5908993332 -0.0004598264 -0.0003196604 5.1825861582" Properties=species:S:1:pos:R:3 material_id=wbm-2-44209 energy=-22.019 dataset=MatBench index=35 pbc="T T T" Rb 1.49588822 1.05940794 2.58853405 Sc 1.49505298 4.23200127 7.77747848 Cu 1.48593671 2.64793681 5.18254597 @@ -54924,7 +14773,7 @@ Cu 2.99190622 0.51627017 5.18165277 Cu 3.74595732 2.64818026 6.48684804 Cu 3.74602141 2.64790723 3.87628200 9 -Lattice="3.1562541371 0.00028748580000000003 -7.7775e-06 0.0005506111 5.941089015 -3.4300437176000003 -1.6922200000000002e-05 -0.0002133205 6.8597179298" Properties=species:S:1:pos:R:3 material_id=wbm-2-3535 energy=-49.937 dataset=MatBench pbc="T T T" +Lattice="3.1562541371 0.00028748580000000003 -7.7775e-06 0.0005506111 5.941089015 -3.4300437176000003 -1.6922200000000002e-05 -0.0002133205 6.8597179298" Properties=species:S:1:pos:R:3 material_id=wbm-2-3535 energy=-49.937 dataset=MatBench index=36 pbc="T T T" Ti 1.57778509 2.34240996 1.35200482 Ti 1.57791742 3.59848543 -2.07627532 Ti 1.57771790 0.00122827 4.15423279 @@ -54935,78 +14784,15 @@ Cu 1.57917878 -0.00095749 0.00051554 Cu 0.00019367 3.96016201 0.00025360 Cu 0.00027367 1.98009568 3.42956313 6 -Lattice="3.0004539611 -0.0030181861 0.8605091747 1.1351718223 3.3569676936 1.7055174665 -0.2707217095 1.1071497816 6.6053588559000005" Properties=species:S:1:pos:R:3 material_id=wbm-4-22561 energy=-28.582 dataset=MatBench pbc="T T T" +Lattice="3.0004539611 -0.0030181861 0.8605091747 1.1351718223 3.3569676936 1.7055174665 -0.2707217095 1.1071497816 6.6053588559000005" Properties=species:S:1:pos:R:3 material_id=wbm-4-22561 energy=-28.582 dataset=MatBench index=37 pbc="T T T" Zn 2.93579777 2.93488002 6.74631963 Zn 0.92928272 1.52783028 2.42331823 N 2.62761677 2.73424901 2.16271754 N 1.23719024 1.72628737 7.01054908 F 0.36348209 0.97870970 4.39546676 F 3.50134256 3.48134130 4.77578517 -6 -Lattice="4.1251783655 0.002635049 -0.0006105293000000001 0.0039552046000000006 5.0465608815 -2.914776122 -0.0009416217 0.0025509984 5.8339709938" Properties=species:S:1:pos:R:3 material_id=wbm-2-19523 energy=-25.95 dataset=MatBench pbc="T T T" -La -0.00498193 -0.01002682 0.00123741 -Ge 0.00135578 1.68093468 2.92111194 -Ge 0.00459338 3.36055484 0.00166227 -Au 2.06614106 2.52885422 1.46175272 -Au 2.05910019 0.00460412 2.91336234 -Au 2.06758624 2.53725530 -1.46165272 -9 -Lattice="4.1819510359 0.00038256900000000003 -0.0001410637 0.0007697941 6.9174070891 -3.9960089014 -0.0002703234 -0.002264434 7.9851880992" Properties=species:S:1:pos:R:3 material_id=wbm-2-2865 energy=-35.983 dataset=MatBench pbc="T T T" -La 2.09015049 6.91792163 0.83346014 -La 2.08887365 2.73290502 1.57156247 -La 2.09215397 4.18193458 5.56503970 -Al 2.09291941 -0.00058810 0.00391076 -Al -0.00021717 2.30316884 3.98877768 -Al 0.00060384 4.61107153 -0.00243444 -Tl 0.00044711 6.91504855 -1.87866187 -Tl -0.00161074 5.08505963 2.93673949 -Tl 0.00307880 1.82953493 6.92697661 -12 -Lattice="5.9643453398 0.0233647961 -2.594905432 -3.4066373296 5.3827110911 -1.3122490206 0.0145117748 -0.0201747538 6.5043252758" Properties=species:S:1:pos:R:3 material_id=wbm-2-36826 energy=-62.606 dataset=MatBench pbc="T T T" -Rb -1.69431314 2.67866674 2.58968179 -Rb 0.43271526 4.03068054 -0.66276449 -Rb 2.14463805 1.33329182 3.24163742 -Ho 0.00512629 -0.00570509 -0.00805521 -O 1.94158691 3.54849477 1.60012951 -O -1.16164909 1.82608520 -0.15757898 -O -0.15447570 0.23414374 2.15092625 -O -1.45700014 5.14733227 4.19603557 -O 2.02420786 0.96171743 -0.21989106 -O -2.81031708 4.43908754 0.63665620 -O -0.87741665 1.40454101 5.01965603 -O 0.84324311 3.96570817 2.38527003 -9 -Lattice="4.1755650617 0.0001132701 0.00046974040000000004 -0.0002191949 5.8462325093 -3.373960951 0.0007563218000000001 0.0001824685 6.7482377824" Properties=species:S:1:pos:R:3 material_id=wbm-5-449 energy=-51.35 dataset=MatBench pbc="T T T" -Lu 0.00079793 -0.00076106 3.80225902 -Lu 0.00275669 3.29606828 -1.90369388 -Lu -0.00001411 2.54961136 1.47012433 -Al 2.08658202 4.47084973 2.58288604 -Al 2.08843089 1.37490437 -0.79404481 -Al 2.08709895 -0.00187109 1.58930173 -Ge 2.08671910 1.95085922 3.37628432 -Ge 2.08702764 3.89774356 0.00147568 -W 0.00112491 0.00212374 -0.00058757 -11 -Lattice="3.6947958362 -0.0002891198 0.0004645087 -0.0008909623 5.8214813112 -3.360609238 0.0008601475000000001 -0.0018303233000000001 6.7179698321" Properties=species:S:1:pos:R:3 material_id=wbm-4-21034 energy=-82.321 dataset=MatBench pbc="T T T" -Tb -0.00033124 -0.00200456 6.72084839 -Mn 1.84666689 4.60866724 1.25638966 -Mn 1.84759197 4.61027886 -1.26042733 -Mn -0.00019735 2.68318933 2.06618104 -Mn 0.00081972 0.44789671 3.36032364 -Mn 0.00063417 2.68243605 4.64274566 -Mn 1.84726354 2.42664164 0.00393456 -As 1.84814550 1.09620013 1.90094335 -As 1.84709443 3.62586813 3.35716655 -As 0.00000836 3.87932729 -0.00340670 -As 1.84798131 1.09594675 4.82101062 -4 -Lattice="3.1750253482 -0.0007819934000000001 0.894852269 1.459919691 2.8158781637 0.8959805722 -0.4477596935 -0.2696543985 7.6439369498000005" Properties=species:S:1:pos:R:3 material_id=wbm-2-33807 energy=-23.279 dataset=MatBench pbc="T T T" -Tb 2.08982171 1.27203433 4.71875071 -Hg 0.01048438 0.00112347 -0.00120936 -O 3.90391319 2.37447963 4.35958121 -O 0.27655873 0.17052526 5.07503213 10 -Lattice="5.1778664165 -0.0008546292 2.9893361332 1.7251107039 4.8813452471000005 2.9894037115 -2.08831e-05 6.80047e-05 5.9787084211" Properties=species:S:1:pos:R:3 material_id=wbm-4-16095 energy=-26.841 dataset=MatBench pbc="T T T" +Lattice="5.1778664165 -0.0008546292 2.9893361332 1.7251107039 4.8813452471000005 2.9894037115 -2.08831e-05 6.80047e-05 5.9787084211" Properties=species:S:1:pos:R:3 material_id=wbm-4-16095 energy=-26.841 dataset=MatBench index=38 pbc="T T T" K 0.00306429 -0.00473787 -0.00273816 Rb 1.72606783 1.22095683 2.99017312 Rb 5.17845700 3.66032669 8.96930773 @@ -55018,26 +14804,14 @@ H 2.12545619 1.50465529 5.98024045 H 4.77190941 3.37358272 5.97937557 H 4.11401051 1.50352390 4.83114101 5 -Lattice="3.8621942998 -0.0006070688 0.8858224969 1.8288996445999999 3.4015838979 0.8854252923 -0.0018142954 -0.0021194369 8.8564219934" Properties=species:S:1:pos:R:3 material_id=wbm-2-37622 energy=-23.416 dataset=MatBench pbc="T T T" +Lattice="3.8621942998 -0.0006070688 0.8858224969 1.8288996445999999 3.4015838979 0.8854252923 -0.0018142954 -0.0021194369 8.8564219934" Properties=species:S:1:pos:R:3 material_id=wbm-2-37622 energy=-23.416 dataset=MatBench index=39 pbc="T T T" Ca -0.00040839 -0.00099325 -0.00017959 Sn 1.20237890 0.71927076 3.61641971 Sn 4.48754193 2.67925331 7.01131762 P 3.39903364 2.03284980 2.89974307 P 2.29001322 1.36733417 7.72803873 -10 -Lattice="5.8442308462 -0.0006126721 3.3736477096 1.9478192448 5.5094782088 3.3730935912 0.0003622554 -0.0004225031 6.7466679673000005" Properties=species:S:1:pos:R:3 material_id=wbm-1-16291 energy=-51.906 dataset=MatBench pbc="T T T" -Cs 5.85792378 4.12537053 10.11691174 -Cs 1.95675220 1.36944137 3.36871141 -Rb 3.89555214 2.75309777 6.74639623 -Ho -0.00038381 0.00038844 0.00040602 -F 2.81222968 4.27655778 8.61065360 -F 4.97130668 1.23278162 8.61709605 -F 2.81721413 4.28180465 4.88427655 -F 6.04799898 4.28174934 6.74909812 -F 4.97090712 1.23207497 4.87906731 -F 1.73635476 1.23472723 6.74772460 8 -Lattice="3.7995432049 0.0008037791 0.0007438343000000001 -1.8990755764 3.287216772 -0.0002373168 0.0019174104000000002 0.0003975318 9.6878271981" Properties=species:S:1:pos:R:3 material_id=wbm-2-21990 energy=-47.304 dataset=MatBench pbc="T T T" +Lattice="3.7995432049 0.0008037791 0.0007438343000000001 -1.8990755764 3.287216772 -0.0002373168 0.0019174104000000002 0.0003975318 9.6878271981" Properties=species:S:1:pos:R:3 material_id=wbm-2-21990 energy=-47.304 dataset=MatBench index=40 pbc="T T T" Y 0.00213738 2.19227235 4.88046154 Y 1.90287957 1.09540717 9.72629257 H -0.00197564 0.00230832 3.17680023 @@ -55047,7 +14821,7 @@ Cl 1.89919261 1.09855096 6.65286377 O 0.00129739 -0.00170136 4.16143346 O 0.00336314 0.00051976 9.00510061 6 -Lattice="3.7610177971 7.613300000000001e-05 -0.987790048 -0.2588386379 3.7532350113 -0.9870167868 -0.043925365 -0.045483090600000005 7.4110366294" Properties=species:S:1:pos:R:3 material_id=wbm-4-29042 energy=-31.477 dataset=MatBench pbc="T T T" +Lattice="3.7610177971 7.613300000000001e-05 -0.987790048 -0.2588386379 3.7532350113 -0.9870167868 -0.043925365 -0.045483090600000005 7.4110366294" Properties=species:S:1:pos:R:3 material_id=wbm-4-29042 energy=-31.477 dataset=MatBench index=41 pbc="T T T" Cd 2.71654108 0.90968976 2.68683669 Cd -0.30616402 3.69131750 6.39380426 P 0.98712421 3.09678340 3.74888270 @@ -55055,7 +14829,7 @@ P 2.03495275 2.16354104 0.04182963 Ir 1.41624248 1.52386369 5.32801931 Ir 0.43854466 2.47607084 1.62477447 7 -Lattice="3.9549829933 -0.0002722319 0.0003564791 -0.00027221980000000003 3.9551271307 0.0002601966 0.0006395383 0.0004711755 6.7788934504" Properties=species:S:1:pos:R:3 material_id=wbm-2-38591 energy=-52.256 dataset=MatBench pbc="T T T" +Lattice="3.9549829933 -0.0002722319 0.0003564791 -0.00027221980000000003 3.9551271307 0.0002601966 0.0006395383 0.0004711755 6.7788934504" Properties=species:S:1:pos:R:3 material_id=wbm-2-38591 energy=-52.256 dataset=MatBench index=42 pbc="T T T" P 0.00002656 0.00185681 3.38772091 Ir -0.00148045 1.97900013 2.04168160 Ir 0.00050031 1.97841256 4.73747008 @@ -55064,7 +14838,7 @@ Ir 1.97816439 -0.00055810 4.73786043 Ir 0.00267244 -0.00077855 -0.00257345 Pb 1.97697175 1.97545481 0.00370013 10 -Lattice="3.7028143308 -7.31167e-05 0.8794124674 1.7552842881 4.6173538871 0.8391045713 -0.0417317975 0.1160009015 8.4190965723" Properties=species:S:1:pos:R:3 material_id=wbm-3-74404 energy=-69.883 dataset=MatBench pbc="T T T" +Lattice="3.7028143308 -7.31167e-05 0.8794124674 1.7552842881 4.6173538871 0.8391045713 -0.0417317975 0.1160009015 8.4190965723" Properties=species:S:1:pos:R:3 material_id=wbm-3-74404 energy=-69.883 dataset=MatBench index=43 pbc="T T T" Ti 1.95039954 3.58918503 8.24657296 Ti 0.55139973 1.59999618 5.91911142 Ti 3.46061217 1.14198425 1.88893080 @@ -55075,19 +14849,8 @@ Ge 3.40224146 3.70745850 2.13260108 Ge 2.84363693 1.23084285 4.50483395 Ge 2.01159322 1.02404925 8.00294045 Ge 2.57559545 3.50407458 5.63413232 -9 -Lattice="4.2876332489 0.00016144060000000001 0.0009641841 0.0001613288 4.2887132981 0.00039212380000000003 0.0019285229 0.0007632211 8.2463365554" Properties=species:S:1:pos:R:3 material_id=wbm-1-41645 energy=-65.054 dataset=MatBench pbc="T T T" -Ba -0.00264420 -0.00260053 -0.00122107 -Ba -0.02127211 -0.05553228 4.12443241 -Dy 2.14230944 2.13518197 2.05072674 -Dy 2.14329772 2.13609778 6.19824483 -O 2.14864873 -0.00450143 1.72609146 -O 2.15211058 -0.00446393 6.51909599 -O 0.00297504 2.15942798 1.72860004 -O 0.00449184 2.16011746 6.51847340 -O 2.15728351 2.20151271 4.12428490 12 -Lattice="5.5884933788 0.0007955412 0.0005342615 0.0004828174 5.4338594551 -3.0748763768 0.000592678 -0.0363390069 6.2443109426" Properties=species:S:1:pos:R:3 material_id=wbm-1-30990 energy=-67.776 dataset=MatBench pbc="T T T" +Lattice="5.5884933788 0.0007955412 0.0005342615 0.0004828174 5.4338594551 -3.0748763768 0.000592678 -0.0363390069 6.2443109426" Properties=species:S:1:pos:R:3 material_id=wbm-1-30990 energy=-67.776 dataset=MatBench index=44 pbc="T T T" Na 2.80756325 3.56118177 2.09092233 Na 5.60137288 1.83801983 1.07962981 Sn 0.12726584 -0.01710661 4.19064417 @@ -55101,13 +14864,13 @@ N 2.18110772 0.25041969 3.98490952 N 4.97471315 5.14833946 -0.81415338 N 4.97592354 1.79729841 4.89396969 4 -Lattice="3.4986947248 0.0001408547 2.0197935944 1.1664746422 3.2985097955000002 2.0195894235 0.00016151190000000001 -0.0001414576 4.0393140135" Properties=species:S:1:pos:R:3 material_id=wbm-1-25514 energy=-26.439 dataset=MatBench pbc="T T T" +Lattice="3.4986947248 0.0001408547 2.0197935944 1.1664746422 3.2985097955000002 2.0195894235 0.00016151190000000001 -0.0001414576 4.0393140135" Properties=species:S:1:pos:R:3 material_id=wbm-1-25514 energy=-26.439 dataset=MatBench index=45 pbc="T T T" Li 1.16569692 0.82332302 2.02047439 Mn 3.50134371 2.47428714 6.05833972 Rh 4.66409778 3.29878111 4.03958049 Rh 2.33201677 1.65002316 4.03903597 9 -Lattice="3.0719989298 -0.0001503979 0.5456980702 1.3856392215 6.8592008287 1.1183215979 -0.0666870487 -0.0136273118 9.3022586641" Properties=species:S:1:pos:R:3 material_id=wbm-1-59055 energy=-49.235 dataset=MatBench pbc="T T T" +Lattice="3.0719989298 -0.0001503979 0.5456980702 1.3856392215 6.8592008287 1.1183215979 -0.0666870487 -0.0136273118 9.3022586641" Properties=species:S:1:pos:R:3 material_id=wbm-1-59055 energy=-49.235 dataset=MatBench index=46 pbc="T T T" V 1.06523463 0.42142278 2.92350123 V 3.32876028 6.42554074 8.04139533 Pd -0.00167344 -0.00004737 0.00092944 @@ -55117,60 +14880,15 @@ Se 2.09145720 5.57418658 6.07292336 Se 4.10617683 5.47482249 3.63305446 Se 0.28338198 1.37145854 7.33579326 Se 2.29944413 1.26828152 4.89344455 -9 -Lattice="4.0289742451 0.0006484543 -0.0003859495 0.0013439345000000001 5.9913534345 -3.4511404253 -0.0006659184000000001 0.0048483859 6.9106826136" Properties=species:S:1:pos:R:3 material_id=wbm-1-12216 energy=-41.68 dataset=MatBench pbc="T T T" -La 0.00268489 0.00543595 3.99544519 -La 0.00516407 3.46340284 -1.98761613 -La 0.00004567 2.53634831 1.46840857 -Zn 2.01396210 4.60965684 2.66670838 -Zn 2.01592435 1.38868192 -0.79066239 -Zn 2.01531672 0.00249344 1.60354051 -Co -0.00057946 -0.00326278 -0.01044431 -Co 2.00869534 2.00426648 3.44050633 -Co 2.01325594 3.98320365 -0.00822448 -12 -Lattice="4.7759468079000005 0.0011288988 -2.0631552458 -0.8873850646 4.6914765508 -2.0626697292 -0.0043712309 -0.0055044406 6.5554816921" Properties=species:S:1:pos:R:3 material_id=wbm-2-34971 energy=-85.542 dataset=MatBench pbc="T T T" -Tm -0.17750667 4.10110077 2.85656126 -Tm 4.06919902 0.58423245 -0.42691751 -Sb 2.64887588 1.75214124 2.85196876 -Sb 1.23719550 2.93135026 -0.41969456 -O 1.91777479 3.40936374 3.49600844 -O 4.08619317 0.95192494 3.84146672 -O 1.20427356 0.49033208 2.94578482 -O 3.38341502 2.17302744 1.12778894 -O 0.49180635 2.51923427 1.30244141 -O 2.67738215 4.19869326 -0.51805405 -O -0.20016310 3.73306072 -1.41138209 -O 1.96669739 1.27814483 -1.06803180 5 -Lattice="3.7916284385 -0.0280616845 -1.6335261111000001 -0.6259963033 3.7420753784 -1.4993697673000002 0.2661106491 0.4989804416 6.1778056555" Properties=species:S:1:pos:R:3 material_id=wbm-4-33938 energy=-28.408 dataset=MatBench pbc="T T T" +Lattice="3.7916284385 -0.0280616845 -1.6335261111000001 -0.6259963033 3.7420753784 -1.4993697673000002 0.2661106491 0.4989804416 6.1778056555" Properties=species:S:1:pos:R:3 material_id=wbm-4-33938 energy=-28.408 dataset=MatBench index=47 pbc="T T T" Sc 2.00806096 2.49189551 -0.40923908 Ge 3.16641547 1.56905776 2.29977368 Ge 0.96305954 3.45531806 2.40385788 Ge 3.42070667 4.13200184 2.94569166 Pt 0.74823094 1.00503359 1.92268063 -8 -Lattice="3.778145492 -6.65724e-05 0.0014116169 -6.66184e-05 3.7778469329 -0.0029960016 0.0030532708 -0.0066076296000000005 9.86709814" Properties=species:S:1:pos:R:3 material_id=wbm-2-37606 energy=-42.078 dataset=MatBench pbc="T T T" -Ho 2.83373598 2.83875669 2.77998063 -Ho 0.95021913 0.93459658 7.08461641 -Ag 2.83449200 0.94195737 0.00169930 -Ag 0.94561045 2.83054692 0.00199603 -P 2.83561129 2.82626941 8.00623290 -P 0.94307127 0.94397466 1.86225820 -P 2.84263358 0.96839435 4.93014701 -P 0.93610158 2.80680259 4.92802646 -8 -Lattice="6.6634303039 -0.00012049310000000001 3.2747966885 2.526100317 6.1633800565 3.2742122073 -0.0044015979 -0.004893822700000001 8.4431152712" Properties=species:S:1:pos:R:3 material_id=wbm-4-16707 energy=-29.645 dataset=MatBench pbc="T T T" -Ho 1.52298609 1.02082690 5.32189305 -Ho 7.66034163 5.13785064 9.67439915 -I 7.70707196 3.57354604 7.14229018 -I 4.75126621 4.76692711 10.18218514 -I 5.31281454 0.38548728 9.01224965 -I 1.47894850 2.58433216 7.84856110 -I 3.87230113 5.77462478 5.97697429 -I 4.43478603 1.38986804 4.80994414 12 -Lattice="3.7288313678 0.00038729950000000003 -0.9762590914 0.0013025727000000001 6.0289554024 0.0026111354000000002 0.011360648000000001 0.0032950393 7.630198405" Properties=species:S:1:pos:R:3 material_id=wbm-3-2816 energy=-61.721 dataset=MatBench pbc="T T T" +Lattice="3.7288313678 0.00038729950000000003 -0.9762590914 0.0013025727000000001 6.0289554024 0.0026111354000000002 0.011360648000000001 0.0032950393 7.630198405" Properties=species:S:1:pos:R:3 material_id=wbm-3-2816 energy=-61.721 dataset=MatBench index=48 pbc="T T T" Al 3.06163304 0.19749397 4.07255829 Al 0.68279436 5.82754579 2.58925472 Al 0.68043481 3.21167970 2.58105288 @@ -55184,7 +14902,7 @@ V 2.30479217 1.50053183 1.16431496 Ni 1.05403354 1.50599390 4.01401288 Ni 2.68771649 4.52139042 2.64195908 10 -Lattice="4.0056260176 0.0007401864 -0.0001301247 0.0007401459 4.0057517993 3.21048e-05 -0.0003209002 7.86925e-05 9.76371339" Properties=species:S:1:pos:R:3 material_id=wbm-3-47495 energy=-53.974 dataset=MatBench pbc="T T T" +Lattice="4.0056260176 0.0007401864 -0.0001301247 0.0007401459 4.0057517993 3.21048e-05 -0.0003209002 7.86925e-05 9.76371339" Properties=species:S:1:pos:R:3 material_id=wbm-3-47495 energy=-53.974 dataset=MatBench index=49 pbc="T T T" Y 3.00524353 3.00676974 7.37035157 Y 1.00136742 1.00283082 2.39650998 Ga 3.00431103 3.00446412 1.25688378 @@ -55196,92 +14914,41 @@ Ni 1.00245693 3.00524976 -0.00071789 Ni 3.00514683 1.00160608 -0.00129221 Ni 3.00451424 3.00403078 3.58086630 6 -Lattice="4.103420731 -0.0001263593 -1.6803984854 -0.3270044988 5.120121093 -0.7952688175 -0.0849705945 0.036826801400000005 5.643193058" Properties=species:S:1:pos:R:3 material_id=wbm-2-52764 energy=-45.811 dataset=MatBench pbc="T T T" +Lattice="4.103420731 -0.0001263593 -1.6803984854 -0.3270044988 5.120121093 -0.7952688175 -0.0849705945 0.036826801400000005 5.643193058" Properties=species:S:1:pos:R:3 material_id=wbm-2-52764 energy=-45.811 dataset=MatBench index=50 pbc="T T T" Zr 3.44974985 0.96542380 2.54076494 Zr 0.27529746 4.17511496 0.64327385 Sn 2.27290865 1.38713043 -0.33612150 Sn 1.45193810 3.74107156 3.51190150 Ru 0.74495566 1.68943045 1.78269061 Ru 2.97805262 3.44375662 1.38662457 -9 -Lattice="4.2061850839 0.0010152317000000001 -0.0001904946 0.0015172848 5.3433630639 -3.086155591 -0.00031378300000000004 0.000564749 6.1732891667" Properties=species:S:1:pos:R:3 material_id=wbm-4-34799 energy=-60.01 dataset=MatBench pbc="T T T" -Tm -0.00126871 0.00110743 3.50352001 -Tm -0.00115954 3.03348680 -1.75271913 -Tm -0.00281512 2.31046792 1.33258174 -Fe 2.10762966 4.11208509 2.37678275 -Fe 2.10730968 1.23236722 -0.70943418 -Fe 2.10695996 0.00111739 1.42408542 -Si 2.09845026 1.78142115 3.08733978 -Si 2.09979311 3.56255573 0.00009267 -Pt 0.00417392 -0.00028728 -0.00132459 -9 -Lattice="4.211682279 -0.0020387686 -0.0006272053 -0.002411915 6.2727351888000005 -3.6164727089 -0.0010527896000000001 0.0004342261 7.2336982425" Properties=species:S:1:pos:R:3 material_id=wbm-5-490 energy=-42.787 dataset=MatBench pbc="T T T" -Ho -0.00218227 -0.00089864 4.34374329 -Ho -0.00192961 3.76976782 -2.17747613 -Ho -0.00195122 2.50753619 1.44500413 -Al 2.10135902 4.87135469 2.81140636 -Al 2.10642650 1.40119177 -0.80516972 -Al 2.10538960 -0.00263644 1.61741696 -In 2.10589955 2.08811820 3.61690925 -In 2.10569721 4.18000623 -0.00248024 -Pt 0.00010283 -0.00002840 0.00075471 5 -Lattice="3.8108594961 -0.0001778987 1.8338910484 1.1249256811 4.7405346151 2.5396501876 -0.2796145701 0.48701037750000004 5.4672901649" Properties=species:S:1:pos:R:3 material_id=wbm-3-12316 energy=-18.807 dataset=MatBench pbc="T T T" +Lattice="3.8108594961 -0.0001778987 1.8338910484 1.1249256811 4.7405346151 2.5396501876 -0.2796145701 0.48701037750000004 5.4672901649" Properties=species:S:1:pos:R:3 material_id=wbm-3-12316 energy=-18.807 dataset=MatBench index=51 pbc="T T T" Ca 3.62755522 3.67942679 7.10021698 Ca 1.02712115 1.54312335 2.74356369 Cd -0.00044325 -0.00007893 0.00027117 Co 2.04350614 1.74966168 5.51568589 Co 2.61460194 3.48260131 4.32192507 6 -Lattice="4.1385771344 -0.00015863970000000002 2.3887642245 1.3792078872 3.9011542915 2.3890556321 -0.0001837266 0.0002269526 4.7778467031" Properties=species:S:1:pos:R:3 material_id=wbm-1-12573 energy=-28.145 dataset=MatBench pbc="T T T" +Lattice="4.1385771344 -0.00015863970000000002 2.3887642245 1.3792078872 3.9011542915 2.3890556321 -0.0001837266 0.0002269526 4.7778467031" Properties=species:S:1:pos:R:3 material_id=wbm-1-12573 energy=-28.145 dataset=MatBench index=52 pbc="T T T" Cr -0.00157459 0.00131095 -0.00308213 In 1.37989175 0.97605703 2.38999788 Cu 1.37374101 2.44036464 4.77901542 Cu 2.75862642 0.48089390 4.77804181 Cu 3.45197105 2.43910295 5.97777494 Cu 3.45195832 2.44001749 3.57850186 -5 -Lattice="4.0226900927 0.0001452015 -1.611556217 -0.6451660622000001 3.9694982965000003 -1.6105400956 0.0164316843 0.0208174387 5.8666418072" Properties=species:S:1:pos:R:3 material_id=wbm-1-19533 energy=-29.474 dataset=MatBench pbc="T T T" -Nd 1.93605072 2.26977177 -0.99611889 -Ge 3.17843144 1.37441560 2.09946273 -Ge 0.83934494 3.35588695 2.10324360 -Ge 0.01842295 0.02424821 0.05311134 -Rh 0.82248553 0.96462586 2.04640551 -10 -Lattice="3.9715381795 0.0005559665 0.9591601033 1.9180190056000002 5.3473454557 0.7650795578 -0.021398144600000002 -0.034132012100000005 8.7852520032" Properties=species:S:1:pos:R:3 material_id=wbm-3-68583 energy=-71.696 dataset=MatBench pbc="T T T" -Er 1.30816047 3.43836470 3.28167018 -Er 2.12749101 3.87869896 8.59808775 -Er 4.55830436 1.87700595 7.22928482 -Er 3.73903826 1.42766565 1.91322743 -Re 4.65165304 4.96396046 6.85098213 -Re 1.21923804 0.35640173 3.65617274 -Si 2.79476601 3.76897821 5.83831200 -Si 2.20498638 0.64553945 8.26996309 -Si 3.07578357 1.55201729 4.67204073 -Si 3.66137405 4.66021467 2.23771738 -8 -Lattice="3.6121490333 -6.51939e-05 -0.0027245493000000003 -1.8061299791 3.1268944768 -0.0013847459 -0.010524154800000001 -0.0127875017 10.1126936635" Properties=species:S:1:pos:R:3 material_id=wbm-3-57232 energy=-51.515 dataset=MatBench pbc="T T T" -Ho 1.80090030 1.02675402 7.46579885 -Ho -0.00496206 2.08157787 2.40926367 -Co -0.00492165 -0.00036500 4.85813354 -Co -0.00049948 -0.00911931 9.91451458 -S -0.00314761 2.07392669 9.34631042 -S 1.79858707 1.03941845 4.29138583 -O -0.01035708 -0.00381353 1.70863158 -O -0.01223158 -0.01385792 6.76508813 3 -Lattice="3.7013260476000003 0.0001677983 2.1366309568 1.2333972282 3.4914800291 2.1375596656 -0.0005545451000000001 0.0007454748 4.2742223961" Properties=species:S:1:pos:R:3 material_id=wbm-1-55319 energy=-22.777 dataset=MatBench pbc="T T T" +Lattice="3.7013260476000003 0.0001677983 2.1366309568 1.2333972282 3.4914800291 2.1375596656 -0.0005545451000000001 0.0007454748 4.2742223961" Properties=species:S:1:pos:R:3 material_id=wbm-1-55319 energy=-22.777 dataset=MatBench index=53 pbc="T T T" Hf -0.00011774 0.00038427 -0.00065627 Si 2.46694422 1.74597585 4.27547504 Pd 1.23380006 0.87293486 2.13649099 4 -Lattice="3.7707576771999998 -0.000143787 1.1794943225 1.7010443849999999 3.364620235 1.1791339692 0.0102186145 0.0055752982 6.5895418719" Properties=species:S:1:pos:R:3 material_id=wbm-1-48658 energy=-15.609 dataset=MatBench pbc="T T T" +Lattice="3.7707576771999998 -0.000143787 1.1794943225 1.7010443849999999 3.364620235 1.1791339692 0.0102186145 0.0055752982 6.5895418719" Properties=species:S:1:pos:R:3 material_id=wbm-1-48658 energy=-15.609 dataset=MatBench index=54 pbc="T T T" Bi -0.00046503 -0.00063860 -0.00037885 Au 2.74311352 1.68390770 4.47653554 S 1.32368865 0.81524630 2.38195045 S 4.15669387 2.55656222 6.56414811 9 -Lattice="4.0899648613 0.0002077698 3.4416300000000005e-05 -0.000147009 5.3713534232 -3.0960839064 0.0003680351 0.0004960241 6.1930287303" Properties=species:S:1:pos:R:3 material_id=wbm-4-12505 energy=-85.838 dataset=MatBench pbc="T T T" +Lattice="4.0899648613 0.0002077698 3.4416300000000005e-05 -0.000147009 5.3713534232 -3.0960839064 0.0003680351 0.0004960241 6.1930287303" Properties=species:S:1:pos:R:3 material_id=wbm-4-12505 energy=-85.838 dataset=MatBench index=55 pbc="T T T" Hf 2.04309184 2.24100651 1.29042187 Hf 2.04463788 3.13227049 -1.80599846 Hf 2.04343174 0.00146302 3.60960750 @@ -55291,105 +14958,33 @@ Fe 0.00070405 -0.00094982 1.44018379 Ir 2.04849952 0.00086582 0.00172660 Ir -0.00001199 3.57830025 0.00065263 Ir -0.00073208 1.78984543 3.09599362 -11 -Lattice="4.5856233162999995 0.0015264135 2.1830240139 2.2939187535 4.7310376976 1.0913683438 -0.0556262542 -0.00016857230000000002 6.0248162481" Properties=species:S:1:pos:R:3 material_id=wbm-3-8249 energy=-57.218 dataset=MatBench pbc="T T T" -Dy 3.87955859 0.00187958 3.66540063 -Dy 2.94761430 4.73364799 5.63019432 -Cu 2.26357694 2.36709154 4.11000002 -Cu 1.09262478 2.36420451 6.56775420 -Cu 2.28841519 0.00148210 1.09792170 -Cu 3.38589894 2.36522510 7.65898952 -Cu 4.55698168 2.36723794 5.19883559 -B 5.15163092 3.33749759 6.89905270 -B 1.67190592 1.41109743 2.39964799 -B 3.96340677 3.32040712 3.48670804 -B 2.86269630 1.39203828 5.80653691 -12 -Lattice="4.72571766 -0.0638084218 0.1021372012 1.8161100538000001 4.3672213318 0.1044058727 0.0470610328 0.0352423407 8.3257743393" Properties=species:S:1:pos:R:3 material_id=wbm-3-56152 energy=-82.416 dataset=MatBench pbc="T T T" -Sr 1.97834396 4.16988859 4.26506107 -Ce 1.98752031 4.11876680 0.10911732 -As 2.54224437 1.67378091 6.39674000 -As 4.04666594 2.66625994 2.13419173 -O 4.57581782 1.03404257 1.97200543 -O 1.46501184 1.55824025 7.76343040 -O 1.81036374 1.61554090 4.86856425 -O 4.38555149 3.32064485 3.66038212 -O 4.56720450 3.61215619 0.76531566 -O 2.31823129 2.81434372 1.93658184 -O 3.83353357 0.54356077 6.56305422 -O 3.08969895 3.31811033 6.59884149 4 -Lattice="4.1231187438 0.0010430115000000001 2.3808477368 1.3754415020000001 3.8876285184 2.3807001095 0.0008551120000000001 0.00042385590000000004 4.7602143734" Properties=species:S:1:pos:R:3 material_id=wbm-1-28536 energy=-18.632 dataset=MatBench pbc="T T T" +Lattice="4.1231187438 0.0010430115000000001 2.3808477368 1.3754415020000001 3.8876285184 2.3807001095 0.0008551120000000001 0.00042385590000000004 4.7602143734" Properties=species:S:1:pos:R:3 material_id=wbm-1-28536 energy=-18.632 dataset=MatBench index=56 pbc="T T T" Mg 4.12482730 2.91638128 7.14217231 Sc -0.00056339 0.00099807 -0.00042760 Sc 2.74966763 1.94516459 4.76202932 Cu 1.37519149 0.97109913 2.37886931 -11 -Lattice="3.905787634 -0.0224676954 -0.6312501231000001 -0.1246956919 3.9019860098 -0.6286988712 -0.06658993640000001 -0.0599988882 11.9662561102" Properties=species:S:1:pos:R:3 material_id=wbm-3-52854 energy=-88.499 dataset=MatBench pbc="T T T" -La 1.23740181 1.27379993 7.72152709 -La 2.47908238 2.54357376 2.98502613 -Ti 0.34268657 0.35620199 1.73861746 -Ti 3.36692080 3.46397846 8.96023196 -Se 0.75697625 0.77546021 4.60618897 -Se 2.96409004 3.04418808 6.11423627 -O 0.01202766 0.00136449 -0.00469934 -O 0.26628726 2.22537769 1.84710876 -O 1.49676095 3.48955334 8.86048601 -O 2.20799639 0.32875231 1.84621093 -O 3.44228006 1.59534682 8.85660124 3 -Lattice="3.7729847162 0.0005613332 2.1783752471 1.2583235493 3.555697538 2.1781449584 -0.00032396080000000004 -0.0005111766 4.3573116249" Properties=species:S:1:pos:R:3 material_id=wbm-4-15061 energy=-13.397 dataset=MatBench pbc="T T T" +Lattice="3.7729847162 0.0005613332 2.1783752471 1.2583235493 3.555697538 2.1781449584 -0.00032396080000000004 -0.0005111766 4.3573116249" Properties=species:S:1:pos:R:3 material_id=wbm-4-15061 energy=-13.397 dataset=MatBench index=57 pbc="T T T" In 0.00038011 0.00090955 -0.00041836 Ge 2.51539136 1.77806384 4.35772078 Pd 1.25746676 0.88783737 2.17807145 -8 -Lattice="3.9998974153 -0.0011718827 -4.5733100000000004e-05 -2.0014420335 5.0349294927 -0.0008658637 -6.8705e-05 -0.0012337980000000001 7.1050028912" Properties=species:S:1:pos:R:3 material_id=wbm-1-785 energy=-42.648 dataset=MatBench pbc="T T T" -Ce 1.99524840 4.51018802 1.77558565 -Ce -0.00181500 0.51658303 5.32815980 -Al -0.00041594 3.37978546 6.68385514 -Al 1.99985358 1.65130566 0.41860819 -Al 1.99986375 1.65191719 3.13544216 -Al -0.00068065 3.38362947 3.97361428 -Ni 0.00134195 2.26137009 1.77402831 -Ni 2.00015062 2.77531633 5.32707162 6 -Lattice="3.8283709727 0.000191117 0.0005420602 -0.00013450200000000002 4.1314907926 -2.3856770668 0.000695553 -0.000175352 4.771050403" Properties=species:S:1:pos:R:3 material_id=wbm-5-7344 energy=-43.972 dataset=MatBench pbc="T T T" +Lattice="3.8283709727 0.000191117 0.0005420602 -0.00013450200000000002 4.1314907926 -2.3856770668 0.000695553 -0.000175352 4.771050403" Properties=species:S:1:pos:R:3 material_id=wbm-5-7344 energy=-43.972 dataset=MatBench index=58 pbc="T T T" Y -0.00123002 0.00060907 -0.00007035 Fe 0.00111475 2.75354220 -0.00084899 Fe 0.00154390 1.37768579 2.38622438 Co 1.91447452 2.06656425 1.19321351 Co 1.91373354 2.06524775 -1.19287016 Co 1.91404187 -0.00073151 2.38591136 -12 -Lattice="3.8838094278 0.00042573130000000004 -0.00019124700000000002 -1.9418744133999999 6.7516792934000005 4.3502000000000005e-05 -0.0005008925 -8.03424e-05 10.2843947676" Properties=species:S:1:pos:R:3 material_id=wbm-3-64193 energy=-63.051 dataset=MatBench pbc="T T T" -Ce -0.00334197 -0.00041675 5.14300255 -Ce -0.00306233 0.00110206 0.00085361 -In 0.00049272 3.31182547 2.57353604 -In 1.94256633 3.44574382 7.71755822 -Cu 0.00375935 6.39282165 7.71263003 -Cu 1.94635486 0.35472199 2.56990984 -S -0.00292966 4.99594143 5.89745681 -S 1.93776171 1.75467105 4.38048620 -S 1.93809889 1.75617749 0.75841324 -S 0.00295491 0.94409191 7.71241731 -S 1.94772506 5.80651415 2.56910084 -S -0.00345971 4.99688895 9.52806783 4 -Lattice="3.7711153716 0.0008491115 1.9636823845 1.0238635587 3.6261060769 2.6385557269 0.0025100555 -0.0026406662 4.599272895" Properties=species:S:1:pos:R:3 material_id=wbm-4-19073 energy=-14.872 dataset=MatBench pbc="T T T" +Lattice="3.7711153716 0.0008491115 1.9636823845 1.0238635587 3.6261060769 2.6385557269 0.0025100555 -0.0026406662 4.599272895" Properties=species:S:1:pos:R:3 material_id=wbm-4-19073 energy=-14.872 dataset=MatBench index=59 pbc="T T T" Mg 1.02613671 3.62314472 7.23722666 Mg 2.39884483 1.81170998 4.59982452 Ag 1.19992591 0.90614599 2.30035539 Rh 3.59769964 2.71893650 6.90268855 -6 -Lattice="4.2871599003 -0.0015111545 -0.0012024403 -0.0029702172000000003 4.2290544727 2.441588952 -0.0018722299 -0.001580687 4.8856796127" Properties=species:S:1:pos:R:3 material_id=wbm-4-20936 energy=-48.965 dataset=MatBench pbc="T T T" -Eu -0.02079859 0.03827814 0.01913621 -Mn 2.14566819 1.88762085 1.08901782 -Mn 2.14629433 0.12633886 2.25668822 -Mn 2.14501367 2.00460208 3.86734176 -Pd 0.00207141 2.90237664 4.93009201 -Pd 0.00280586 1.49361936 2.49054697 8 -Lattice="6.115125573 0.0083066612 3.3952307754 -1.8587935867 5.8358810521 3.3889346418 0.47445718940000003 0.6466728685 6.3791037809" Properties=species:S:1:pos:R:3 material_id=wbm-3-40013 energy=-35.078 dataset=MatBench pbc="T T T" +Lattice="6.115125573 0.0083066612 3.3952307754 -1.8587935867 5.8358810521 3.3889346418 0.47445718940000003 0.6466728685 6.3791037809" Properties=species:S:1:pos:R:3 material_id=wbm-3-40013 energy=-35.078 dataset=MatBench index=60 pbc="T T T" K 5.14817104 2.86823957 5.15775901 K 1.26345188 1.73241197 4.95351183 Mg 1.15079437 5.77506170 5.17015645 @@ -55398,16 +14993,8 @@ S 0.59681791 0.28124250 2.02691959 S 4.24803198 2.77297723 8.94921806 S 1.61293662 5.27252068 9.39110820 S 2.80240865 4.38357983 6.32397639 -6 -Lattice="4.0044716246 0.0007583474000000001 -0.00015303580000000002 2.002892551 3.4680231657 0.0006255497 -0.0003026502 0.0016006660000000002 8.0029936693" Properties=species:S:1:pos:R:3 material_id=wbm-5-14177 energy=-30.781 dataset=MatBench pbc="T T T" -Na 0.00152874 0.00093000 4.00121107 -Dy 0.00001392 -0.00102750 0.00069762 -Ni 4.00452893 2.31352280 6.29995814 -Ni 2.00128397 1.15763026 1.70530521 -As 4.00377984 2.31309989 1.82451590 -As 2.00283634 1.15740925 6.17674128 8 -Lattice="6.4347072668 0.0001401575 -3.3125210388 -1.7050301196 6.2050725843 -3.3131688173000002 0.0022906382000000003 0.0021793933 7.9120907003" Properties=species:S:1:pos:R:3 material_id=wbm-4-23362 energy=-23.151 dataset=MatBench pbc="T T T" +Lattice="6.4347072668 0.0001401575 -3.3125210388 -1.7050301196 6.2050725843 -3.3131688173000002 0.0022906382000000003 0.0021793933 7.9120907003" Properties=species:S:1:pos:R:3 material_id=wbm-4-23362 energy=-23.151 dataset=MatBench index=61 pbc="T T T" Na 4.40090745 1.55308097 0.64353338 Na 2.36522512 3.10313312 -3.31294996 Tl 0.33207469 4.65420796 0.64134605 @@ -55417,13 +15004,13 @@ Te 3.86143021 0.58750919 3.55045253 Te -0.31181006 4.06953956 3.34955230 Te 1.57686355 2.32826417 -0.40450267 4 -Lattice="4.2033240348 -0.0022219823 2.4232430717 1.401110098 3.9576932537 2.4196154842 0.0007386543 -0.0039237549000000005 4.8452097623" Properties=species:S:1:pos:R:3 material_id=wbm-4-33511 energy=-21.652 dataset=MatBench pbc="T T T" +Lattice="4.2033240348 -0.0022219823 2.4232430717 1.401110098 3.9576932537 2.4196154842 0.0007386543 -0.0039237549000000005 4.8452097623" Properties=species:S:1:pos:R:3 material_id=wbm-4-33511 energy=-21.652 dataset=MatBench index=62 pbc="T T T" Sc 2.80357985 1.97484093 4.84454093 Sc -0.00115783 -0.00084991 -0.00006361 Ga 4.20358472 2.96455035 7.26696316 Sn 1.40175245 0.98877989 2.42066199 9 -Lattice="3.9120698664 0.0020374334 0.0011198687 0.0020761007000000002 6.0018587378 -3.461285149 0.0018984929 0.0027805012 6.9273859231" Properties=species:S:1:pos:R:3 material_id=wbm-4-14131 energy=-42.968 dataset=MatBench pbc="T T T" +Lattice="3.9120698664 0.0020374334 0.0011198687 0.0020761007000000002 6.0018587378 -3.461285149 0.0018984929 0.0027805012 6.9273859231" Properties=species:S:1:pos:R:3 material_id=wbm-4-14131 energy=-42.968 dataset=MatBench index=63 pbc="T T T" Ga 0.00278710 4.49472208 2.59609519 Ga -0.00094485 1.51215867 -0.87144711 Ga -0.00037985 -0.00027170 1.74286486 @@ -55434,13 +15021,13 @@ Pt 0.00186187 2.00261086 3.46228291 Pt 0.00425445 4.00148771 0.00428241 Pt 1.95617286 0.00083418 -0.00121493 4 -Lattice="3.8257384117 0.0568353127 2.6052203155 0.2247803905 3.8191914894 2.6021324537 0.0029457090000000003 -0.000847952 5.2061124977" Properties=species:S:1:pos:R:3 material_id=wbm-3-71153 energy=-16.519 dataset=MatBench pbc="T T T" +Lattice="3.8257384117 0.0568353127 2.6052203155 0.2247803905 3.8191914894 2.6021324537 0.0029457090000000003 -0.000847952 5.2061124977" Properties=species:S:1:pos:R:3 material_id=wbm-3-71153 energy=-16.519 dataset=MatBench index=64 pbc="T T T" In 2.02821734 1.93792446 5.20712806 In 0.23030332 3.81807975 7.80774532 Si 3.02835878 2.89787486 7.81225325 Pt 1.02103962 0.97723268 2.60131882 8 -Lattice="4.7112523087 -1.08836e-05 -2.4271972756 -1.7454878876 4.374435706 -3.4013102049 0.00040901450000000003 -0.00021920160000000002 5.8206056302" Properties=species:S:1:pos:R:3 material_id=wbm-5-6836 energy=-40.725 dataset=MatBench pbc="T T T" +Lattice="4.7112523087 -1.08836e-05 -2.4271972756 -1.7454878876 4.374435706 -3.4013102049 0.00040901450000000003 -0.00021920160000000002 5.8206056302" Properties=species:S:1:pos:R:3 material_id=wbm-5-6836 energy=-40.725 dataset=MatBench index=65 pbc="T T T" Na 1.52773342 2.26913988 -2.79928358 Os 0.04510765 0.08226244 0.11390840 F 0.93441040 0.41075390 4.29959441 @@ -55450,63 +15037,20 @@ F -0.71400782 2.86061678 2.76173980 F 1.66945654 3.50564913 -0.82600898 F 2.12252411 4.12822207 -4.07898687 4 -Lattice="4.1730149729 0.00021979290000000002 2.4098979366 1.3911569913 3.935386874 2.4099935855 0.00021096650000000002 0.0002663194 4.8194304719000005" Properties=species:S:1:pos:R:3 material_id=wbm-1-8087 energy=-16.32 dataset=MatBench pbc="T T T" +Lattice="4.1730149729 0.00021979290000000002 2.4098979366 1.3911569913 3.935386874 2.4099935855 0.00021096650000000002 0.0002663194 4.8194304719000005" Properties=species:S:1:pos:R:3 material_id=wbm-1-8087 energy=-16.32 dataset=MatBench index=66 pbc="T T T" Ca 2.78220636 1.96772752 4.81960486 Ca 0.00008779 -0.00009468 -0.00075176 Cu 1.38989086 0.98411549 2.40930090 Rh 4.17437826 2.95206509 7.23082900 -6 -Lattice="4.3342625134 5.64387e-05 -0.0004113015 0.00033316840000000003 4.4947765395 -2.5960311434000003 -0.0005368833 0.0001363867 5.1917799889" Properties=species:S:1:pos:R:3 material_id=wbm-2-40809 energy=-39.519 dataset=MatBench pbc="T T T" -Pr 0.00859866 0.00243620 0.00062883 -Pd -0.00120715 2.99645110 0.00113733 -Pd -0.00244953 1.49937986 2.59709922 -Rh 2.16557537 2.24303958 1.29499592 -Rh 2.16555848 2.24902410 -1.29833148 -Rh 2.16491050 -0.00000829 2.59558888 -5 -Lattice="3.7893985436 0.000501095 -1.4976724018 -0.5926298547000001 3.7421093365 -1.4985619785 0.0021800697 0.0012269539000000001 5.5413865013" Properties=species:S:1:pos:R:3 material_id=wbm-2-37889 energy=-29.99 dataset=MatBench pbc="T T T" -Lu 0.00211003 -0.00328791 0.00268722 -P 1.95835548 2.29488655 -0.59227444 -P 1.24049538 1.45295776 3.13595085 -Pd 0.50338058 2.80725327 1.27270728 -Pd 2.69355605 0.93586510 1.27123332 5 -Lattice="3.426499347 -0.0014508503000000002 -0.0133467696 -1.7145123983000001 2.9694373093 -0.0015433608 0.0113581397 0.0059326773000000005 8.7536686005" Properties=species:S:1:pos:R:3 material_id=wbm-1-29254 energy=-31.415 dataset=MatBench pbc="T T T" +Lattice="3.426499347 -0.0014508503000000002 -0.0133467696 -1.7145123983000001 2.9694373093 -0.0015433608 0.0113581397 0.0059326773000000005 8.7536686005" Properties=species:S:1:pos:R:3 material_id=wbm-1-29254 energy=-31.415 dataset=MatBench index=67 pbc="T T T" Mn 1.71469798 0.99064589 3.97264178 Mn -0.00086695 -0.00189199 -0.00102957 Mn 0.00720704 1.98287672 4.76849525 Bi 1.72004934 0.99245740 6.89793861 Bi 0.00560277 1.98375027 1.83951094 -4 -Lattice="4.1606277901 -0.00013064320000000002 2.4041274396 1.3858280203 3.9251904901 2.4057293095 -0.000526592 0.0015894198 4.809167131" Properties=species:S:1:pos:R:3 material_id=wbm-1-14618 energy=-25.749 dataset=MatBench pbc="T T T" -Er -0.00008462 0.00032842 0.00024549 -Er 2.77283939 1.96376594 4.81067251 -Os 4.16018841 2.94499873 7.21488799 -Au 1.38596174 0.98087688 2.40272984 -8 -Lattice="4.9257273971 -0.11683297100000001 2.8809184748 1.7523602878000002 4.6054713605 2.8806945369 -0.0067945749 -0.0048366385000000005 5.6949086782" Properties=species:S:1:pos:R:3 material_id=wbm-4-10527 energy=-50.958 dataset=MatBench pbc="T T T" -Tm 3.34210277 2.24168849 5.72516280 -Cr 0.00067336 -0.00069728 -0.00151998 -F 2.47888852 3.51295638 4.19794758 -F 4.18829177 0.97010438 4.19557390 -F 2.48113504 3.51020668 7.25979805 -F 4.18782605 0.97202256 7.26186717 -F 1.53383829 1.03184076 5.71255796 -F 5.13677007 3.45518415 5.74644986 -10 -Lattice="3.6423624966 -0.0012045908 0.0005832332 -0.002365203 7.165472555 0.0024796776 0.0011433691 0.0024797551 7.1723614078" Properties=species:S:1:pos:R:3 material_id=wbm-3-40809 energy=-59.742 dataset=MatBench pbc="T T T" -Pr 1.82236492 2.34671296 1.24461306 -Pr 1.82320116 1.23617494 4.82953410 -Pr 1.82157576 4.82255277 5.93228862 -Pr 1.82429633 5.92675553 2.35081401 -Mn 0.00332788 4.32259831 0.75257570 -Mn 0.00072121 6.42283161 4.33866821 -Mn -0.01779553 0.74956788 2.83229800 -Mn -0.00507547 2.83899837 6.41821860 -Tl 0.00339412 0.00317870 0.00129674 -Tl 0.00321636 3.58400518 3.58764432 7 -Lattice="3.9112619274 -0.0002800638 0.0007448114 -0.0002800176 3.9096147912 0.0003126542 0.0013208749 0.0005605945 6.7375353141000005" Properties=species:S:1:pos:R:3 material_id=wbm-1-45524 energy=-49.941 dataset=MatBench pbc="T T T" +Lattice="3.9112619274 -0.0002800638 0.0007448114 -0.0002800176 3.9096147912 0.0003126542 0.0013208749 0.0005605945 6.7375353141000005" Properties=species:S:1:pos:R:3 material_id=wbm-1-45524 energy=-49.941 dataset=MatBench index=68 pbc="T T T" Cd 1.95412814 1.95511358 -0.00046769 P 0.00151473 0.00081029 3.36855607 Ir -0.00010965 1.95499738 1.99605664 @@ -55515,7 +15059,7 @@ Ir 1.95656095 -0.00067016 1.99498868 Ir 1.95658719 0.00024071 4.74174273 Ir 0.00053706 -0.00069565 0.00114314 7 -Lattice="3.6085893621 0.0001190284 0.0005783168 0.0001190193 3.6078051117000003 0.0001438743 0.0010214131000000001 0.0002532888 6.5300592439" Properties=species:S:1:pos:R:3 material_id=wbm-4-37889 energy=-43.862 dataset=MatBench pbc="T T T" +Lattice="3.6085893621 0.0001190284 0.0005783168 0.0001190193 3.6078051117000003 0.0001438743 0.0010214131000000001 0.0002532888 6.5300592439" Properties=species:S:1:pos:R:3 material_id=wbm-4-37889 energy=-43.862 dataset=MatBench index=69 pbc="T T T" Ti 1.80325074 1.80617929 0.00036506 Ni -0.00041319 1.80254745 1.76506526 Ni 0.00035600 1.80332118 4.76536141 @@ -55524,7 +15068,7 @@ Ni 1.80614267 0.00064585 4.76573754 Ni -0.00048916 0.00045656 -0.00025252 As 0.00146568 -0.00131589 3.26576431 9 -Lattice="2.8885661699 0.0001541532 0.0012281231 0.0001223328 6.0568992723 -3.499365399 0.0019176598 -0.0004707202 6.9979273743" Properties=species:S:1:pos:R:3 material_id=wbm-5-20332 energy=-55.119 dataset=MatBench pbc="T T T" +Lattice="2.8885661699 0.0001541532 0.0012281231 0.0001223328 6.0568992723 -3.499365399 0.0019176598 -0.0004707202 6.9979273743" Properties=species:S:1:pos:R:3 material_id=wbm-5-20332 energy=-55.119 dataset=MatBench index=70 pbc="T T T" Ga 0.00192575 4.33001667 2.50099724 Ga 0.00023784 1.72421235 -0.99575999 Ga -0.00150470 0.00065048 1.99150612 @@ -55534,52 +15078,20 @@ Si 1.44595862 2.25471619 1.30211839 Ru -0.00454370 2.01771000 3.50026567 Ru 0.00681221 4.03809411 0.00042589 Ru 1.44433094 -0.00192525 0.00058390 -6 -Lattice="3.3777655198 0.0036305672 -0.0004999473 0.0036288001 3.3741435354 0.0018371865000000002 -0.0012244598 0.0043356211 8.8790131416" Properties=species:S:1:pos:R:3 material_id=wbm-3-45159 energy=-37.094 dataset=MatBench pbc="T T T" -Dy 0.84103136 0.84685703 5.65045372 -Dy 2.53278633 2.53151547 3.23089835 -In 2.53552416 2.53258497 7.89747604 -In 0.84730706 0.83971681 0.98897314 -N 2.53382352 2.54696287 5.52926930 -N 0.85003716 0.84869205 3.34398047 4 -Lattice="4.3987161713 0.0002707298 2.5397524349 1.4664564915 4.146469872 2.5398173552000003 0.0008923413 0.0007104875 5.0779592987" Properties=species:S:1:pos:R:3 material_id=wbm-1-28854 energy=-21.352 dataset=MatBench pbc="T T T" +Lattice="4.3987161713 0.0002707298 2.5397524349 1.4664564915 4.146469872 2.5398173552000003 0.0008923413 0.0007104875 5.0779592987" Properties=species:S:1:pos:R:3 material_id=wbm-1-28854 energy=-21.352 dataset=MatBench index=71 pbc="T T T" Y 0.00075709 -0.00005165 0.00057679 Y 2.93296942 2.07357178 5.07808534 Mg 1.46596462 1.03760968 2.54021818 Pd 4.39940638 3.11004683 7.61741332 4 -Lattice="5.2332645868 -0.0014525981 3.0210254075 1.7441577882 4.9322573687 3.0191101378 0.0003048675 -0.0021300503 6.0415228107" Properties=species:S:1:pos:R:3 material_id=wbm-2-30613 energy=-6.036 dataset=MatBench pbc="T T T" +Lattice="5.2332645868 -0.0014525981 3.0210254075 1.7441577882 4.9322573687 3.0191101378 0.0003048675 -0.0021300503 6.0415228107" Properties=species:S:1:pos:R:3 material_id=wbm-2-30613 energy=-6.036 dataset=MatBench index=72 pbc="T T T" K -0.00005068 0.00124978 0.00057427 K 3.48938609 2.46615996 6.04240215 Na 1.74560178 1.23034019 3.02027638 In 5.23165369 3.69526215 9.05923475 -12 -Lattice="5.7059290097 -0.0007256943 -0.0003929736 -2.8535930122 4.9422490308 0.00042569360000000003 -0.0006168936000000001 0.00041441570000000003 9.0412800102" Properties=species:S:1:pos:R:3 material_id=wbm-3-34013 energy=-58.006 dataset=MatBench pbc="T T T" -Dy 2.85630710 1.64749094 8.55267100 -Dy 0.00967838 3.30232756 4.03290894 -Dy 2.86144822 1.65088496 5.01273079 -Dy 0.01003880 3.30409123 0.49336477 -In -1.42972910 4.11992542 6.77901696 -In 2.85401595 3.29508949 2.25798571 -In 1.42330439 0.82135762 2.26152747 -In 1.42569646 4.11567794 6.78072946 -In 0.00016627 1.64553996 6.77962992 -In 4.27979589 0.82552755 2.25804570 -Ir -0.01808370 -0.01031855 4.51971230 -Ir -0.01435162 -0.00769810 -0.00111935 -8 -Lattice="3.9262166389 0.0016710361000000001 -1.0152156498 0.0026733894 4.1401142049 0.0037836795 0.0390793553 0.0080248816 8.9358092364" Properties=species:S:1:pos:R:3 material_id=wbm-3-20658 energy=-39.077 dataset=MatBench pbc="T T T" -Lu 0.30411246 3.10506454 1.80802415 -Lu 3.66708908 1.03310480 6.11849865 -Cu 1.33902121 3.10856162 5.52551184 -Cu 2.62787359 1.04087786 2.39729364 -Ge 1.83231668 1.03989027 0.21122857 -Ge 2.13373266 3.11629683 7.71339326 -Ge 1.00643297 1.04262192 4.24480340 -Ge 2.96129887 3.11282266 3.67875555 7 -Lattice="5.273807956 0.0029105113000000003 -3.0360162219 -1.7401754432 4.9711472 -3.0338223937 -0.0981804731 -0.1357156085 5.9369015445" Properties=species:S:1:pos:R:3 material_id=wbm-2-30741 energy=-36.378 dataset=MatBench pbc="T T T" +Lattice="5.273807956 0.0029105113000000003 -3.0360162219 -1.7401754432 4.9711472 -3.0338223937 -0.0981804731 -0.1357156085 5.9369015445" Properties=species:S:1:pos:R:3 material_id=wbm-2-30741 energy=-36.378 dataset=MatBench index=73 pbc="T T T" Na 1.66359566 2.35730169 2.89919205 Mn 5.27465797 -0.00187695 -3.03746975 P -0.03541412 3.65823232 -0.06412676 @@ -55588,14 +15100,14 @@ S 2.05002115 3.29235357 0.28582234 S 0.35622980 0.08198592 3.88241629 S 0.06205293 4.48632309 -2.04029676 5 -Lattice="5.0309992218 -0.0013065934000000001 -1.7781104846 -2.5172011666 4.3573712918 -1.7797226961 0.0006714787 -0.0008115492 5.336230673" Properties=species:S:1:pos:R:3 material_id=wbm-2-37592 energy=-10.423 dataset=MatBench pbc="T T T" +Lattice="5.0309992218 -0.0013065934000000001 -1.7781104846 -2.5172011666 4.3573712918 -1.7797226961 0.0006714787 -0.0008115492 5.336230673" Properties=species:S:1:pos:R:3 material_id=wbm-2-37592 energy=-10.423 dataset=MatBench index=74 pbc="T T T" Hg 2.51522549 -0.00022476 -0.88842872 Hg 1.25663830 2.17820301 0.88983400 Hg 0.00015531 0.00022012 2.66722139 Hg -1.25802848 2.17797447 -0.88921275 Os 0.00047891 -0.00091969 -0.00101643 9 -Lattice="3.8223343937000003 0.00044444 9.66442e-05 0.0006570722 6.6157083227 -3.8227872966 0.00018216100000000002 -0.0022636033 7.6416538892" Properties=species:S:1:pos:R:3 material_id=wbm-2-19332 energy=-68.317 dataset=MatBench pbc="T T T" +Lattice="3.8223343937000003 0.00044444 9.66442e-05 0.0006570722 6.6157083227 -3.8227872966 0.00018216100000000002 -0.0022636033 7.6416538892" Properties=species:S:1:pos:R:3 material_id=wbm-2-19332 energy=-68.317 dataset=MatBench index=75 pbc="T T T" Zr 1.91039563 2.63110256 1.52041340 Zr 0.00037049 -0.00126178 1.89205021 Zr 0.00216336 1.63896544 -0.94748530 @@ -55606,7 +15118,7 @@ Ga 1.91198100 0.00096738 0.00036883 Sb -0.00005204 4.40982204 -0.00231329 Sb 0.00030325 2.20350783 3.81998590 8 -Lattice="5.4274016567 7.1318e-06 2.3814417615 2.1922263832 4.9673861338 2.3808247946 -0.3186876547 -0.2085520801 8.1104872278" Properties=species:S:1:pos:R:3 material_id=wbm-1-47394 energy=-29.177 dataset=MatBench pbc="T T T" +Lattice="5.4274016567 7.1318e-06 2.3814417615 2.1922263832 4.9673861338 2.3808247946 -0.3186876547 -0.2085520801 8.1104872278" Properties=species:S:1:pos:R:3 material_id=wbm-1-47394 energy=-29.177 dataset=MatBench index=76 pbc="T T T" Rb 3.65834999 2.38021413 6.42102377 Rb 6.92755190 4.51657286 6.34049274 Rb 0.37196837 0.24245461 6.53607069 @@ -55615,40 +15127,14 @@ Sb 5.52267964 3.60073545 9.54812083 Pd 2.71049390 -0.00553948 1.19418185 Pd 3.81175786 2.48500428 2.38966175 Pd 1.09098816 2.48482999 1.19253066 -10 -Lattice="4.1990824564 0.0009924349 -0.00043654200000000005 0.0009926547 4.2022821892 -0.000371413 -0.0011159753 -0.0009354831 11.0691837776" Properties=species:S:1:pos:R:3 material_id=wbm-3-27366 energy=-36.342 dataset=MatBench pbc="T T T" -Sm 3.14839453 3.15331165 8.28731846 -Sm 1.04766221 1.05235952 2.77541135 -Ga 3.15158904 3.15121533 1.53852581 -Ga 3.14799086 1.05204865 5.53314111 -Ga 1.05263859 1.04896445 9.52949676 -Ga 1.04772703 3.15003693 5.53618548 -Ag 1.04907625 1.04978014 7.05373982 -Ag 1.05144671 3.15130099 -0.00011713 -Ag 3.15253921 1.05027794 0.00242452 -Ag 3.14684728 3.15333560 4.01656905 -6 -Lattice="4.46248071 0.0 2.7324813589999996e-16 -2.2312403584 3.8646216568 2.7324813589999996e-16 0.0 0.0 7.00063704" Properties=species:S:1:pos:R:3 material_id=wbm-2-2547 energy=-29.109 dataset=MatBench pbc="T T T" -Ce 0.00000000 0.00000000 3.50031852 -Ce 0.00000000 0.00000000 0.00000000 -Al 2.23124035 1.28820722 1.75015926 -Al -0.00000000 2.57641444 5.25047778 -Cu 2.23124035 1.28820722 5.25047778 -Cu -0.00000000 2.57641444 1.75015926 4 -Lattice="4.2112286003 -0.000699739 2.4317218085 1.4033542570000002 3.9701331067 2.4319447186 -0.0006608554 -0.00022731780000000002 4.8628795963" Properties=species:S:1:pos:R:3 material_id=wbm-4-17529 energy=-19.466 dataset=MatBench pbc="T T T" -K 4.21177275 2.97573657 7.29490836 -Ho 1.40098729 0.99440238 2.43267004 -Pt 2.80697022 1.98484535 4.86324153 -Pt 4.21172331 -0.00210627 7.29359579 -4 -Lattice="3.9068187747 0.0009794707 2.2565354228 1.3027805068 3.6844966981000002 2.2572608017 0.0002428567 0.0010592487 4.5126328292" Properties=species:S:1:pos:R:3 material_id=wbm-1-35845 energy=-35.58 dataset=MatBench pbc="T T T" +Lattice="3.9068187747 0.0009794707 2.2565354228 1.3027805068 3.6844966981000002 2.2572608017 0.0002428567 0.0010592487 4.5126328292" Properties=species:S:1:pos:R:3 material_id=wbm-1-35845 energy=-35.58 dataset=MatBench index=77 pbc="T T T" Hf -0.00018160 -0.00003403 -0.00023478 Hf 2.60499912 1.84282971 4.51300743 Ni 1.30327003 0.91905750 2.25596939 Rh 3.90668477 2.76794258 6.77090379 9 -Lattice="4.0548662551 -0.0003704291 -0.0004531284 -0.0001325513 6.4321234752 -3.7138190935 -0.0007180105 0.0014666246000000001 7.430178723" Properties=species:S:1:pos:R:3 material_id=wbm-4-14645 energy=-55.548 dataset=MatBench pbc="T T T" +Lattice="4.0548662551 -0.0003704291 -0.0004531284 -0.0001325513 6.4321234752 -3.7138190935 -0.0007180105 0.0014666246000000001 7.430178723" Properties=species:S:1:pos:R:3 material_id=wbm-4-14645 energy=-55.548 dataset=MatBench index=78 pbc="T T T" Y 0.00022922 0.00255445 4.35288115 Y 0.00194788 3.76535516 -2.17556474 Y -0.00090309 2.66318206 1.53861411 @@ -55659,7 +15145,7 @@ Ge 2.02782797 2.14538335 3.71343365 Ge 2.02759469 4.29065005 0.00140705 Ru 0.00006495 0.00011799 0.00008234 12 -Lattice="5.1795960541 -0.45570475200000005 -0.8301957831000001 -1.1206117337000001 5.0875711559 -0.8363396080000001 -0.16802836070000002 -0.1972798782 7.9699043811" Properties=species:S:1:pos:R:3 material_id=wbm-1-45313 energy=-72.186 dataset=MatBench pbc="T T T" +Lattice="5.1795960541 -0.45570475200000005 -0.8301957831000001 -1.1206117337000001 5.0875711559 -0.8363396080000001 -0.16802836070000002 -0.1972798782 7.9699043811" Properties=species:S:1:pos:R:3 material_id=wbm-1-45313 energy=-72.186 dataset=MatBench index=79 pbc="T T T" Mn -0.98272226 4.25946003 2.66787325 Mn 2.67706219 2.07567420 2.96884263 Mn 1.63168041 2.83731001 6.95304290 @@ -55673,7 +15159,7 @@ P 2.87697412 4.23259529 3.63961303 I 1.76510994 0.16356484 7.22893962 I 0.00523656 1.84749288 3.22467508 12 -Lattice="3.2514614017 -6.39261e-05 -0.0001499259 -0.000104221 5.0120393713 -0.002513548 -0.0002155791 -0.0024387235 5.0199315582" Properties=species:S:1:pos:R:3 material_id=wbm-3-32058 energy=-63.372 dataset=MatBench pbc="T T T" +Lattice="3.2514614017 -6.39261e-05 -0.0001499259 -0.000104221 5.0120393713 -0.002513548 -0.0002155791 -0.0024387235 5.0199315582" Properties=species:S:1:pos:R:3 material_id=wbm-3-32058 energy=-63.372 dataset=MatBench index=80 pbc="T T T" Ti 0.81343191 3.75543340 2.50700099 Ti 2.43921475 1.24939134 2.50814898 Ti 0.81298964 1.25386436 5.01879900 @@ -55687,7 +15173,7 @@ H 0.81200285 3.05336441 4.32917852 H 2.43898814 4.45941671 1.82013799 H 0.81128172 0.54239306 3.19874405 12 -Lattice="5.5056562552 0.0002632877 -0.0004577028 -2.7526001077 4.7681951732000005 -0.0001386272 -0.0007306194 -0.0006785140000000001 8.44630878" Properties=species:S:1:pos:R:3 material_id=wbm-4-5496 energy=-51.262 dataset=MatBench pbc="T T T" +Lattice="5.5056562552 0.0002632877 -0.0004577028 -2.7526001077 4.7681951732000005 -0.0001386272 -0.0007306194 -0.0006785140000000001 8.44630878" Properties=species:S:1:pos:R:3 material_id=wbm-4-5496 energy=-51.262 dataset=MatBench index=81 pbc="T T T" Ca 2.75116763 1.58985878 8.00582404 Ca -0.00162130 3.17886069 3.78260996 Ca 2.75198102 1.58962766 4.66249454 @@ -55701,19 +15187,19 @@ Ga 4.15807692 0.77527847 2.11059090 Ir 0.00218057 -0.00134812 4.22321241 Ir 0.00334144 -0.00110165 -0.00023813 4 -Lattice="3.7089394849 0.0 2.14135721 1.2363131616 3.496821681 2.14135721 0.0 0.0 4.28271442" Properties=species:S:1:pos:R:3 material_id=wbm-1-60760 energy=-16.995 dataset=MatBench pbc="T T T" +Lattice="3.7089394849 0.0 2.14135721 1.2363131616 3.496821681 2.14135721 0.0 0.0 4.28271442" Properties=species:S:1:pos:R:3 material_id=wbm-1-60760 energy=-16.995 dataset=MatBench index=82 pbc="T T T" Zn 3.70893948 2.62261626 6.42407163 Ga 1.23631316 0.87420542 2.14135721 Pd 2.47262632 1.74841084 4.28271442 Pd 0.00000000 0.00000000 0.00000000 4 -Lattice="3.9493472297 0.00037254080000000004 2.2796032701 1.3167577638 3.7229243063 2.2796770395 -0.0001468231 -1.3454400000000001e-05 4.5594607777" Properties=species:S:1:pos:R:3 material_id=wbm-3-42517 energy=-25.549 dataset=MatBench pbc="T T T" +Lattice="3.9493472297 0.00037254080000000004 2.2796032701 1.3167577638 3.7229243063 2.2796770395 -0.0001468231 -1.3454400000000001e-05 4.5594607777" Properties=species:S:1:pos:R:3 material_id=wbm-3-42517 energy=-25.549 dataset=MatBench index=83 pbc="T T T" Mn 1.31466186 0.93258071 2.27766226 Bi 3.94956629 2.79249713 6.83865475 Pt 0.00141369 -0.00101345 0.00173342 Pt 2.63329542 1.86086070 4.56006120 8 -Lattice="4.4972729161 8.62937e-05 0.0004971708000000001 8.63097e-05 4.4967017631 0.0004985177 0.000497185 0.0004985072 4.496799455" Properties=species:S:1:pos:R:3 material_id=wbm-1-29316 energy=-63.326 dataset=MatBench pbc="T T T" +Lattice="4.4972729161 8.62937e-05 0.0004971708000000001 8.63097e-05 4.4967017631 0.0004985177 0.000497185 0.0004985072 4.496799455" Properties=species:S:1:pos:R:3 material_id=wbm-1-29316 energy=-63.326 dataset=MatBench index=84 pbc="T T T" Mn 2.24840700 1.12466096 0.00124533 Mn 2.24895543 3.37306540 0.00085685 Mn 1.12577253 -0.00077074 2.24800795 @@ -55722,14 +15208,8 @@ Mn -0.00084395 2.24808294 1.12335114 Mn -0.00036291 2.24949472 3.37164162 Pd 2.24835285 2.24827256 2.24882161 Pd -0.00014674 0.00010460 -0.00013193 -4 -Lattice="3.9723311161 -0.0007382389 2.2930986735 1.3234901518 3.744457793 2.2929673887 -0.0002467711 -0.0003352836 4.5866247673" Properties=species:S:1:pos:R:3 material_id=wbm-1-61776 energy=-36.28 dataset=MatBench pbc="T T T" -Sm 1.32383488 0.93400653 2.29283743 -Zr 3.97093385 2.80826087 6.87858581 -Os 0.00036577 0.00031038 0.00061628 -Os 2.64822725 1.87249863 4.58699673 10 -Lattice="4.027002112 0.0008756546 8.30904e-05 -2.0127427519 3.4884934048 -0.0001326496 0.0003493535 -0.0004402183 17.1945406185" Properties=species:S:1:pos:R:3 material_id=wbm-4-23719 energy=-40.56 dataset=MatBench pbc="T T T" +Lattice="4.027002112 0.0008756546 8.30904e-05 -2.0127427519 3.4884934048 -0.0001326496 0.0003493535 -0.0004402183 17.1945406185" Properties=species:S:1:pos:R:3 material_id=wbm-4-23719 energy=-40.56 dataset=MatBench index=85 pbc="T T T" Sr 0.00048767 -0.00168459 10.59307428 Sr -0.00094564 -0.00186185 1.99659390 Sr -0.00133833 -0.00120136 6.60590365 @@ -55741,7 +15221,7 @@ Ni -0.00020218 2.32501590 0.00628746 Br 2.01594843 1.16773001 12.89107008 Br 0.00408801 2.33055347 4.29261962 6 -Lattice="4.9792250571 0.000284079 2.8750511452 1.6598339401 4.6951744684 2.8753552534 -0.00037105980000000003 0.0001100775 5.7507449728" Properties=species:S:1:pos:R:3 material_id=wbm-1-18354 energy=-17.915 dataset=MatBench pbc="T T T" +Lattice="4.9792250571 0.000284079 2.8750511452 1.6598339401 4.6951744684 2.8753552534 -0.00037105980000000003 0.0001100775 5.7507449728" Properties=species:S:1:pos:R:3 material_id=wbm-1-18354 energy=-17.915 dataset=MatBench index=86 pbc="T T T" Sr 3.32075772 0.58647237 2.87441482 Sr 3.31945351 4.10834760 8.62324650 Ga 0.83091639 2.34870588 1.43879336 @@ -55749,7 +15229,7 @@ Ga 0.82836815 2.34799230 4.31218642 Ga 3.31801629 2.34768992 5.75106387 Ga -0.00001728 -0.00057059 2.87812230 6 -Lattice="4.5288506107 0.0005257293000000001 0.00014919530000000002 -2.2639701438 3.9232916132 0.0009342849 0.0003421189 0.0026735194 9.8866505335" Properties=species:S:1:pos:R:3 material_id=wbm-4-260 energy=-19.991 dataset=MatBench pbc="T T T" +Lattice="4.5288506107 0.0005257293000000001 0.00014919530000000002 -2.2639701438 3.9232916132 0.0009342849 0.0003421189 0.0026735194 9.8866505335" Properties=species:S:1:pos:R:3 material_id=wbm-4-260 energy=-19.991 dataset=MatBench index=87 pbc="T T T" Ba 0.00010026 0.00147773 7.41664887 Ba -0.00007068 0.00014109 2.47332327 Al 2.26499386 1.30978275 4.94182247 @@ -55757,21 +15237,13 @@ Al 0.00055584 2.61857217 9.88762583 Al 0.00038486 2.61723532 4.94425071 Al 2.26482316 1.30844619 -0.00155260 4 -Lattice="3.2638312189 8.969860000000001e-05 0.0014156053 -1.63183766 2.8307853494 -0.000478282 0.0020226407000000003 0.0006301966000000001 6.2718595276" Properties=species:S:1:pos:R:3 material_id=wbm-1-50512 energy=-23.652 dataset=MatBench pbc="T T T" +Lattice="3.2638312189 8.969860000000001e-05 0.0014156053 -1.63183766 2.8307853494 -0.000478282 0.0020226407000000003 0.0006301966000000001 6.2718595276" Properties=species:S:1:pos:R:3 material_id=wbm-1-50512 energy=-23.652 dataset=MatBench index=88 pbc="T T T" Co 0.00367571 1.88857058 6.17681513 Co 1.63222098 0.94321875 3.04184923 S 1.63296015 0.94341547 0.87991834 S -0.00031877 1.88796322 4.01497592 -6 -Lattice="3.967003957 0.0211150786 0.12050622500000001 0.0022117782000000002 3.8078639953 -0.8443417638 0.2753017741 -0.11168376990000001 8.0777701888" Properties=species:S:1:pos:R:3 material_id=wbm-5-1851 energy=-33.184 dataset=MatBench pbc="T T T" -Dy 3.28892681 2.22986080 5.37415254 -Dy 0.94915744 1.48962110 1.98094137 -As 3.26852912 0.78198069 7.96659799 -As 0.98549808 2.93118556 -0.61358773 -As 2.90939356 3.56034481 2.34300162 -As 1.33204754 0.15888913 5.01069900 11 -Lattice="6.9409969708 0.0004958956 -2.4547479458 -3.469947137 6.0121378299 -2.4544032494 1.53128e-05 0.0004487321 7.3642872245" Properties=species:S:1:pos:R:3 material_id=wbm-4-4605 energy=-50.274 dataset=MatBench pbc="T T T" +Lattice="6.9409969708 0.0004958956 -2.4547479458 -3.469947137 6.0121378299 -2.4544032494 1.53128e-05 0.0004487321 7.3642872245" Properties=species:S:1:pos:R:3 material_id=wbm-4-4605 energy=-50.274 dataset=MatBench index=89 pbc="T T T" Ba -1.73405078 3.00638066 2.45632626 Ba 3.47014814 -0.00079872 2.45437267 Ba 1.73768359 3.00647001 -2.45399173 @@ -55783,16 +15255,8 @@ Pb -0.00289022 0.00041927 2.88290083 Pb 2.10990936 3.65958987 1.49497680 Pb -1.36168002 2.35483835 -0.96117291 Pb 2.71957923 -0.00036741 -0.96163267 -6 -Lattice="4.099321163 -0.0002937098 0.0002632344 -0.000426527 5.3534095638 0.0006826707 0.0005554815 0.0010571755 8.6189413449" Properties=species:S:1:pos:R:3 material_id=wbm-5-19526 energy=-30.768 dataset=MatBench pbc="T T T" -Er -0.00249237 2.67836436 7.39649005 -Er 2.05414026 0.00087481 1.22611040 -Se 2.05134654 2.67677572 0.73153997 -Se 0.00400611 0.00036527 7.88863012 -Br 2.04335654 2.67808810 5.53939274 -Br -0.00034869 -0.00162295 3.07607961 10 -Lattice="5.6590362478 0.2558579668 -2.7469323961 -4.884068302 5.5876822665 -2.2738256239 0.2503895592 -0.2840803333 7.7459840482" Properties=species:S:1:pos:R:3 material_id=wbm-3-22884 energy=-55.188 dataset=MatBench pbc="T T T" +Lattice="5.6590362478 0.2558579668 -2.7469323961 -4.884068302 5.5876822665 -2.2738256239 0.2503895592 -0.2840803333 7.7459840482" Properties=species:S:1:pos:R:3 material_id=wbm-3-22884 energy=-55.188 dataset=MatBench index=90 pbc="T T T" K -0.76814138 4.23878985 -1.14397301 K -2.31620358 2.64759792 2.73107481 K 1.79655165 1.30270663 3.85866850 @@ -55804,7 +15268,7 @@ F 0.53825162 1.60124459 -1.13921425 F 1.99660051 4.33798684 1.46334349 F -0.97877697 1.24241632 1.23183166 7 -Lattice="4.3282509429000005 0.0004047001 1.2136469882 1.6850622979 5.2352309653 2.3218956258 0.015632941 0.1710894016 8.2909236722" Properties=species:S:1:pos:R:3 material_id=wbm-2-49092 energy=-20.03 dataset=MatBench pbc="T T T" +Lattice="4.3282509429000005 0.0004047001 1.2136469882 1.6850622979 5.2352309653 2.3218956258 0.015632941 0.1710894016 8.2909236722" Properties=species:S:1:pos:R:3 material_id=wbm-2-49092 energy=-20.03 dataset=MatBench index=91 pbc="T T T" Sr 1.45390245 2.71190375 3.14016351 Sr 4.57481277 2.69206551 8.68028800 Tl 2.16403202 -0.00220530 0.60673635 @@ -55812,20 +15276,8 @@ Tl 2.98772739 4.33192756 6.00975512 Tl 3.04036312 1.08333195 5.81914066 Au 2.20179565 4.79998248 8.82483260 Au 3.82833063 0.60337159 3.00530614 -10 -Lattice="3.8113832441 0.0007749802 0.0009053781 0.0015124506 7.231692796 -0.0027793917000000002 0.0017428348 -0.0027793961 7.2278081278" Properties=species:S:1:pos:R:3 material_id=wbm-2-40779 energy=-61.93 dataset=MatBench pbc="T T T" -Tm 1.90604254 1.20318539 4.81966323 -Tm 1.90511853 2.41244044 1.20118816 -Tm 1.90747750 4.81801135 6.02224652 -Tm 1.90746364 6.02992257 2.40935597 -Rh 0.00454425 2.66357397 6.27733410 -Rh 0.00410134 0.94600237 2.66974149 -Rh 0.00581406 6.28056989 4.55922069 -Rh 0.00334999 4.55959067 0.94386861 -Pb -0.00389002 0.00113914 0.00042458 -Pb -0.00260658 3.61722433 3.61139680 8 -Lattice="4.0890782081 -0.0002763692 0.00042707300000000004 -0.0006123958 8.3923562292 0.0019671011 0.0009280319 0.0019668941 8.390254998" Properties=species:S:1:pos:R:3 material_id=wbm-3-21489 energy=-26.091 dataset=MatBench pbc="T T T" +Lattice="4.0890782081 -0.0002763692 0.00042707300000000004 -0.0006123958 8.3923562292 0.0019671011 0.0009280319 0.0019668941 8.390254998" Properties=species:S:1:pos:R:3 material_id=wbm-3-21489 energy=-26.091 dataset=MatBench index=92 pbc="T T T" Cs -0.00108096 4.19051273 4.19115616 Cs -0.00413319 -0.00155474 -0.00562497 Cu 0.00206354 0.00158787 4.19519769 @@ -55835,53 +15287,36 @@ Te 2.04459696 7.29592410 3.10077884 Te 2.04758898 1.10247796 5.29512971 Te 2.04728256 5.29767247 7.29342777 5 -Lattice="3.6080981806 0.0018858684 -1.3877958205 -0.5296531295 3.5700981939 -1.3861653151 0.2961649434 0.3458954788 6.1658440371" Properties=species:S:1:pos:R:3 material_id=wbm-2-45482 energy=-32.36 dataset=MatBench pbc="T T T" +Lattice="3.6080981806 0.0018858684 -1.3877958205 -0.5296531295 3.5700981939 -1.3861653151 0.2961649434 0.3458954788 6.1658440371" Properties=species:S:1:pos:R:3 material_id=wbm-2-45482 energy=-32.36 dataset=MatBench index=93 pbc="T T T" Sr -0.00037468 -0.00101220 -0.00050504 Cr 2.72160149 1.06480052 1.69687674 Cr 0.65354054 2.85477225 1.69470452 Si 1.38064241 1.60522496 3.59664051 Si 1.99381023 2.31197356 -0.20395091 6 -Lattice="4.4019330447 0.0102272319 -2.2437190572 -2.7532582715 4.0783019132 -0.4504738574 0.0073503 -0.0099941881 4.9386514701" Properties=species:S:1:pos:R:3 material_id=wbm-1-40965 energy=-24.492 dataset=MatBench pbc="T T T" +Lattice="4.4019330447 0.0102272319 -2.2437190572 -2.7532582715 4.0783019132 -0.4504738574 0.0073503 -0.0099941881 4.9386514701" Properties=species:S:1:pos:R:3 material_id=wbm-1-40965 energy=-24.492 dataset=MatBench index=94 pbc="T T T" Na -1.37170813 2.03252546 2.24313742 Br -0.00074235 0.00069138 -0.00058362 O 1.50544444 0.15005821 -0.65369130 O -2.64952282 3.92913528 1.18724427 O -0.89770916 1.32928497 4.61070881 O 0.95140114 2.73930126 1.58990936 -5 -Lattice="3.8605078434 -0.0007254614 1.6124340889000002 1.164751034 4.6166252437 2.6390819686 -0.0043648626 -0.1697132066 5.4432579732" Properties=species:S:1:pos:R:3 material_id=wbm-2-52162 energy=-18.812 dataset=MatBench pbc="T T T" -Yb 3.89513558 3.12145039 6.95963887 -Yb 1.12220972 1.32585187 2.73279997 -Zn 0.00205243 -0.00123543 -0.00025786 -Pd 2.23440743 1.08298356 5.51620406 -Pd 2.78798285 3.36332276 4.18116302 4 -Lattice="3.5998415952 0.0246896863 -0.029101608900000003 0.024398625900000002 3.6191169065 -0.0198169451 -0.029125815500000003 -0.0201533009 3.6039913708" Properties=species:S:1:pos:R:3 material_id=wbm-1-38459 energy=-19.556 dataset=MatBench pbc="T T T" +Lattice="3.5998415952 0.0246896863 -0.029101608900000003 0.024398625900000002 3.6191169065 -0.0198169451 -0.029125815500000003 -0.0201533009 3.6039913708" Properties=species:S:1:pos:R:3 material_id=wbm-1-38459 energy=-19.556 dataset=MatBench index=95 pbc="T T T" Co 0.22616187 2.03274035 1.56303536 O -0.10831630 1.69177073 -0.01049735 O -0.12543804 -0.01025919 1.91186109 O 1.80042254 1.69653837 1.89731178 6 -Lattice="4.6712556197 0.0004003549 -9.0721e-06 0.0003443036 4.1904795307 -2.3901720757 -2.0635000000000002e-06 -0.0132405657 4.8439512555" Properties=species:S:1:pos:R:3 material_id=wbm-1-34105 energy=-48.445 dataset=MatBench pbc="T T T" +Lattice="4.6712556197 0.0004003549 -9.0721e-06 0.0003443036 4.1904795307 -2.3901720757 -2.0635000000000002e-06 -0.0132405657 4.8439512555" Properties=species:S:1:pos:R:3 material_id=wbm-1-34105 energy=-48.445 dataset=MatBench index=96 pbc="T T T" Nb 3.50342272 0.85814542 -0.48847631 Nb 1.17022869 3.33430691 -1.90081420 Pt 1.16684994 0.59161243 2.91073239 Pt 3.50334767 3.58444944 -0.45700852 Pt 3.50324765 2.20510673 1.99086722 Pt 1.16769897 1.97253761 0.46205848 -8 -Lattice="4.3747030845 0.0004944681 0.0005085010000000001 0.0006723147 5.2763448616 0.0022407635 0.0009013231 0.0029826634 6.0024162063" Properties=species:S:1:pos:R:3 material_id=wbm-3-5038 energy=-70.648 dataset=MatBench pbc="T T T" -Gd 0.00030869 3.96077712 4.36567740 -Gd -0.00280878 1.32082304 1.63856607 -Al 2.18935713 1.32001074 3.86020180 -Al 2.18879285 3.95471976 2.14628855 -Rh 0.00238012 1.32025322 4.92954783 -Rh 0.00126336 3.95822573 1.07552468 -Rh 2.18768935 0.00180953 0.00238767 -Rh 2.18748052 2.64052478 -0.00208573 12 -Lattice="4.5764519543 -0.0024252443 -0.7242801614000001 -0.1122374921 4.5758005201 -0.7261895679 -0.0389299999 -0.0460420438 14.5311153868" Properties=species:S:1:pos:R:3 material_id=wbm-2-9183 energy=-33.976 dataset=MatBench pbc="T T T" +Lattice="4.5764519543 -0.0024252443 -0.7242801614000001 -0.1122374921 4.5758005201 -0.7261895679 -0.0389299999 -0.0460420438 14.5311153868" Properties=species:S:1:pos:R:3 material_id=wbm-2-9183 energy=-33.976 dataset=MatBench index=97 pbc="T T T" Ca 3.07637647 4.31846670 11.97796010 Ca 2.03509947 0.91031780 5.43817087 Ca 1.34793977 0.20702635 1.10296958 @@ -55894,75 +15329,8 @@ In 0.14182779 1.31379869 8.27087836 In 3.56624368 2.47851894 0.28108842 In 4.28397834 3.21311100 4.80926207 In 0.86155824 2.04859683 12.79921273 -6 -Lattice="3.6242157739 6.886000000000001e-07 1.1337219823 1.6355366417 3.2372996624 1.1328725817 -0.0093547468 -0.0074178076 6.4020656824" Properties=species:S:1:pos:R:3 material_id=wbm-3-52598 energy=-50.588 dataset=MatBench pbc="T T T" -Ce 0.03431470 -0.00440632 0.01211450 -Y 2.62119892 1.61730195 4.33250304 -O 3.31261467 2.03728487 2.11787244 -O 1.92897797 1.18575375 6.54703716 -O 0.61605214 0.38867846 4.35911302 -O 4.61283578 2.85009365 4.30300405 8 -Lattice="4.5009443964999996 -0.0005798775 -0.0010420447 -2.2509744076000002 3.8976912714000003 -0.00021878700000000002 -0.0020636019000000003 -0.0016900766 8.9145605375" Properties=species:S:1:pos:R:3 material_id=wbm-2-39623 energy=-45.039 dataset=MatBench pbc="T T T" -Sm 0.00169326 2.59763866 2.22662912 -Sm 2.24846514 1.29839329 6.68428181 -Sn 0.00089778 0.00043562 0.00735616 -Sn -0.00055201 -0.00160891 4.46680653 -Pd 2.25142600 1.29970647 0.78498652 -Pd -0.00299495 2.59681370 5.24055500 -Pd 2.24763713 1.29754433 3.66527738 -Pd -0.00388499 2.59649578 8.12128686 -6 -Lattice="3.8904314078 0.5826169217 1.1363707828 2.2284320732 3.288133507 1.1320999563 0.2281561201 0.1681205221 5.7181609638" Properties=species:S:1:pos:R:3 material_id=wbm-5-15389 energy=-39.471 dataset=MatBench pbc="T T T" -Ce 3.17907633 2.02394620 3.99467716 -Ni -0.00196114 -0.00025243 -0.00027761 -O 3.76295190 2.37674611 1.88523044 -O 2.58327449 1.65899424 6.10090129 -O 1.01611758 0.64540806 4.10875043 -O 5.32808990 3.39233553 3.87729720 -4 -Lattice="4.3843180589 -0.0015784665000000001 2.5303516851 1.4610919284000001 4.1324057839 2.5288219178 0.00017407580000000002 -0.0017508867000000001 5.0604023063" Properties=species:S:1:pos:R:3 material_id=wbm-2-49 energy=-16.848 dataset=MatBench pbc="T T T" -Ce 1.46195725 1.03422794 2.53002721 -Ag 2.92331744 2.06312457 5.05947525 -Ag 1.46134807 4.13023017 7.58894727 -Sb 4.38300766 3.09669099 7.59013834 -12 -Lattice="3.9923746441 0.00020971460000000002 8.89853e-05 0.0003370633 6.8390795102 -0.9893809133 0.00033453350000000004 -0.0254198693 14.7387853623" Properties=species:S:1:pos:R:3 material_id=wbm-3-10118 energy=-50.828 dataset=MatBench pbc="T T T" -Dy 1.00073213 5.12869770 -0.73845484 -Dy 1.00143610 1.69563531 7.12620516 -Dy 2.99708112 1.68495376 14.49313158 -Dy 2.99777765 5.11617913 6.63261401 -Br 0.99708749 4.21265084 8.41275672 -Br 2.99277174 2.60229319 5.33193315 -Br 2.99397467 3.73132795 12.54207281 -Br 2.99315285 6.50265038 0.71676601 -Br 0.99677844 3.08262000 1.20501641 -Br 2.99314700 0.79179551 8.90345432 -Br 0.99756506 0.31122168 13.03029597 -Br 0.99677321 6.02319066 4.84116931 -8 -Lattice="4.2996253599 -0.0010796283000000001 -0.0008047393000000001 -2.1510918176000002 5.0773343979 -1.25502e-05 -0.0014327386 -0.0006290332 7.8723690198" Properties=species:S:1:pos:R:3 material_id=wbm-2-22357 energy=-38.091 dataset=MatBench pbc="T T T" -Ho -0.00448633 0.75409811 5.90808366 -Ho 2.14647366 4.32126042 1.96874835 -In 0.00058027 3.68250051 7.47825065 -In -0.00025634 3.68139107 4.32896238 -In 2.14865029 1.39483525 0.39302393 -In 2.14892690 1.39168486 3.54207388 -Pt 2.14943350 2.86191147 5.90110981 -Pt -0.00091874 2.21482125 1.96595427 -9 -Lattice="4.0563558297 -0.0013538885 -0.001035216 -0.0013636098 7.0327977882 -4.0580968516 -0.0021641201 -0.0015772750000000002 8.1134621835" Properties=species:S:1:pos:R:3 material_id=wbm-1-50972 energy=-48.612 dataset=MatBench pbc="T T T" -Tm -0.00219479 2.80462144 1.61709690 -Tm -0.00313991 4.23239483 -2.44312715 -Tm -0.00180661 -0.00111071 4.88487910 -Tm 2.02462843 5.33578021 3.08180912 -Tm 2.02853047 1.69799612 -0.97873836 -Tm 2.02796184 -0.00443208 1.95122986 -Sb 2.02745462 2.33830562 4.05370887 -Sb 2.02692335 4.68520968 -0.00170888 -Pt 0.00194899 0.00151170 -0.00164146 -8 -Lattice="4.74234452 0.00013073190000000001 2.6323280258 1.6411590939 4.4484339025 2.6328494672 -0.0042988801 -0.0028301005 5.5975057227" Properties=species:S:1:pos:R:3 material_id=wbm-5-6626 energy=-46.873 dataset=MatBench pbc="T T T" +Lattice="4.74234452 0.00013073190000000001 2.6323280258 1.6411590939 4.4484339025 2.6328494672 -0.0042988801 -0.0028301005 5.5975057227" Properties=species:S:1:pos:R:3 material_id=wbm-5-6626 energy=-46.873 dataset=MatBench index=98 pbc="T T T" Zr -0.00420555 -0.00446586 5.59578267 Ga 3.18790064 2.22234587 5.42970552 F 3.79714808 0.75547086 6.56478568 @@ -55971,42 +15339,20 @@ F 5.01089262 2.91765911 5.35168669 F 3.53564178 1.14419115 3.84048242 F 2.58187940 3.69283957 4.29687524 F 1.36706151 1.52613103 5.51668731 -6 -Lattice="4.121126837 0.0013143545 0.0010351921000000001 0.0013146945 4.1224411665 0.0008570926 0.0020514120000000003 0.0017451762 7.3699458908" Properties=species:S:1:pos:R:3 material_id=wbm-3-57375 energy=-30.613 dataset=MatBench pbc="T T T" -Yb 1.02575942 1.03442433 0.90125393 -Yb 3.09197952 3.10109915 6.47380737 -Te 1.03603165 1.02435435 4.07340245 -Te 3.10041376 3.08623074 3.29109912 -O 1.02995402 3.09480671 0.00513804 -O 3.08728904 1.03384161 0.00086771 4 -Lattice="3.6853056192 -0.3224017467 2.7031893743 1.189601109 3.5026469024 2.703883265 -0.49527816010000003 -0.3216940157 4.5435567296" Properties=species:S:1:pos:R:3 material_id=wbm-5-14329 energy=-26.509 dataset=MatBench pbc="T T T" +Lattice="3.6853056192 -0.3224017467 2.7031893743 1.189601109 3.5026469024 2.703883265 -0.49527816010000003 -0.3216940157 4.5435567296" Properties=species:S:1:pos:R:3 material_id=wbm-5-14329 energy=-26.509 dataset=MatBench index=99 pbc="T T T" Nb 1.09500954 0.71392949 2.48810922 In 3.28569844 2.14337034 7.46282365 Pt 2.18983896 1.43199255 4.97512366 Pt -0.00109872 -0.00146217 -0.00011158 4 -Lattice="3.9951557667 -0.0040622110000000005 1.8589423434 1.5568836764 3.6867983259 1.8671066056 0.378689779 0.2630382268 4.427622878" Properties=species:S:1:pos:R:3 material_id=wbm-3-78093 energy=-25.311 dataset=MatBench pbc="T T T" +Lattice="3.9951557667 -0.0040622110000000005 1.8589423434 1.5568836764 3.6867983259 1.8671066056 0.378689779 0.2630382268 4.427622878" Properties=species:S:1:pos:R:3 material_id=wbm-3-78093 energy=-25.311 dataset=MatBench index=100 pbc="T T T" Nb 1.48305477 0.98689781 2.03813173 Zn 4.44866828 2.95815095 6.11564535 Pt 0.38844756 0.26865922 4.40669938 Pt 2.95461703 1.96799438 4.09764015 -12 -Lattice="4.1053734212 0.0014727408 0.0007157868 -2.0514112269 3.5500057748 5.36078e-05 0.0024925660000000003 0.0015982701 13.6738703201" Properties=species:S:1:pos:R:3 material_id=wbm-3-41448 energy=-81.177 dataset=MatBench pbc="T T T" -Tb -0.00069400 0.00100048 0.00144854 -Tb -0.00096568 -0.00040645 6.83706824 -Tb 0.00255886 -0.00256244 10.25365519 -Tb 0.00176204 -0.00096419 3.41825573 -Mn 2.05504574 1.18729310 9.01039757 -Mn 0.00091295 2.36651327 2.17474646 -Mn 0.00089359 2.36687450 4.66544813 -Mn 2.05683744 1.18922092 11.50495728 -As 2.05462223 1.18465067 1.62193122 -As 0.00230151 2.36813055 8.45738463 -As 0.00265208 2.37005623 12.05026866 -As 2.05363109 1.18489787 5.21380266 10 -Lattice="3.546490003 0.0014583547 -0.6269250198 -1.8595307549000002 7.5873142557 -0.18510916300000002 0.1657900994 0.0762351335 11.1322148398" Properties=species:S:1:pos:R:3 material_id=wbm-1-44774 energy=-39.309 dataset=MatBench pbc="T T T" +Lattice="3.546490003 0.0014583547 -0.6269250198 -1.8595307549000002 7.5873142557 -0.18510916300000002 0.1657900994 0.0762351335 11.1322148398" Properties=species:S:1:pos:R:3 material_id=wbm-1-44774 energy=-39.309 dataset=MatBench index=101 pbc="T T T" V 3.27571237 0.43918491 8.48711650 V -1.57443956 7.22491746 1.86154970 I -0.45726192 2.64452713 7.79922584 @@ -56018,12 +15364,12 @@ I 1.10283031 6.44113462 6.30494241 O 0.20394764 7.23656223 1.44289483 O 1.54858512 0.42506667 8.89343837 3 -Lattice="3.4575870047 1.31475e-05 0.0007509284 0.0004635004 3.4991247818 2.0179350583 0.0008633617 -0.0020568633 4.0394314531" Properties=species:S:1:pos:R:3 material_id=wbm-3-59161 energy=-20.18 dataset=MatBench pbc="T T T" +Lattice="3.4575870047 1.31475e-05 0.0007509284 0.0004635004 3.4991247818 2.0179350583 0.0008633617 -0.0020568633 4.0394314531" Properties=species:S:1:pos:R:3 material_id=wbm-3-59161 energy=-20.18 dataset=MatBench index=102 pbc="T T T" Sc 0.00044326 0.00046438 -0.00019547 P 1.73199623 2.33144194 4.03948522 Pd 1.72647438 1.16517475 2.01882769 10 -Lattice="4.7207336779 -0.0010593307 -2.724756262 -1.5738269387 4.3836918994000005 -2.7258458803 0.0011011796 2.5871e-05 5.4531052479" Properties=species:S:1:pos:R:3 material_id=wbm-3-52944 energy=-63.717 dataset=MatBench pbc="T T T" +Lattice="4.7207336779 -0.0010593307 -2.724756262 -1.5738269387 4.3836918994000005 -2.7258458803 0.0011011796 2.5871e-05 5.4531052479" Properties=species:S:1:pos:R:3 material_id=wbm-3-52944 energy=-63.717 dataset=MatBench index=103 pbc="T T T" Sr 0.00034972 3.28651259 0.00062883 Sr 3.14800883 1.09540260 0.00189000 Al 4.72204160 -0.00131523 2.72959892 @@ -56035,7 +15381,7 @@ O 0.60208466 1.07723439 4.02603033 O 0.93625266 1.07144147 1.23932784 O 2.21460078 3.30897870 -1.23668176 12 -Lattice="5.4564198987 -0.0013324095 -0.0019337326 -0.00031741900000000005 5.9404721938 -3.4042252255 -0.002632609 0.1928848574 7.2224439091" Properties=species:S:1:pos:R:3 material_id=wbm-3-58986 energy=-65.145 dataset=MatBench pbc="T T T" +Lattice="5.4564198987 -0.0013324095 -0.0019337326 -0.00031741900000000005 5.9404721938 -3.4042252255 -0.002632609 0.1928848574 7.2224439091" Properties=species:S:1:pos:R:3 material_id=wbm-3-58986 energy=-65.145 dataset=MatBench index=104 pbc="T T T" P 1.27957784 1.96060918 6.20817114 P 4.00883308 4.17129258 -2.39329735 Pt 5.37003220 2.44730526 4.27130967 @@ -56049,7 +15395,7 @@ Pb 1.28272090 0.26600786 2.56723382 Pb 1.27910705 4.05761006 2.29246894 Pb 4.00967480 2.07881251 1.52499162 12 -Lattice="6.7179824373 -8.3956e-06 0.00011624560000000001 -4.3552e-06 6.7387981504 -0.0001267172 0.0001151828 -0.0001271215 6.7343047707" Properties=species:S:1:pos:R:3 material_id=wbm-3-73397 energy=-43.861 dataset=MatBench pbc="T T T" +Lattice="6.7179824373 -8.3956e-06 0.00011624560000000001 -4.3552e-06 6.7387981504 -0.0001267172 0.0001151828 -0.0001271215 6.7343047707" Properties=species:S:1:pos:R:3 material_id=wbm-3-73397 energy=-43.861 dataset=MatBench index=105 pbc="T T T" Sn 5.86586162 5.90201264 2.54992297 Sn 5.86412363 2.53387624 4.18374861 Sn 2.50595684 4.20832802 2.55069547 @@ -56063,7 +15409,7 @@ Au 3.35993115 3.33463905 5.02188988 Au 3.36222326 6.70679445 1.71550531 Au 0.00127555 0.03232532 5.02238126 6 -Lattice="4.2942522179000004 0.00046349360000000003 -0.0003707268 -2.1467246843 3.7201120866 0.0001958448 -0.0011358056000000001 1.78489e-05 11.730583753" Properties=species:S:1:pos:R:3 material_id=wbm-3-76350 energy=-32.673 dataset=MatBench pbc="T T T" +Lattice="4.2942522179000004 0.00046349360000000003 -0.0003707268 -2.1467246843 3.7201120866 0.0001958448 -0.0011358056000000001 1.78489e-05 11.730583753" Properties=species:S:1:pos:R:3 material_id=wbm-3-76350 energy=-32.673 dataset=MatBench index=106 pbc="T T T" Y 0.00043942 0.00019827 1.75973599 Y 0.00030568 -0.00231529 9.97187675 Pd 2.14834508 1.24123627 0.17087128 @@ -56071,7 +15417,7 @@ Pd 0.00006620 2.48144008 11.55861374 I -0.00172350 2.48028985 3.74874147 I 2.14421476 1.24035555 7.98156226 8 -Lattice="3.1626551177 -4.09453e-05 -0.5518254109 -0.1007941183 6.5414570046 -0.5771961678 -0.0011022822 -0.0190854435 9.3326361921" Properties=species:S:1:pos:R:3 material_id=wbm-1-53009 energy=-47.31 dataset=MatBench pbc="T T T" +Lattice="3.1626551177 -4.09453e-05 -0.5518254109 -0.1007941183 6.5414570046 -0.5771961678 -0.0011022822 -0.0190854435 9.3326361921" Properties=species:S:1:pos:R:3 material_id=wbm-1-53009 energy=-47.31 dataset=MatBench index=107 pbc="T T T" Sb -0.01273692 5.20322590 -0.07678428 Sb 3.07465536 1.31671044 8.28195206 Sb 0.46333561 6.03051960 2.62783841 @@ -56080,36 +15426,14 @@ Mo 0.73865150 2.12911158 4.24206932 Mo 2.31912179 4.39658422 3.96298802 Se 1.04936610 3.85712745 6.02169978 Se 2.00961508 2.66369788 2.18080527 -12 -Lattice="4.3978185999 0.0007822182000000001 -0.0001235551 2.199694579 3.8100036991 0.0005346397 -0.0001597132 0.0009466531 6.0187802918" Properties=species:S:1:pos:R:3 material_id=wbm-4-16274 energy=-48.129 dataset=MatBench pbc="T T T" -Dy 0.00193764 0.04274229 3.00999333 -Mg 4.39654029 2.54600986 0.79091275 -Mg 2.19762953 1.27671685 5.22914553 -Mn 0.00020788 0.00454716 -0.00011552 -H 5.50394947 3.18275037 5.02326042 -H 3.29138000 3.18092458 5.02080087 -H 4.39745952 1.27167020 5.02249448 -H 1.09414096 0.63990678 0.99651433 -H 3.30224888 0.63903386 0.99429602 -H 2.19809327 2.55270332 0.99892425 -H 4.39449122 2.49654727 2.74954330 -H 2.20860883 1.22558367 3.26957736 -6 -Lattice="4.2622145701 0.0016955261 -1.060790989 -0.2621449959 4.2511773959 -1.0606198284 -0.0005977267 -0.0002704101 9.0949981815" Properties=species:S:1:pos:R:3 material_id=wbm-1-61762 energy=-40.133 dataset=MatBench pbc="T T T" -La 1.31970871 1.40452571 5.30957362 -La 2.67413828 2.84786508 1.66098663 -Zr 2.13310680 -0.00062895 -0.53037885 -Zr -0.12811428 2.12655916 -0.53001584 -Sb 0.49042380 0.52232619 1.97254301 -Sb 3.50971516 3.73099431 5.00376075 4 -Lattice="4.1627769308 -0.0016695839 2.4020342646 1.3866179617 3.9232714344 2.4009955098 -0.00048511860000000003 -0.0016152703000000001 4.8049088117" Properties=species:S:1:pos:R:3 material_id=wbm-1-23628 energy=-9.913 dataset=MatBench pbc="T T T" +Lattice="4.1627769308 -0.0016695839 2.4020342646 1.3866179617 3.9232714344 2.4009955098 -0.00048511860000000003 -0.0016152703000000001 4.8049088117" Properties=species:S:1:pos:R:3 material_id=wbm-1-23628 energy=-9.913 dataset=MatBench index=108 pbc="T T T" Li -0.00010884 0.00039526 0.00174715 Li 2.77407311 1.96057045 4.80539661 Tl 4.16202120 2.93977080 7.20320316 In 1.38737920 0.97924336 2.40156095 16 -Lattice="6.5692139482 -0.000642862 -0.0002261047 -3.2851637158 5.6902854665 -0.0003317821 -0.0003896276 -0.0008608881 11.4199461979" Properties=species:S:1:pos:R:3 material_id=wbm-1-31596 energy=-48.587 dataset=MatBench pbc="T T T" +Lattice="6.5692139482 -0.000642862 -0.0002261047 -3.2851637158 5.6902854665 -0.0003317821 -0.0003896276 -0.0008608881 11.4199461979" Properties=species:S:1:pos:R:3 material_id=wbm-1-31596 energy=-48.587 dataset=MatBench index=109 pbc="T T T" Cd 1.63824561 2.83283146 5.70383375 Cd 3.29421619 -0.00920871 -0.01884211 Cd -1.64444372 2.84197586 0.00371082 @@ -56126,21 +15450,8 @@ N 3.28265786 1.89418098 10.59559970 N -0.00190182 3.79243506 0.82401503 N 3.28437979 1.89612047 6.53402882 N -0.00103598 3.79327489 4.88564482 -4 -Lattice="4.0761233548 9.59081e-05 2.3529462603 1.3589068413 3.8428704241 2.3529284955 -0.0003850729 -0.0002940156 4.7065594387" Properties=species:S:1:pos:R:3 material_id=wbm-2-51771 energy=-12.401 dataset=MatBench pbc="T T T" -Lu 4.07485578 2.88264002 7.05941735 -Zn 1.36074252 0.96191100 2.35395503 -Ag 1.35812016 3.84142024 7.05986800 -Ag 2.71678185 1.92060978 4.70489885 -5 -Lattice="4.0834870283 -0.0555891863 -1.550209637 -1.3120183917000001 3.8660803341000003 -1.5472556981999999 0.0560972498 0.08154508170000001 5.8792134058" Properties=species:S:1:pos:R:3 material_id=wbm-3-6059 energy=-33.576 dataset=MatBench pbc="T T T" -La -0.00359139 0.00717532 0.00497427 -As 1.91850549 2.63686970 -0.41000102 -As 0.91394349 1.25432026 3.19198530 -Rh 2.55597788 1.11194874 1.38713644 -Rh 0.27029630 2.77375844 1.38940115 8 -Lattice="4.7269587625 -0.00038231180000000003 -0.0006595866 -2.3667623151 7.5564908943999995 0.0019706696 -0.0015535888000000001 0.0023455242 10.5229817176" Properties=species:S:1:pos:R:3 material_id=wbm-4-17615 energy=-17.896 dataset=MatBench pbc="T T T" +Lattice="4.7269587625 -0.00038231180000000003 -0.0006595866 -2.3667623151 7.5564908943999995 0.0019706696 -0.0015535888000000001 0.0023455242 10.5229817176" Properties=species:S:1:pos:R:3 material_id=wbm-4-17615 energy=-17.896 dataset=MatBench index=110 pbc="T T T" K 2.35839969 1.53242426 2.62940115 K -0.00169152 6.01603369 7.89469459 Rb -0.00299627 2.33910089 9.84170999 @@ -56149,23 +15460,8 @@ Rb 2.36451821 5.23210111 4.58187314 Rb -0.00105687 2.33223305 5.94148283 Pt -0.00780743 3.58256431 2.62670217 Pt 2.36600629 3.96700469 7.89318029 -8 -Lattice="5.9900400076 -0.0028750245 -0.0047901706 -0.0028746603 5.9871042871 0.0004618879 -0.0047893580000000005 0.00046209830000000003 5.9903593862" Properties=species:S:1:pos:R:3 material_id=wbm-1-56357 energy=-38.293 dataset=MatBench pbc="T T T" -Ho 5.06070888 3.91781910 2.06226213 -Ho 3.91153859 2.06402560 5.05961985 -Ho 2.06202670 5.06202222 3.91886353 -Ho 0.92621579 0.92666825 0.93136703 -Sn 0.92904722 2.05473177 3.94061804 -Sn 2.05524724 3.93298599 0.93649715 -Sn 3.93564000 0.93388812 2.05177030 -Sn 5.04907952 5.04662439 5.04312640 -3 -Lattice="3.9470731958 -0.000431706 2.277039079 1.3150222615 3.7252569817000003 2.2773701657 -0.0041585669000000006 -0.0025340403 4.5609130749" Properties=species:S:1:pos:R:3 material_id=wbm-3-25857 energy=-17.962 dataset=MatBench pbc="T T T" -Ce 3.94529160 0.00065726 2.27791400 -Fe 1.31558518 0.92909589 2.27772310 -Pb 2.62965303 1.86153357 4.55789599 10 -Lattice="4.5474518843 -0.0007383740000000001 -0.0004723182 -0.0007488016 4.54685226 -0.116344951 -0.0010410914 0.2564531964 10.6283873338" Properties=species:S:1:pos:R:3 material_id=wbm-3-73923 energy=-59.456 dataset=MatBench pbc="T T T" +Lattice="4.5474518843 -0.0007383740000000001 -0.0004723182 -0.0007488016 4.54685226 -0.116344951 -0.0010410914 0.2564531964 10.6283873338" Properties=species:S:1:pos:R:3 material_id=wbm-3-73923 energy=-59.456 dataset=MatBench index=111 pbc="T T T" Sr 1.15660791 1.35655472 8.01710180 Sr 3.43007954 3.45061442 2.49580417 Sn 1.15548067 3.53624560 5.22702711 @@ -56177,7 +15473,7 @@ Ir 1.15389325 1.22504452 3.95000730 Ir 3.43013382 3.57117369 6.56122907 Ir 1.15504467 3.65389289 10.54430117 10 -Lattice="5.4051277174 -0.0001599549 0.0012213193000000001 -0.0002522599 6.4936434551 -3.0451432967 0.0011963189000000001 0.1839410619 8.8286110181" Properties=species:S:1:pos:R:3 material_id=wbm-1-11418 energy=-39.166 dataset=MatBench pbc="T T T" +Lattice="5.4051277174 -0.0001599549 0.0012213193000000001 -0.0002522599 6.4936434551 -3.0451432967 0.0011963189000000001 0.1839410619 8.8286110181" Properties=species:S:1:pos:R:3 material_id=wbm-1-11418 energy=-39.166 dataset=MatBench index=112 pbc="T T T" Cs 1.35252224 1.46534721 3.11359308 Cs 4.05539703 5.21310518 2.66897391 Cs 1.35271942 3.82178297 -0.29197502 @@ -56188,76 +15484,8 @@ As 4.05280605 1.72365036 0.77881581 As 1.35181570 4.96054343 5.01505172 As 1.34952405 0.68825034 7.01480055 As 4.05348459 5.99416198 -1.22333350 -9 -Lattice="4.5127453441 -0.0010690469 2.6068764247000002 1.5034939305 4.2842411459 2.6063286553 0.0001974689 -0.0005704592 5.2134183487" Properties=species:S:1:pos:R:3 material_id=wbm-5-2740 energy=-66.454 dataset=MatBench pbc="T T T" -Tm 1.50123636 1.08368017 2.60264988 -Tm 4.50859725 3.19878162 7.81680776 -Fe 2.19852142 3.30339956 6.60914310 -Fe 4.62532263 3.30606441 5.21161200 -Fe 2.20201438 3.29785454 3.81997026 -Fe 3.81286818 0.98141488 3.81411248 -Fe 3.81646055 0.97614423 6.61612534 -Fe 1.39541073 0.98373876 5.21134274 -B 3.01352934 2.14059068 5.21805492 -9 -Lattice="4.3459306176 -0.00017536300000000002 0.0016572876000000001 -2.1751995756999998 7.7486710056 -2.0425796849 0.0020847629 -0.0736502094 10.3187400801" Properties=species:S:1:pos:R:3 material_id=wbm-5-21509 energy=-41.945 dataset=MatBench pbc="T T T" -Ho 0.01171595 5.10360822 5.51718679 -Ho 2.18482602 2.54479528 2.75964526 -Ho -2.16125432 7.66212230 8.27533874 -Te 0.01285355 5.73000282 8.35405605 -Te 2.18240695 1.92550656 -0.08916136 -Te 2.18582938 3.17159929 5.59620532 -Te 2.18227497 7.04190948 5.42852757 -Te 0.01301711 0.61294162 2.83606677 -Te 0.00941414 4.48336451 2.66864761 -8 -Lattice="4.5946413582 -0.0014524012000000002 -1.371647211 -0.1277957171 4.5120332697 -0.42456094440000003 -0.0856322898 -0.09548867770000001 8.0925955967" Properties=species:S:1:pos:R:3 material_id=wbm-2-16794 energy=-41.032 dataset=MatBench pbc="T T T" -Pr 3.69296483 1.84321059 3.98720326 -Pr 0.68709993 2.57169554 2.30687596 -Pr -0.00108217 -0.00294736 0.00226936 -In 1.49159071 4.20869338 4.99214955 -In 2.22827747 2.25128690 -0.89487371 -In 2.89303615 0.21003341 1.30148547 -Fe 3.49445899 3.86382873 3.31993357 -Fe 0.89071694 0.55476583 2.97601483 -10 -Lattice="5.0072468601 -0.0043754802 0.0011464377 -2.4984445609 4.6138459256 0.0024357365 0.0017834084000000001 0.0050302309 7.4917044543" Properties=species:S:1:pos:R:3 material_id=wbm-3-19887 energy=-45.153 dataset=MatBench pbc="T T T" -Dy 0.00175891 1.47408378 4.47279279 -Dy 2.50858374 3.13841501 3.02893082 -Dy 0.00354603 3.13831954 0.72734519 -Dy 2.50761071 1.47094912 6.76299150 -Cu 2.50374681 0.00375208 3.74760387 -Cu 0.00138432 0.00755883 7.49071863 -Cu 1.25880911 3.75212248 5.62215085 -Cu 3.75585277 0.85980509 1.87211552 -Cu -1.24577641 3.75495039 5.62187816 -Cu 1.25312038 0.86341324 1.87274908 -8 -Lattice="5.192526588 0.0009698105 0.0006150645 -2.5962010629 3.8060297579 -2.5951486594 0.0013970362 0.0001624592 5.1903600852" Properties=species:S:1:pos:R:3 material_id=wbm-3-32612 energy=-36.532 dataset=MatBench pbc="T T T" -La 2.59440903 1.85865981 0.00046923 -La -0.00341429 1.85861446 2.59664316 -H 1.35353259 3.80045513 -1.34908905 -H -1.35030311 3.79582551 -1.34822503 -H 1.35249089 3.79550055 1.35011879 -H -1.34673580 3.79604307 1.34911789 -H -0.00370371 1.99440976 0.00014545 -Pt 0.00483440 -0.16824380 -0.00184710 -12 -Lattice="4.5957560927 0.00010897060000000001 1.3770458555 2.09157046 4.0934354957 1.3770604855 -0.0029431111 -0.001771404 8.3637500384" Properties=species:S:1:pos:R:3 material_id=wbm-2-5252 energy=-92.341 dataset=MatBench pbc="T T T" -Er 0.00407017 0.00156751 0.00196512 -Al 2.86555004 1.75304874 7.14876735 -Al 3.81978428 2.33866436 3.96903741 -B 1.79231965 1.09660028 2.37910832 -B 4.89172117 2.99557415 8.73762754 -O 3.57597709 2.87119073 8.35512373 -O 3.28344611 0.12400618 7.76907233 -O 1.09945094 1.88064531 7.42949978 -O 3.33983609 2.04526583 5.55760003 -O 4.51167319 3.96754646 3.68606971 -O 5.07761939 1.21848130 3.35508384 -O 2.50266087 2.21216101 2.75925493 6 -Lattice="4.4108766837 0.0020370473000000003 0.0001269146 0.0021702631 4.5259143472 -1.2615907504 -8.70696e-05 -0.23799872 9.1589574748" Properties=species:S:1:pos:R:3 material_id=wbm-5-21403 energy=-23.884 dataset=MatBench pbc="T T T" +Lattice="4.4108766837 0.0020370473000000003 0.0001269146 0.0021702631 4.5259143472 -1.2615907504 -8.70696e-05 -0.23799872 9.1589574748" Properties=species:S:1:pos:R:3 material_id=wbm-5-21403 energy=-23.884 dataset=MatBench index=113 pbc="T T T" Sr 3.30398742 2.65094030 5.69947849 Sr 1.10326335 1.63950740 2.20270996 Sb 3.31111079 1.29837968 -0.46615310 @@ -56265,7 +15493,7 @@ Sb 1.10819252 2.99329567 8.37037978 Sb 3.31065377 4.12957091 2.37651880 Sb 1.10167167 0.15794206 5.50961798 10 -Lattice="3.1803069600000002 -0.0002530686 -0.00039647200000000004 -1.5905813065 5.4610075275 0.0005008905 -0.0010501103 0.00048531750000000004 8.3709726941" Properties=species:S:1:pos:R:3 material_id=wbm-1-31558 energy=-91.178 dataset=MatBench pbc="T T T" +Lattice="3.1803069600000002 -0.0002530686 -0.00039647200000000004 -1.5905813065 5.4610075275 0.0005008905 -0.0010501103 0.00048531750000000004 8.3709726941" Properties=species:S:1:pos:R:3 material_id=wbm-1-31558 energy=-91.178 dataset=MatBench index=114 pbc="T T T" Nb -0.00026446 0.42962940 6.27831095 Nb 1.58981260 5.03367654 2.09253064 Nb -0.00056473 4.05566243 4.55008087 @@ -56277,13 +15505,13 @@ Al 1.58975814 2.67233539 6.27908736 N -0.00292374 -0.00028136 4.18580692 N -0.00204541 0.00029409 -0.00031019 4 -Lattice="4.2926837661 -0.0005693106 2.4775827533 1.4302689249 4.0471090487 2.4777367391 7.508660000000001e-05 0.00024171240000000002 4.9550354485" Properties=species:S:1:pos:R:3 material_id=wbm-3-29435 energy=-24.032 dataset=MatBench pbc="T T T" +Lattice="4.2926837661 -0.0005693106 2.4775827533 1.4302689249 4.0471090487 2.4777367391 7.508660000000001e-05 0.00024171240000000002 4.9550354485" Properties=species:S:1:pos:R:3 material_id=wbm-3-29435 energy=-24.032 dataset=MatBench index=115 pbc="T T T" Y 2.86137211 2.02351722 4.95528630 Y 0.00125432 -0.00007797 0.00139110 Ga 1.42987455 1.01073643 2.47829570 Pd 4.29204067 3.03599649 7.43055930 8 -Lattice="3.4305603528 -0.0004965967 0.0001592905 -1.7157102359 2.9712359954 -0.0002847876 0.0007141615 -0.0010631612 15.2069949906" Properties=species:S:1:pos:R:3 material_id=wbm-1-49050 energy=-44.785 dataset=MatBench pbc="T T T" +Lattice="3.4305603528 -0.0004965967 0.0001592905 -1.7157102359 2.9712359954 -0.0002847876 0.0007141615 -0.0010631612 15.2069949906" Properties=species:S:1:pos:R:3 material_id=wbm-1-49050 energy=-44.785 dataset=MatBench index=116 pbc="T T T" K 0.00091741 -0.00037135 7.60308653 K -0.00015729 -0.00084845 -0.00042018 Ti 0.00065535 -0.00001362 11.40642901 @@ -56292,21 +15520,8 @@ S 1.71561602 0.98922300 9.92071035 S -0.00109414 1.98053434 2.31633117 S 1.71651542 0.98931131 12.89045483 S -0.00051529 1.98020990 5.28609670 -11 -Lattice="3.8221867357 -0.00033528780000000003 -0.6126513815 -0.0983796643 3.8200007082000003 -0.6124996287000001 0.0516712873 0.0534639857 12.5525767483" Properties=species:S:1:pos:R:3 material_id=wbm-3-52746 energy=-101.525 dataset=MatBench pbc="T T T" -Gd 1.26213949 1.30055243 7.90106661 -Gd 2.50496083 2.57352591 3.42661368 -Ho 0.30772859 0.32263307 1.93283952 -Ho 3.46198019 3.55790925 9.38706045 -S 0.82873922 0.85584320 5.20984560 -S 2.93270045 3.01346225 6.12631761 -O 0.03488169 -0.00650862 -0.00579568 -O 0.41096023 2.37929626 2.54972597 -O 1.40167154 3.40400954 8.78052458 -O 2.36307296 0.46927574 2.55010601 -O 3.36855661 1.49564802 8.77882439 9 -Lattice="3.3996165817 -0.0002556233 -0.0010599616 0.0006665855 6.3735361056 -3.6804340682000003 -0.0022864195 -0.0003293196 7.3602977494" Properties=species:S:1:pos:R:3 material_id=wbm-1-35743 energy=-75.81 dataset=MatBench pbc="T T T" +Lattice="3.3996165817 -0.0002556233 -0.0010599616 0.0006665855 6.3735361056 -3.6804340682000003 -0.0022864195 -0.0003293196 7.3602977494" Properties=species:S:1:pos:R:3 material_id=wbm-1-35743 energy=-75.81 dataset=MatBench index=117 pbc="T T T" Nb 1.69937155 1.57144497 0.90756052 Nb 1.69968050 4.80274298 -2.77375612 Nb 1.69643961 -0.00049455 5.54646906 @@ -56317,66 +15532,13 @@ Ni -0.00342711 0.00065405 -0.00076214 Sb 1.70015420 4.25009706 -0.00167677 Sb 1.69947942 2.12370531 3.68082714 4 -Lattice="3.8540741698 -0.0020758612 -2.1197630651 -2.8316764812 3.8389996147 -0.5737198276000001 0.1350549379 -0.2092129064 4.7907280145" Properties=species:S:1:pos:R:3 material_id=wbm-3-29110 energy=-25.165 dataset=MatBench pbc="T T T" -La 1.32033460 0.80400784 2.39147073 -Ga -0.15968644 2.82429151 -0.28783985 -Rh 3.97732766 -0.20227230 2.65678865 -Rh -1.33970487 1.80528840 2.11629462 -4 -Lattice="3.6812528815 -0.329626484 2.7303652125999998 1.1772796504 3.5158817065 2.7419626884 -0.5281119443 -0.3219123461 4.5639805884" Properties=species:S:1:pos:R:3 material_id=wbm-5-17672 energy=-26.536 dataset=MatBench pbc="T T T" -Ho 1.08273937 0.71823790 2.50873268 -Sn 3.24727660 2.14812125 7.52710806 -Rh 2.16295875 1.43086816 5.01160788 -Rh 0.00265670 -0.00071268 0.00700954 -12 -Lattice="5.2842374849 -0.0005302888 -0.0011462185 -2.6425780055 4.5752347819 -0.0001457235 -0.0018605249 -0.0013478328 8.6224713411" Properties=species:S:1:pos:R:3 material_id=wbm-2-31262 energy=-98.054 dataset=MatBench pbc="T T T" -Nd 2.64262656 1.52505378 4.88114725 -Nd -0.00029617 3.05097820 3.73802696 -Nd 0.00031099 3.05079757 0.57233750 -Nd 2.63944606 1.52360272 8.04806345 -Ir 3.94157830 0.77174076 2.15238966 -Ir 2.64223397 3.02679325 2.15497804 -Ir 1.30011102 3.79956197 6.46506355 -Ir -1.30408554 3.79890271 6.46712822 -Ir 1.33905769 0.77370193 2.15635342 -Ir -0.00053027 -0.00170537 0.00108844 -Ir -0.00108766 1.54696575 6.46845366 -Ir -0.00130044 -0.00028389 4.31210252 -10 -Lattice="4.8560884148 -0.0702203054 -1.3673491189 -2.8346981302 3.9426933099 -1.3640794213 0.2876663675 0.5556307016 5.8576951444" Properties=species:S:1:pos:R:3 material_id=wbm-3-7715 energy=-73.078 dataset=MatBench pbc="T T T" -Eu 3.96678518 0.57189471 0.09456074 -Eu -1.65726013 3.85879661 3.02728082 -Ni 0.42528978 3.15840794 1.14836055 -Ni 2.20303084 1.87865616 -1.78192533 -Ni 1.88593411 1.27093696 1.98290068 -Ni 0.10696297 2.55529256 4.91157838 -B 1.53672328 1.83055037 0.09996100 -B 3.60896273 1.11612751 3.02189484 -B -1.29530331 3.32026674 0.09735432 -B 0.76415768 2.57958892 3.02936699 -4 -Lattice="4.68605245 0.0018495823 2.7019668155 1.5641288075 4.4176659895 2.701330193 0.0001247 -0.0006917109 5.403717349" Properties=species:S:1:pos:R:3 material_id=wbm-3-74684 energy=-16.65 dataset=MatBench pbc="T T T" +Lattice="4.68605245 0.0018495823 2.7019668155 1.5641288075 4.4176659895 2.701330193 0.0001247 -0.0006917109 5.403717349" Properties=species:S:1:pos:R:3 material_id=wbm-3-74684 energy=-16.65 dataset=MatBench index=118 pbc="T T T" Ba 4.68845033 3.31392236 8.10594365 Ti 1.56329337 1.10690903 2.69993871 Pb -0.00025755 -0.00008513 0.00057273 Pb 3.12397278 2.20748952 5.40406644 -5 -Lattice="3.586392097 0.0013020602000000001 -1.065223769 -0.3148764934 3.5731144514 -1.0658437637 0.045903511300000005 0.049002744 6.7272180763" Properties=species:S:1:pos:R:3 material_id=wbm-5-13654 energy=-35.726 dataset=MatBench pbc="T T T" -La 2.13795707 2.33663570 0.62695446 -La 1.17981357 1.28601666 3.96825968 -Cu -0.00223714 0.00131884 -0.00101792 -N 2.79804386 3.05759752 2.85116157 -N 0.52126088 0.56526978 1.74694329 -6 -Lattice="3.7766201779 -0.00017230470000000002 -0.0005067149 -1.8884449463 3.6202927895 -0.2346300141 -0.0014033198000000002 -0.0397540325 10.5939299367" Properties=species:S:1:pos:R:3 material_id=wbm-1-7414 energy=-35.806 dataset=MatBench pbc="T T T" -Ho 0.00007927 0.97473345 1.29755653 -Ho 1.88830891 2.60640135 9.06004679 -C 1.88511770 0.52064900 10.22435494 -C -0.00400791 3.06026457 0.13196597 -I 0.00132929 1.23079496 7.19660667 -I 1.88948847 2.34825602 3.16584874 11 -Lattice="3.3859439568 -0.0025092395 0.0008460713 -0.0051365157 7.6892740584 -4.4352730926 0.0016732304 0.0015635018 8.8732550333" Properties=species:S:1:pos:R:3 material_id=wbm-3-44146 energy=-54.51 dataset=MatBench pbc="T T T" +Lattice="3.3859439568 -0.0025092395 0.0008460713 -0.0051365157 7.6892740584 -4.4352730926 0.0016732304 0.0015635018 8.8732550333" Properties=species:S:1:pos:R:3 material_id=wbm-3-44146 energy=-54.51 dataset=MatBench index=119 pbc="T T T" K 1.68898701 2.56723485 4.43876069 K 1.68757556 5.12453046 0.00170678 K 1.69663867 0.00147703 2.33746139 @@ -56389,13 +15551,13 @@ N 1.69455967 -0.00227769 5.62436464 N 1.69401108 2.80594755 1.62022237 N 1.68799277 4.87694367 -2.81568100 4 -Lattice="4.658635244 -0.0016078566000000002 2.6893646419 1.5524306393 4.3899555891 2.6875145985 0.00020337 -0.0021220298 5.3783770968" Properties=species:S:1:pos:R:3 material_id=wbm-1-33840 energy=-5.935 dataset=MatBench pbc="T T T" +Lattice="4.658635244 -0.0016078566000000002 2.6893646419 1.5524306393 4.3899555891 2.6875145985 0.00020337 -0.0021220298 5.3783770968" Properties=species:S:1:pos:R:3 material_id=wbm-1-33840 energy=-5.935 dataset=MatBench index=120 pbc="T T T" Ba 1.55237511 1.09996982 2.69010540 Na 4.65679921 3.29013246 8.06649198 Zn 0.00082477 -0.00197355 -0.00065989 Zn 3.10691721 2.19120544 5.37694701 8 -Lattice="3.3081883146 -0.0001493626 0.0006402342 -1.6542235038 2.8647103213 -8.266400000000001e-06 0.0025101582000000002 0.0014121984 12.9095923194" Properties=species:S:1:pos:R:3 material_id=wbm-1-37609 energy=-57.041 dataset=MatBench pbc="T T T" +Lattice="3.3081883146 -0.0001493626 0.0006402342 -1.6542235038 2.8647103213 -8.266400000000001e-06 0.0025101582000000002 0.0014121984 12.9095923194" Properties=species:S:1:pos:R:3 material_id=wbm-1-37609 energy=-57.041 dataset=MatBench index=121 pbc="T T T" Rb 1.65492131 0.95380777 3.22849696 Rb 0.00287606 1.91027758 9.68421096 Zr -0.00058673 -0.00021930 0.00029798 @@ -56405,7 +15567,7 @@ O 0.00107636 1.91067317 1.07064714 O 1.65595546 0.95726447 11.83784876 O 0.00089859 1.91046481 5.38228347 10 -Lattice="3.3626784659 0.0005599408 -0.5580111676 -0.09354123800000001 3.3615519931 -0.5584118146 0.0251621934 0.0246628932 10.4773241269" Properties=species:S:1:pos:R:3 material_id=wbm-3-7548 energy=-87.212 dataset=MatBench pbc="T T T" +Lattice="3.3626784659 0.0005599408 -0.5580111676 -0.09354123800000001 3.3615519931 -0.5584118146 0.0251621934 0.0246628932 10.4773241269" Properties=species:S:1:pos:R:3 material_id=wbm-3-7548 energy=-87.212 dataset=MatBench index=122 pbc="T T T" Y 2.03102196 2.08996277 1.83456813 Y 1.26297651 1.29609504 7.52771940 Y -0.00109039 -0.00068524 0.00112791 @@ -56417,7 +15579,7 @@ N 2.92018380 3.00028300 7.10471404 N 1.66120434 1.70621215 9.91895516 N 0.37318921 0.38487910 2.25662819 6 -Lattice="5.928599837 -0.7094041386000001 -1.471232214 -3.7760231259 4.6232426644 -1.4693834265 0.3877911209 0.7088565811 6.096997876" Properties=species:S:1:pos:R:3 material_id=wbm-3-73496 energy=-26.472 dataset=MatBench pbc="T T T" +Lattice="5.928599837 -0.7094041386000001 -1.471232214 -3.7760231259 4.6232426644 -1.4693834265 0.3877911209 0.7088565811 6.096997876" Properties=species:S:1:pos:R:3 material_id=wbm-3-73496 energy=-26.472 dataset=MatBench index=123 pbc="T T T" Sr 3.74300950 1.06114504 -0.71307502 Sr -1.19795495 3.55953258 3.86931144 Sr 1.01173408 3.72726115 0.84282965 @@ -56425,19 +15587,7 @@ Sr 1.52763943 0.89780257 2.31577856 Os 1.61262115 2.93626018 -2.20715307 Os 0.53552561 0.97763250 -0.73554258 10 -Lattice="5.1303425685 -0.0482280179 2.9121654318 1.7419992094999999 4.7952308029 2.9731264064 0.0247386575 -0.0296860236 5.9014131621" Properties=species:S:1:pos:R:3 material_id=wbm-3-53009 energy=-82.46 dataset=MatBench pbc="T T T" -Ba 4.28392836 1.15386229 4.40145486 -Ba 2.60576356 3.55630669 7.38652704 -Gd 0.88412903 2.38167731 4.43741637 -W 2.56457421 -0.02415376 1.45530775 -O 5.20397548 3.58400734 5.69181230 -O 4.15791577 1.10466711 7.33864723 -O 1.69713606 1.13917066 6.09514343 -O 2.73844224 3.61442031 4.44734818 -O 1.82279887 1.00560571 2.94072253 -O 5.07918854 3.71235239 8.84636072 -10 -Lattice="2.8645440352 3.18347e-05 -0.00010042510000000001 -1.4357614440000002 5.351096427 0.000722023 -0.000250767 0.0010398537000000001 7.520122551" Properties=species:S:1:pos:R:3 material_id=wbm-3-11773 energy=-80.727 dataset=MatBench pbc="T T T" +Lattice="2.8645440352 3.18347e-05 -0.00010042510000000001 -1.4357614440000002 5.351096427 0.000722023 -0.000250767 0.0010398537000000001 7.520122551" Properties=species:S:1:pos:R:3 material_id=wbm-3-11773 energy=-80.727 dataset=MatBench index=124 pbc="T T T" Mn -0.00026803 1.23194068 4.03742867 Mn 1.42992461 0.31523431 1.87871057 Mn -0.00499197 5.03945601 5.64020061 @@ -56449,7 +15599,7 @@ Sb 1.43413812 2.74180183 5.64146501 C 1.43140514 0.00021097 3.75791130 C 1.43229827 -0.00125023 -0.00133571 12 -Lattice="3.4233134657 0.0013383327 0.0002424429 0.0024036143 6.3877541468 -0.5762226208 0.0009670067 0.0837221602 16.0243518982" Properties=species:S:1:pos:R:3 material_id=wbm-1-6195 energy=-62.864 dataset=MatBench pbc="T T T" +Lattice="3.4233134657 0.0013383327 0.0002424429 0.0024036143 6.3877541468 -0.5762226208 0.0009670067 0.0837221602 16.0243518982" Properties=species:S:1:pos:R:3 material_id=wbm-1-6195 energy=-62.864 dataset=MatBench index=125 pbc="T T T" Zr 0.85960809 4.60813299 15.57719244 Zr 0.85655993 1.37867397 7.92952774 Zr 2.56669126 1.86535729 -0.12965501 @@ -56463,7 +15613,7 @@ Br 2.56881396 0.69375254 9.90170773 Br 0.85690021 0.39150913 14.43968909 Br 0.85784068 5.78055599 5.54533320 12 -Lattice="4.9561727043 -0.0809448549 -0.9198406048000001 -0.0993917347 5.0591586603 -0.076661874 -0.0722769131 -0.0812602652 5.052903754" Properties=species:S:1:pos:R:3 material_id=wbm-1-37401 energy=-108.553 dataset=MatBench pbc="T T T" +Lattice="4.9561727043 -0.0809448549 -0.9198406048000001 -0.0993917347 5.0591586603 -0.076661874 -0.0722769131 -0.0812602652 5.052903754" Properties=species:S:1:pos:R:3 material_id=wbm-1-37401 energy=-108.553 dataset=MatBench index=126 pbc="T T T" Nb 1.41751742 2.20771224 3.09038026 Nb 3.44454155 4.53678768 3.30133252 Nb 3.36415025 2.68653635 0.96062062 @@ -56477,13 +15627,13 @@ O 4.51538301 4.18574906 -0.10546624 O 4.60095108 3.19655106 2.43182718 O 0.27188997 0.71262581 4.15927530 4 -Lattice="4.5414240219 -0.0006415939000000001 -2.6207003068 1.5132731417 4.2792944992 -2.6205496701 -5.3641300000000004e-05 0.0001724908 5.2407837125" Properties=species:S:1:pos:R:3 material_id=wbm-4-3597 energy=-13.311 dataset=MatBench pbc="T T T" +Lattice="4.5414240219 -0.0006415939000000001 -2.6207003068 1.5132731417 4.2792944992 -2.6205496701 -5.3641300000000004e-05 0.0001724908 5.2407837125" Properties=species:S:1:pos:R:3 material_id=wbm-4-3597 energy=-13.311 dataset=MatBench index=127 pbc="T T T" Tl 4.54154611 3.20886279 -2.62096893 Bi 3.02497159 2.13934186 -0.00057954 Bi 0.00047808 -0.00078393 0.00019216 Au 1.51497404 1.07081737 2.62064381 11 -Lattice="3.2763212186 0.0009746848 -0.8587212466 -0.8322328386000001 5.9432862734 -3.1829221165 0.0609958098 -0.1633745859 6.9243623988" Properties=species:S:1:pos:R:3 material_id=wbm-3-16601 energy=-67.628 dataset=MatBench pbc="T T T" +Lattice="3.2763212186 0.0009746848 -0.8587212466 -0.8322328386000001 5.9432862734 -3.1829221165 0.0609958098 -0.1633745859 6.9243623988" Properties=species:S:1:pos:R:3 material_id=wbm-3-16601 energy=-67.628 dataset=MatBench index=128 pbc="T T T" Co 0.29601715 0.65275952 1.13778734 Co 2.20502128 5.12976678 1.74302736 Co -0.40927943 2.96964656 -1.59046579 @@ -56495,46 +15645,8 @@ Ge 0.17204035 4.25609272 0.65290126 Ge 0.96419121 4.78982537 -2.99363750 Ge 1.52936367 0.99541471 5.87636171 Ge 2.33507781 1.52303372 2.22950325 -12 -Lattice="4.9101643402 -0.0203018736 -0.0024976118 -0.0323563284 6.8616529774 -0.004894339 -0.0043121358 -0.0048511959 7.6715425066" Properties=species:S:1:pos:R:3 material_id=wbm-1-29945 energy=-76.825 dataset=MatBench pbc="T T T" -La 1.20535986 5.46472340 3.54096974 -La 3.66565745 1.36955230 4.12473442 -La 3.68531410 2.03163338 0.28156745 -La 1.18540954 4.80278794 7.38309858 -Mn 3.70257195 3.51432155 2.85379345 -Mn 3.62612291 6.75044739 6.69797016 -Mn 1.24889075 0.08912262 0.96822853 -Mn 1.17080353 3.32338428 4.80785545 -Sn 3.64307086 4.39046263 5.34629736 -Sn 3.66184233 5.87525376 1.51399960 -Sn 1.21421340 0.95915178 6.15179279 -Sn 1.23171852 2.44815869 2.31459597 -8 -Lattice="4.2633548315 -0.0001064751 -1.2601612884 -0.2458190871 5.0019906518 -0.8317553509000001 0.1650624192 -0.0178488318 8.3961125607" Properties=species:S:1:pos:R:3 material_id=wbm-2-22488 energy=-45.954 dataset=MatBench pbc="T T T" -Lu 3.58529660 2.13360112 4.27321428 -Lu 0.59770126 2.85314999 2.02843477 -Lu 0.00298033 -0.00615352 0.00807869 -In 1.50025330 4.45429147 5.07152507 -In 2.00679034 2.49591554 -1.04976723 -In 2.68437913 0.53933835 1.23371074 -Os 3.14741834 4.51814112 2.80934002 -Os 1.03174308 0.46476400 3.49209313 -12 -Lattice="5.7778315682 -0.0018784651 -0.0011289470000000002 -2.8905425381 5.0092385778 0.0007699631000000001 -0.0017659468 0.0003436627 9.6858346274" Properties=species:S:1:pos:R:3 material_id=wbm-3-34072 energy=-62.272 dataset=MatBench pbc="T T T" -La 2.88643527 1.67579625 9.27374229 -La 0.00047201 3.34233946 4.43144106 -La 2.89257067 1.67681483 5.25476439 -La -0.00075012 3.34599729 0.41292299 -In -1.47940908 4.19198757 7.26206822 -In 2.88929712 3.37329539 2.41950341 -In 1.41128071 0.81405779 2.42242764 -In 1.47207571 4.19071727 7.26338958 -In 0.00093929 1.63126558 7.26471368 -In 4.36370458 0.81334640 2.41799046 -Os -0.00675733 -0.00726431 4.84513434 -Os -0.00312636 -0.00966275 0.00219749 9 -Lattice="3.7969409779000003 3.7372e-05 -0.0001455625 0.0001627348 5.8102481319 -3.3529959229 -0.0002487207 0.0002468722 6.7064193905" Properties=species:S:1:pos:R:3 material_id=wbm-3-2130 energy=-57.447 dataset=MatBench pbc="T T T" +Lattice="3.7969409779000003 3.7372e-05 -0.0001455625 0.0001627348 5.8102481319 -3.3529959229 -0.0002487207 0.0002468722 6.7064193905" Properties=species:S:1:pos:R:3 material_id=wbm-3-2130 energy=-57.447 dataset=MatBench index=129 pbc="T T T" Zr -0.00032758 0.00046867 3.94357812 Zr -0.00006976 3.41577149 -1.97056605 Zr -0.00034017 2.39428165 1.38181708 @@ -56545,15 +15657,7 @@ Cu 0.00068103 0.00202439 0.00412658 Si 1.89872026 1.93730216 3.35087452 Si 1.89944937 3.87322921 -0.00122255 6 -Lattice="3.5069083152 0.0015625429 -0.0038006191000000003 0.0015620277000000001 3.506726969 0.0014209469 -0.0072068647 0.0027981783000000002 7.9675913984" Properties=species:S:1:pos:R:3 material_id=wbm-5-13923 energy=-47.861 dataset=MatBench pbc="T T T" -La -0.00269743 0.00801361 5.97794670 -La -0.00578731 0.00654062 1.99328819 -Fe 1.75991709 1.75694165 -0.00121200 -Fe 1.74660730 1.74597976 3.98293354 -N 1.74426634 -0.00667638 3.98011010 -N 0.00598581 1.75723137 -0.00145326 -6 -Lattice="4.1427098018 -0.0006624047 -1.7726768188 -0.1096536084 4.5895557696000004 -0.2563359262 0.267061682 0.3580472475 6.3641307684" Properties=species:S:1:pos:R:3 material_id=wbm-2-51299 energy=-42.597 dataset=MatBench pbc="T T T" +Lattice="4.1427098018 -0.0006624047 -1.7726768188 -0.1096536084 4.5895557696000004 -0.2563359262 0.267061682 0.3580472475 6.3641307684" Properties=species:S:1:pos:R:3 material_id=wbm-2-51299 energy=-42.597 dataset=MatBench index=130 pbc="T T T" Y 3.92282179 1.42061223 3.41770545 Y 0.40857139 3.50747717 0.92579850 Sn 2.64320013 1.22643849 0.41634122 @@ -56561,37 +15665,7 @@ Sn 1.69122402 3.70192379 3.92687792 Ru 1.13049501 1.31583883 2.60989082 Ru 3.20399901 3.61023735 1.73290173 12 -Lattice="4.2662410098 0.0011947811 0.0021531508 -2.1297172289 7.3857007779 0.0038198285 0.005466501 0.0069968023 11.0176380079" Properties=species:S:1:pos:R:3 material_id=wbm-3-35677 energy=-48.852 dataset=MatBench pbc="T T T" -K 2.14687414 3.81975417 8.25739159 -K 0.01246422 3.59166649 2.74154798 -La -0.00308935 -0.00736933 5.50786737 -La -0.01141819 -0.01253246 -0.00785039 -Hg 2.14085996 0.54802577 2.76737975 -Hg 0.02133458 6.86727063 8.27629931 -Se 2.14277431 6.20870536 2.75351393 -Se 0.00928263 1.19486558 8.25842273 -Se 0.00006403 5.43164579 6.12005796 -Se -0.00140585 5.42623414 10.42743851 -Se 2.12160450 1.94471118 0.59510757 -Se 2.13333964 1.95998303 4.92969760 -4 -Lattice="4.3091024961 0.5643729040000001 2.5461302229 0.7344770021 4.2946052081 2.6099101503 -0.0196177976 0.015226391300000001 5.1599965988" Properties=species:S:1:pos:R:3 material_id=wbm-3-78597 energy=-16.301 dataset=MatBench pbc="T T T" -Er 2.51187206 2.43581367 5.15824090 -Er 0.71709187 4.30737118 7.77104089 -Zn 1.25416629 1.22193689 2.57708772 -Sn 3.76767515 3.65601286 7.73758231 -8 -Lattice="3.6460224226999998 0.0055742345000000006 -0.8705227425000001 -0.12952638160000002 4.1947555666 -0.6224717889 0.0242383321 -0.0034880938 8.4559162473" Properties=species:S:1:pos:R:3 material_id=wbm-3-11112 energy=-61.562 dataset=MatBench pbc="T T T" -La -0.06510676 2.09668956 -0.31074308 -La 0.59908593 0.86542736 2.61329939 -La 2.94171235 3.33563101 4.34689405 -Fe 1.82218435 0.00140335 -0.43449480 -C 1.47848501 0.67121126 6.40689433 -C 2.06040773 3.52309182 0.55679206 -C 2.34016284 3.00837179 1.77266871 -C 1.20351969 1.18886386 5.19095722 -12 -Lattice="3.7521800780000003 -7.94606e-05 0.0006530885 -0.0006820916 8.0410902008 -3.2320821217 0.0016492779 -0.0303045319 9.9704333399" Properties=species:S:1:pos:R:3 material_id=wbm-2-44992 energy=-57.213 dataset=MatBench pbc="T T T" +Lattice="3.7521800780000003 -7.94606e-05 0.0006530885 -0.0006820916 8.0410902008 -3.2320821217 0.0016492779 -0.0303045319 9.9704333399" Properties=species:S:1:pos:R:3 material_id=wbm-2-44992 energy=-57.213 dataset=MatBench index=131 pbc="T T T" Rb 2.81491919 1.96458007 1.87850830 Rb 0.94021385 6.04889072 4.86608709 Nb 0.93796231 2.43828603 7.31075689 @@ -56605,7 +15679,7 @@ Se 2.81354449 5.79854444 1.92368892 Se 0.93780039 3.74005395 -0.29488912 Se 0.93931784 7.06193617 -1.62896887 6 -Lattice="4.8998009902 0.027978630400000003 -1.151918523 -3.070479636 3.8190553587 -1.1507150311 -0.0144202038 -0.028731097400000002 5.035347794" Properties=species:S:1:pos:R:3 material_id=wbm-3-21467 energy=-55.276 dataset=MatBench pbc="T T T" +Lattice="4.8998009902 0.027978630400000003 -1.151918523 -3.070479636 3.8190553587 -1.1507150311 -0.0144202038 -0.028731097400000002 5.035347794" Properties=species:S:1:pos:R:3 material_id=wbm-3-21467 energy=-55.276 dataset=MatBench index=132 pbc="T T T" Ta 1.19766884 0.59015792 1.94322571 Ta 3.07598264 1.33075981 -0.42553622 Ta -1.26197997 2.48594435 3.15746918 @@ -56613,7 +15687,7 @@ Ta 0.61832406 3.22386446 0.79018866 Cu 1.37094967 2.88871181 -1.72749566 Cu 0.45866461 0.96397016 -0.57505685 6 -Lattice="4.0914095984 -0.00019439550000000002 0.0001925897 -0.0001943917 4.0929497357 -0.0008842716 0.00029552880000000004 -0.001356725 6.2833402676" Properties=species:S:1:pos:R:3 material_id=wbm-3-36704 energy=-21.409 dataset=MatBench pbc="T T T" +Lattice="4.0914095984 -0.00019439550000000002 0.0001925897 -0.0001943917 4.0929497357 -0.0008842716 0.00029552880000000004 -0.001356725 6.2833402676" Properties=species:S:1:pos:R:3 material_id=wbm-3-36704 energy=-21.409 dataset=MatBench index=133 pbc="T T T" Li 0.00246083 2.04659192 1.94490303 Li 2.04757372 -0.00216325 4.33967697 As -0.00157347 2.04369730 4.57084630 @@ -56621,21 +15695,7 @@ As 2.04359541 -0.00171004 1.71055222 Au -0.00073596 0.00188875 -0.00215747 Au 2.04609333 2.04811486 0.00182195 12 -Lattice="4.8871144806 -0.030798685000000003 0.1421864225 1.892833626 4.5027040757 0.1421094968 -0.0208048539 -0.013883672900000001 6.7530378004" Properties=species:S:1:pos:R:3 material_id=wbm-4-28230 energy=-94.543 dataset=MatBench pbc="T T T" -Ce 1.88034182 4.50486089 3.51521819 -V -0.02004944 -0.01188530 6.75944904 -P 2.43763868 1.60755862 5.32039113 -P 4.32297723 2.85123490 1.71792007 -O 4.28767334 1.29236533 1.52583046 -O 1.53751205 1.00764657 6.39436241 -O 2.02460125 1.31944523 3.86506690 -O 4.73997654 3.10766209 3.17695493 -O 5.22995146 3.44439363 0.64599804 -O 2.88324915 3.45425235 1.53350905 -O 3.88556791 1.02460673 5.50558682 -O 2.44786709 3.16995932 5.49803527 -12 -Lattice="2.8207429181 -0.00011588350000000001 0.001132456 2.0787000000000003e-05 6.4929047376 0.6360220473 0.0026035901000000003 0.5733031142 9.0074058448" Properties=species:S:1:pos:R:3 material_id=wbm-2-1775 energy=-64.988 dataset=MatBench pbc="T T T" +Lattice="2.8207429181 -0.00011588350000000001 0.001132456 2.0787000000000003e-05 6.4929047376 0.6360220473 0.0026035901000000003 0.5733031142 9.0074058448" Properties=species:S:1:pos:R:3 material_id=wbm-2-1775 energy=-64.988 dataset=MatBench index=134 pbc="T T T" Mn 0.00158332 4.15138459 6.30320686 Mn 0.00194754 2.91490095 3.33992604 Al 0.00365401 0.28473249 4.50451128 @@ -56649,13 +15709,13 @@ Al 1.41206476 2.37690816 5.31520831 Co 0.00125821 1.32381942 6.90324777 Co 0.00375974 5.74147176 2.74095536 4 -Lattice="3.7286762897 0.00020407900000000002 2.1523690392 1.2430208566 3.5154131206 2.1524792817 -0.0003635677 -0.0001220558 4.3053678064" Properties=species:S:1:pos:R:3 material_id=wbm-2-25871 energy=-13.869 dataset=MatBench pbc="T T T" +Lattice="3.7286762897 0.00020407900000000002 2.1523690392 1.2430208566 3.5154131206 2.1524792817 -0.0003635677 -0.0001220558 4.3053678064" Properties=species:S:1:pos:R:3 material_id=wbm-2-25871 energy=-13.869 dataset=MatBench index=135 pbc="T T T" Mg 3.72843921 2.63677821 6.45781417 Cu 0.00022603 -0.00028193 0.00029619 Cu 2.48575987 1.75758053 4.30488561 Au 1.24257525 0.87916590 2.15232821 8 -Lattice="4.0108446183 5.7575800000000005e-05 -0.9416770364 -0.22232131930000001 4.0058871862 -0.9421190224 -0.0115564786 -0.0132041247 8.9560068235" Properties=species:S:1:pos:R:3 material_id=wbm-4-1659 energy=-48.097 dataset=MatBench pbc="T T T" +Lattice="4.0108446183 5.7575800000000005e-05 -0.9416770364 -0.22232131930000001 4.0058871862 -0.9421190224 -0.0115564786 -0.0132041247 8.9560068235" Properties=species:S:1:pos:R:3 material_id=wbm-4-1659 energy=-48.097 dataset=MatBench index=136 pbc="T T T" Zr 0.00052868 -0.00039962 -0.00013725 Zr 0.91163638 0.96281409 3.87694136 Zr 2.86658137 3.03011151 3.19540765 @@ -56665,13 +15725,13 @@ Al 0.35021397 2.49187713 1.49696898 Al 1.30879448 3.50465068 5.57456775 Al 3.42506284 1.50085907 5.57493445 4 -Lattice="4.1172018882 9.534390000000001e-05 1.1033286448 1.9109489029 3.6466510932 1.1031877643 0.0012157371 0.00041793980000000004 8.2321790427" Properties=species:S:1:pos:R:3 material_id=wbm-2-44754 energy=-14.97 dataset=MatBench pbc="T T T" +Lattice="4.1172018882 9.534390000000001e-05 1.1033286448 1.9109489029 3.6466510932 1.1031877643 0.0012157371 0.00041793980000000004 8.2321790427" Properties=species:S:1:pos:R:3 material_id=wbm-2-44754 energy=-14.97 dataset=MatBench index=137 pbc="T T T" Rb 3.01453957 1.82361694 5.22045667 Bi -0.00098214 -0.00102453 -0.00052553 Se 1.58964018 0.96159807 2.30314773 Se 4.44085218 2.68655610 8.13496431 10 -Lattice="4.0402076048 0.00032291220000000003 -0.0004802159 0.0003229101 4.0404530882 0.000763636 -0.0011485102 0.0017974206 9.8923452238" Properties=species:S:1:pos:R:3 material_id=wbm-4-11805 energy=-71.952 dataset=MatBench pbc="T T T" +Lattice="4.0402076048 0.00032291220000000003 -0.0004802159 0.0003229101 4.0404530882 0.000763636 -0.0011485102 0.0017974206 9.8923452238" Properties=species:S:1:pos:R:3 material_id=wbm-4-11805 energy=-71.952 dataset=MatBench index=138 pbc="T T T" Sr 3.02982528 3.03274233 7.42090297 Sr 1.00996116 1.00945334 2.47435586 Fe 3.03057335 3.03332381 1.33046909 @@ -56683,7 +15743,7 @@ Ir 1.00932627 3.03302947 0.00082328 Ir 3.02907592 1.01358421 0.00019073 Ir 3.03055757 3.02592789 3.60857248 12 -Lattice="2.8719435067 0.0007537204000000001 -0.0001162827 0.0012303089000000001 4.4871921705 -0.0002563821 -0.0004028273 -0.0005756139 9.9216110524" Properties=species:S:1:pos:R:3 material_id=wbm-1-7994 energy=-115.228 dataset=MatBench pbc="T T T" +Lattice="2.8719435067 0.0007537204000000001 -0.0001162827 0.0012303089000000001 4.4871921705 -0.0002563821 -0.0004028273 -0.0005756139 9.9216110524" Properties=species:S:1:pos:R:3 material_id=wbm-1-7994 energy=-115.228 dataset=MatBench index=139 pbc="T T T" V 0.00224807 3.27478665 2.95638391 V 1.43423369 1.21120526 6.96654357 V 1.43774656 3.38963940 5.43909577 @@ -56696,16 +15756,8 @@ C 1.43733046 4.43530606 3.71599293 C -0.00087593 0.05303068 6.20507492 C 1.43608347 2.29617065 8.67662307 C 0.00051456 2.19113437 1.24415353 -6 -Lattice="3.3072084434 0.0003502967 0.0008074201 0.0003502946 3.3085884466 -7.59775e-05 0.0025138983 -0.0002365422 10.3148835135" Properties=species:S:1:pos:R:3 material_id=wbm-5-17715 energy=-36.958 dataset=MatBench pbc="T T T" -Tm -0.00057117 0.00074934 -0.00165320 -Tm 0.00147589 0.00130573 6.99675641 -Tm 0.00108310 0.00137437 3.31551330 -Rh 1.65664109 1.65232190 8.67316559 -Rh 1.65475613 1.65239944 1.64466133 -Au 1.65423781 1.65466598 5.15986253 8 -Lattice="3.4152898863 0.0001601011 0.0001328975 -1.7075063046999999 2.9565032954 -0.0004660514 0.0005788760000000001 -0.0020164426 15.2628716747" Properties=species:S:1:pos:R:3 material_id=wbm-3-45150 energy=-33.403 dataset=MatBench pbc="T T T" +Lattice="3.4152898863 0.0001601011 0.0001328975 -1.7075063046999999 2.9565032954 -0.0004660514 0.0005788760000000001 -0.0020164426 15.2628716747" Properties=species:S:1:pos:R:3 material_id=wbm-3-45150 energy=-33.403 dataset=MatBench index=140 pbc="T T T" In 0.00121999 1.97408228 8.95586751 In 1.70807203 0.98775406 6.30903031 In 1.70783745 0.98707880 1.32537262 @@ -56715,7 +15767,7 @@ Sn 1.70526118 0.98098366 11.44524968 N 0.00038825 -0.00198105 -0.00312359 N 0.00120385 -0.00236037 7.63154689 12 -Lattice="4.2429571498 0.0007125106000000001 -0.0003341435 0.0015765463 7.8347069474 -4.522961843 -0.0006630326 4.10037e-05 9.0455429002" Properties=species:S:1:pos:R:3 material_id=wbm-2-40452 energy=-38.907 dataset=MatBench pbc="T T T" +Lattice="4.2429571498 0.0007125106000000001 -0.0003341435 0.0015765463 7.8347069474 -4.522961843 -0.0006630326 4.10037e-05 9.0455429002" Properties=species:S:1:pos:R:3 material_id=wbm-2-40452 energy=-38.907 dataset=MatBench index=141 pbc="T T T" Rb 0.00250914 -0.01199068 0.00454870 In 2.12357988 1.62608349 6.23735102 In 2.12051309 3.25024355 -0.00385691 @@ -56729,7 +15781,7 @@ In 0.00197213 0.00059418 4.51717924 Pd -0.00305454 5.22239153 -0.00088986 Pd -0.00257727 2.61118100 4.52215569 8 -Lattice="4.0710352128 -0.0018213136000000002 -1.1876299262 -0.19426772450000002 5.1216261345 -0.6606535268 0.2203680714 0.1201926938 8.3261097882" Properties=species:S:1:pos:R:3 material_id=wbm-2-8678 energy=-35.588 dataset=MatBench pbc="T T T" +Lattice="4.0710352128 -0.0018213136000000002 -1.1876299262 -0.19426772450000002 5.1216261345 -0.6606535268 0.2203680714 0.1201926938 8.3261097882" Properties=species:S:1:pos:R:3 material_id=wbm-2-8678 energy=-35.588 dataset=MatBench index=142 pbc="T T T" Ca 3.48949565 2.29877431 4.39365382 Ca 0.60696300 2.94342988 2.08297169 Ca 0.00024631 -0.00518068 -0.00003332 @@ -56738,66 +15790,27 @@ Ga 1.94146274 2.55084268 -0.91495704 Ga 2.62372758 0.39576755 1.42404117 Ru 3.10389428 4.80607316 3.07198317 Ru 0.99285735 0.43875877 3.40361486 -12 -Lattice="5.3639724029 -0.00018575660000000002 0.0004150867 -2.6821470732 4.6455915665 0.00012371420000000002 0.0006582833000000001 0.0006066169 8.4853738943" Properties=species:S:1:pos:R:3 material_id=wbm-2-1371 energy=-62.291 dataset=MatBench pbc="T T T" -Lu 2.68049393 1.55310397 7.96642381 -Lu 0.00111714 3.09999374 3.72561943 -Lu 2.68067486 1.55148564 4.75435412 -Lu -0.00060934 3.09899729 0.51223043 -Al -1.31936028 3.85938713 6.36600354 -Al 2.68453216 3.07261444 2.12392616 -Al 1.36453195 0.78569945 2.12351598 -Al 1.32143886 3.85811568 6.36779548 -Al 0.00158070 1.57240924 6.36635620 -Al 4.00354670 0.78441138 2.12329875 -Pt -0.00208539 -0.00096567 4.24203963 -Pt -0.00311408 -0.00488684 0.00068691 -10 -Lattice="6.2471763685 0.0004389166 3.6092742999 2.0834243949 5.8944577709 3.6087091410000003 -0.0003199624 -0.0009422398 7.2175815646" Properties=species:S:1:pos:R:3 material_id=wbm-3-36761 energy=-44.294 dataset=MatBench pbc="T T T" -Rb 6.19333712 4.44413556 10.83321151 -Rb 2.03639127 1.48841629 3.61631888 -Li 4.18107502 2.93434100 7.21083093 -Eu 8.34406223 5.88742739 14.43167106 -Cl 6.21341545 4.38769782 7.22177958 -Cl 3.15829988 4.38940722 5.45028549 -Cl 5.19744051 1.49705116 5.44754617 -Cl 2.13598029 1.49882268 7.21884880 -Cl 5.19580890 1.50574627 8.98359501 -Cl 3.16009230 4.38325026 8.98039413 4 -Lattice="4.5663101465 -0.0002196051 2.6366402619000002 1.5224077306 4.3048553563 2.6357545176 0.0009302118000000001 -0.0004270709 5.2716693747" Properties=species:S:1:pos:R:3 material_id=wbm-1-8060 energy=-13.559 dataset=MatBench pbc="T T T" +Lattice="4.5663101465 -0.0002196051 2.6366402619000002 1.5224077306 4.3048553563 2.6357545176 0.0009302118000000001 -0.0004270709 5.2716693747" Properties=species:S:1:pos:R:3 material_id=wbm-1-8060 energy=-13.559 dataset=MatBench index=143 pbc="T T T" Ca 3.04554211 2.15212597 5.27170499 Ca 0.00060519 -0.00045873 -0.00104555 Pb 4.56746723 3.22666237 7.90905154 Au 1.52085760 1.07798342 2.63638525 -11 -Lattice="3.8903215276000003 -0.00019173550000000001 -0.7265664509 -0.1346176027 3.8876420354 -0.7272197065 -0.1438861987 -0.15070831340000002 10.1036613806" Properties=species:S:1:pos:R:3 material_id=wbm-3-37217 energy=-89.571 dataset=MatBench pbc="T T T" -Li 2.79472460 0.90264104 4.32250542 -La -0.00184525 0.01391651 0.00193760 -Nb 1.32447543 1.37332517 7.21066360 -Nb 2.28665145 2.36942134 1.43644238 -O 1.04656612 1.05138807 5.49681136 -O 3.34927994 1.45162632 7.25443272 -O 2.27667304 0.34411344 1.39753324 -O 2.58524905 2.64931909 3.15349755 -O 1.34618038 3.40769230 7.31577373 -O 0.25117533 2.27969634 1.33414438 -F 1.87905832 1.94307188 -0.72603228 5 -Lattice="4.4243075752 -0.0033048978 0.0004695837 -2.2150176426 3.8379426941 0.0016479417 0.0007144321 0.0027829639 6.0986572001" Properties=species:S:1:pos:R:3 material_id=wbm-1-46722 energy=-24.069 dataset=MatBench pbc="T T T" +Lattice="4.4243075752 -0.0033048978 0.0004695837 -2.2150176426 3.8379426941 0.0016479417 0.0007144321 0.0027829639 6.0986572001" Properties=species:S:1:pos:R:3 material_id=wbm-1-46722 energy=-24.069 dataset=MatBench index=144 pbc="T T T" Sn 0.00172695 -0.00048303 0.00031848 Sn 2.20871067 1.27530748 2.15095361 Sn 0.00040146 2.56293112 3.95100639 Pd 2.21286030 1.28184381 5.01505722 Pd -0.00369064 2.55524214 1.08421375 4 -Lattice="4.6654917643000005 0.0003361927 -0.0005116104 -2.3327372202 3.2992990713 2.3334682781 -0.0004674831 2.01328e-05 4.6663743145000005" Properties=species:S:1:pos:R:3 material_id=wbm-1-57201 energy=-34.017 dataset=MatBench pbc="T T T" +Lattice="4.6654917643000005 0.0003361927 -0.0005116104 -2.3327372202 3.2992990713 2.3334682781 -0.0004674831 2.01328e-05 4.6663743145000005" Properties=species:S:1:pos:R:3 material_id=wbm-1-57201 energy=-34.017 dataset=MatBench index=145 pbc="T T T" Hf -2.33277440 3.29915859 2.33342626 Hf 2.33259596 -0.00034943 2.33249485 Tc 2.33178361 1.65050511 4.66610808 Ag 0.00045680 1.64981836 2.33370141 12 -Lattice="5.4549260892 0.0178259127 -1.7031056320000002 -2.9461181005 4.5903599384 -1.7028092047 -0.009747442700000001 -0.0176558947 5.7134437016" Properties=species:S:1:pos:R:3 material_id=wbm-2-34695 energy=-62.463 dataset=MatBench pbc="T T T" +Lattice="5.4549260892 0.0178259127 -1.7031056320000002 -2.9461181005 4.5903599384 -1.7028092047 -0.009747442700000001 -0.0176558947 5.7134437016" Properties=species:S:1:pos:R:3 material_id=wbm-2-34695 energy=-62.463 dataset=MatBench index=146 pbc="T T T" Cu -0.83209504 3.47051408 1.13181392 Cu 1.27270573 2.33412834 -1.72775034 Bi 3.34724175 1.14137702 1.15680828 @@ -56810,20 +15823,8 @@ O 2.10934708 0.76652331 2.83536557 O -1.98349471 3.22504843 2.68936369 O 0.78699194 3.34135911 2.47524947 O -0.35174166 1.22169040 4.05085147 -10 -Lattice="5.3695377037 0.0436953536 1.0506715449 2.4844024223 4.7591887087 1.0509654872 0.0728707435 0.045076780600000005 7.697808214" Properties=species:S:1:pos:R:3 material_id=wbm-3-72351 energy=-25.655 dataset=MatBench pbc="T T T" -Yb 6.32642541 4.69609792 2.93436169 -Yb 0.82164905 1.33698239 3.01424660 -Yb 1.59775738 0.15040539 6.86460409 -Yb 7.09928219 3.52042750 6.78067747 -Zn 5.38529453 2.48980853 9.02864364 -Zn 3.29022748 1.21520400 4.62019784 -Zn 2.54752168 2.35379702 0.76774315 -Zn 4.63003200 3.63466789 5.18412161 -Si 4.46126129 1.65514870 6.82621353 -Si 3.47460051 3.18726961 2.97641661 6 -Lattice="4.1422315349 2.8092500000000003e-05 2.3923059567 1.3810393605 3.9052609635 2.3918399547 0.0007292437 -5.50889e-05 4.7833488741" Properties=species:S:1:pos:R:3 material_id=wbm-2-44428 energy=-31.764 dataset=MatBench pbc="T T T" +Lattice="4.1422315349 2.8092500000000003e-05 2.3923059567 1.3810393605 3.9052609635 2.3918399547 0.0007292437 -5.50889e-05 4.7833488741" Properties=species:S:1:pos:R:3 material_id=wbm-2-44428 energy=-31.764 dataset=MatBench index=147 pbc="T T T" Sc 1.38095136 0.97720353 2.39144264 Ni 3.45351365 2.44055845 5.98118286 Ni 1.37904141 2.44118788 4.78386752 @@ -56831,31 +15832,13 @@ Ni 2.76204582 0.48424249 4.78349406 Ni 3.45294416 2.44127516 3.58630207 Hg 0.00050943 0.00231280 0.00058369 4 -Lattice="3.8340921305 -0.0001298414 2.2137142831 1.27854966 3.6135435552 2.212603356 0.0009990744 -0.0006541325 4.4256980704" Properties=species:S:1:pos:R:3 material_id=wbm-2-12411 energy=-27.178 dataset=MatBench pbc="T T T" -Tm 3.83716888 2.71131094 6.63821987 -Cr -0.00044611 -0.00070615 -0.00013309 -Cr 2.55706675 1.80538799 4.42689920 -Sb 1.27667177 0.90314661 2.21303759 -4 -Lattice="3.8732806762000003 -0.0009476978 2.236999397 1.2908003236 3.6506342179 2.2359595526 9.70734e-05 -0.0012047174 4.4738306445" Properties=species:S:1:pos:R:3 material_id=wbm-1-33900 energy=-38.001 dataset=MatBench pbc="T T T" +Lattice="3.8732806762000003 -0.0009476978 2.236999397 1.2908003236 3.6506342179 2.2359595526 9.70734e-05 -0.0012047174 4.4738306445" Properties=species:S:1:pos:R:3 material_id=wbm-1-33900 energy=-38.001 dataset=MatBench index=148 pbc="T T T" Nb 0.00031540 -0.00132773 0.00064969 Nb 2.58193436 1.82251046 4.47499209 Os 1.28947248 0.91554773 2.23390934 Pt 3.87454487 2.73599224 6.71063329 -10 -Lattice="4.8167699092 0.0003059157 2.7805946309 1.6056742874 4.5418228677 2.7809481251 -0.0001253695 0.0003443185 5.5614063896" Properties=species:S:1:pos:R:3 material_id=wbm-3-53660 energy=-66.779 dataset=MatBench pbc="T T T" -Sr 1.60446556 1.13154478 2.78140340 -Sr 4.81501939 3.40319221 8.34269309 -Ho 3.21181295 2.27215719 5.56186862 -Fe -0.00064009 -0.00072184 -0.00020863 -O 2.35809445 3.48046422 7.04248845 -O 4.06646709 1.06419915 7.04008592 -O 2.35802440 3.48085269 4.08117906 -O 4.91905155 3.48077875 5.56045009 -O 4.06596693 1.06385062 4.08180548 -O 1.50217251 1.06481116 5.56150567 8 -Lattice="4.2936403081 -9.73416e-05 0.0007380029000000001 -2.9369e-06 7.4738790209 0.0018818016 0.0017465902 0.0037058654 7.3605560813" Properties=species:S:1:pos:R:3 material_id=wbm-1-22407 energy=-25.797 dataset=MatBench pbc="T T T" +Lattice="4.2936403081 -9.73416e-05 0.0007380029000000001 -2.9369e-06 7.4738790209 0.0018818016 0.0017465902 0.0037058654 7.3605560813" Properties=species:S:1:pos:R:3 material_id=wbm-1-22407 energy=-25.797 dataset=MatBench index=149 pbc="T T T" In 1.07467435 5.64371516 -0.00748298 In 1.07017297 5.56942584 3.66807743 In 3.22029364 1.90832855 3.69898401 @@ -56864,34 +15847,14 @@ Te 1.07268026 0.61521768 1.85963728 Te 1.07672302 3.13155649 5.56013758 Te 3.21855080 4.34591847 1.79889436 Te 3.22269691 6.86071730 5.50029552 -6 -Lattice="4.7992633398 0.012661007 2.7165402472 1.5673591248 4.5137904815 2.7336573171 0.010701172600000001 0.0061789723 5.5042577491" Properties=species:S:1:pos:R:3 material_id=wbm-4-89 energy=-20.246 dataset=MatBench pbc="T T T" -La -0.00048697 0.00115333 0.00157109 -Ag 3.19502538 0.58331456 5.47481704 -Ag 3.98874110 2.82643226 6.83835353 -Ag 1.60271284 1.13106967 2.73767947 -Ag 3.96924889 2.82670375 4.09638972 -Ag 1.59349246 2.82901727 5.49739274 4 -Lattice="3.3856606735 0.0017321839 -0.0007488068 0.0017321836 3.3862775366 0.0004964725 -0.0010516674 0.0006971821 4.8235071216000005" Properties=species:S:1:pos:R:3 material_id=wbm-2-33336 energy=-23.346 dataset=MatBench pbc="T T T" -Tb 1.69220994 1.69157954 2.41297563 -Cd 0.00177692 0.00023386 -0.00206598 -O 1.69223017 1.69488442 -0.00064442 -O 0.00012416 0.00200907 2.41298956 -4 -Lattice="3.071054991 0.00013031540000000002 -0.9185354087000001 -0.00033638390000000003 4.3656832592 -0.0017888677 -0.0498480038 -0.0021261869000000003 5.3886995678" Properties=species:S:1:pos:R:3 material_id=wbm-1-46966 energy=-33.027 dataset=MatBench pbc="T T T" +Lattice="3.071054991 0.00013031540000000002 -0.9185354087000001 -0.00033638390000000003 4.3656832592 -0.0017888677 -0.0498480038 -0.0021261869000000003 5.3886995678" Properties=species:S:1:pos:R:3 material_id=wbm-1-46966 energy=-33.027 dataset=MatBench index=150 pbc="T T T" Hf 2.61562665 3.27329449 0.34268666 Hf 0.40521336 1.09080417 4.12549406 Pd 1.76657307 3.27319290 3.08844683 Pd 1.25432813 1.09008322 1.38012305 -4 -Lattice="5.4074629404 0.21892148860000002 1.2319743155 -2.2045695948 2.6145799831 4.1384786179 -0.0676076067 0.0804132679 5.3707292353" Properties=species:S:1:pos:R:3 material_id=wbm-3-21572 energy=-24.452 dataset=MatBench pbc="T T T" -Tm -1.55197156 2.66929855 8.83715297 -Tm 1.64387599 2.19610880 7.39517434 -Cu -0.90253848 1.89906054 6.12263963 -Ir 3.20757619 0.34160397 5.95138293 8 -Lattice="3.4276825546 -0.0007294883 0.0001796395 -1.7144730582 2.9683389451 -0.00022797140000000002 0.0009461736 -0.0008310664 18.4671855197" Properties=species:S:1:pos:R:3 material_id=wbm-1-52401 energy=-47.272 dataset=MatBench pbc="T T T" +Lattice="3.4276825546 -0.0007294883 0.0001796395 -1.7144730582 2.9683389451 -0.00022797140000000002 0.0009461736 -0.0008310664 18.4671855197" Properties=species:S:1:pos:R:3 material_id=wbm-1-52401 energy=-47.272 dataset=MatBench index=151 pbc="T T T" Nb -0.00150076 1.97882992 4.61793954 Nb 1.71392274 0.98834184 13.85094321 Pb 0.00026492 0.00002852 -0.00280185 @@ -56901,13 +15864,13 @@ Se 0.00037768 -0.00000376 6.28150081 Se 0.00104627 -0.00108198 12.18741072 Se 0.00099526 -0.00077829 2.95381109 4 -Lattice="4.0766998029 2.83448e-05 2.3532228801 1.3588466184 3.8420628603 2.3533615168 0.0009084437 0.0008121555 4.7048722862" Properties=species:S:1:pos:R:3 material_id=wbm-3-60496 energy=-15.565 dataset=MatBench pbc="T T T" +Lattice="4.0766998029 2.83448e-05 2.3532228801 1.3588466184 3.8420628603 2.3533615168 0.0009084437 0.0008121555 4.7048722862" Properties=species:S:1:pos:R:3 material_id=wbm-3-60496 energy=-15.565 dataset=MatBench index=152 pbc="T T T" Tl 2.71971556 1.92163402 4.70463201 Tl 0.00148817 0.00018230 -0.00109641 Pd 1.35762557 0.96054353 2.35396055 Pd 4.07585299 2.88199519 7.05968887 9 -Lattice="4.1568205179 -0.0575335765 0.1995278588 0.1360691309 7.1756717355 2.914689531 -0.4500341974 -0.4829794274 7.8617915868" Properties=species:S:1:pos:R:3 material_id=wbm-4-33059 energy=-30.478 dataset=MatBench pbc="T T T" +Lattice="4.1568205179 -0.0575335765 0.1995278588 0.1360691309 7.1756717355 2.914689531 -0.4500341974 -0.4829794274 7.8617915868" Properties=species:S:1:pos:R:3 material_id=wbm-4-33059 energy=-30.478 dataset=MatBench index=153 pbc="T T T" Ag -0.00505373 0.01345111 0.00222575 S 0.18540581 3.50874762 7.29215673 S 3.67151747 3.13417400 3.67370186 @@ -56918,7 +15881,7 @@ S 3.40163699 1.85192561 6.55626386 I 1.74609893 5.77612745 9.10818645 I 2.07646064 0.81220793 1.90193221 11 -Lattice="5.8536938982 0.0003535514 -3.3788061892 -1.947599065 5.5220234909 -3.3769816765 0.0102404113 0.0166975779 6.7818592529" Properties=species:S:1:pos:R:3 material_id=wbm-3-66733 energy=-55.143 dataset=MatBench pbc="T T T" +Lattice="5.8536938982 0.0003535514 -3.3788061892 -1.947599065 5.5220234909 -3.3769816765 0.0102404113 0.0166975779 6.7818592529" Properties=species:S:1:pos:R:3 material_id=wbm-3-66733 energy=-55.143 dataset=MatBench index=154 pbc="T T T" Sc -0.00302307 -0.00399373 0.00733635 Co 3.07161956 1.48475471 2.98692908 Co 1.52129933 2.15069766 -1.79858682 @@ -56931,7 +15894,7 @@ Pb 2.92434191 -0.00011472 -1.69020374 Pb 1.76306908 2.49782970 0.75442859 Pb -0.97408138 2.75952830 -1.68971382 10 -Lattice="4.1963212239 6.67758e-05 4.73625e-05 6.680520000000001e-05 4.196463257 0.0004429115 0.0001322471 0.0012510273000000001 9.9677585678" Properties=species:S:1:pos:R:3 material_id=wbm-3-57570 energy=-73.883 dataset=MatBench pbc="T T T" +Lattice="4.1963212239 6.67758e-05 4.73625e-05 6.680520000000001e-05 4.196463257 0.0004429115 0.0001322471 0.0012510273000000001 9.9677585678" Properties=species:S:1:pos:R:3 material_id=wbm-3-57570 energy=-73.883 dataset=MatBench index=155 pbc="T T T" Ba 1.04904951 1.05148263 7.42152263 Ba 3.14762214 3.14894960 2.54496357 P 3.14905488 1.04898382 4.98386022 @@ -56943,7 +15906,7 @@ Os 3.14800481 3.14714723 6.03589035 Os 1.04878565 1.04923935 3.92981159 Os 1.04848221 3.14846968 9.96916997 12 -Lattice="5.1903308945 0.0825193802 -1.6013879661 -2.8060980765 4.3667299725 -1.6009902545 -0.044363352200000004 -0.08229517010000001 5.4300870985" Properties=species:S:1:pos:R:3 material_id=wbm-1-41498 energy=-81.666 dataset=MatBench pbc="T T T" +Lattice="5.1903308945 0.0825193802 -1.6013879661 -2.8060980765 4.3667299725 -1.6009902545 -0.044363352200000004 -0.08229517010000001 5.4300870985" Properties=species:S:1:pos:R:3 material_id=wbm-1-41498 energy=-81.666 dataset=MatBench index=156 pbc="T T T" V 3.17914347 1.13460259 1.09934400 V 2.39470972 4.47324682 -3.21580442 Pt -0.83333290 3.24619392 1.11898624 @@ -56957,7 +15920,7 @@ O 2.07002923 0.88465542 2.59330917 O -0.51190259 0.95237378 3.92285104 O 0.80250336 3.32328105 2.24864674 10 -Lattice="4.2661456466 0.0020524904000000003 1.8566999278 1.7298291071 3.9023798896 1.8578031806 0.11394230500000001 0.0758234347 5.5606042052" Properties=species:S:1:pos:R:3 material_id=wbm-3-10928 energy=-79.591 dataset=MatBench pbc="T T T" +Lattice="4.2661456466 0.0020524904000000003 1.8566999278 1.7298291071 3.9023798896 1.8578031806 0.11394230500000001 0.0758234347 5.5606042052" Properties=species:S:1:pos:R:3 material_id=wbm-3-10928 energy=-79.591 dataset=MatBench index=157 pbc="T T T" Sc 0.00020138 0.00100423 -0.00101234 Mn 3.05545017 1.99040184 4.63714471 C 4.60682001 3.00138118 6.89912605 @@ -56968,20 +15931,8 @@ O 2.79124504 3.77700078 3.70989112 O 5.03808520 2.05441731 4.19772622 O 2.69660087 1.02214868 2.88740567 O 3.31616722 0.20363134 5.56656358 -10 -Lattice="4.0034033998 -0.0006466931 0.0007390677000000001 -0.0010270995 6.2141072915 -0.0023104436 0.0012008405 -0.0022285045000000002 6.2073764961" Properties=species:S:1:pos:R:3 material_id=wbm-2-17967 energy=-60.605 dataset=MatBench pbc="T T T" -Lu 2.00177933 1.11220117 4.21939674 -Lu 2.00057541 1.99139574 1.11621373 -Lu 2.00062445 4.21999358 5.08987905 -Lu 1.99989441 5.09813898 1.98438165 -Fe 0.00344778 -0.00207146 6.20669366 -Fe 0.00288065 3.10581481 3.10336373 -Ni -0.00008232 0.80804917 2.29702607 -Ni 0.00076520 2.29798363 5.40171304 -Ni -0.00077671 3.91411062 0.80758385 -Ni -0.00031876 5.40451512 3.90537558 9 -Lattice="4.1621773753 -0.0001529695 0.0005453963000000001 -0.0010288074 5.3270882313 -3.0561761142 0.0009156247 0.0119920239 6.1332325468" Properties=species:S:1:pos:R:3 material_id=wbm-4-12922 energy=-79.966 dataset=MatBench pbc="T T T" +Lattice="4.1621773753 -0.0001529695 0.0005453963000000001 -0.0010288074 5.3270882313 -3.0561761142 0.0009156247 0.0119920239 6.1332325468" Properties=species:S:1:pos:R:3 material_id=wbm-4-12922 energy=-79.966 dataset=MatBench index=158 pbc="T T T" Zr 0.00062351 2.27036015 1.30609474 Zr 0.00093181 3.05987183 -1.76225566 Zr 0.00062929 0.00408403 3.52215132 @@ -56992,7 +15943,7 @@ Ru 2.08231364 1.78247747 3.07176485 Ru -0.00126340 0.00695994 0.00696593 Ru 2.08217225 3.55122290 0.01126591 10 -Lattice="3.150545809 -0.0001145139 -0.0004928198 -1.5754651153 5.4984884764 0.0009171832000000001 -0.0012997721 0.0010465739 8.3209255737" Properties=species:S:1:pos:R:3 material_id=wbm-1-31564 energy=-101.375 dataset=MatBench pbc="T T T" +Lattice="3.150545809 -0.0001145139 -0.0004928198 -1.5754651153 5.4984884764 0.0009171832000000001 -0.0012997721 0.0010465739 8.3209255737" Properties=species:S:1:pos:R:3 material_id=wbm-1-31564 energy=-101.375 dataset=MatBench index=159 pbc="T T T" Ta -0.00061659 0.44359826 6.24034564 Ta 1.57475772 5.05776144 2.08054461 Ta -0.00092934 4.09235198 4.51961954 @@ -57004,25 +15955,19 @@ Al 1.57473425 2.68825987 6.24131194 N -0.00134004 -0.00101394 4.16068780 N -0.00090332 0.00057703 -0.00019410 4 -Lattice="4.261898307 0.0002895307 2.4609476526 1.4207916129 4.0191963187 2.4610884542 -0.0009118007000000001 -0.0004943059 4.9233039289" Properties=species:S:1:pos:R:3 material_id=wbm-4-39052 energy=-13.058 dataset=MatBench pbc="T T T" -Dy 4.26655002 3.01201612 7.38333248 -Lu 1.41944817 1.00325154 2.46114452 -Zn -0.00150254 0.00108332 0.00051705 -Zn 2.83817154 2.01213634 4.92301600 -4 -Lattice="4.4889420753 0.0 2.5921375046 1.496828584 4.2328518347 2.5921374984 0.0 0.0 5.184275" Properties=species:S:1:pos:R:3 material_id=wbm-2-24147 energy=-10.639 dataset=MatBench pbc="T T T" +Lattice="4.4889420753 0.0 2.5921375046 1.496828584 4.2328518347 2.5921374984 0.0 0.0 5.184275" Properties=species:S:1:pos:R:3 material_id=wbm-2-24147 energy=-10.639 dataset=MatBench index=160 pbc="T T T" Li 1.49643818 1.05821296 2.59213491 Cd 4.48934445 3.17463464 7.77641509 Pb 4.48891814 0.00000847 2.59213750 Pb 2.99290927 2.11641745 5.18427500 4 -Lattice="3.6030407741 1.0624400000000001e-05 2.0792255974 1.201230849 3.395791446 2.0789020083 -0.00030699570000000003 -0.0006548592 4.1590774193" Properties=species:S:1:pos:R:3 material_id=wbm-1-58761 energy=-34.664 dataset=MatBench pbc="T T T" +Lattice="3.6030407741 1.0624400000000001e-05 2.0792255974 1.201230849 3.395791446 2.0789020083 -0.00030699570000000003 -0.0006548592 4.1590774193" Properties=species:S:1:pos:R:3 material_id=wbm-1-58761 energy=-34.664 dataset=MatBench index=161 pbc="T T T" Ti 1.20111476 0.84822430 2.07975552 V 2.40011719 1.69917037 4.15694018 V -0.00111049 0.00047026 4.15799306 Fe 3.60553771 2.54419423 6.24019620 12 -Lattice="5.5065483539999995 0.00031248100000000003 0.0002297773 0.00041417 7.4726915199 0.00017825420000000002 0.000301389 0.0001899077 7.4726083192" Properties=species:S:1:pos:R:3 material_id=wbm-2-10761 energy=-59.055 dataset=MatBench pbc="T T T" +Lattice="5.5065483539999995 0.00031248100000000003 0.0002297773 0.00041417 7.4726915199 0.00017825420000000002 0.000301389 0.0001899077 7.4726083192" Properties=species:S:1:pos:R:3 material_id=wbm-2-10761 energy=-59.055 dataset=MatBench index=162 pbc="T T T" Te -0.00115800 1.68425107 0.00012542 Te 2.75073025 0.00083387 1.68423082 Te 2.75045521 -0.00022489 5.78771622 @@ -57035,36 +15980,8 @@ Cl 0.00209735 1.56981955 3.73573697 Cl 2.75515891 3.73634767 1.57093783 Cl 2.75650071 3.73826689 5.90434023 Cl 0.00181356 5.90503292 3.73639824 -10 -Lattice="3.2117028504 0.0018726417 0.0005462941 -1.6028147823999999 4.7564937596 0.0005888561 0.00127699 0.0013044776 7.1146112425" Properties=species:S:1:pos:R:3 material_id=wbm-3-51377 energy=-75.025 dataset=MatBench pbc="T T T" -Tm 0.01350780 2.42691373 5.33056327 -Tm 1.60036838 2.33589496 1.77476359 -Rh -0.00154303 0.00166826 0.00098747 -Rh 0.00375054 -0.00321513 3.55783815 -O 1.60671006 1.27077528 3.90645445 -O 0.00539120 3.48360092 3.21265129 -O 0.00069083 3.48632403 0.34585491 -O 1.60273116 1.27660929 6.77242163 -O 1.61492000 3.90047026 5.33890824 -O -0.00522820 0.86029409 1.77984815 -8 -Lattice="4.2209522074 0.0042792484 -0.0007475777 -2.1133851006 4.9590519727 -8.982220000000001e-05 -0.0014693105 -0.0007939920000000001 8.020578759" Properties=species:S:1:pos:R:3 material_id=wbm-2-40004 energy=-25.385 dataset=MatBench pbc="T T T" -Nd 2.10441486 4.29073200 2.00488952 -Nd -0.00396221 0.67009892 6.01582123 -Hg -0.00214930 3.59783585 4.44229747 -Hg 2.11049423 1.36434066 3.57779003 -Hg -0.00092909 3.59873432 7.58779128 -Hg 2.11121056 1.36581070 0.43219548 -Pd 2.10761246 2.66980075 6.01436600 -Pd -0.00230032 2.29279569 2.00381441 -4 -Lattice="4.0420333497 0.0021763564 2.0358853238 0.8741326234000001 4.0847709006 3.3008152809 -0.1434553237 0.1793109846 5.318555796" Properties=species:S:1:pos:R:3 material_id=wbm-5-9367 energy=-18.5 dataset=MatBench pbc="T T T" -Tb 3.58246273 3.20084617 7.99894022 -Ge 0.72527831 4.25694646 8.61977879 -Ge 2.38807365 2.14148630 5.32016134 -Pb 1.19392799 1.06418588 2.66336140 9 -Lattice="4.1344505678 -0.0007601872 -0.0002187404 -0.0008782396 5.7267886931 -3.3035601127 -0.0003507437 0.0015800249 6.6098568255" Properties=species:S:1:pos:R:3 material_id=wbm-5-609 energy=-57.46 dataset=MatBench pbc="T T T" +Lattice="4.1344505678 -0.0007601872 -0.0002187404 -0.0008782396 5.7267886931 -3.3035601127 -0.0003507437 0.0015800249 6.6098568255" Properties=species:S:1:pos:R:3 material_id=wbm-5-609 energy=-57.46 dataset=MatBench index=163 pbc="T T T" Sc 0.00040795 0.00203923 3.81692905 Sc 0.00004244 3.30977877 -1.90961424 Sc -0.00077544 2.41867097 1.39540339 @@ -57074,24 +15991,8 @@ Al 2.06771188 -0.00140472 1.54219245 Re -0.00006662 -0.00023135 -0.00004713 Ge 2.06586099 1.91020090 3.30572527 Ge 2.06602990 3.81790406 0.00193355 -6 -Lattice="3.7967669777 0.0011976837 0.0003183823 1.8994208269000001 3.2881653355 0.0002227342 0.0005112223 0.0001196669 6.2080895847" Properties=species:S:1:pos:R:3 material_id=wbm-5-11272 energy=-37.109 dataset=MatBench pbc="T T T" -Li 0.00054326 -0.00090222 3.10541578 -Sm -0.00156427 0.00270746 0.00212692 -Co 3.79838600 2.19179654 3.93802119 -Co 1.89923057 1.09721701 2.26824468 -P 3.79743870 2.19301869 1.72162489 -P 1.89961941 1.09518772 4.48587275 -6 -Lattice="4.0448112661 0.0019858708 0.0009300994 0.001986364 4.0474486657 0.000361986 0.0018960735 0.0008487375000000001 7.4258820123" Properties=species:S:1:pos:R:3 material_id=wbm-4-35686 energy=-43.601 dataset=MatBench pbc="T T T" -Dy 1.01615990 1.01657844 4.78074053 -Dy 3.03495772 3.03486150 2.64832017 -Hf 1.01109476 3.03641585 -0.00034809 -Hf 3.03273720 1.01398723 0.00010478 -Si 1.01098066 1.00858530 1.88645555 -Si 3.03825482 3.03957274 5.54036734 12 -Lattice="5.1351241941 2.06069e-05 0.0001935371 -2.5675442514 4.4469407353 -0.00041464320000000004 0.0003213786 -0.0006094342 8.5048492312" Properties=species:S:1:pos:R:3 material_id=wbm-1-18243 energy=-68.287 dataset=MatBench pbc="T T T" +Lattice="5.1351241941 2.06069e-05 0.0001935371 -2.5675442514 4.4469407353 -0.00041464320000000004 0.0003213786 -0.0006094342 8.5048492312" Properties=species:S:1:pos:R:3 material_id=wbm-1-18243 energy=-68.287 dataset=MatBench index=164 pbc="T T T" Hf 2.56600806 1.48187783 4.83447084 Hf -0.00038236 2.96446356 0.58308048 Hf 0.00026726 2.96430179 3.67193624 @@ -57104,61 +16005,15 @@ Ga -0.00005158 -0.00043933 -0.00062644 Ga 0.00085965 -0.00084263 4.25185258 Ga -1.23636744 3.67654973 6.37741356 Ga 2.56833401 2.90992134 2.12535123 -8 -Lattice="3.7365203661 -0.0016759715 0.0006764099 -1.8702529958 5.6229126823 -0.0008988428 0.0016014814 -0.000887153 8.8732290476" Properties=species:S:1:pos:R:3 material_id=wbm-4-16598 energy=-51.984 dataset=MatBench pbc="T T T" -Ho -0.00189760 4.79282528 6.65492857 -Ho 1.86367100 0.82909269 2.21799214 -Ho 0.00231166 1.60319918 8.34971905 -Ho 1.86641391 4.01899449 0.52363606 -Ho 1.86834457 4.01843685 3.91516510 -Ho -0.00091704 1.60342603 4.95912304 -Os 1.87313290 2.71222546 6.65426235 -Os 0.00041602 2.90319825 2.21720015 -4 -Lattice="5.0229894192 -0.0297527712 1.9480136894000002 3.5307867009000002 3.5829732192 1.9480242883 0.0008311811 0.0003120235 3.9112171554" Properties=species:S:1:pos:R:3 material_id=wbm-3-58686 energy=-34.477 dataset=MatBench pbc="T T T" -Gd 2.36191356 0.98358220 1.95297205 -P 5.77693866 2.39645207 5.85661089 -Pt 4.48432750 1.86353944 3.90238726 -Pt 8.76324903 3.64024358 7.80611496 -6 -Lattice="4.2643316011 -0.0169060242 2.4768790462 1.4359223457999999 3.9921075464999998 2.498886132 -0.0092159346 -0.0178667819 4.9327504121" Properties=species:S:1:pos:R:3 material_id=wbm-3-20192 energy=-23.698 dataset=MatBench pbc="T T T" -Ho 1.42062699 0.99230620 2.47923206 -Zn 4.25990958 -0.02138930 7.41847745 -Cu 1.41629551 2.48148727 4.95083405 -Cu 2.83869101 0.46405141 4.94171682 -Cu 3.56050835 2.47156269 6.19776184 -Cu 3.56393539 2.48120804 3.71577474 -10 -Lattice="6.6214374858 -0.0010055379 3.8847739713 2.1693942059 6.2571044349000005 3.8849458891 -0.0656046009 -0.0450187743 7.6977661328" Properties=species:S:1:pos:R:3 material_id=wbm-2-10538 energy=-34.067 dataset=MatBench pbc="T T T" -K 1.85845873 1.32283970 4.41707388 -K 4.36400750 3.10506124 7.73425956 -K 6.86964497 4.88918847 11.04341325 -Yb -0.00072802 -0.00022204 -0.00024440 -Cl 6.01247809 2.10449878 10.14837856 -Cl 2.45280204 4.99284286 9.26311466 -Cl 2.46217890 0.68413424 7.47270097 -Cl 6.25910716 5.52944832 7.99509546 -Cl 6.27332101 1.21826742 6.20773176 -Cl 2.71225155 4.10380157 5.32216324 -8 -Lattice="4.1192543954 0.004083359 0.00064799 -2.0691334588 4.9093887299 0.0001642268 0.0010949283 0.0007126699000000001 7.0226608178" Properties=species:S:1:pos:R:3 material_id=wbm-3-962 energy=-50.479 dataset=MatBench pbc="T T T" -Lu 2.05087928 4.18354750 1.76081402 -Lu -0.00319320 0.73092402 5.27076922 -Al -0.00519470 3.48139691 3.88424119 -Al 2.05726158 1.43073606 3.13850034 -Al -0.00551300 3.48330031 6.64842247 -Al 2.05707516 1.43318382 0.37241414 -Os 2.05578384 2.83819896 5.26519242 -Os -0.00223551 2.07545143 1.75353836 5 -Lattice="3.9283244715 -0.0006844217000000001 -1.5576653010000001 -0.6197162787 3.8795458254 -1.5567733127999999 -0.0082049824 -0.0082980545 5.6971023998" Properties=species:S:1:pos:R:3 material_id=wbm-3-30429 energy=-32.759 dataset=MatBench pbc="T T T" +Lattice="3.9283244715 -0.0006844217000000001 -1.5576653010000001 -0.6197162787 3.8795458254 -1.5567733127999999 -0.0082049824 -0.0082980545 5.6971023998" Properties=species:S:1:pos:R:3 material_id=wbm-3-30429 energy=-32.759 dataset=MatBench index=165 pbc="T T T" Nb 1.86127160 2.18036201 -1.03674570 Ge 3.11476580 1.35095523 2.11598811 Ge 0.84052068 3.29001952 2.11516941 Ge 0.00789289 0.00687165 0.01847124 Ir 0.78636376 0.92465958 1.97760930 8 -Lattice="5.4284513035 -0.0002533517 2.128425195 2.2985473986000002 4.9196811270000005 2.1272777481 -0.031211974700000002 -0.0216888885 8.0808658678" Properties=species:S:1:pos:R:3 material_id=wbm-4-3121 energy=-34.631 dataset=MatBench pbc="T T T" +Lattice="5.4284513035 -0.0002533517 2.128425195 2.2985473986000002 4.9196811270000005 2.1272777481 -0.031211974700000002 -0.0216888885 8.0808658678" Properties=species:S:1:pos:R:3 material_id=wbm-4-3121 energy=-34.631 dataset=MatBench index=166 pbc="T T T" Cs 3.85247897 2.44736499 6.16127701 Cs 7.03355399 4.47665379 6.02797577 Cs 0.66495622 0.41969437 6.30638982 @@ -57168,19 +16023,19 @@ Rh 2.70485133 0.00068830 1.06136636 Rh 3.86371968 2.46552708 2.13341723 Rh 1.14668946 2.45548565 1.06592609 4 -Lattice="2.975843405 -4.25817e-05 -1.0146051169 -4.447e-06 4.3085049174 -0.0007429243 0.1546088435 -0.0010274243 5.330968691" Properties=species:S:1:pos:R:3 material_id=wbm-3-63084 energy=-23.115 dataset=MatBench pbc="T T T" +Lattice="2.975843405 -4.25817e-05 -1.0146051169 -4.447e-06 4.3085049174 -0.0007429243 0.1546088435 -0.0010274243 5.330968691" Properties=species:S:1:pos:R:3 material_id=wbm-3-63084 energy=-23.115 dataset=MatBench index=167 pbc="T T T" In 2.58085960 1.07641002 2.70186273 In 0.55068968 3.23053677 1.61258751 Ru 1.68157184 1.07703543 0.06439877 Ru 1.44777449 3.23088761 4.25239230 4 -Lattice="4.1347112314 0.001691781 2.384174336 1.379828121 3.8976803436000003 2.3841813068 -0.0007161011000000001 -0.0004972076 4.7695901218" Properties=species:S:1:pos:R:3 material_id=wbm-1-51173 energy=-22.501 dataset=MatBench pbc="T T T" +Lattice="4.1347112314 0.001691781 2.384174336 1.379828121 3.8976803436000003 2.3841813068 -0.0007161011000000001 -0.0004972076 4.7695901218" Properties=species:S:1:pos:R:3 material_id=wbm-1-51173 energy=-22.501 dataset=MatBench index=168 pbc="T T T" Sc 2.75724435 1.95007336 4.76978176 Sc 0.00030145 0.00069901 0.00015157 Cu 1.37844653 0.97346984 2.38268031 Sn 4.13474255 2.92407016 7.15430501 12 -Lattice="4.8658495506 0.0012488971000000001 -2.1482023302 -0.9448468567 4.7719365531 -2.1462654935 0.0431055292 0.055190633 6.6911779845" Properties=species:S:1:pos:R:3 material_id=wbm-1-41367 energy=-97.453 dataset=MatBench pbc="T T T" +Lattice="4.8658495506 0.0012488971000000001 -2.1482023302 -0.9448468567 4.7719365531 -2.1462654935 0.0431055292 0.055190633 6.6911779845" Properties=species:S:1:pos:R:3 material_id=wbm-1-41367 energy=-97.453 dataset=MatBench index=169 pbc="T T T" Ta -0.18764702 4.21694111 2.86843193 Ta 4.15129988 0.61350189 -0.47236251 Bi 2.71777525 1.83399565 2.87146204 @@ -57193,36 +16048,14 @@ O 0.63900546 1.92909925 1.61021922 O 2.59438201 4.96559573 -0.88237000 O -0.92395462 3.79934067 -1.18832084 O 2.67356290 1.29224641 -1.43210616 -9 -Lattice="4.3877389066 -0.0008495572 -0.0010798065 -2.1960810163 7.7175027117 -1.9734663854 -0.0043725133 0.017569567 10.3216546817" Properties=species:S:1:pos:R:3 material_id=wbm-5-21518 energy=-40.817 dataset=MatBench pbc="T T T" -Tm 0.00812474 5.14685367 5.55935945 -Tm 2.20430567 2.56825013 2.77645824 -Tm -2.18788684 7.72579050 8.34265155 -Te 0.00425820 5.85144829 8.35601623 -Te 2.20510324 1.85976657 -0.01749865 -Te 2.20027368 3.27241950 5.57327323 -Te 2.20065165 7.01582835 5.54777154 -Te 0.00870458 0.69473824 2.79135975 -Te 0.00912016 4.43810934 2.76536304 -9 -Lattice="4.3069799033 0.0012852551 0.0001749155 0.0019414536 7.1149786297 -4.1089438874 0.0003234492 0.0006975161000000001 8.2190981837" Properties=species:S:1:pos:R:3 material_id=wbm-4-13653 energy=-43.22 dataset=MatBench pbc="T T T" -Dy 2.15535918 2.85408352 1.65237487 -Dy 2.15634048 4.25898628 5.75937894 -Dy 2.15392701 -0.00350192 4.92139028 -Dy 0.00556017 5.38330146 3.10753963 -Dy -0.00117038 1.73396153 -1.00372075 -Dy 0.00085727 0.00010414 2.00293274 -Ga 2.15066270 0.00285647 0.00061190 -Bi -0.00002586 4.74553940 0.00146746 -Bi -0.00043264 2.37498694 4.10794818 4 -Lattice="4.541418202 -0.0004875392 2.621471698 1.5135600805 4.2802191011 2.6211017613000003 0.0007266174000000001 6.0622600000000005e-05 5.2416850008" Properties=species:S:1:pos:R:3 material_id=wbm-1-8725 energy=-6.814 dataset=MatBench pbc="T T T" +Lattice="4.541418202 -0.0004875392 2.621471698 1.5135600805 4.2802191011 2.6211017613000003 0.0007266174000000001 6.0622600000000005e-05 5.2416850008" Properties=species:S:1:pos:R:3 material_id=wbm-1-8725 energy=-6.814 dataset=MatBench index=170 pbc="T T T" Ca 4.54152323 3.20942297 7.86276575 Ca 1.51367070 1.06952689 2.62063639 Hg 0.00025800 0.00042028 0.00042816 Hg 3.02811754 2.14031385 5.24255740 12 -Lattice="3.8472322500000002 -0.0006058413 0.0007846601 -0.00158045 7.3647296459 -2.2777296675 0.0021173812000000003 -0.0151996435 10.412219221" Properties=species:S:1:pos:R:3 material_id=wbm-2-49936 energy=-69.774 dataset=MatBench pbc="T T T" +Lattice="3.8472322500000002 -0.0006058413 0.0007846601 -0.00158045 7.3647296459 -2.2777296675 0.0021173812000000003 -0.0151996435 10.412219221" Properties=species:S:1:pos:R:3 material_id=wbm-2-49936 energy=-69.774 dataset=MatBench index=171 pbc="T T T" Hf 0.96200839 1.45716820 6.89940042 Hf 2.88524364 5.89127869 1.23580600 Te 2.88265370 0.21860848 8.69940070 @@ -57236,7 +16069,7 @@ Pt 2.88683767 2.88281372 8.50027979 Pt 2.88448195 6.87612591 3.80139529 Pt 0.96418586 0.47112149 4.33748311 8 -Lattice="4.2046735759 0.00046421520000000004 0.0006654806000000001 -2.1019324743 3.6414297955 -0.00030580740000000004 0.0024404877 0.0004973127 8.3154891953" Properties=species:S:1:pos:R:3 material_id=wbm-1-2899 energy=-57.016 dataset=MatBench pbc="T T T" +Lattice="4.2046735759 0.00046421520000000004 0.0006654806000000001 -2.1019324743 3.6414297955 -0.00030580740000000004 0.0024404877 0.0004973127 8.3154891953" Properties=species:S:1:pos:R:3 material_id=wbm-1-2899 energy=-57.016 dataset=MatBench index=172 pbc="T T T" Ta 2.10418315 1.21444137 5.71921376 Ta 0.00071829 2.42934419 1.56007530 Al 0.00273122 0.00018251 7.79758490 @@ -57245,19 +16078,8 @@ Pt 0.00308212 2.42787033 7.05520100 Pt 2.10190563 1.21353361 0.22644740 Pt 2.10314447 1.21443899 2.89748281 Pt 0.00122097 2.42757068 4.38466197 -9 -Lattice="3.4605585622 -0.0008018140000000001 -0.0024981107000000002 0.0013833986 7.0167052712 -4.0489608195 -0.0058554446 0.0019309401000000002 8.1012614241" Properties=species:S:1:pos:R:3 material_id=wbm-2-501 energy=-44.115 dataset=MatBench pbc="T T T" -Er 0.00289377 2.79870838 1.61566498 -Er 0.00454826 4.21776124 -2.43300746 -Er -0.00048834 0.00110670 4.86821719 -Er 1.72564843 5.27063130 3.04418634 -Er 1.72273654 1.74772927 -1.00979636 -Er 1.72391017 0.00002243 2.01340044 -Al 1.73369343 2.33862058 4.05079824 -Al 1.73776893 4.67657265 0.00318959 -Co -0.01273089 0.00275153 -0.00199638 10 -Lattice="5.3873768681 -0.000482241 3.1104392894 1.795528633 5.0791840957 3.110108452 0.0003479822 -0.00015911160000000002 6.2202758301" Properties=species:S:1:pos:R:3 material_id=wbm-3-22454 energy=-41.827 dataset=MatBench pbc="T T T" +Lattice="5.3873768681 -0.000482241 3.1104392894 1.795528633 5.0791840957 3.110108452 0.0003479822 -0.00015911160000000002 6.2202758301" Properties=species:S:1:pos:R:3 material_id=wbm-3-22454 energy=-41.827 dataset=MatBench index=173 pbc="T T T" Tl 1.79105944 1.27435101 3.11082913 Tl 5.38090466 3.81157468 9.33019666 Tl -0.00132749 -0.00110263 0.00064297 @@ -57269,7 +16091,7 @@ F 2.08801948 1.47215905 6.22026356 F 5.09818483 3.60119702 6.21898959 F 4.34480317 1.47336800 4.91875944 12 -Lattice="3.6888757543 -0.0002660724 -0.0016150898000000002 -1.8457650134999999 9.530805152 -0.0008698646 -0.0042060448 -0.0018562006000000001 10.2091247541" Properties=species:S:1:pos:R:3 material_id=wbm-4-40287 energy=-64.418 dataset=MatBench pbc="T T T" +Lattice="3.6888757543 -0.0002660724 -0.0016150898000000002 -1.8457650134999999 9.530805152 -0.0008698646 -0.0042060448 -0.0018562006000000001 10.2091247541" Properties=species:S:1:pos:R:3 material_id=wbm-4-40287 energy=-64.418 dataset=MatBench index=174 pbc="T T T" Cs 0.00035771 4.84245234 2.55920319 Cs 1.83853137 4.69375696 7.65822776 Zr 0.00902168 -0.00620616 5.11783568 @@ -57282,18 +16104,8 @@ Te 0.00387610 7.36203157 9.54909636 Te 1.85603936 2.18368795 0.65046837 Ru -0.02199895 9.15620244 7.64236725 Ru 1.82968868 0.36947794 2.53630974 -8 -Lattice="4.2284241585 0.0057752704 0.0002598305 -0.0016649591 5.7579500373 0.0004597345 0.00034569770000000003 0.00039014700000000003 5.7322950091" Properties=species:S:1:pos:R:3 material_id=wbm-3-19599 energy=-43.732 dataset=MatBench pbc="T T T" -La 3.17287642 0.66866688 1.43415596 -La 1.05249450 5.09551718 4.30185007 -Cu 3.17014125 3.49665012 2.67631306 -Cu 1.05784599 2.26396939 3.05417753 -Cu 1.05818720 2.26638237 5.54258548 -Cu 3.16937213 3.49794093 0.19046055 -Rh 1.05465432 4.30340255 1.43390578 -Rh 3.17284774 1.46393240 4.29860986 9 -Lattice="3.9693344311 -0.0011015593 -0.0002534164 -0.0014220451 6.0394177785 -3.4847553908 -0.0004306007 -0.0026627144 6.9648999283" Properties=species:S:1:pos:R:3 material_id=wbm-3-28650 energy=-42.774 dataset=MatBench pbc="T T T" +Lattice="3.9693344311 -0.0011015593 -0.0002534164 -0.0014220451 6.0394177785 -3.4847553908 -0.0004306007 -0.0026627144 6.9648999283" Properties=species:S:1:pos:R:3 material_id=wbm-3-28650 energy=-42.774 dataset=MatBench index=175 pbc="T T T" Hf 1.98345181 -0.00117003 4.10190453 Hf 1.98391300 3.55397563 -2.05036272 Hf 1.98315536 2.48073747 1.42968562 @@ -57304,7 +16116,7 @@ Ga 0.00089009 4.02639242 -0.00237020 Ga 0.00070202 2.01241635 3.47885927 Ga 1.98430040 -0.00185105 0.00229327 12 -Lattice="4.1333821007000004 0.0026444037000000003 0.0005456642 0.0042582558 7.5305867315 -3.1159414763 0.00109392 0.1683979354 8.1882791253" Properties=species:S:1:pos:R:3 material_id=wbm-2-44668 energy=-41.399 dataset=MatBench pbc="T T T" +Lattice="4.1333821007000004 0.0026444037000000003 0.0005456642 0.0042582558 7.5305867315 -3.1159414763 0.00109392 0.1683979354 8.1882791253" Properties=species:S:1:pos:R:3 material_id=wbm-2-44668 energy=-41.399 dataset=MatBench index=176 pbc="T T T" Au 0.00231746 3.85052735 2.53538160 Au 0.00030336 0.00105962 0.00205474 Au 2.02303931 2.00931946 5.36358366 @@ -57318,7 +16130,7 @@ Se 3.94434878 3.89688381 5.06023985 Se 1.69425412 1.86463510 -0.34021610 Se 1.69798692 1.98521981 2.87759726 8 -Lattice="2.7528624885 0.0065085537 0.0004964972 -1.4005024825999999 5.9873839815 -0.0005068582 0.000926301 -0.0019999306000000002 6.5314224266" Properties=species:S:1:pos:R:3 material_id=wbm-4-24455 energy=-37.266 dataset=MatBench pbc="T T T" +Lattice="2.7528624885 0.0065085537 0.0004964972 -1.4005024825999999 5.9873839815 -0.0005068582 0.000926301 -0.0019999306000000002 6.5314224266" Properties=species:S:1:pos:R:3 material_id=wbm-4-24455 energy=-37.266 dataset=MatBench index=177 pbc="T T T" Ga -0.01789148 4.68926150 6.25704352 Ga -0.01904830 4.69057941 3.54081203 Ga 1.37166664 1.30555494 0.27373641 @@ -57327,14 +16139,8 @@ Ni -0.00183494 0.40703996 4.90134952 Ni 1.35521250 5.58405427 1.63383745 Pd 1.36063475 2.92709394 4.89411664 Pd -0.00779052 3.06513657 1.63371554 -4 -Lattice="4.1785934179 0.00146331 2.4153229216 1.3914983385 3.9346150566 2.4166549833 -0.00015897020000000002 -0.0006196769 4.8206813606" Properties=species:S:1:pos:R:3 material_id=wbm-5-12165 energy=-16.98 dataset=MatBench pbc="T T T" -Pm 1.39314457 0.98067958 2.40977252 -Mg 4.17907455 2.95212563 7.24004375 -Ge 4.17611452 0.00379609 2.41870350 -Ge 2.78516593 1.96804612 4.82578483 10 -Lattice="6.3513875685 -0.21902791600000002 -1.9190687407 -3.8170763496999998 5.1859739994 -1.607391433 -0.14311537200000002 0.0850964079 6.193097048" Properties=species:S:1:pos:R:3 material_id=wbm-3-68524 energy=-44.007 dataset=MatBench pbc="T T T" +Lattice="6.3513875685 -0.21902791600000002 -1.9190687407 -3.8170763496999998 5.1859739994 -1.607391433 -0.14311537200000002 0.0850964079 6.193097048" Properties=species:S:1:pos:R:3 material_id=wbm-3-68524 energy=-44.007 dataset=MatBench index=178 pbc="T T T" Ba 5.02851901 0.44914634 -0.31113433 Ba -2.63879230 4.60483129 2.97830351 Cu -0.82783618 2.53914046 4.91555584 @@ -57346,13 +16152,13 @@ Si 1.58642364 2.46203798 -0.58176780 Si 3.82715850 0.70151006 2.75707542 Si 0.80531594 2.59011640 3.24845987 4 -Lattice="3.5454369009 -0.0005967882000000001 0.0003928361 -0.0006167313 3.5877223287 -0.0005450553 0.00040512640000000004 -0.0005449376 3.5867394216" Properties=species:S:1:pos:R:3 material_id=wbm-2-12570 energy=-21.029 dataset=MatBench pbc="T T T" +Lattice="3.5454369009 -0.0005967882000000001 0.0003928361 -0.0006167313 3.5877223287 -0.0005450553 0.00040512640000000004 -0.0005449376 3.5867394216" Properties=species:S:1:pos:R:3 material_id=wbm-2-12570 energy=-21.029 dataset=MatBench index=179 pbc="T T T" Cr -0.00149082 0.00112063 -0.00080621 Cu 0.00109036 1.79343448 1.79401587 Cu 1.77274066 -0.00129678 1.79320169 Cu 1.77288510 1.79332227 0.00017586 10 -Lattice="5.007660411 -0.055010127900000004 2.8620548891 1.7039714428 4.6741362532 2.9024163837 0.0386199582 -0.0424503663 5.774300184" Properties=species:S:1:pos:R:3 material_id=wbm-3-54716 energy=-75.809 dataset=MatBench pbc="T T T" +Lattice="5.007660411 -0.055010127900000004 2.8620548891 1.7039714428 4.6741362532 2.9024163837 0.0386199582 -0.0424503663 5.774300184" Properties=species:S:1:pos:R:3 material_id=wbm-3-54716 energy=-75.809 dataset=MatBench index=180 pbc="T T T" Ba 4.19196920 1.11532632 4.31780549 Ba 2.55875572 3.45852218 7.22511653 Sc 0.87043383 2.31573804 4.33931645 @@ -57364,12 +16170,12 @@ O 2.60105454 3.52190793 4.33492437 O 1.71421456 1.10674790 2.82342797 O 5.03721067 3.47171330 8.71406574 3 -Lattice="3.1495938662 0.0002777084 -0.9301837618000001 -0.27439843210000003 3.1378757649 -0.9295862500000001 -0.1768176792 -0.1919793082 5.196135058" Properties=species:S:1:pos:R:3 material_id=wbm-1-33908 energy=-25.44 dataset=MatBench pbc="T T T" +Lattice="3.1495938662 0.0002777084 -0.9301837618000001 -0.27439843210000003 3.1378757649 -0.9295862500000001 -0.1768176792 -0.1919793082 5.196135058" Properties=species:S:1:pos:R:3 material_id=wbm-1-33908 energy=-25.44 dataset=MatBench index=181 pbc="T T T" Nb 1.85753806 2.02851371 0.49300622 Nb 0.84081118 0.91911782 2.84644953 Pd 0.00002852 -0.00145736 -0.00309070 20 -Lattice="6.3143656305 0.0009741104000000001 -0.2078051423 0.0010709677 6.8040162227 -0.0007172753000000001 -0.060351526600000004 -0.0009846186 9.4066532355" Properties=species:S:1:pos:R:3 material_id=wbm-1-46192 energy=-87.415 dataset=MatBench pbc="T T T" +Lattice="6.3143656305 0.0009741104000000001 -0.2078051423 0.0010709677 6.8040162227 -0.0007172753000000001 -0.060351526600000004 -0.0009846186 9.4066532355" Properties=species:S:1:pos:R:3 material_id=wbm-1-46192 energy=-87.415 dataset=MatBench index=182 pbc="T T T" In 5.95824560 4.10753484 1.88976075 In 3.47469264 0.70222977 2.52309838 In 0.27529175 2.71183225 7.31176756 @@ -57391,22 +16197,14 @@ S 5.31355761 2.22078473 3.79045972 S 2.10033202 1.18897363 8.58342134 S 0.97252125 4.58386247 5.42304700 5 -Lattice="2.8352085361 0.0150028259 1.697427555 -0.1237240708 3.6536350945000002 0.2202558419 0.2507706071 0.0100767899 5.5508264718" Properties=species:S:1:pos:R:3 material_id=wbm-2-34894 energy=-25.082 dataset=MatBench pbc="T T T" +Lattice="2.8352085361 0.0150028259 1.697427555 -0.1237240708 3.6536350945000002 0.2202558419 0.2507706071 0.0100767899 5.5508264718" Properties=species:S:1:pos:R:3 material_id=wbm-2-34894 energy=-25.082 dataset=MatBench index=183 pbc="T T T" Pd 2.14684229 3.66512469 1.58081234 O 0.41808258 3.21462347 3.70692721 O 1.25433343 1.29043490 5.82160854 O 1.40204459 0.46027415 3.08311808 O 0.57947164 2.38095068 0.96477076 -6 -Lattice="4.0306501927 0.00017225160000000002 -3.63679e-05 0.0001721324 4.0328304477 -0.0002884507 -4.4323700000000004e-05 -0.0003799476 5.6961419808" Properties=species:S:1:pos:R:3 material_id=wbm-5-2657 energy=-38.675 dataset=MatBench pbc="T T T" -La -0.00065596 0.00386549 2.85396506 -Cr 2.01383751 -0.00164572 -0.00295207 -Cr 0.00185296 2.01710300 -0.00305544 -Ga 2.01643639 2.01433227 4.17274559 -Ga 2.01611852 2.01459998 1.51613555 -B -0.00142240 0.00067913 0.00688705 9 -Lattice="3.8710694198 6.17861e-05 -0.0006720725000000001 -1.9353420634 4.4842164655 -2.2898558181 -0.0015226623 0.1170672829 7.479732634" Properties=species:S:1:pos:R:3 material_id=wbm-4-27617 energy=-82.064 dataset=MatBench pbc="T T T" +Lattice="3.8710694198 6.17861e-05 -0.0006720725000000001 -1.9353420634 4.4842164655 -2.2898558181 -0.0015226623 0.1170672829 7.479732634" Properties=species:S:1:pos:R:3 material_id=wbm-4-27617 energy=-82.064 dataset=MatBench index=184 pbc="T T T" Sr 0.00063667 0.00057276 -0.00034166 Ta 0.00009300 1.64660009 3.79346495 Ta 1.93523218 2.95516367 1.39634149 @@ -57416,47 +16214,21 @@ O -0.00099651 3.04044036 4.97154841 O -0.00293039 0.20590333 4.99274248 O 1.93489300 1.56255491 0.21619873 O 1.93480466 4.39577007 0.19748667 -10 -Lattice="3.8888900669 -0.0010504528 -0.0005994119 -0.0021255939 7.3400445534 -0.0015375541 -0.0012229877 -0.0015375402 7.3415492858" Properties=species:S:1:pos:R:3 material_id=wbm-2-20594 energy=-61.232 dataset=MatBench pbc="T T T" -Ce 1.93838141 6.03101533 2.35772798 -Ce 1.94012353 4.97734588 6.03413262 -Ce 1.94275642 2.36244321 1.31274040 -Ce 1.94196182 1.30498762 4.97811228 -Ge 0.00845712 -0.00102680 -0.00135964 -Ge 0.00977955 3.67129946 3.66911247 -Pd -0.00420177 0.95740931 2.71955649 -Pd -0.00338647 2.71178387 6.39021707 -Pd -0.00620127 4.62277991 0.95154751 -Pd -0.00495881 6.38314287 4.61706680 5 -Lattice="3.3046029872 1.60011e-05 -0.9184088302000001 -0.25521496120000003 3.2949472242 -0.9185069767 0.0752843227 0.08115242560000001 6.6734694267" Properties=species:S:1:pos:R:3 material_id=wbm-5-13876 energy=-42.699 dataset=MatBench pbc="T T T" +Lattice="3.3046029872 1.60011e-05 -0.9184088302000001 -0.25521496120000003 3.2949472242 -0.9185069767 0.0752843227 0.08115242560000001 6.6734694267" Properties=species:S:1:pos:R:3 material_id=wbm-5-13876 energy=-42.699 dataset=MatBench index=185 pbc="T T T" Y 2.01456165 2.17551910 0.84263332 Y 1.11111091 1.19914710 3.99398528 Pt -0.00299703 -0.00095591 -0.00027675 N 2.59937835 2.81043754 2.94538237 N 0.52729081 0.56808346 1.89138300 -12 -Lattice="4.486167351 -0.0010416415 0.0013158525000000001 -0.0014005017 6.2993317715 -0.0017890075 0.0026354502 -0.0010595005 8.6641718374" Properties=species:S:1:pos:R:3 material_id=wbm-2-41682 energy=-78.066 dataset=MatBench pbc="T T T" -Ho 1.11965227 2.90619552 7.16713467 -Ho 3.36308981 3.39794072 1.49675419 -Ho 1.11869775 6.05272199 5.82342195 -Ho 3.36194665 0.24415711 2.83479732 -Ho 3.36464894 1.01294901 8.19373178 -Ho 1.12079111 5.29376088 0.47311417 -Ho 3.36255255 4.15812959 4.80670220 -Ho 1.11958406 2.14037782 3.86040530 -Ru 1.12621788 4.80524459 3.07086248 -Ru 3.37081173 1.46368472 5.59104059 -Ru 1.12505356 1.67455736 1.25979231 -Ru 3.37136751 4.63366439 7.40443510 4 -Lattice="4.9460221544 0.7992534511 2.5117150199 2.9107332823 4.0650609791 2.5217122975 -0.3141031797 -0.2000565752 3.7994832859" Properties=species:S:1:pos:R:3 material_id=wbm-5-22579 energy=-16.31 dataset=MatBench pbc="T T T" +Lattice="4.9460221544 0.7992534511 2.5117150199 2.9107332823 4.0650609791 2.5217122975 -0.3141031797 -0.2000565752 3.7994832859" Properties=species:S:1:pos:R:3 material_id=wbm-5-22579 energy=-16.31 dataset=MatBench index=186 pbc="T T T" Nb 1.63347855 1.00951357 2.13925093 Zn 3.78642304 2.33986594 4.48625570 Zn 0.02647991 0.01595163 0.01645769 Sb 5.86759682 3.63105567 6.60740159 10 -Lattice="3.6874925354 -0.0002752381 0.0004985145 -0.000275307 3.6886078252 0.0005340267 0.0012372269 0.0013579797 9.6145668312" Properties=species:S:1:pos:R:3 material_id=wbm-3-10041 energy=-51.869 dataset=MatBench pbc="T T T" +Lattice="3.6874925354 -0.0002752381 0.0004985145 -0.000275307 3.6886078252 0.0005340267 0.0012372269 0.0013579797 9.6145668312" Properties=species:S:1:pos:R:3 material_id=wbm-3-10041 energy=-51.869 dataset=MatBench index=187 pbc="T T T" Sc 0.92213618 0.92277385 7.21553024 Sc 2.76508102 2.76623544 2.39734413 Be 2.76572719 2.76976486 8.29445792 @@ -57468,13 +16240,13 @@ Si 2.76641775 0.92279306 0.00114199 Si 0.92042280 0.92258303 3.48731102 Si 2.76656812 2.76559112 6.12813393 4 -Lattice="3.8784644406 -0.2322869618 2.195564262 1.617305686 3.533606953 2.1966038917 -0.00028334810000000003 0.0010425993 4.391382558" Properties=species:S:1:pos:R:3 material_id=wbm-5-12385 energy=-16.492 dataset=MatBench pbc="T T T" +Lattice="3.8784644406 -0.2322869618 2.195564262 1.617305686 3.533606953 2.1966038917 -0.00028334810000000003 0.0010425993 4.391382558" Properties=species:S:1:pos:R:3 material_id=wbm-5-12385 energy=-16.492 dataset=MatBench index=188 pbc="T T T" Mg 4.12101221 2.47696989 6.58706602 Mg 1.37326861 0.82578834 2.19529179 Pd 0.00034568 0.00086046 4.39197982 Pd 2.74832031 1.65096782 4.39237100 12 -Lattice="5.6605619369 -0.0005424783 -0.0010219551 -0.0005423455 5.6619035449 -0.0002877239 -0.0010221211 -0.0002878634 5.6622584853" Properties=species:S:1:pos:R:3 material_id=wbm-4-29653 energy=-87.283 dataset=MatBench pbc="T T T" +Lattice="5.6605619369 -0.0005424783 -0.0010219551 -0.0005423455 5.6619035449 -0.0002877239 -0.0010221211 -0.0002878634 5.6622584853" Properties=species:S:1:pos:R:3 material_id=wbm-4-29653 energy=-87.283 dataset=MatBench index=189 pbc="T T T" Sc 3.35435951 2.30795402 5.13786343 Sc 2.30495209 5.13719577 3.35410494 Sc 0.52333434 0.52304637 0.52345138 @@ -57488,7 +16260,7 @@ P 3.89414604 1.06303790 1.76496286 P 1.76561957 3.89542464 1.06450417 P 4.59635558 4.59829564 4.59465276 8 -Lattice="3.009613249 0.00022518980000000002 -0.0003843318 0.0009238106 6.0903908478 -3.5152568082 -0.0009189113 0.0013946694 7.0329292735" Properties=species:S:1:pos:R:3 material_id=wbm-1-57991 energy=-49.968 dataset=MatBench pbc="T T T" +Lattice="3.009613249 0.00022518980000000002 -0.0003843318 0.0009238106 6.0903908478 -3.5152568082 -0.0009189113 0.0013946694 7.0329292735" Properties=species:S:1:pos:R:3 material_id=wbm-1-57991 energy=-49.968 dataset=MatBench index=190 pbc="T T T" Ti 1.50580252 3.49757916 2.02097987 Ti 1.50545976 2.59389697 -1.49768559 Ti 1.50422441 0.00109702 2.99518768 @@ -57498,7 +16270,7 @@ In 0.00100464 0.00011041 5.35496008 Fe -0.00184079 4.06070310 0.00074357 Fe -0.00252742 2.03055440 3.51699827 10 -Lattice="3.3185457514 -0.00023809310000000002 0.0005520414 -0.0005235629 7.4492099135 -0.00017301140000000002 0.0011724622 -0.0001730786 7.4485675655" Properties=species:S:1:pos:R:3 material_id=wbm-4-33586 energy=-72.388 dataset=MatBench pbc="T T T" +Lattice="3.3185457514 -0.00023809310000000002 0.0005520414 -0.0005235629 7.4492099135 -0.00017301140000000002 0.0011724622 -0.0001730786 7.4485675655" Properties=species:S:1:pos:R:3 material_id=wbm-4-33586 energy=-72.388 dataset=MatBench index=191 pbc="T T T" Sc 1.65992198 1.13081184 4.85364643 Sc 1.65939090 2.59310257 1.12796617 Sc 1.65941558 4.85504198 6.31778259 @@ -57510,7 +16282,7 @@ Ru -0.00086441 4.77354721 1.05559096 Pb -0.00060141 -0.00217761 0.00223719 Pb 0.00035298 3.72867236 3.72527745 10 -Lattice="4.940490853 -0.0301901273 -2.8777464175 -1.6438536315999999 4.6643648078 -2.8711823997 0.0240578069 0.0215007322 5.7185456071" Properties=species:S:1:pos:R:3 material_id=wbm-4-27843 energy=-65.714 dataset=MatBench pbc="T T T" +Lattice="4.940490853 -0.0301901273 -2.8777464175 -1.6438536315999999 4.6643648078 -2.8711823997 0.0240578069 0.0215007322 5.7185456071" Properties=species:S:1:pos:R:3 material_id=wbm-4-27843 energy=-65.714 dataset=MatBench index=192 pbc="T T T" Ba 0.01546854 3.50090029 -0.01247464 Ba 3.30590625 1.15371092 -0.01803504 Zn 3.29586045 4.63389432 -5.74934637 @@ -57521,34 +16293,8 @@ O 2.44129314 3.42156537 -4.24301428 O 0.08041257 3.44159189 -2.87794434 O 0.87932250 1.23507226 4.21380456 O 3.24019623 1.21440323 2.84669879 -10 -Lattice="4.0706496851 2.17731e-05 0.00018350890000000001 2.17529e-05 4.0731275689 0.0017574211000000001 0.00044224950000000004 0.0042280676000000005 10.3579857148" Properties=species:S:1:pos:R:3 material_id=wbm-4-13005 energy=-63.355 dataset=MatBench pbc="T T T" -Lu 3.05178835 3.06903621 7.88557840 -Lu 1.01532227 1.02811473 2.47714338 -Ga 3.05079088 3.06622461 1.35728932 -Ga 3.05762564 1.00698133 5.17756406 -Ga 1.01640738 1.03458153 9.00162862 -Ga 1.01922203 3.03853198 5.18035443 -Ir 1.02302739 0.99892804 6.61992253 -Ir 1.01591098 3.06628873 0.00034207 -Ir 3.05126187 1.03027045 0.00134209 -Ir 3.05376936 3.04370134 3.74048256 -12 -Lattice="4.0793099042 0.0006239418 -0.0003011482 -2.0386548171 6.8199533265 -0.0008704453000000001 -0.000769776 -0.0015819767000000002 10.4410348133" Properties=species:S:1:pos:R:3 material_id=wbm-2-45043 energy=-56.767 dataset=MatBench pbc="T T T" -Sr 2.03514226 3.49175190 2.63276759 -Sr -0.00074011 3.32139196 7.84131481 -Tm 0.00412580 0.00840988 -0.00558843 -Tm 0.00295876 -0.00383073 5.21582053 -Ag -0.00203684 6.44726768 2.60846386 -Ag 2.03591211 0.36590077 7.83249715 -Se 2.04004319 1.94803872 5.78429604 -Se 0.00019918 4.86457537 4.65251693 -Se 0.00339219 4.87492797 0.55963804 -Se 2.03875054 5.57638138 7.82376445 -Se -0.00132860 1.23595774 2.60538972 -Se 2.04262320 1.96341285 9.86895284 8 -Lattice="3.4361639813 -2.46058e-05 -0.0003664054 -1.7181033287 2.974709967 -0.0012665354 -0.0015800464 -0.0072554122 15.7041006597" Properties=species:S:1:pos:R:3 material_id=wbm-5-13932 energy=-32.881 dataset=MatBench pbc="T T T" +Lattice="3.4361639813 -2.46058e-05 -0.0003664054 -1.7181033287 2.974709967 -0.0012665354 -0.0015800464 -0.0072554122 15.7041006597" Properties=species:S:1:pos:R:3 material_id=wbm-5-13932 energy=-32.881 dataset=MatBench index=193 pbc="T T T" In 0.00114624 1.98570327 9.16678125 In 1.71775193 0.99164446 6.53950292 In 1.71952839 0.99301027 1.31362733 @@ -57557,22 +16303,8 @@ Pb -0.00072307 1.97967184 3.92745873 Pb 1.71063474 0.98240465 11.77822936 N 0.00087301 -0.00391369 -0.00680571 N 0.00036638 -0.00576013 7.85133037 -12 -Lattice="5.4597643084000005 -0.0006539075000000001 -0.0005615922 -2.7304484768 4.7292057708 -0.0008538684000000001 -0.0009022735 -0.0021117822 8.2137542438" Properties=species:S:1:pos:R:3 material_id=wbm-2-1453 energy=-58.365 dataset=MatBench pbc="T T T" -Tm 2.72893936 1.57727372 7.70901125 -Tm 0.00023275 3.15557190 3.60322675 -Tm 2.73052028 1.57835130 4.61278859 -Tm 0.00033094 3.15549595 0.50596497 -Al -1.40056694 3.95567398 6.15824811 -Al 2.72805439 3.19014135 2.05156594 -Al 1.33223158 0.76642639 2.05284979 -Al 1.39833305 3.95609002 6.16061998 -Al -0.00219627 1.53638090 6.15964272 -Al 4.12658066 0.76507310 2.05144388 -Ni -0.00051822 -0.00269566 4.10459287 -Ni -0.00032492 -0.00263841 -0.00138377 8 -Lattice="3.6197393874 -0.0002262203 0.0002727342 -0.00022619100000000002 3.6196060032 0.000469289 0.0002726928 0.0004692898 3.6196342973" Properties=species:S:1:pos:R:3 material_id=wbm-3-32464 energy=-44.291 dataset=MatBench pbc="T T T" +Lattice="3.6197393874 -0.0002262203 0.0002727342 -0.00022619100000000002 3.6196060032 0.000469289 0.0002726928 0.0004692898 3.6196342973" Properties=species:S:1:pos:R:3 material_id=wbm-3-32464 energy=-44.291 dataset=MatBench index=194 pbc="T T T" Mn 0.00116834 -0.00048934 -0.00048394 Co 0.00163091 1.80899402 1.80861711 Co 1.81065264 -0.00078583 1.80859432 @@ -57581,36 +16313,14 @@ H 1.81174268 0.00000927 0.00115367 H -0.00243182 1.81171821 0.00159509 H -0.00229649 -0.00013172 1.80984400 H 1.80859388 1.81163357 1.81265109 -5 -Lattice="3.5489771476 -0.00041502280000000003 -1.2535760913 -0.4443300368 3.5232822535 -1.2560703405 -0.2019704917 -0.23293024880000002 5.0758904639" Properties=species:S:1:pos:R:3 material_id=wbm-2-5307 energy=-32.705 dataset=MatBench pbc="T T T" -Yb 0.00198046 -0.00222045 -0.00001121 -B 1.85520047 2.10543433 -0.39587689 -B 1.04631361 1.18597885 2.96176029 -Rh 0.45244748 2.52598927 1.28281425 -Rh 2.44941120 0.76469196 1.28380164 -4 -Lattice="4.3970110476 -0.0007531704 -2.537972456 1.4647150887 4.1510421406 -2.5384812866 0.0007221855 -0.0001139257 5.0772502248" Properties=species:S:1:pos:R:3 material_id=wbm-1-22343 energy=-9.621 dataset=MatBench pbc="T T T" -Sm 4.39620233 3.11069169 -2.53945059 -In 1.46630137 1.03783310 2.53872693 -Hg 4.39703565 0.00171756 -2.53692599 -Hg 2.93114124 2.07429610 0.00087191 -7 -Lattice="4.0758118675 0.0062773133 1.1660685369000001 1.6274558155 4.6010194923 1.9928658554 0.2247951067 0.0732582834 6.9227677641" Properties=species:S:1:pos:R:3 material_id=wbm-5-8467 energy=-40.932 dataset=MatBench pbc="T T T" -Ce 1.42627486 2.25226719 2.70228422 -Ce 4.49683942 2.43005810 7.37307742 -Ga 2.03907781 -0.01045746 0.58663850 -Ga 2.94023993 3.79569931 5.11984859 -Ga 2.98998200 0.88494566 4.96176827 -Rh 2.24620364 4.43401115 7.54364565 -Rh 3.68347664 0.25828004 2.54087817 4 -Lattice="4.724340129 -5.41647e-05 2.7274279234 1.574974547 4.4548648737 2.72700258 0.0012893749000000001 0.0003906284 5.4526226975" Properties=species:S:1:pos:R:3 material_id=wbm-4-7744 energy=-12.729 dataset=MatBench pbc="T T T" +Lattice="4.724340129 -5.41647e-05 2.7274279234 1.574974547 4.4548648737 2.72700258 0.0012893749000000001 0.0003906284 5.4526226975" Properties=species:S:1:pos:R:3 material_id=wbm-4-7744 energy=-12.729 dataset=MatBench index=195 pbc="T T T" Ba 3.15267755 2.22722120 5.45251214 Ba 0.00226145 -0.00075467 -0.00056957 Ga 1.57841979 1.11316493 2.72642128 Co 4.71754730 3.34317054 8.18221595 10 -Lattice="6.8995552676 0.0006027321000000001 3.9834049353000003 2.3000051196 6.5100986086 3.9841235491 -0.0005100727 0.0005195424 7.9676933248" Properties=species:S:1:pos:R:3 material_id=wbm-2-30435 energy=-33.844 dataset=MatBench pbc="T T T" +Lattice="6.8995552676 0.0006027321000000001 3.9834049353000003 2.3000051196 6.5100986086 3.9841235491 -0.0005100727 0.0005195424 7.9676933248" Properties=species:S:1:pos:R:3 material_id=wbm-2-30435 energy=-33.844 dataset=MatBench index=196 pbc="T T T" Cs 6.90085335 4.87027470 11.94661554 Cs 2.30096434 1.61427256 3.98074865 Ba 0.00230585 0.00356911 -0.00138649 @@ -57622,62 +16332,21 @@ Cl 5.69051936 1.71272048 6.07904305 Cl 2.41830234 1.71645399 7.96669770 Cl 6.78013561 4.80534571 7.96896343 6 -Lattice="4.2944257985 0.0010690255 2.1500464228 1.6054896523000002 3.9829233726 2.1498467092 0.012110635100000001 0.0079149591 5.3565901806" Properties=species:S:1:pos:R:3 material_id=wbm-2-39750 energy=-30.465 dataset=MatBench pbc="T T T" +Lattice="4.2944257985 0.0010690255 2.1500464228 1.6054896523000002 3.9829233726 2.1498467092 0.012110635100000001 0.0079149591 5.3565901806" Properties=species:S:1:pos:R:3 material_id=wbm-2-39750 energy=-30.465 dataset=MatBench index=197 pbc="T T T" In 1.61842549 3.99023376 7.50540392 Pd 3.93626280 2.65647249 2.86243395 Pd 3.84432456 0.68065178 4.82798294 Pd 1.53617772 1.99662313 4.11730123 Pd 3.48613478 3.31298359 5.53942224 Pd 1.97668731 1.33387643 6.79494213 -8 -Lattice="3.3751755504 8.127750000000001e-05 -4.9945e-06 -1.6875173921000002 2.9227922689 -0.0005160034 -1.3693900000000001e-05 -0.0016740898 9.5603027292" Properties=species:S:1:pos:R:3 material_id=wbm-3-10985 energy=-66.23 dataset=MatBench pbc="T T T" -Lu 0.00055006 -0.00213430 4.77793130 -Lu -0.00046433 -0.00191672 -0.00052379 -Ti 1.68608325 0.97456996 7.17158947 -Ti -0.00192214 1.94826208 2.39040044 -C 1.68885392 0.97240752 1.48893586 -C 0.00017939 1.94787547 6.27012800 -C 1.68833656 0.97561274 3.29104849 -C 0.00130984 1.94808460 8.06998678 -4 -Lattice="4.3196403638 0.0011746414 2.4943742916 1.4420870201 4.0707497396 2.4934751813 4.45581e-05 -0.0008817063 4.986255736" Properties=species:S:1:pos:R:3 material_id=wbm-4-39058 energy=-11.444 dataset=MatBench pbc="T T T" -Er 1.43700964 1.01606143 2.49287620 -Zn 2.88315064 2.03590042 4.98623764 -Zn 0.00113703 0.00114358 -0.00043269 -Bi 4.32135915 3.05346672 7.48248414 -6 -Lattice="4.1552346616 -0.0004140222 -1.0093668016 -0.2451790138 4.1483814156 -1.008346239 -0.2010666973 -0.21122633300000002 8.2360672649" Properties=species:S:1:pos:R:3 material_id=wbm-3-6952 energy=-36.743 dataset=MatBench pbc="T T T" -Y 1.13732910 1.20692879 4.68809714 -Y 2.57093291 2.73189439 1.52939509 -Lu 2.07676469 -0.00239827 -0.50500828 -Lu -0.12437206 2.07265544 -0.50619440 -As 0.47083185 0.50063986 1.93358848 -As 3.24151925 3.43774559 4.28797390 -9 -Lattice="3.9705953641000002 -0.0002334037 0.0010086556 -0.0013403232 6.0206142858 -3.4795138794 0.0018538367 -0.0041815355 6.9517844927" Properties=species:S:1:pos:R:3 material_id=wbm-1-18685 energy=-61.087 dataset=MatBench pbc="T T T" -Ce -0.00109992 3.53582707 -2.04370874 -Ce -0.00049772 2.48227468 1.43529265 -Ce 0.00168103 -0.00408707 4.08222299 -Ga 1.98772967 -0.00219041 1.68759576 -Ga 1.98760450 1.46181965 -0.84506435 -Ga 1.98685302 4.55861914 2.63157647 -Ir 0.00059095 -0.00108838 -0.00178730 -Ir 1.98182910 4.01162754 -0.00245078 -Ir 1.98333834 2.00591256 3.47565678 4 -Lattice="3.6380614088 0.0004724826 -0.0001649571 0.0004772941 3.7492012101 -0.0004409928 -0.000163761 -0.00044101240000000004 3.7498280497" Properties=species:S:1:pos:R:3 material_id=wbm-4-38390 energy=-37.648 dataset=MatBench pbc="T T T" +Lattice="3.6380614088 0.0004724826 -0.0001649571 0.0004772941 3.7492012101 -0.0004409928 -0.000163761 -0.00044101240000000004 3.7498280497" Properties=species:S:1:pos:R:3 material_id=wbm-4-38390 energy=-37.648 dataset=MatBench index=198 pbc="T T T" Mn 0.00034837 1.87518998 1.87374649 V 0.00077940 -0.00162204 -0.00134832 Ir 1.81832061 0.00058823 1.87624583 Ir 1.81892656 1.87507652 0.00057811 -4 -Lattice="3.7767123687 0.00015163670000000002 2.0196419431 0.6292418372 4.2160906704 3.3652659505 -0.4485160508 0.6050720182 5.3804177937" Properties=species:S:1:pos:R:3 material_id=wbm-5-290 energy=-17.416 dataset=MatBench pbc="T T T" -Dy 2.96947464 3.61460484 8.07158858 -Al 0.18237624 4.82149836 8.74481556 -Al 1.97877804 2.41024558 5.38199267 -Sn 0.98625031 1.20678537 2.69527344 10 -Lattice="4.9590145429 -0.0002503019 2.8615704403 1.6525230231 4.6752448701 2.8619962880000003 -0.0003489079 0.0002747833 5.7237452455" Properties=species:S:1:pos:R:3 material_id=wbm-2-35414 energy=-59.46 dataset=MatBench pbc="T T T" +Lattice="4.9590145429 -0.0002503019 2.8615704403 1.6525230231 4.6752448701 2.8619962880000003 -0.0003489079 0.0002747833 5.7237452455" Properties=species:S:1:pos:R:3 material_id=wbm-2-35414 energy=-59.46 dataset=MatBench index=199 pbc="T T T" Ca 3.30616355 2.33663217 5.72314781 Ca 1.64849136 1.15013170 2.85534755 Ca 4.96630021 3.48934924 8.58044682 @@ -57689,7 +16358,7 @@ O 5.05142569 3.57959102 5.72865378 O 4.18437791 1.10655471 4.20966183 O 1.55276883 1.10909367 5.72269582 9 -Lattice="6.7448733252 -0.014026471300000001 -2.5720112105 -3.5401639065 5.9400718174 -2.0733426789 -0.0090584293 0.0131178825 7.2156540174" Properties=species:S:1:pos:R:3 material_id=wbm-1-11503 energy=-26.319 dataset=MatBench pbc="T T T" +Lattice="6.7448733252 -0.014026471300000001 -2.5720112105 -3.5401639065 5.9400718174 -2.0733426789 -0.0090584293 0.0131178825 7.2156540174" Properties=species:S:1:pos:R:3 material_id=wbm-1-11503 energy=-26.319 dataset=MatBench index=200 pbc="T T T" Cs 0.71193337 4.45145081 -1.03551281 Cs 2.47954023 1.48527208 3.60662025 Co 0.00159892 0.00134541 -0.00018100 @@ -57700,7 +16369,7 @@ Br -2.81268933 4.71744836 -0.15783694 Br -0.73617362 1.23626986 5.29831396 Br 2.05008879 1.22197478 -0.00006741 10 -Lattice="4.4018040156 0.0014494693 -1.2707432760000001 -0.4889479628 7.5674940766 -1.6959262099 -0.030554160700000003 -0.0135648975 8.1657209808" Properties=species:S:1:pos:R:3 material_id=wbm-3-10654 energy=-54.646 dataset=MatBench pbc="T T T" +Lattice="4.4018040156 0.0014494693 -1.2707432760000001 -0.4889479628 7.5674940766 -1.6959262099 -0.030554160700000003 -0.0135648975 8.1657209808" Properties=species:S:1:pos:R:3 material_id=wbm-3-10654 energy=-54.646 dataset=MatBench index=201 pbc="T T T" Ba 1.90076652 6.50239004 3.76071855 Ba 0.62758714 2.71788261 5.04520116 Ba 1.97228224 1.04625442 1.45039091 @@ -57712,20 +16381,13 @@ C 0.31394143 0.23199297 3.59988860 Br 3.55571068 1.89193947 -1.49197834 Br 0.32505785 5.66105319 6.67882433 4 -Lattice="4.6634760191 -0.00043520390000000004 2.6928087887 1.5546662014 4.3972008502 2.6917963917 0.0005513498 -0.0008500636000000001 5.3846626027" Properties=species:S:1:pos:R:3 material_id=wbm-1-61086 energy=-12.808 dataset=MatBench pbc="T T T" +Lattice="4.6634760191 -0.00043520390000000004 2.6928087887 1.5546662014 4.3972008502 2.6917963917 0.0005513498 -0.0008500636000000001 5.3846626027" Properties=species:S:1:pos:R:3 material_id=wbm-1-61086 energy=-12.808 dataset=MatBench index=202 pbc="T T T" Ba 3.10988978 2.19623956 5.38399490 Ba 0.00103377 -0.00158479 -0.00014412 Zn 4.66475233 3.29743157 8.07684384 Rh 1.55235204 1.10179143 2.69320704 -5 -Lattice="3.8266687497 0.3466135873 -1.7085251855 -1.0725944759 3.6873168918 -1.7101665269000002 0.211105865 0.3080698859 5.7174085626" Properties=species:S:1:pos:R:3 material_id=wbm-3-26272 energy=-29.559 dataset=MatBench pbc="T T T" -Nd 1.62481778 2.37661605 -1.08215188 -Fe 0.77634500 1.13506366 1.95379058 -Ge 2.96969792 1.72201016 1.80964533 -Ge 0.51992127 3.39083392 1.81162394 -Ge 3.01110805 4.41077310 2.41927256 12 -Lattice="4.1192019273 0.0008061266 -0.0001466127 0.0012764506000000001 6.4571433215 -0.0007145035000000001 -0.0002871083 -0.0007870028 7.9434905103" Properties=species:S:1:pos:R:3 material_id=wbm-1-58570 energy=-75.087 dataset=MatBench pbc="T T T" +Lattice="4.1192019273 0.0008061266 -0.0001466127 0.0012764506000000001 6.4571433215 -0.0007145035000000001 -0.0002871083 -0.0007870028 7.9434905103" Properties=species:S:1:pos:R:3 material_id=wbm-1-58570 energy=-75.087 dataset=MatBench index=203 pbc="T T T" Ti 3.09008269 2.98073892 2.39210985 Ti 1.03024484 3.47858800 5.54971278 Ti 3.09047579 6.20684374 1.57799453 @@ -57738,49 +16400,14 @@ Pd 3.08895717 2.29011587 7.43872561 Pd 1.03157274 4.16298620 0.50453867 Pd 3.09015229 5.52092091 4.47694512 Pd 1.03014103 0.93843381 3.46757446 -8 -Lattice="4.1892977277 -3.60218e-05 -0.0001567232 -3.60246e-05 4.1884622607 0.00017692520000000002 -0.0001567227 0.00017692400000000002 4.1892666484" Properties=species:S:1:pos:R:3 material_id=wbm-2-21458 energy=-43.109 dataset=MatBench pbc="T T T" -Ce 0.00019514 0.00001811 -0.00068455 -H 2.09199003 0.00295526 0.00231831 -H -0.00003830 2.09285184 0.00224825 -H 0.00080319 0.00244277 2.09513688 -H 2.09700214 2.09986070 2.09945994 -Rh -0.00169983 2.09198521 2.09059412 -Rh 2.09494770 -0.00544336 2.09079173 -Rh 2.09500989 2.09253577 -0.00129098 -11 -Lattice="3.9427123096 0.001941372 0.6421496313 -0.11305846950000001 4.0470273022 0.6771353205 0.0060559360000000005 0.015338595600000001 12.3677097619" Properties=species:S:1:pos:R:3 material_id=wbm-3-70171 energy=-72.274 dataset=MatBench pbc="T T T" -Tb 3.33330172 1.44842163 4.35146496 -Tb 0.49547413 2.61910944 9.33583465 -Tb -0.00039378 0.00010026 -0.00048301 -Si 1.12325371 3.27444339 5.50607016 -Si 1.72929982 1.82786463 1.80293270 -Si 2.10594530 2.23463349 11.88352839 -Si 2.71313017 0.79038859 8.18191202 -Pt 0.96372219 1.02175036 6.50085432 -Pt 2.34413465 0.39901536 10.45267432 -Pt 1.49698283 3.66403138 3.23302173 -Pt 2.87369813 3.04177784 7.18716331 4 -Lattice="4.0330917259 0.0001752434 2.3249140021 1.3439549705 3.8025729542 2.3258432591 -0.0018340951 -0.0002149719 4.6528052648" Properties=species:S:1:pos:R:3 material_id=wbm-4-2732 energy=-23.443 dataset=MatBench pbc="T T T" +Lattice="4.0330917259 0.0001752434 2.3249140021 1.3439549705 3.8025729542 2.3258432591 -0.0018340951 -0.0002149719 4.6528052648" Properties=species:S:1:pos:R:3 material_id=wbm-4-2732 energy=-23.443 dataset=MatBench index=204 pbc="T T T" Sc 2.68788215 1.90021460 4.65201021 Sc 5.37728584 3.80237184 4.65108425 Al 1.34473530 0.95117294 2.32569418 Si 4.02995559 2.85279244 6.97731941 -10 -Lattice="4.8000331289 0.0027695155 -0.0032911062000000003 0.0027696847 4.8006814178 0.0021313626 -0.007208050200000001 0.0046569191 10.1279603273" Properties=species:S:1:pos:R:3 material_id=wbm-3-19526 energy=-44.683 dataset=MatBench pbc="T T T" -La 3.58374449 3.61424123 7.27278893 -La 1.17426534 1.21250988 2.85694141 -Cu 1.20561925 1.19725406 8.90413876 -Cu 3.61932134 3.59316114 1.22323504 -Cu 3.59117130 1.20494475 5.06122156 -Cu 1.19699585 3.60874627 5.06453007 -Bi 1.19412828 1.20692516 6.34732915 -Bi 3.59485990 3.60661073 3.77791141 -Bi 3.61170767 1.19627958 -0.00198866 -Bi 1.21336843 3.59520954 -0.00006509 6 -Lattice="3.0746404422 -0.0007663167 0.0007142434000000001 -0.0013252182 5.873430936 -0.0001034027 0.0013576169 -0.0001155424 6.5532716999" Properties=species:S:1:pos:R:3 material_id=wbm-1-29896 energy=-34.765 dataset=MatBench pbc="T T T" +Lattice="3.0746404422 -0.0007663167 0.0007142434000000001 -0.0013252182 5.873430936 -0.0001034027 0.0013576169 -0.0001155424 6.5532716999" Properties=species:S:1:pos:R:3 material_id=wbm-1-29896 energy=-34.765 dataset=MatBench index=205 pbc="T T T" Mn -0.00074345 0.00064602 0.00062066 Mn 1.53545942 2.93601253 3.27591087 Sb -0.00163686 1.11909627 2.30960809 @@ -57788,59 +16415,35 @@ Sb 0.00021912 4.75223364 4.24311347 Sb 1.53730198 4.05734596 0.96849005 Sb 1.54144147 1.81680455 5.58624904 5 -Lattice="4.1263306671 0.0005299629 0.0006982491 0.0005299622 4.1269956779 0.0004355087 0.0006982483 0.0004355074 4.1279052952" Properties=species:S:1:pos:R:3 material_id=wbm-1-14984 energy=-28.571 dataset=MatBench pbc="T T T" +Lattice="4.1263306671 0.0005299629 0.0006982491 0.0005299622 4.1269956779 0.0004355087 0.0006982483 0.0004355074 4.1279052952" Properties=species:S:1:pos:R:3 material_id=wbm-1-14984 energy=-28.571 dataset=MatBench index=206 pbc="T T T" K -0.00297429 -0.00036046 -0.00215998 Ti 2.06404798 2.06426382 2.06567955 F 0.00267024 2.06386555 2.06460047 F 2.06327094 0.00146275 2.06252022 F 2.06432345 2.06271005 0.00291834 3 -Lattice="3.2198020720000002 -0.0001515773 0.9624971351 1.4673491177 2.865457393 0.9606230753 0.0914858189 0.052093868800000005 5.5931718959" Properties=species:S:1:pos:R:3 material_id=wbm-4-22618 energy=-12.761 dataset=MatBench pbc="T T T" +Lattice="3.2198020720000002 -0.0001515773 0.9624971351 1.4673491177 2.865457393 0.9606230753 0.0914858189 0.052093868800000005 5.5931718959" Properties=species:S:1:pos:R:3 material_id=wbm-4-22618 energy=-12.761 dataset=MatBench index=207 pbc="T T T" In 3.59396356 2.19557849 5.60696721 In 1.18295540 0.72429913 1.91339532 N 0.00171805 -0.00247794 -0.00407041 -10 -Lattice="4.7547505545 0.0015103288 2.7681319936 1.5933518197 4.4795844302 2.7650901801 0.0018596336 0.000353555 5.5001535631" Properties=species:S:1:pos:R:3 material_id=wbm-3-44364 energy=-90.904 dataset=MatBench pbc="T T T" -Sm 4.91472774 3.47067345 8.54720565 -Sm 1.74184325 1.23242907 3.02749427 -Re 3.25006329 2.29148793 5.64599842 -Re 0.07842556 0.04903607 0.12793243 -N 1.92422502 3.25666078 4.25430670 -N 1.81311654 0.72093700 5.34223110 -N 2.12744752 2.95946057 6.99980978 -N 4.45781542 3.70563369 5.36243477 -N 4.29244662 1.01601413 6.55021450 -N 3.97474976 1.46418028 3.79258530 3 -Lattice="3.4615140248 -0.000164567 1.9983862908 1.1542476763 3.2646333374 1.9974080288 -0.0006183951 -0.0016353226 3.9978437006" Properties=species:S:1:pos:R:3 material_id=wbm-4-12496 energy=-25.556 dataset=MatBench pbc="T T T" +Lattice="3.4615140248 -0.000164567 1.9983862908 1.1542476763 3.2646333374 1.9974080288 -0.0006183951 -0.0016353226 3.9978437006" Properties=species:S:1:pos:R:3 material_id=wbm-4-12496 energy=-25.556 dataset=MatBench index=208 pbc="T T T" Ta -0.00081443 0.00029682 -0.00097477 Fe 1.15428487 0.81537413 1.99935128 Ge 2.30788704 1.63145414 3.99685201 3 -Lattice="3.5691539431 0.0005378454 2.0608126608 1.1900535006 3.3652903423 2.061109833 0.000223445 0.0005219508 4.1212383136" Properties=species:S:1:pos:R:3 material_id=wbm-3-48671 energy=-22.237 dataset=MatBench pbc="T T T" +Lattice="3.5691539431 0.0005378454 2.0608126608 1.1900535006 3.3652903423 2.061109833 0.000223445 0.0005219508 4.1212383136" Properties=species:S:1:pos:R:3 material_id=wbm-3-48671 energy=-22.237 dataset=MatBench index=209 pbc="T T T" Hf -0.00011387 -0.00009194 0.00002872 Ni 1.19027949 0.84082212 2.06034680 As 2.37940756 1.68403242 4.12199509 4 -Lattice="3.7612471481 0.0005013808 2.1701091553 1.2543166227 3.5449284685 2.1699448663 -0.00034301730000000003 -0.0004437259 4.340812327" Properties=species:S:1:pos:R:3 material_id=wbm-4-2377 energy=-32.488 dataset=MatBench pbc="T T T" +Lattice="3.7612471481 0.0005013808 2.1701091553 1.2543166227 3.5449284685 2.1699448663 -0.00034301730000000003 -0.0004437259 4.340812327" Properties=species:S:1:pos:R:3 material_id=wbm-4-2377 energy=-32.488 dataset=MatBench index=210 pbc="T T T" Zr 2.50738463 1.77299561 4.33998558 Mn 3.76148444 2.65894898 6.51224416 Al 0.00029985 -0.00068198 -0.00099052 Ir 1.25366222 0.88621658 2.17006029 -4 -Lattice="4.7026645199 0.0002232989 2.7155423134000003 1.5682084486 4.4342609557 2.7147748707 -0.00017230970000000001 -0.0010618107 5.4313831073" Properties=species:S:1:pos:R:3 material_id=wbm-2-49038 energy=-18.344 dataset=MatBench pbc="T T T" -La 1.56212195 1.10640245 2.71451910 -Sn 4.70605814 3.32499500 8.14707732 -Te 0.00207933 0.00106059 0.00016503 -Te 3.13579155 2.21767563 5.43078900 -4 -Lattice="4.2985087685 3.9617200000000004e-05 2.4821878642 1.4334889843 4.0529489917 2.480594504 0.0005658242 -0.0010178387 4.9618128045" Properties=species:S:1:pos:R:3 material_id=wbm-2-12 energy=-15.006 dataset=MatBench pbc="T T T" -Dy 1.43534888 1.01370057 2.48027528 -Ag 2.86482837 2.02484084 4.96392023 -Ag 4.29666409 -0.00194317 2.48228823 -Pb 4.30051280 3.04139755 7.44259688 12 -Lattice="6.1794793318 0.0156705693 -0.7984738821 -0.8173081382 6.125953029 -0.7985389601 -0.044527006200000004 -0.051072881300000005 7.9393380542" Properties=species:S:1:pos:R:3 material_id=wbm-1-10840 energy=-39.236 dataset=MatBench pbc="T T T" +Lattice="6.1794793318 0.0156705693 -0.7984738821 -0.8173081382 6.125953029 -0.7985389601 -0.044527006200000004 -0.051072881300000005 7.9393380542" Properties=species:S:1:pos:R:3 material_id=wbm-1-10840 energy=-39.236 dataset=MatBench index=211 pbc="T T T" Cd 3.90879391 2.19030992 2.51295476 Cd 1.62415249 4.13816949 6.48703917 Cd 0.22879056 5.04122314 3.29048483 @@ -57854,7 +16457,7 @@ As 5.04885284 5.15398804 0.12363594 Cl 0.32649026 2.43464589 3.31264969 Cl 2.34188145 0.62188692 7.28268703 8 -Lattice="4.027867095 -2.8773700000000002e-05 0.0002940155 -2.0139584478 3.4889713724 -6.55663e-05 0.0006603725000000001 0.0002149814 8.9873840196" Properties=species:S:1:pos:R:3 material_id=wbm-3-47697 energy=-50.063 dataset=MatBench pbc="T T T" +Lattice="4.027867095 -2.8773700000000002e-05 0.0002940155 -2.0139584478 3.4889713724 -6.55663e-05 0.0006603725000000001 0.0002149814 8.9873840196" Properties=species:S:1:pos:R:3 material_id=wbm-3-47697 energy=-50.063 dataset=MatBench index=212 pbc="T T T" Y 0.00110956 2.32706781 2.24680715 Y 2.01270579 1.16264474 6.74001512 Ni -0.00018018 2.32654350 5.02779093 @@ -57863,20 +16466,8 @@ Ni 2.01448366 1.16227109 0.53491318 Ni 0.00081843 2.32507283 8.45312584 Ge 0.00036866 0.00067781 4.49570330 Ge 0.00003110 -0.00037193 0.00076292 -10 -Lattice="5.1809366835 0.00019903150000000002 -2.9803469896 -1.7153563985 4.8898540189 -2.9816053832 -6.93592e-05 -0.0016404191 5.9922709194" Properties=species:S:1:pos:R:3 material_id=wbm-1-41999 energy=-80.785 dataset=MatBench pbc="T T T" -Ba 0.01012565 3.66501221 0.01695374 -Ba 3.45709131 1.21976368 0.01876041 -Pr -0.00048454 0.00140536 0.00240372 -Ta 1.73227862 2.44487578 -2.98114573 -O 2.71883285 3.47173662 -4.38176705 -O 0.20097281 3.71666462 -3.13136129 -O 3.26753519 1.17234570 -2.83421464 -O 0.74452087 1.42209271 -1.57948432 -O 0.91741601 1.29430745 1.59302836 -O 2.54668381 3.59375378 -1.56741702 7 -Lattice="5.3014784859 1.13033e-05 -2.8232406993 -1.5037504339 5.0842655593 -2.8249771892 -0.0012514182 -0.0021290525 6.3868460864" Properties=species:S:1:pos:R:3 material_id=wbm-3-37384 energy=-25.729 dataset=MatBench pbc="T T T" +Lattice="5.3014784859 1.13033e-05 -2.8232406993 -1.5037504339 5.0842655593 -2.8249771892 -0.0012514182 -0.0021290525 6.3868460864" Properties=species:S:1:pos:R:3 material_id=wbm-3-37384 energy=-25.729 dataset=MatBench index=213 pbc="T T T" Li 1.89813945 2.53877585 3.56301609 Hg -0.00093684 -0.00147196 -0.00107627 As 0.19689559 3.81368994 0.36830863 @@ -57885,7 +16476,7 @@ S 2.12528879 3.24123390 1.22813414 S 0.65066276 0.47595954 3.98538670 S 0.64194915 4.32292507 -1.71081740 8 -Lattice="2.6568309262 -0.000107139 4.1230200000000004e-05 -1.3285082403000001 2.3012416308 0.000326021 0.00020046820000000002 0.0017982739 12.4701659293" Properties=species:S:1:pos:R:3 material_id=wbm-1-7246 energy=-73.143 dataset=MatBench pbc="T T T" +Lattice="2.6568309262 -0.000107139 4.1230200000000004e-05 -1.3285082403000001 2.3012416308 0.000326021 0.00020046820000000002 0.0017982739 12.4701659293" Properties=species:S:1:pos:R:3 material_id=wbm-1-7246 energy=-73.143 dataset=MatBench index=214 pbc="T T T" Cr 1.32796305 0.76839143 7.41743212 Cr 0.00132840 1.53355512 1.18227968 Cr -0.00021715 1.53522055 5.05401740 @@ -57895,7 +16486,7 @@ Fe 1.32667294 0.76837379 3.11658002 C -0.00008694 0.00117699 6.23496752 C 0.00080442 0.00002637 -0.00055936 6 -Lattice="4.500442337 0.0202923718 2.0039512731 1.3090070374 4.3060935797 2.0044393662 0.027146695300000002 0.0207701995 4.92657723" Properties=species:S:1:pos:R:3 material_id=wbm-5-20371 energy=-57.418 dataset=MatBench pbc="T T T" +Lattice="4.500442337 0.0202923718 2.0039512731 1.3090070374 4.3060935797 2.0044393662 0.027146695300000002 0.0207701995 4.92657723" Properties=species:S:1:pos:R:3 material_id=wbm-5-20371 energy=-57.418 dataset=MatBench index=215 pbc="T T T" Hf 3.65772199 2.72675682 5.60264344 Hf 2.17227733 1.62065179 3.32986024 Si 0.00171455 -0.00084982 0.00147412 @@ -57903,19 +16494,7 @@ Ir 0.01516434 0.01032789 2.46453321 Ir 0.65525044 2.15288202 1.00143690 Ir 2.25276545 0.01096553 1.00250390 10 -Lattice="6.4052244573 0.0003184089 3.6992348248 2.1356967221 6.0414119032 3.6986774760000003 -0.00037665830000000003 -0.0009489518 7.3991221378" Properties=species:S:1:pos:R:3 material_id=wbm-2-30446 energy=-39.935 dataset=MatBench pbc="T T T" -Rb 6.40135925 4.52369601 11.09142027 -Rb 2.12988524 1.50333994 3.69323577 -Na 4.27304046 3.01372528 7.39438758 -Dy 0.00243894 -0.00252823 -0.00374844 -Cl 3.19001301 4.55928136 5.52704181 -Cl 3.19088502 4.55062271 9.27161730 -Cl 5.35514905 1.49558411 9.27787428 -Cl 5.35800537 1.48825025 5.52283597 -Cl 2.09944658 1.49384191 7.40552897 -Cl 6.43222746 4.55770276 7.40646147 -10 -Lattice="2.9708106863 0.00020943520000000002 1.13744e-05 -1.4849449229 5.1470371221 9.71353e-05 3.03619e-05 0.0001594778 7.975004288" Properties=species:S:1:pos:R:3 material_id=wbm-3-57380 energy=-77.371 dataset=MatBench pbc="T T T" +Lattice="2.9708106863 0.00020943520000000002 1.13744e-05 -1.4849449229 5.1470371221 9.71353e-05 3.03619e-05 0.0001594778 7.975004288" Properties=species:S:1:pos:R:3 material_id=wbm-3-57380 energy=-77.371 dataset=MatBench index=216 pbc="T T T" Ti 0.00070683 0.63686741 1.99374303 Ti 1.48667118 4.51177775 5.98132964 Ti 0.00082032 3.72350878 0.49276046 @@ -57927,62 +16506,25 @@ Fe -0.00144653 2.62483780 5.98322467 O -1.48473982 5.14632350 3.98602377 O -1.48423562 5.14853215 0.00006172 4 -Lattice="4.6450631465 0.0010785378000000001 2.8175665127 1.6919649268999999 4.3471384719 2.447887588 -0.021469761400000002 0.029769007200000003 5.265244596" Properties=species:S:1:pos:R:3 material_id=wbm-5-11986 energy=-9.845 dataset=MatBench pbc="T T T" +Lattice="4.6450631465 0.0010785378000000001 2.8175665127 1.6919649268999999 4.3471384719 2.447887588 -0.021469761400000002 0.029769007200000003 5.265244596" Properties=species:S:1:pos:R:3 material_id=wbm-5-11986 energy=-9.845 dataset=MatBench index=217 pbc="T T T" Ca 4.73553987 3.28433342 7.89762372 Mg 1.58066589 1.09271858 2.63383401 Pb 4.64519975 0.00180344 2.81677570 Pb 3.15699510 2.18920212 5.26538112 4 -Lattice="3.5881475403 0.0001030456 2.0715864244 1.1962224186000001 3.3823334995 2.0714546384 0.00044182630000000003 0.00015101400000000001 4.142407584" Properties=species:S:1:pos:R:3 material_id=wbm-1-58198 energy=-31.567 dataset=MatBench pbc="T T T" +Lattice="3.5881475403 0.0001030456 2.0715864244 1.1962224186000001 3.3823334995 2.0714546384 0.00044182630000000003 0.00015101400000000001 4.142407584" Properties=species:S:1:pos:R:3 material_id=wbm-1-58198 energy=-31.567 dataset=MatBench index=218 pbc="T T T" Ti -0.00003375 -0.00010622 0.00019293 Ti 2.39237012 1.69118831 4.14291734 Co 3.58864713 2.53704529 6.21389349 Co 1.19623418 0.84575395 2.07116922 -12 -Lattice="4.0904044192 0.0004960764 -0.0044535268000000005 0.0009661774000000001 8.3320782294 0.0029384788000000003 -0.0077857142 0.0026369191 7.1612329432" Properties=species:S:1:pos:R:3 material_id=wbm-3-26306 energy=-76.495 dataset=MatBench pbc="T T T" -La 3.05831128 4.17339986 5.36811467 -La 1.01699976 4.17178523 1.78981152 -La 3.05998717 0.00883541 5.37045247 -La 1.01867840 0.00721859 1.79197557 -Fe 3.05838358 6.24541316 2.95404536 -Fe 1.02915416 2.07908308 4.20619058 -Fe 3.07824919 2.07822586 0.62334829 -Fe 1.00928808 6.24626767 6.53688967 -Ge 3.07049882 2.08450228 2.99737776 -Ge 1.01524643 6.24997709 4.15989455 -Ge 3.06434040 6.24881258 0.57704774 -Ge 1.02140589 2.08566833 6.58022075 -11 -Lattice="3.1901749047 0.0004925427 -0.5126264548 -0.114770567 4.2597752061 -0.7124504527000001 0.4801335275 -0.0144326999 13.1871536809" Properties=species:S:1:pos:R:3 material_id=wbm-2-12476 energy=-73.596 dataset=MatBench pbc="T T T" -Nd 3.03496308 1.50241573 8.71920926 -Nd 0.51975204 2.74214671 3.24310997 -Nd 3.07378525 4.26059083 -1.22695965 -Cr 1.59361316 3.85552878 9.93630520 -Cr 1.04334151 1.07285511 6.49393118 -Cr 2.51259889 3.16917167 5.46949260 -Cr 1.96100399 0.39487503 2.02760199 -Ge 1.81871958 1.90329246 11.33252067 -Ge 1.73784805 2.34512999 0.62692061 -Ge 1.19936781 3.43266706 7.47797025 -Ge 2.35784216 0.81040320 4.48530903 4 -Lattice="4.5357612 0.0 2.777352718e-16 7.294060319e-16 4.5357612 2.777352718e-16 0.0 0.0 4.5357612" Properties=species:S:1:pos:R:3 material_id=wbm-1-52095 energy=-19.442 dataset=MatBench pbc="T T T" +Lattice="4.5357612 0.0 2.777352718e-16 7.294060319e-16 4.5357612 2.777352718e-16 0.0 0.0 4.5357612" Properties=species:S:1:pos:R:3 material_id=wbm-1-52095 energy=-19.442 dataset=MatBench index=219 pbc="T T T" Sc 0.00000000 0.00000000 0.00000000 Sn 0.00000000 2.26788060 2.26788060 Sn 2.26788060 2.26788060 -0.00000000 Sn 2.26788060 0.00000000 2.26788060 -8 -Lattice="4.6224386439 -0.0007479087000000001 -0.0012188209 -0.0010573821 6.540873962 0.0013563402 -0.0012189111 0.000959373 4.6265278915" Properties=species:S:1:pos:R:3 material_id=wbm-4-23610 energy=-55.767 dataset=MatBench pbc="T T T" -Nd 3.46689892 5.72587422 0.00096841 -Nd 1.15559884 2.45629084 2.31416362 -Nd 1.15475591 0.81325537 -0.00158215 -Nd 3.46483711 4.08379824 2.31175060 -Ir 3.46773487 2.45628135 0.00365925 -Ir 1.15537560 5.72757206 2.31821066 -Ir 1.15330810 4.08484109 -0.00277043 -Ir 3.46444843 0.81450982 2.30920594 9 -Lattice="4.1309632561 0.0009596820000000001 0.0005056955 0.0009033238 5.5532550043 -3.2064917845 0.0007894779 0.0008133379 6.4143923624" Properties=species:S:1:pos:R:3 material_id=wbm-3-58721 energy=-50.055 dataset=MatBench pbc="T T T" +Lattice="4.1309632561 0.0009596820000000001 0.0005056955 0.0009033238 5.5532550043 -3.2064917845 0.0007894779 0.0008133379 6.4143923624" Properties=species:S:1:pos:R:3 material_id=wbm-3-58721 energy=-50.055 dataset=MatBench index=220 pbc="T T T" In 2.06667060 3.19470060 -1.84510767 In 2.06746488 2.36616076 1.36394554 In 2.06699521 0.00171947 3.68785387 @@ -57993,7 +16535,7 @@ Ir -0.00521360 -0.00233279 1.67666416 Ir -0.00162381 4.09635912 2.37287664 Ir -0.00293923 1.45123914 -0.84005584 9 -Lattice="3.9268263283 0.0001759863 0.0021442686 -1.9647664693 4.4304163402 -0.5440755321 0.0011800969000000001 -0.3424805036 7.4694392263000005" Properties=species:S:1:pos:R:3 material_id=wbm-3-66463 energy=-61.501 dataset=MatBench pbc="T T T" +Lattice="3.9268263283 0.0001759863 0.0021442686 -1.9647664693 4.4304163402 -0.5440755321 0.0011800969000000001 -0.3424805036 7.4694392263000005" Properties=species:S:1:pos:R:3 material_id=wbm-3-66463 energy=-61.501 dataset=MatBench index=221 pbc="T T T" Sc 1.96326236 0.98399977 2.70896320 Sc -0.00091010 0.00259928 -0.00062007 Sc -0.00176089 3.10826758 4.21879830 @@ -58004,7 +16546,7 @@ Ni 1.96317535 3.56311555 2.26625068 Ni 0.00094217 0.52648509 4.65893585 Ni 1.96280839 2.03673600 0.37250920 12 -Lattice="4.2796247389 1.95332e-05 -0.6802285733 -0.1082473308 4.2794245105 -0.6806671546 0.0046404049 0.0033458419000000003 13.8221732914" Properties=species:S:1:pos:R:3 material_id=wbm-1-21963 energy=-63.138 dataset=MatBench pbc="T T T" +Lattice="4.2796247389 1.95332e-05 -0.6802285733 -0.1082473308 4.2794245105 -0.6806671546 0.0046404049 0.0033458419000000003 13.8221732914" Properties=species:S:1:pos:R:3 material_id=wbm-1-21963 energy=-63.138 dataset=MatBench index=222 pbc="T T T" Hf 2.91391697 4.08788778 11.43517103 Hf 1.92482704 0.87623278 5.20387520 Hf 1.25987977 0.19568031 1.02617068 @@ -58018,17 +16560,7 @@ In 3.31559463 2.30200657 0.14691465 In 4.04309424 3.04807558 4.72227001 In 0.86161587 1.98075399 12.31500173 8 -Lattice="4.4397841657 0.009179342200000001 -0.0010402487 -2.2282840133 4.9333680137 0.0021656837 -0.0016346375000000002 0.0024054912 5.9209131543" Properties=species:S:1:pos:R:3 material_id=wbm-2-10995 energy=-49.661 dataset=MatBench pbc="T T T" -La 2.21650820 0.97836107 1.48058636 -La -0.00757713 3.97481467 4.44210194 -Co 2.21235567 3.92806434 2.58455600 -Co -0.00279164 1.01280942 3.33760538 -Co -0.00182981 1.01410464 5.54412004 -Co 2.21228217 3.92781997 0.37868616 -Pd -0.00726709 2.96696133 1.48065300 -Pd 2.21778168 1.97687594 4.43984547 -8 -Lattice="4.0860446041 0.0074247987000000005 4.51973e-05 -2.036591992 3.5288753975000002 -0.0002035786 9.57336e-05 -0.0003469715 9.6871888866" Properties=species:S:1:pos:R:3 material_id=wbm-3-40593 energy=-55.969 dataset=MatBench pbc="T T T" +Lattice="4.0860446041 0.0074247987000000005 4.51973e-05 -2.036591992 3.5288753975000002 -0.0002035786 9.57336e-05 -0.0003469715 9.6871888866" Properties=species:S:1:pos:R:3 material_id=wbm-3-40593 energy=-55.969 dataset=MatBench index=223 pbc="T T T" Y 0.00015997 2.35731812 2.41954030 Y 2.04166009 1.18463221 7.26370407 Mn 0.01001617 2.35579955 9.46746183 @@ -58037,36 +16569,8 @@ Mn 2.04224343 1.17755714 4.62379587 Mn 0.01181991 2.35692764 5.05625091 Ga 0.00010116 -0.00127557 0.01188361 Ga 0.00182666 -0.00086805 4.85120777 -12 -Lattice="5.9781269207 0.0209462141 2.3692707094 -0.4100520372 3.7645580336 2.145277783 -0.012955378600000001 0.0115350103 7.4142339343" Properties=species:S:1:pos:R:3 material_id=wbm-3-22186 energy=-65.966 dataset=MatBench pbc="T T T" -Nd 1.61208376 2.58362431 4.53656687 -Nd 3.94670421 1.21882056 7.38938842 -Zn 5.09062426 1.02621479 3.63165196 -Zn 0.46789550 2.76268305 8.29683846 -F 1.53329599 0.89387476 3.09260277 -F 0.26528063 0.87351388 5.55215840 -F 1.99734910 2.53334264 6.90076406 -F 3.97649487 0.15547462 2.11947817 -F 1.58077546 3.64416124 9.81599502 -F 3.55572039 1.25973914 5.02612326 -F 5.28568803 2.92514357 6.37489324 -F 4.01880016 2.90564180 8.83546790 -12 -Lattice="3.7031345917 -0.0027664720000000003 -0.0038258268000000003 -1.8545122810999999 5.8717144138 -1.49002007 -0.011629189600000001 0.1333593436 11.2198722773" Properties=species:S:1:pos:R:3 material_id=wbm-1-50324 energy=-75.89 dataset=MatBench pbc="T T T" -Lu 1.87800553 4.58690972 5.33376100 -Lu 0.01128938 1.41655219 4.40612138 -Lu 1.81934142 2.41686404 8.50303851 -Lu -0.01275637 3.58062675 1.20362361 -Lu 0.05161081 0.00027518 -0.00607010 -S 1.85037579 2.92411065 3.26930427 -S 0.00180233 3.07952861 6.47057691 -S -0.09629558 0.49522025 8.67395870 -S 1.79866987 5.50245410 1.03695611 -S 0.00246772 4.11671972 9.63646634 -S 1.86211111 0.07501840 5.62382382 -S 1.86409629 1.88255323 0.08659453 7 -Lattice="3.7701064595 -0.022796644 0.813319348 1.7761918078 3.3393107688 0.8219695085000001 -0.2693714589 -0.1366570139 10.7645614355" Properties=species:S:1:pos:R:3 material_id=wbm-4-7490 energy=-38.066 dataset=MatBench pbc="T T T" +Lattice="3.7701064595 -0.022796644 0.813319348 1.7761918078 3.3393107688 0.8219695085000001 -0.2693714589 -0.1366570139 10.7645614355" Properties=species:S:1:pos:R:3 material_id=wbm-4-7490 energy=-38.066 dataset=MatBench index=224 pbc="T T T" Rb 0.01012575 -0.00176777 -0.00467609 Co 0.77034712 0.47819861 5.76630879 Co 4.50131402 2.70229472 6.63533077 @@ -58074,32 +16578,8 @@ Co 2.41286723 1.46347468 7.31448912 Co 2.86134571 1.71725399 5.08718087 Sb 1.24769833 0.74723326 3.36485097 Sb 4.02708222 2.43288387 9.03606644 -3 -Lattice="3.2255370119 0.0011415085 -0.824076409 -0.2066429397 3.2165368934 -0.8229311798000001 -0.135920537 -0.14277767100000002 6.1929545727" Properties=species:S:1:pos:R:3 material_id=wbm-4-32190 energy=-12.476 dataset=MatBench pbc="T T T" -Yb 1.89411046 2.02079235 0.68254487 -Yb 0.98766245 1.05656094 3.86672226 -Ru 0.00120062 -0.00245255 -0.00332013 -7 -Lattice="3.9962160259 -0.0020516123 -9.70675e-05 -0.0019846149 3.8268868664999998 -1.1328230038 -0.0002080684 0.1326383289 7.4537497439" Properties=species:S:1:pos:R:3 material_id=wbm-1-53502 energy=-77.785 dataset=MatBench pbc="T T T" -Gd -0.00062681 0.00361176 0.00171380 -Re 1.99780550 3.18637117 3.72572006 -Re -0.00150078 2.68566225 2.03656801 -Re 1.99794456 0.76874276 2.59252369 -Re -0.00058538 1.27107862 4.28480340 -Si 1.99651748 2.25492900 0.58148890 -Si 1.99629946 1.70407681 5.73976824 8 -Lattice="4.2916134676 -0.0004152199 -0.0009961971000000001 -2.1461662853 3.7167547692 1.7351000000000001e-06 -0.0022205362 -0.0013213254 8.6006868887" Properties=species:S:1:pos:R:3 material_id=wbm-3-5435 energy=-57.427 dataset=MatBench pbc="T T T" -Sm 0.00000491 2.47727147 2.15029389 -Sm 2.14479684 1.23690053 6.45020862 -Al -0.00123535 0.00016433 0.00187756 -Al -0.00075210 -0.00028758 4.30246801 -Ir -0.00250256 2.47645839 7.83656665 -Ir 2.14357963 1.23862674 0.76127433 -Ir 2.14490595 1.23839673 3.53612945 -Ir -0.00022765 2.47686341 5.06060221 -8 -Lattice="4.1141802543 -0.0005062042 -3.61333e-05 -2.0575284914 3.5660730157 -0.0010973986 -0.0001027505 -0.0038881426 11.8439935981" Properties=species:S:1:pos:R:3 material_id=wbm-3-50382 energy=-44.262 dataset=MatBench pbc="T T T" +Lattice="4.1141802543 -0.0005062042 -3.61333e-05 -2.0575284914 3.5660730157 -0.0010973986 -0.0001027505 -0.0038881426 11.8439935981" Properties=species:S:1:pos:R:3 material_id=wbm-3-50382 energy=-44.262 dataset=MatBench index=225 pbc="T T T" Ba 0.00247350 -0.00001536 -0.00206814 Ba 0.00067484 -0.00141087 5.92105322 Cu -0.00103903 2.37601026 2.96107311 @@ -58109,13 +16589,13 @@ O -0.00117747 2.37796974 1.22995169 O 2.05768755 1.18346842 10.61357113 O -0.00286189 2.37501761 4.69102031 4 -Lattice="2.4105835033 0.00037935730000000003 -0.8251300775 0.0005999233 3.7900305392 0.0006004491 0.23226537120000001 0.0008395879 4.6504897016" Properties=species:S:1:pos:R:3 material_id=wbm-5-20216 energy=-26.506 dataset=MatBench pbc="T T T" +Lattice="2.4105835033 0.00037935730000000003 -0.8251300775 0.0005999233 3.7900305392 0.0006004491 0.23226537120000001 0.0008395879 4.6504897016" Properties=species:S:1:pos:R:3 material_id=wbm-5-20216 energy=-26.506 dataset=MatBench index=226 pbc="T T T" Co 1.46115759 0.94804920 0.34564117 Co 1.18110920 2.84421236 3.48045387 Si 2.21365202 0.94858469 2.56530600 Si 0.43097878 2.84165270 1.26051909 7 -Lattice="3.1449792366000002 -0.00013240460000000002 -0.8553891399 -0.4966669776 5.1241923083 -1.8248037869 -0.1500225278 0.08567020800000001 5.6662518376" Properties=species:S:1:pos:R:3 material_id=wbm-4-4913 energy=-54.848 dataset=MatBench pbc="T T T" +Lattice="3.1449792366000002 -0.00013240460000000002 -0.8553891399 -0.4966669776 5.1241923083 -1.8248037869 -0.1500225278 0.08567020800000001 5.6662518376" Properties=species:S:1:pos:R:3 material_id=wbm-4-4913 energy=-54.848 dataset=MatBench index=227 pbc="T T T" Mg 1.04033321 0.98027253 3.83007672 Mg 1.45801521 4.23241497 -0.84290250 W 0.29043721 1.65219360 1.07353540 @@ -58123,102 +16603,35 @@ W 2.20745648 3.55479146 1.91309069 C -0.00061717 0.00169115 -0.00031474 C 0.32299938 3.77121922 1.19218542 C 2.17624489 1.43660737 1.79250578 -3 -Lattice="3.3275975793 0.0009324236 -0.9915732461000001 -0.29647301060000003 3.3084450394 -0.9904245186 -0.1052568005 -0.11295572400000001 5.7191300477" Properties=species:S:1:pos:R:3 material_id=wbm-2-14812 energy=-19.791 dataset=MatBench pbc="T T T" -Dy 1.92444326 2.10082043 0.37642214 -Dy 1.00346177 1.09480838 3.35943606 -Ir -0.00203725 0.00079292 0.00127406 -10 -Lattice="3.6553419449 2.83987e-05 0.0005608713 5.7414800000000005e-05 7.4209417221 0.0003169248 0.0011346235000000001 0.0003169277 7.4220567061" Properties=species:S:1:pos:R:3 material_id=wbm-2-39612 energy=-56.351 dataset=MatBench pbc="T T T" -Lu 1.82746717 1.24503399 4.95992793 -Lu 1.82700653 6.17676959 2.46288064 -Lu 1.82797234 4.95968142 6.17647843 -Lu 1.82712904 2.46740583 1.24874073 -Sn -0.00027059 3.71183725 3.71273674 -Sn -0.00162133 0.00267201 0.00097984 -Pd 0.00300748 6.44895471 4.67024839 -Pd 0.00135285 4.67545332 0.96193322 -Pd 0.00241971 2.74229425 6.45860925 -Pd 0.00158487 0.96561836 2.74926790 6 -Lattice="3.8600860058 0.0009473828 0.000307774 -1.9304355169 4.8261601909 -0.00031162350000000003 0.0004412705 -0.0001622929 5.4205730702" Properties=species:S:1:pos:R:3 material_id=wbm-2-3391 energy=-34.497 dataset=MatBench pbc="T T T" +Lattice="3.8600860058 0.0009473828 0.000307774 -1.9304355169 4.8261601909 -0.00031162350000000003 0.0004412705 -0.0001622929 5.4205730702" Properties=species:S:1:pos:R:3 material_id=wbm-2-3391 energy=-34.497 dataset=MatBench index=228 pbc="T T T" Sc 1.92952934 1.84259475 1.35447801 Sc -0.00072437 2.98562529 4.06542937 Al 0.00062582 -0.00029059 2.70994207 Al -0.00012333 -0.00185079 -0.00099488 Si 1.93091164 1.07225496 4.06605156 Si 0.00018504 3.75547580 1.35651884 -10 -Lattice="3.8115967916 0.0032676618 -0.5110147345 0.0048630476 4.5626837367 0.0056351508000000005 -0.1544743268 0.008841826300000001 6.7482611798" Properties=species:S:1:pos:R:3 material_id=wbm-1-30829 energy=-103.566 dataset=MatBench pbc="T T T" -Gd 0.34244586 3.42749422 1.80736873 -Gd 3.31972667 1.16094850 4.43164972 -Os 1.97521580 1.13927325 0.39328866 -Os 1.68462511 3.43156390 5.84957030 -N 1.67697903 3.42587792 3.85722629 -N 1.98466480 1.14614992 2.38787006 -N 0.05856033 1.13638964 0.62611303 -N 2.56407240 3.42511493 2.97936765 -N 1.09648331 1.14687553 3.26274637 -N 3.60715427 3.43427832 5.61920722 -6 -Lattice="4.5287184518 -0.00017645130000000002 2.6148709975999997 1.5091213620000001 4.2698268528 2.6152573127 8.09091e-05 1.6035300000000002e-05 5.2296694119" Properties=species:S:1:pos:R:3 material_id=wbm-3-16798 energy=-40.239 dataset=MatBench pbc="T T T" -Ce 4.52652027 0.00080615 7.84497734 -Co 1.50837904 1.06712091 2.61501659 -Pt 1.51423268 2.66739372 5.23012948 -Pt 3.77263448 2.66641022 3.92601915 -Pt 3.02003601 0.53773500 5.22979373 -Pt 3.77232456 2.66711453 6.53314377 5 -Lattice="3.8170487687 0.0003290896 1.6995968302 1.2148407835000001 4.4393775474 2.4091860298 -0.0258950831 -0.064843835 5.1959840448" Properties=species:S:1:pos:R:3 material_id=wbm-2-3259 energy=-34.137 dataset=MatBench pbc="T T T" +Lattice="3.8170487687 0.0003290896 1.6995968302 1.2148407835000001 4.4393775474 2.4091860298 -0.0258950831 -0.064843835 5.1959840448" Properties=species:S:1:pos:R:3 material_id=wbm-2-3259 energy=-34.137 dataset=MatBench index=229 pbc="T T T" Sc 3.89305738 3.04988430 6.66532382 Sc 1.11111043 1.32499981 2.63932268 Al 0.00052353 -0.00057134 -0.00016683 Pt 2.20598858 1.11055808 5.32030283 Pt 2.80130901 3.26485478 3.98475132 4 -Lattice="4.0094986399 0.0006045399000000001 2.31473521 1.3369294419 3.7802375345 2.3149778210000003 0.0002857394 0.0004991827000000001 4.6289754977" Properties=species:S:1:pos:R:3 material_id=wbm-1-8590 energy=-23.55 dataset=MatBench pbc="T T T" +Lattice="4.0094986399 0.0006045399000000001 2.31473521 1.3369294419 3.7802375345 2.3149778210000003 0.0002857394 0.0004991827000000001 4.6289754977" Properties=species:S:1:pos:R:3 material_id=wbm-1-8590 energy=-23.55 dataset=MatBench index=230 pbc="T T T" Ca 1.33607257 0.94489830 2.31471740 Y 4.00972281 2.83589424 6.94397515 Fe 0.00032930 0.00032170 0.00060548 Fe 2.67395673 1.89089387 4.62873476 -6 -Lattice="3.8551743094 5.231e-05 -0.0001052379 0.0001336296 4.3341898208 -2.5034190367 -0.0001351005 -0.0005056534 5.0052881403" Properties=species:S:1:pos:R:3 material_id=wbm-3-48316 energy=-26.736 dataset=MatBench pbc="T T T" -Ho -0.01878655 0.00080235 -0.00130316 -Zn 0.00349912 2.88959422 -0.00089922 -Zn 0.00348678 1.44424871 2.50259987 -Ni 1.93162896 2.16812745 1.25176226 -Ni 1.93147017 2.16579200 -1.25086900 -Ni 1.93146005 -0.00015151 2.50284251 4 -Lattice="4.3889053614 -0.0006982233 2.5348530749 1.4627818622 4.1346450403 2.5346225603 0.0002689882 -8.466990000000001e-05 5.0678895214" Properties=species:S:1:pos:R:3 material_id=wbm-3-60423 energy=-15.043 dataset=MatBench pbc="T T T" +Lattice="4.3889053614 -0.0006982233 2.5348530749 1.4627818622 4.1346450403 2.5346225603 0.0002689882 -8.466990000000001e-05 5.0678895214" Properties=species:S:1:pos:R:3 material_id=wbm-3-60423 energy=-15.043 dataset=MatBench index=231 pbc="T T T" Sn 4.38833179 3.10104327 7.60317067 Te 0.00297432 0.00016132 -0.00164809 Te 2.92661966 2.06809426 5.06688860 Pd 1.46002025 1.03149022 2.53763655 -10 -Lattice="4.7665478750000005 -0.0304741483 2.4652468494 1.4875408787 4.5391936219 2.4649819052 -0.0462143626 -0.0336433035 5.3629049818" Properties=species:S:1:pos:R:3 material_id=wbm-4-27196 energy=-75.39 dataset=MatBench pbc="T T T" -La 4.65139890 3.35542449 7.70620639 -La 1.55304259 1.12542324 2.58059611 -Ni 3.10585593 2.24015862 5.14840832 -Os 0.00144249 -0.00182450 -0.00189090 -O 2.66375957 3.40642503 3.52739218 -O 3.84273595 0.69945513 4.01512106 -O 1.21350775 1.44524277 5.27577322 -O 3.54341946 1.06065269 6.76108297 -O 4.99403336 3.03044779 5.03067075 -O 2.36623878 3.77643752 6.27574165 -8 -Lattice="4.9261226805 -0.0014740383 -0.0019076163 -0.0020840233 6.9665888322 0.0013092545 -0.0019072388000000002 0.0009256535000000001 4.9237687117" Properties=species:S:1:pos:R:3 material_id=wbm-3-60195 energy=-45.554 dataset=MatBench pbc="T T T" -La 3.69226472 6.09598258 0.00253459 -La 1.22929208 2.61388906 2.46434784 -La 1.23023407 0.87179465 4.92548840 -La 3.69320708 4.35388973 2.46367518 -Pd 3.69387611 2.60935818 -0.00275385 -Pd 1.22881913 6.09385423 2.46054591 -Pd 1.22774969 4.35494281 4.92106959 -Pd 3.69280693 0.87045062 2.45777385 7 -Lattice="3.9087678275 -0.0001322056 9.980940000000001e-05 -0.0001321672 3.9076173042 0.0005217896 0.0001546625 0.0008306346 6.18877025" Properties=species:S:1:pos:R:3 material_id=wbm-1-46533 energy=-52.445 dataset=MatBench pbc="T T T" +Lattice="3.9087678275 -0.0001322056 9.980940000000001e-05 -0.0001321672 3.9076173042 0.0005217896 0.0001546625 0.0008306346 6.18877025" Properties=species:S:1:pos:R:3 material_id=wbm-1-46533 energy=-52.445 dataset=MatBench index=232 pbc="T T T" Zn 1.95245008 1.95426541 -0.00127589 P 0.00197187 0.00081269 3.09569889 Ru -0.00295582 1.95362632 1.73782718 @@ -58227,7 +16640,7 @@ Ru 1.95557148 0.00052551 1.73798769 Ru 1.95588581 0.00029833 4.45143839 Ru 0.00236831 0.00082893 -0.00013296 8 -Lattice="3.7265054906 0.00040909860000000003 8.7849e-06 0.0004091559 3.7284566646 -5.6093e-06 1.4616300000000001e-05 -2.26463e-05 8.4766938282" Properties=species:S:1:pos:R:3 material_id=wbm-5-14827 energy=-55.617 dataset=MatBench pbc="T T T" +Lattice="3.7265054906 0.00040909860000000003 8.7849e-06 0.0004091559 3.7284566646 -5.6093e-06 1.4616300000000001e-05 -2.26463e-05 8.4766938282" Properties=species:S:1:pos:R:3 material_id=wbm-5-14827 energy=-55.617 dataset=MatBench index=233 pbc="T T T" Ta 2.79249893 2.79877879 2.25769284 Ta 0.93084763 0.93054258 6.21692438 Ni 0.93384944 2.79904457 -0.00006401 @@ -58237,44 +16650,13 @@ As 2.79648692 2.79638646 6.99846344 As 2.79357706 0.93076058 4.23877322 As 0.93075570 2.79329498 4.23759441 4 -Lattice="3.722078887 0.0004112165 2.1487326371 1.2409150292 3.5088005154 2.1490195417 -0.0001308816 0.00025884300000000003 4.2976919498" Properties=species:S:1:pos:R:3 material_id=wbm-4-2451 energy=-30.583 dataset=MatBench pbc="T T T" +Lattice="3.722078887 0.0004112165 2.1487326371 1.2409150292 3.5088005154 2.1490195417 -0.0001308816 0.00025884300000000003 4.2976919498" Properties=species:S:1:pos:R:3 material_id=wbm-4-2451 energy=-30.583 dataset=MatBench index=234 pbc="T T T" Nb 2.48036711 1.75533400 4.29865195 Al 0.00052621 -0.00002876 -0.00072959 Ni 3.72117260 2.63241209 6.44653575 Ir 1.24222863 0.87648853 2.14870808 -12 -Lattice="5.5522558236 0.0014578805000000001 0.0016212714 0.0006698434000000001 5.0717513652 -2.2640706709 0.0020124798 -0.0668398062 6.6573862357" Properties=species:S:1:pos:R:3 material_id=wbm-1-44654 energy=-86.257 dataset=MatBench pbc="T T T" -Er 2.77392097 4.16379888 2.50279097 -Er -0.00114480 3.38848839 0.77092153 -Er 2.77460524 0.85046868 1.89802505 -Er -0.00246134 1.62453354 3.62758569 -S 2.03817147 3.18055079 -1.42106419 -S 4.85539224 4.38890936 -1.95983956 -S 0.71760159 0.66674488 -0.29680621 -S 3.51824651 1.89172774 -0.84413713 -O 1.38742339 2.51822910 2.18671712 -O 4.16099711 5.02317720 1.06864051 -O 4.16306141 2.48975304 2.20168406 -O 1.38753432 -0.01594328 3.31870940 -4 -Lattice="3.951448337 0.0011035994 2.2806622108 1.3182405038 3.7246027512 2.2805977326 0.0002298891 8.357590000000001e-05 4.5609262519" Properties=species:S:1:pos:R:3 material_id=wbm-2-44521 energy=-27.071 dataset=MatBench pbc="T T T" -Yb 1.31775953 0.93284820 2.28027074 -Sc 3.95179430 2.79273507 6.84185324 -Ru 3.95158873 0.00034090 2.28099635 -Ru 2.63516806 1.86386432 4.56081203 -9 -Lattice="4.0734637292 -0.0007542396000000001 -0.0001024621 -0.0009938004000000001 5.8172871425 -3.3577705513 -0.00016907560000000002 0.0005310969 6.7164609769" Properties=species:S:1:pos:R:3 material_id=wbm-3-2160 energy=-50.377 dataset=MatBench pbc="T T T" -Er -0.00073499 -0.00026406 3.96945897 -Er -0.00110549 3.43460828 -1.98222364 -Er -0.00024878 2.37693718 1.37247520 -Mn 0.00198837 0.00336377 0.00062013 -Al 2.03721667 4.43714861 2.56207459 -Al 2.03935845 1.38330861 -0.79792938 -Al 2.03792177 -0.00047606 1.59664387 -Si 2.03271961 1.93808487 3.35607950 -Si 2.03305511 3.87885790 -0.00138412 6 -Lattice="4.3657597288 2.4523100000000002e-05 0.0005940199 2.44902e-05 4.3633377579 -9.97018e-05 0.0010680829 -0.0001827763 7.5532751457" Properties=species:S:1:pos:R:3 material_id=wbm-1-33679 energy=-18.556 dataset=MatBench pbc="T T T" +Lattice="4.3657597288 2.4523100000000002e-05 0.0005940199 2.44902e-05 4.3633377579 -9.97018e-05 0.0010680829 -0.0001827763 7.5532751457" Properties=species:S:1:pos:R:3 material_id=wbm-1-33679 energy=-18.556 dataset=MatBench index=235 pbc="T T T" Na 1.09385410 1.09046724 4.77160646 Na 3.27582831 3.27148501 2.78119667 In 3.27343650 1.09066871 0.00195484 @@ -58282,7 +16664,7 @@ In 1.09041747 3.27175572 -0.00106193 Si 1.09173099 1.09263637 1.68636557 Si 3.27422148 3.27270822 5.86797167 12 -Lattice="5.3557191034 6.97996e-05 0.0005430526 7.0284e-05 5.5729410558 5.56262e-05 0.0007640902 7.569570000000001e-05 7.4881301733" Properties=species:S:1:pos:R:3 material_id=wbm-1-1777 energy=-50.883 dataset=MatBench pbc="T T T" +Lattice="5.3557191034 6.97996e-05 0.0005430526 7.0284e-05 5.5729410558 5.56262e-05 0.0007640902 7.569570000000001e-05 7.4881301733" Properties=species:S:1:pos:R:3 material_id=wbm-1-1777 energy=-50.883 dataset=MatBench index=236 pbc="T T T" Ca 1.34011237 2.03652883 4.48800422 Ca 4.01793579 3.53608129 2.99917325 Ca 4.01864027 2.03681080 6.74474583 @@ -58295,15 +16677,8 @@ Ni 1.33850230 0.62385241 7.32123021 Ni 1.33939673 4.94923861 3.57726993 Ni 4.01743938 0.62433429 3.91226425 Ni 4.01721091 4.94871942 0.16748963 -5 -Lattice="3.2390001548 -5.99096e-05 -0.0001061382 -3.75676e-05 4.3875291201 -1.3593844071 -0.0002118883 -0.2646244977 6.9218272012" Properties=species:S:1:pos:R:3 material_id=wbm-3-5740 energy=-17.427 dataset=MatBench pbc="T T T" -Tb 1.61659632 2.59309939 0.59626924 -Tb 1.61697347 1.53539479 4.96038363 -Al -0.00081893 -0.00204715 -0.00031845 -Zn 0.00105505 0.78138294 2.53174979 -Zn 0.00469533 3.33791934 3.03669523 8 -Lattice="3.8355787747 -0.0008006090000000001 -0.7968149404 -0.1673468497 3.8606779258 -0.8033877917000001 0.09126229970000001 0.0787811679 10.0541997136" Properties=species:S:1:pos:R:3 material_id=wbm-4-3210 energy=-53.567 dataset=MatBench pbc="T T T" +Lattice="3.8355787747 -0.0008006090000000001 -0.7968149404 -0.1673468497 3.8606779258 -0.8033877917000001 0.09126229970000001 0.0787811679 10.0541997136" Properties=species:S:1:pos:R:3 material_id=wbm-4-3210 energy=-53.567 dataset=MatBench index=237 pbc="T T T" Y 0.45851972 0.43786254 2.20014779 Y 3.30410088 3.42624650 6.27195051 As 1.26424549 1.30246052 6.09604729 @@ -58313,24 +16688,13 @@ As 1.91779314 0.19262725 -0.44207129 Rh 0.87683092 2.91794822 4.23585549 Rh 2.87601113 0.98469641 4.22836511 4 -Lattice="4.0608980393 -0.0003709129 2.3440974222 1.3534868531 3.8280093531 2.3437443030000003 9.22923e-05 -0.0003672219 4.6880349856" Properties=species:S:1:pos:R:3 material_id=wbm-1-28533 energy=-23.365 dataset=MatBench pbc="T T T" +Lattice="4.0608980393 -0.0003709129 2.3440974222 1.3534868531 3.8280093531 2.3437443030000003 9.22923e-05 -0.0003672219 4.6880349856" Properties=species:S:1:pos:R:3 material_id=wbm-1-28533 energy=-23.365 dataset=MatBench index=238 pbc="T T T" Mg 1.35454745 0.95524000 2.34469310 Sc 0.00098460 0.00044068 -0.00169098 Sc 2.70818144 1.91395315 4.68757389 Cr 4.05800229 2.87127299 7.03323905 -9 -Lattice="3.1322632509 0.0009789212 0.0007770712 0.0006799567 6.6699720111000005 -3.8569577856 0.0018506109 -0.0065733577 7.7025379264" Properties=species:S:1:pos:R:3 material_id=wbm-3-42867 energy=-55.346 dataset=MatBench pbc="T T T" -Dy 0.00065873 -0.00610454 4.69097174 -Dy 0.00003011 4.06137355 -2.34941737 -Dy 0.00066586 2.60393509 1.50533726 -Mn 1.56664332 2.21840070 3.85077469 -Mn -0.00198824 0.00327204 0.00005504 -Mn 1.56809761 4.44461237 -0.00344120 -Sn 1.56805734 1.85060951 -1.07083139 -Sn 1.56638183 -0.00207909 2.13554062 -Sn 1.56970327 4.81862363 2.77969363 6 -Lattice="4.1954678474 -0.0001177356 -0.0010707461 0.0006573701 5.1858959414 -2.9928239985 -0.0016211586000000001 0.0002798053 5.9861326628" Properties=species:S:1:pos:R:3 material_id=wbm-5-16971 energy=-29.289 dataset=MatBench pbc="T T T" +Lattice="4.1954678474 -0.0001177356 -0.0010707461 0.0006573701 5.1858959414 -2.9928239985 -0.0016211586000000001 0.0002798053 5.9861326628" Properties=species:S:1:pos:R:3 material_id=wbm-5-16971 energy=-29.289 dataset=MatBench index=239 pbc="T T T" Ba -0.01231094 0.00186025 -0.00316324 Sn 0.00209992 1.73018633 2.99022624 Sn 0.00306200 3.45928837 -0.00310963 @@ -58338,7 +16702,7 @@ Pd 2.09859834 2.59452861 1.49605190 Pd 2.09963948 0.00068352 2.99736041 Pd 2.10018540 2.58562780 -1.49235445 7 -Lattice="4.5169767002 -0.002639193 2.6535384982 2.2618116702 4.8017822163 1.3219788873 -0.17302959680000002 0.0035935501 5.4682381832" Properties=species:S:1:pos:R:3 material_id=wbm-3-13160 energy=-36.776 dataset=MatBench pbc="T T T" +Lattice="4.5169767002 -0.002639193 2.6535384982 2.2618116702 4.8017822163 1.3219788873 -0.17302959680000002 0.0035935501 5.4682381832" Properties=species:S:1:pos:R:3 material_id=wbm-3-13160 energy=-36.776 dataset=MatBench index=240 pbc="T T T" Ca -0.00015510 -0.00176704 0.00247347 Nb 4.43283933 2.40035738 5.38314526 Nb 2.17361925 2.40153231 4.05767774 @@ -58347,7 +16711,7 @@ Ga 4.34600047 2.88903571 8.11785858 Ga 5.31534195 4.80369313 6.46899084 Ga 1.28959901 0.00179927 2.97711191 12 -Lattice="5.347528398 0.0012078397 0.0003934165 0.0014945701 6.4838118218 0.0006560872 0.0004891763 0.0006560661 6.4822212619" Properties=species:S:1:pos:R:3 material_id=wbm-3-17203 energy=-97.312 dataset=MatBench pbc="T T T" +Lattice="5.347528398 0.0012078397 0.0003934165 0.0014945701 6.4838118218 0.0006560872 0.0004891763 0.0006560661 6.4822212619" Properties=species:S:1:pos:R:3 material_id=wbm-3-17203 energy=-97.312 dataset=MatBench index=241 pbc="T T T" Zr 2.67450849 0.97975895 2.12173844 Zr 2.67637928 5.50500041 4.35853669 Zr 2.67446173 4.36210658 0.98203643 @@ -58361,43 +16725,15 @@ Co 1.33786402 0.00322105 0.00038847 Ge 4.01107443 3.24287027 3.24238451 Ge 1.33743360 3.24262621 3.24272334 6 -Lattice="4.1059161493 -0.0005180625 -1.7163690313000002 -0.0010429628 4.501221335 -0.0011885427000000001 0.07251345220000001 -0.0013445434 5.9462077809" Properties=species:S:1:pos:R:3 material_id=wbm-3-63055 energy=-46.021 dataset=MatBench pbc="T T T" +Lattice="4.1059161493 -0.0005180625 -1.7163690313000002 -0.0010429628 4.501221335 -0.0011885427000000001 0.07251345220000001 -0.0013445434 5.9462077809" Properties=species:S:1:pos:R:3 material_id=wbm-3-63055 energy=-46.021 dataset=MatBench index=242 pbc="T T T" Hf 3.72030353 1.11427508 3.09912534 Hf 0.48924191 3.36616827 1.13503864 In 2.47144847 1.11513628 0.10765966 In 1.73814052 3.36531339 4.12787320 Ru 1.06232797 1.11309509 2.50640424 Ru 3.14645882 3.36349911 1.72782514 -6 -Lattice="4.4238662492 0.00018476430000000002 2.5533794833 1.4745661543000002 4.1705689308 2.5537780813 -0.00044039430000000003 0.0001767647 5.1075217643" Properties=species:S:1:pos:R:3 material_id=wbm-3-19273 energy=-26.678 dataset=MatBench pbc="T T T" -Er 2.94726171 3.64855779 7.66268198 -Er 2.94854982 0.52076955 2.55432220 -Cu 2.95022783 2.08581554 5.10734577 -Cu -0.00073394 0.00074360 2.55339836 -Cu 0.73766144 2.08525791 3.83014443 -Cu 0.73814692 2.08599699 1.27542612 -12 -Lattice="4.0908666649 0.0013917147 0.0001645216 -2.0431700284 7.2548477758 -0.0373024853 0.00040903120000000004 -0.058230633600000005 10.3995130959" Properties=species:S:1:pos:R:3 material_id=wbm-2-44866 energy=-57.941 dataset=MatBench pbc="T T T" -Ba 2.04499683 3.62057865 2.59025837 -Ba 0.00205488 3.49505145 7.71903357 -Lu 0.00861770 0.00978212 0.03292686 -Lu 0.00288288 0.01742281 5.23357451 -Au -0.01301338 6.36047080 2.55927425 -Au 2.03201537 0.70207865 7.76579888 -Se 2.04753906 1.93528013 5.55957395 -Se 0.00308692 5.37941983 4.83536105 -Se 0.00969983 5.36371932 0.30007786 -Se 2.04975573 6.13342284 7.77490860 -Se 0.00140136 1.08975975 2.62297136 -Se 2.05169570 1.85394273 10.01787301 -4 -Lattice="3.8931910387 -0.00043495400000000004 2.2477593607 1.2979025117 3.6682904537 2.2467508737 0.0010420584000000001 -0.0004982864 4.4937138131" Properties=species:S:1:pos:R:3 material_id=wbm-1-18027 energy=-27.356 dataset=MatBench pbc="T T T" -Ho 0.00010015 0.00073345 0.00013826 -Ho 2.59611466 1.83491013 4.49481957 -Fe 1.29906707 0.91579003 2.24594935 -Tc 3.89292154 2.74960220 6.74142889 7 -Lattice="3.9780904134 0.0007889977000000001 -0.0001800339 -1.9878118604 6.939952343 -2.3117463004 -0.0003442233 0.0959590923 8.1396033974" Properties=species:S:1:pos:R:3 material_id=wbm-2-36970 energy=-33.578 dataset=MatBench pbc="T T T" +Lattice="3.9780904134 0.0007889977000000001 -0.0001800339 -1.9878118604 6.939952343 -2.3117463004 -0.0003442233 0.0959590923 8.1396033974" Properties=species:S:1:pos:R:3 material_id=wbm-2-36970 energy=-33.578 dataset=MatBench index=243 pbc="T T T" Cs 3.98189469 0.00332396 -0.00107074 Hf 1.98525453 0.04529506 4.06998230 Br 1.99009320 1.99630840 5.86655547 @@ -58405,21 +16741,8 @@ Br 0.00135146 5.11034056 3.62168743 Br 0.00165767 5.03979261 -0.03877298 Br 1.98691290 1.92520754 2.20674503 O 3.97479336 0.05106367 4.06938103 -11 -Lattice="5.9076239315 -0.0013363897000000001 -3.3997134219 -1.9586361608 5.5727407774 -3.3976515627 0.056385742200000005 0.0820782194 6.9290669059" Properties=species:S:1:pos:R:3 material_id=wbm-3-62814 energy=-58.47 dataset=MatBench pbc="T T T" -Pr 0.01047141 0.00130925 -0.00334271 -In 1.40427024 4.98863314 -1.92156473 -In 4.24510791 2.97203591 -1.92476671 -In 0.46555071 0.66506030 3.28678535 -In 2.95785027 0.00061252 -1.70253094 -In 1.89169226 2.68170111 0.82764259 -In -0.92457508 2.86620182 5.22982079 -Ru 3.07452352 1.51347996 3.02552032 -Ru 1.58647341 2.24043897 -1.73512039 -Ru 0.40533336 3.41059021 3.02936021 -Ru 2.93658205 4.14291805 -4.05615106 8 -Lattice="2.7709548003 0.0005123729000000001 -0.6993446229 -0.3626693823 4.105982656 -1.4426604608 0.1088466642 -0.10497580050000001 6.2822871899" Properties=species:S:1:pos:R:3 material_id=wbm-1-7031 energy=-73.904 dataset=MatBench pbc="T T T" +Lattice="2.7709548003 0.0005123729000000001 -0.6993446229 -0.3626693823 4.105982656 -1.4426604608 0.1088466642 -0.10497580050000001 6.2822871899" Properties=species:S:1:pos:R:3 material_id=wbm-1-7031 energy=-73.904 dataset=MatBench index=244 pbc="T T T" V 2.00665373 3.24330881 2.11255555 V 0.51180524 0.75933499 2.02685660 V -0.18498714 2.05135424 -0.72015868 @@ -58428,22 +16751,8 @@ C 1.49367589 3.26007338 0.06794496 C 1.02415748 0.74217076 4.07100507 C 0.90646094 2.12159927 3.58772003 C 1.61167685 1.88159914 0.55402285 -12 -Lattice="5.8551207202 0.0024017047 -0.0017005826000000002 0.0030111265 5.932661472 -1.2672844698 -0.0019225891 0.2233717755 6.0669683348" Properties=species:S:1:pos:R:3 material_id=wbm-4-13356 energy=-71.157 dataset=MatBench pbc="T T T" -La 1.46312645 2.18341686 1.70197916 -La 4.38884670 3.98139029 3.10092475 -Ga 4.38738139 2.75375288 -0.09598588 -Ga 4.39645373 0.58069232 2.69305298 -Ga 1.46927394 3.40154591 4.89586188 -Ga 4.39247524 0.16503790 0.12447188 -Ga 1.46484228 5.99691663 4.67235507 -Ga 1.46026972 5.57201638 2.10438584 -Ru 2.92939756 4.71997220 0.29696776 -Ru 5.85761714 4.71352015 0.29111719 -Ru 5.85481156 1.44702318 4.50320589 -Ru 2.92780441 1.43772671 4.49786262 8 -Lattice="5.8275781336 0.0005462122 2.5065884543 2.3774650481 5.3202842909 2.5046280182 -0.1879538355 -0.12486747440000001 8.482823722300001" Properties=species:S:1:pos:R:3 material_id=wbm-2-40400 energy=-21.263 dataset=MatBench pbc="T T T" +Lattice="5.8275781336 0.0005462122 2.5065884543 2.3774650481 5.3202842909 2.5046280182 -0.1879538355 -0.12486747440000001 8.482823722300001" Properties=species:S:1:pos:R:3 material_id=wbm-2-40400 energy=-21.263 dataset=MatBench index=245 pbc="T T T" Rb 4.00575859 2.59927535 6.74511943 Rb 7.49346867 4.86060540 6.66952484 Rb 0.52310583 0.33607291 6.82695040 @@ -58453,7 +16762,7 @@ Ag 1.19217568 2.65966229 1.25315307 Bi 1.93725120 1.25511663 3.53039464 Bi 6.08307261 3.93819744 9.96481612 9 -Lattice="6.5471855836 0.0005956581 3.7797104374 2.1830375579 6.1731734634 3.7795705133 5.9794000000000004e-05 -0.00012909680000000001 7.5593172753" Properties=species:S:1:pos:R:3 material_id=wbm-3-34871 energy=-27.653 dataset=MatBench pbc="T T T" +Lattice="6.5471855836 0.0005956581 3.7797104374 2.1830375579 6.1731734634 3.7795705133 5.9794000000000004e-05 -0.00012909680000000001 7.5593172753" Properties=species:S:1:pos:R:3 material_id=wbm-3-34871 energy=-27.653 dataset=MatBench index=246 pbc="T T T" K 2.18248942 1.54198784 3.78078430 K 6.54779137 4.62834195 11.33979463 Mn -0.00053123 0.00139172 0.00099926 @@ -58464,14 +16773,14 @@ I 6.60487499 4.67068172 7.55766210 I 5.48475388 1.50375649 9.49770420 I 3.24463503 4.67189305 9.49765719 5 -Lattice="3.9356795975 0.0012181175 8.74195e-05 -1.9667850800000002 3.4072921282 -0.0003179964 0.0002441345 -0.0007384533 9.9642965764" Properties=species:S:1:pos:R:3 material_id=wbm-1-45483 energy=-30.619 dataset=MatBench pbc="T T T" +Lattice="3.9356795975 0.0012181175 8.74195e-05 -1.9667850800000002 3.4072921282 -0.0003179964 0.0002441345 -0.0007384533 9.9642965764" Properties=species:S:1:pos:R:3 material_id=wbm-1-45483 energy=-30.619 dataset=MatBench index=247 pbc="T T T" Y 1.96814896 1.13628395 1.51391095 Y 0.00222877 2.27070556 8.44970340 P 0.00046973 0.00018634 -0.00016134 Br -0.00055909 2.27247730 3.32464038 Br 1.96798894 1.13589043 6.64003855 6 -Lattice="4.5290490068 -0.008379751000000001 -1.3328458873 -0.7385680840000001 5.9950504032000005 -2.4655352644 0.0368484971 -0.0136774993 8.4606947634" Properties=species:S:1:pos:R:3 material_id=wbm-1-54404 energy=-22.249 dataset=MatBench pbc="T T T" +Lattice="4.5290490068 -0.008379751000000001 -1.3328458873 -0.7385680840000001 5.9950504032000005 -2.4655352644 0.0368484971 -0.0136774993 8.4606947634" Properties=species:S:1:pos:R:3 material_id=wbm-1-54404 energy=-22.249 dataset=MatBench index=248 pbc="T T T" Ba 1.38974414 2.15288150 4.72015438 Ba 0.00218659 0.00086906 -0.00442153 Ba 2.44125087 3.81471789 -0.06108308 @@ -58479,7 +16788,7 @@ Si -0.36805186 2.99925397 -1.23245580 Br 0.87582258 4.94178132 2.98322659 Br 2.94442247 1.03400778 1.68643897 16 -Lattice="5.6410186705 0.0020925609 1.2924173947 2.8228162932 6.961542085 0.6474463631 0.0694633879 0.0023007775 12.6831447088" Properties=species:S:1:pos:R:3 material_id=wbm-1-58680 energy=-82.654 dataset=MatBench pbc="T T T" +Lattice="5.6410186705 0.0020925609 1.2924173947 2.8228162932 6.961542085 0.6474463631 0.0694633879 0.0023007775 12.6831447088" Properties=species:S:1:pos:R:3 material_id=wbm-1-58680 energy=-82.654 dataset=MatBench index=249 pbc="T T T" Rb 5.28304280 1.74606927 12.59696204 Rb 3.28471057 1.74394554 8.37152881 Rb 3.25123163 5.22174783 2.03175897 @@ -58497,21 +16806,13 @@ Se 2.53826028 3.15018208 5.13996875 Se 5.35216535 0.33389182 5.78371697 Se 5.95769261 3.15488957 3.14340175 4 -Lattice="3.5815576385 -0.0001712297 2.0679937654 1.1938791336 3.3763284955 2.067668098 -5.29405e-05 -0.0004362924 4.1360792219" Properties=species:S:1:pos:R:3 material_id=wbm-1-58919 energy=-37.266 dataset=MatBench pbc="T T T" +Lattice="3.5815576385 -0.0001712297 2.0679937654 1.1938791336 3.3763284955 2.067668098 -5.29405e-05 -0.0004362924 4.1360792219" Properties=species:S:1:pos:R:3 material_id=wbm-1-58919 energy=-37.266 dataset=MatBench index=250 pbc="T T T" V -0.00086427 -0.00117814 0.00057101 V 2.38712500 1.68662612 4.13611833 Co 3.58329740 2.53333646 6.20273339 Os 1.19353671 0.84479027 2.06818891 -6 -Lattice="3.8296487782 0.00076056 -1.0997960223 -0.3141026142 3.813672119 -1.0946084717 0.1845557143 0.21028131120000002 7.8802279446" Properties=species:S:1:pos:R:3 material_id=wbm-3-71048 energy=-29.913 dataset=MatBench pbc="T T T" -Dy 3.69829950 4.02151507 5.66946292 -Dy 2.87947538 1.05340113 2.82403270 -Ga 2.07578640 2.25637037 0.00203523 -Ga 1.11766518 3.31059894 3.94731042 -Si 1.62822727 1.77148728 5.67509490 -Si 0.50175764 2.61195145 1.73762719 9 -Lattice="3.1693714048 0.0013019864000000001 -0.00039266500000000005 0.0029751529000000003 6.7811363992 -3.9119449984 -0.0009553693000000001 0.002611051 7.8284610805" Properties=species:S:1:pos:R:3 material_id=wbm-4-37340 energy=-88.076 dataset=MatBench pbc="T T T" +Lattice="3.1693714048 0.0013019864000000001 -0.00039266500000000005 0.0029751529000000003 6.7811363992 -3.9119449984 -0.0009553693000000001 0.002611051 7.8284610805" Properties=species:S:1:pos:R:3 material_id=wbm-4-37340 energy=-88.076 dataset=MatBench index=251 pbc="T T T" Ta 1.58460972 2.48666528 1.43706907 Ta 1.58582977 4.30313057 -2.48008685 Ta 1.58362998 0.00089968 4.96227049 @@ -58522,7 +16823,7 @@ Re 1.58813552 6.77740047 3.91324783 Bi 0.00053561 4.52351278 -0.00276612 Bi -0.00016274 2.26099664 3.92064605 9 -Lattice="4.1462027731 -0.0001070153 -0.0003774545 0.0001546327 5.7648370714 -3.3280117430000002 -0.0006064269000000001 0.0007486562000000001 6.6573202323" Properties=species:S:1:pos:R:3 material_id=wbm-1-13508 energy=-49.675 dataset=MatBench pbc="T T T" +Lattice="4.1462027731 -0.0001070153 -0.0003774545 0.0001546327 5.7648370714 -3.3280117430000002 -0.0006064269000000001 0.0007486562000000001 6.6573202323" Properties=species:S:1:pos:R:3 material_id=wbm-1-13508 energy=-49.675 dataset=MatBench index=252 pbc="T T T" Y 2.07372215 0.00066356 3.91523006 Y 2.07399932 3.38998815 -1.95755641 Y 2.07357537 2.37609260 1.37137427 @@ -58533,7 +16834,7 @@ Cu -0.00085508 -0.00235998 1.53530311 Ge 0.00018872 1.92238381 3.32659160 Ge 0.00091405 3.84442738 0.00014441 9 -Lattice="4.1995332179 -0.0009402105000000001 -0.00043758880000000004 -0.0010014008 6.2316311049 -3.5964834589 -0.0007355791 4.24841e-05 7.1930402563" Properties=species:S:1:pos:R:3 material_id=wbm-4-13407 energy=-51.747 dataset=MatBench pbc="T T T" +Lattice="4.1995332179 -0.0009402105000000001 -0.00043758880000000004 -0.0010014008 6.2316311049 -3.5964834589 -0.0007355791 4.24841e-05 7.1930402563" Properties=species:S:1:pos:R:3 material_id=wbm-4-13407 energy=-51.747 dataset=MatBench index=253 pbc="T T T" Y -0.00010390 -0.00145939 4.35126466 Y 0.00005762 3.77110406 -2.17713473 Y -0.00046414 2.46072750 1.42176944 @@ -58544,7 +16845,7 @@ Sn 2.09963427 2.07608168 3.59623293 Sn 2.10005986 4.15350201 -0.00055146 Ir -0.00192713 0.00051830 -0.00016133 9 -Lattice="4.0852299049 0.0149265251 0.5253990747 0.4753774927 6.6934310426 2.856748763 0.0273964784 -0.3606776272 7.7627478074" Properties=species:S:1:pos:R:3 material_id=wbm-4-6519 energy=-29.991 dataset=MatBench pbc="T T T" +Lattice="4.0852299049 0.0149265251 0.5253990747 0.4753774927 6.6934310426 2.856748763 0.0273964784 -0.3606776272 7.7627478074" Properties=species:S:1:pos:R:3 material_id=wbm-4-6519 energy=-29.991 dataset=MatBench index=254 pbc="T T T" Cu 0.00067294 -0.00077712 0.00607587 Se 0.44368778 3.28815123 7.47210207 Se 4.15603492 3.06796052 3.67454826 @@ -58555,20 +16856,20 @@ Se 3.41802276 1.53931968 6.85458843 Cl 1.94054006 5.54911751 9.10998391 Cl 2.61775305 0.78286306 2.02444476 5 -Lattice="3.6031869049000003 -0.0001649694 0.0006358112 -1.8017367067999999 3.1209680387 0.0002135172 0.0011286765 0.0010966861 6.6768536115" Properties=species:S:1:pos:R:3 material_id=wbm-1-30534 energy=-45.043 dataset=MatBench pbc="T T T" +Lattice="3.6031869049000003 -0.0001649694 0.0006358112 -1.8017367067999999 3.1209680387 0.0002135172 0.0011286765 0.0010966861 6.6768536115" Properties=species:S:1:pos:R:3 material_id=wbm-1-30534 energy=-45.043 dataset=MatBench index=255 pbc="T T T" Zr 0.00001129 2.08011330 4.66032902 Zr 1.80394218 1.04024640 2.02006132 Se -0.00096269 0.00290635 -0.00264104 N 1.80161000 1.03999628 4.20101554 N 0.00055695 2.08053721 2.47664104 4 -Lattice="3.2594792865 0.00020071500000000002 0.6759459504 1.5596844044 2.8623220372000002 0.6761556491 -0.0115849839 -0.0062896625 8.2414992614" Properties=species:S:1:pos:R:3 material_id=wbm-1-50583 energy=-25.609 dataset=MatBench pbc="T T T" +Lattice="3.2594792865 0.00020071500000000002 0.6759459504 1.5596844044 2.8623220372000002 0.6761556491 -0.0115849839 -0.0062896625 8.2414992614" Properties=species:S:1:pos:R:3 material_id=wbm-1-50583 energy=-25.609 dataset=MatBench index=256 pbc="T T T" Fe 4.60040928 2.73345528 2.40264759 Fe 0.20753054 0.12338202 7.19070299 S 1.22278599 0.72662724 2.29416406 S 3.58443161 2.12900164 7.29968708 12 -Lattice="4.8950391229 -0.0168186044 2.3882983453 1.699668272 5.875935514 2.762626474 -0.23000746300000002 -0.6795833998 6.6736853289999996" Properties=species:S:1:pos:R:3 material_id=wbm-4-17525 energy=-74.753 dataset=MatBench pbc="T T T" +Lattice="4.8950391229 -0.0168186044 2.3882983453 1.699668272 5.875935514 2.762626474 -0.23000746300000002 -0.6795833998 6.6736853289999996" Properties=species:S:1:pos:R:3 material_id=wbm-4-17525 energy=-74.753 dataset=MatBench index=257 pbc="T T T" K 0.00207058 0.00018242 -0.00081324 K 5.63955576 2.58189687 7.10950176 Ge 2.61706985 3.45621015 7.08566100 @@ -58582,7 +16883,7 @@ Ru 3.66939044 4.23021223 4.93828842 Ru 2.70404084 0.95017575 6.89524648 Ru 4.03593422 5.52738381 7.30027527 10 -Lattice="4.6888057908 -0.0005004655 -1.8979064463 -1.1606788226 5.2997154528 -2.8685829131 0.0138368312 0.1174673198 6.7781537178" Properties=species:S:1:pos:R:3 material_id=wbm-2-28119 energy=-61.41 dataset=MatBench pbc="T T T" +Lattice="4.6888057908 -0.0005004655 -1.8979064463 -1.1606788226 5.2997154528 -2.8685829131 0.0138368312 0.1174673198 6.7781537178" Properties=species:S:1:pos:R:3 material_id=wbm-2-28119 energy=-61.41 dataset=MatBench index=258 pbc="T T T" Mn 2.35651481 5.29733751 -4.29072123 Mn 1.18682930 0.11708396 6.30390784 Te 1.55884826 0.47830336 3.85046763 @@ -58593,20 +16894,8 @@ Rh 2.30543924 2.46850678 -1.04391491 Rh 3.91536166 1.41850522 2.93427872 Rh -0.37258477 3.99844464 -0.92087443 Rh 1.23417842 2.94900714 3.05326606 -10 -Lattice="5.042298482 -0.0952668064 0.9604125881000001 2.454703884 4.4039150788 0.9626313660000001 -0.015691963 -0.0054809179 7.0898850552" Properties=species:S:1:pos:R:3 material_id=wbm-3-70701 energy=-62.883 dataset=MatBench pbc="T T T" -Dy 6.05220348 4.22046410 2.71150654 -Dy 0.79457890 1.20125534 2.75882365 -Dy 1.42754507 0.08312453 6.30411055 -Dy 6.68489001 3.10320021 6.25310963 -Co 5.03880141 2.11580408 8.27254423 -Co 3.11333093 1.00783036 4.28519703 -Co 2.44592190 2.19014194 0.73679456 -Co 4.36250486 3.29624674 4.73036449 -Si 4.03418476 1.63597587 6.27862382 -Si 3.45259071 2.66179360 2.73355636 8 -Lattice="3.7200491032 0.0005343720000000001 0.7347714557 -1.1547707633 6.4317856698 5.8061169768 -0.2402505029 0.1960783062 10.9576719325" Properties=species:S:1:pos:R:3 material_id=wbm-3-14861 energy=-26.023 dataset=MatBench pbc="T T T" +Lattice="3.7200491032 0.0005343720000000001 0.7347714557 -1.1547707633 6.4317856698 5.8061169768 -0.2402505029 0.1960783062 10.9576719325" Properties=species:S:1:pos:R:3 material_id=wbm-3-14861 energy=-26.023 dataset=MatBench index=259 pbc="T T T" Sn 2.47438815 4.19776478 11.88615860 Sn -0.04534495 2.89253044 5.13123196 Cl -0.82352806 5.15619217 9.02053152 @@ -58615,15 +16904,8 @@ Cl 0.72211371 2.47280841 10.96597897 Cl 3.37759944 1.05637096 7.30895513 Cl 2.07431750 1.82008941 4.15030369 Cl 1.54577371 3.94539606 6.82859273 -5 -Lattice="3.9023068476000002 0.0022945275 1.5593770036999999 1.1547627063 4.4850525897 2.781260007 0.10622240890000001 -0.0026129552 5.4003260438" Properties=species:S:1:pos:R:3 material_id=wbm-5-13109 energy=-40.797 dataset=MatBench pbc="T T T" -Ce 4.00045472 3.14092596 6.98726312 -Ce 1.15896874 1.33695505 2.76747696 -Mn 0.00626513 -0.00667942 -0.01384012 -Ir 2.31726499 1.13339006 5.51888396 -Ir 2.84363035 3.36487667 4.22214216 8 -Lattice="5.4909694542 0.0009888764 -6.99687e-05 0.0009888496 5.4917983713 -0.0004394325 -7.00329e-05 -0.0004394235 5.4918281466" Properties=species:S:1:pos:R:3 material_id=wbm-1-21547 energy=-60.807 dataset=MatBench pbc="T T T" +Lattice="5.4909694542 0.0009888764 -6.99687e-05 0.0009888496 5.4917983713 -0.0004394325 -7.00329e-05 -0.0004394235 5.4918281466" Properties=species:S:1:pos:R:3 material_id=wbm-1-21547 energy=-60.807 dataset=MatBench index=260 pbc="T T T" Hf 2.74567002 1.37314962 -0.00025772 Hf 2.74687681 4.11829999 -0.00047592 Hf 1.37175661 0.00027138 2.74572917 @@ -58632,32 +16914,8 @@ Hf 0.00027085 2.74518061 1.37248105 Hf 0.00169077 2.74559455 4.11895770 Hg 2.74594680 2.74737613 2.74641071 Hg 0.00006926 0.00093348 0.00042054 -8 -Lattice="3.2950965988 0.0020908596000000002 -0.0001061689 -1.6457383466 2.8470801676 -0.00045416170000000004 -0.0002471356 -0.0015314211 9.8383756789" Properties=species:S:1:pos:R:3 material_id=wbm-1-6721 energy=-69.212 dataset=MatBench pbc="T T T" -Ce -0.00169849 -0.00461470 4.92278921 -Ce 0.00248840 -0.00372728 0.00388531 -Cr 1.64858609 0.95283503 7.37594575 -Cr 0.00020000 1.89732722 2.45205283 -C 1.64769805 0.95181580 1.71855785 -C 0.00071818 1.89875961 6.63691867 -C 1.64729274 0.95130936 3.20215846 -C 0.00192482 1.89844808 8.12032576 12 -Lattice="3.9412383342 0.0009202536 0.0007958983000000001 -1.9688970184 7.5042603672 0.0002054222 0.002086534 0.000851629 10.3858678622" Properties=species:S:1:pos:R:3 material_id=wbm-4-8797 energy=-65.813 dataset=MatBench pbc="T T T" -Rb 0.00310775 3.84201094 2.59762642 -Rb 1.97290701 3.66410530 7.78839057 -Er 0.00006804 0.00353505 0.00211074 -Er -0.00233827 -0.00347140 5.19578884 -Cr 1.97381448 0.38333493 2.59493447 -Cr 0.00578904 7.12534120 7.78483185 -Se 1.97083066 1.79045326 0.73830512 -Se 0.00221313 0.91931868 7.79154002 -Se 1.96876068 1.78259269 4.45734484 -Se 1.97454480 6.58650610 2.59910891 -Se 0.00217706 5.72249131 9.64616660 -Se 0.00130814 5.71436896 5.93113149 -12 -Lattice="6.2880519815 0.00043332710000000004 -3.8472e-05 -3.1436506557 5.4450783075 -5.82826e-05 -4.99493e-05 -0.0001162472 8.1035713549" Properties=species:S:1:pos:R:3 material_id=wbm-3-56482 energy=-78.492 dataset=MatBench pbc="T T T" +Lattice="6.2880519815 0.00043332710000000004 -3.8472e-05 -3.1436506557 5.4450783075 -5.82826e-05 -4.99493e-05 -0.0001162472 8.1035713549" Properties=species:S:1:pos:R:3 material_id=wbm-3-56482 energy=-78.492 dataset=MatBench index=261 pbc="T T T" Rb 0.00530418 0.00316991 4.04673210 Ba -0.00268470 0.00018755 -0.00090613 Mo 0.00046839 3.62913565 5.77127365 @@ -58671,7 +16929,7 @@ O -0.00861647 3.63348842 4.03531163 O 3.14516065 3.49574816 1.74964392 O 4.59567709 0.97410232 1.74495234 8 -Lattice="4.135772623 0.000877954 -0.0005962156 0.0008779956 4.1388098735 -0.0007688067 -0.0018243250000000001 -0.0023583779 12.7988958322" Properties=species:S:1:pos:R:3 material_id=wbm-1-10847 energy=-22.121 dataset=MatBench pbc="T T T" +Lattice="4.135772623 0.000877954 -0.0005962156 0.0008779956 4.1388098735 -0.0007688067 -0.0018243250000000001 -0.0023583779 12.7988958322" Properties=species:S:1:pos:R:3 material_id=wbm-1-10847 energy=-22.121 dataset=MatBench index=262 pbc="T T T" Au -0.00163168 -0.00024261 -0.00026116 Au 2.06703591 -0.00017915 6.39730034 Au -0.00182894 2.06944815 6.40076195 @@ -58681,25 +16939,15 @@ Cl 1.03064760 1.03099543 8.21105020 Cl 3.10483054 3.10550317 4.58533350 Cl 3.10134774 3.10040832 10.98503458 6 -Lattice="3.8705041243 -0.000147794 -0.0005358673 1.9351240915 3.3524177885 -0.0004677427 -0.0011602422 -0.0004983945 8.474385321" Properties=species:S:1:pos:R:3 material_id=wbm-3-57812 energy=-32.332 dataset=MatBench pbc="T T T" +Lattice="3.8705041243 -0.000147794 -0.0005358673 1.9351240915 3.3524177885 -0.0004677427 -0.0011602422 -0.0004983945 8.474385321" Properties=species:S:1:pos:R:3 material_id=wbm-3-57812 energy=-32.332 dataset=MatBench index=263 pbc="T T T" K -0.00230000 -0.00220366 4.23716828 Zr 0.00170400 0.00025498 0.00000429 Cu 3.86979124 2.23476371 6.71412767 Cu 1.93481591 1.11775903 1.76238272 P 3.87048143 2.23583429 1.66009543 P 1.93386325 1.11688566 6.81017766 -8 -Lattice="3.9752707203 -0.00041777350000000003 -0.0006986902 -0.0004178359 3.9742017515 0.0009013204000000001 -0.0012557689 0.0016229333000000001 7.0685573583" Properties=species:S:1:pos:R:3 material_id=wbm-1-17350 energy=-58.289 dataset=MatBench pbc="T T T" -La -0.00011638 0.00110324 0.00128230 -Fe 1.98685173 0.00383124 4.86036254 -Fe -0.00308650 1.98657028 4.86085043 -Fe 1.98829754 1.98647686 1.08238382 -Fe 1.98792759 1.98793614 5.98283347 -Fe -0.00092272 1.98695066 2.20877933 -Fe 1.98677009 0.00142739 2.20886989 -Pd -0.00041078 -0.00104758 3.53499423 9 -Lattice="6.7366724588 0.0002364741 3.8900306802999998 2.2463445175 6.3520569767 3.889054459 -0.0002139552 -0.0013471630000000002 7.7804324446" Properties=species:S:1:pos:R:3 material_id=wbm-1-47346 energy=-20.221 dataset=MatBench pbc="T T T" +Lattice="6.7366724588 0.0002364741 3.8900306802999998 2.2463445175 6.3520569767 3.889054459 -0.0002139552 -0.0013471630000000002 7.7804324446" Properties=species:S:1:pos:R:3 material_id=wbm-1-47346 energy=-20.221 dataset=MatBench index=264 pbc="T T T" Rb 2.24839549 1.57986006 3.89222746 Rb 6.73581218 4.75595222 11.67266071 Au 0.00097555 0.00327442 0.00186077 @@ -58710,7 +16958,7 @@ I 3.35794984 4.77214090 9.73014718 I 6.74751856 4.77510338 7.77702552 I 3.36554778 4.76843172 5.82690798 9 -Lattice="4.4261236209 -2.3673100000000002e-05 -0.0002516711 0.0002152791 5.4642897824 -3.1540900834 -0.0004112365 -0.0005566241000000001 6.3072167377" Properties=species:S:1:pos:R:3 material_id=wbm-3-12619 energy=-45.414 dataset=MatBench pbc="T T T" +Lattice="4.4261236209 -2.3673100000000002e-05 -0.0002516711 0.0002152791 5.4642897824 -3.1540900834 -0.0004112365 -0.0005566241000000001 6.3072167377" Properties=species:S:1:pos:R:3 material_id=wbm-3-12619 energy=-45.414 dataset=MatBench index=265 pbc="T T T" Ca -0.00013151 0.00011867 3.69316522 Ca -0.00029305 3.19979112 -1.84756396 Ca -0.00077737 2.26490699 1.30578141 @@ -58721,7 +16969,7 @@ Cu 0.00038611 0.00004931 0.00126139 Ge 2.21246245 1.81943571 3.15263927 Ge 2.21276770 3.64357183 -0.00196761 8 -Lattice="5.943739526 8.10207e-05 2.3775640958 2.4971789178 5.3936276676 2.3766285724 0.0232794637 0.013378318 8.5660976225" Properties=species:S:1:pos:R:3 material_id=wbm-2-95 energy=-22.162 dataset=MatBench pbc="T T T" +Lattice="5.943739526 8.10207e-05 2.3775640958 2.4971789178 5.3936276676 2.3766285724 0.0232794637 0.013378318 8.5660976225" Properties=species:S:1:pos:R:3 material_id=wbm-2-95 energy=-22.162 dataset=MatBench index=266 pbc="T T T" Cs 4.23154492 2.70535053 6.65996028 Cs 7.71123476 4.92983503 6.57860584 Cs 0.75257628 0.48098544 6.73962181 @@ -58730,44 +16978,8 @@ Ag 4.22050500 2.69671192 2.37780897 Ag 1.24908666 2.69614745 1.18836611 Sb 2.10907428 1.34583443 3.34640933 Sb 6.35532262 4.05774846 9.97462832 -10 -Lattice="5.2068792689 -0.13077656240000002 2.8227619583 1.561728846 4.874065504 2.9202855741000002 0.0160630303 0.11821095050000001 5.6344506854" Properties=species:S:1:pos:R:3 material_id=wbm-3-53392 energy=-76.007 dataset=MatBench pbc="T T T" -Yb 3.28287976 2.56394474 5.78261348 -Ce 1.27095621 1.68430867 3.03770117 -Ce 5.11340949 4.09741988 8.59665044 -W 0.06966538 -0.03954769 0.05562214 -O 1.79770113 3.58751985 7.04433794 -O 4.34542156 1.01442327 7.11741821 -O 2.83950273 3.45719241 3.79151107 -O 5.22753349 3.58050435 6.23452983 -O 4.75393543 1.01316302 4.33841676 -O 1.83001496 0.91782125 5.19994092 -10 -Lattice="4.7081042653 0.08537067150000001 -2.6516058613 -1.5597920247000001 4.442217755 -2.8867429135 0.0079698698 -0.1253432127 5.4995557079" Properties=species:S:1:pos:R:3 material_id=wbm-4-26410 energy=-76.704 dataset=MatBench pbc="T T T" -Pr 0.07039483 3.31332661 -0.01601072 -Pr 3.06356643 1.14155584 0.01869356 -Co -1.55719278 4.43506882 -2.89244694 -Os 1.58004942 2.24942135 -2.78058186 -O 2.91585427 3.40885903 -3.89239899 -O 0.19819431 3.68812262 -3.22377272 -O 2.97988533 0.71533457 3.20539892 -O 0.25537540 0.95524919 3.82614821 -O 0.95581952 1.38664829 0.92995056 -O 2.17754581 3.02138008 -0.98606907 -10 -Lattice="6.6796303664 -0.0004708785 3.8597000091 2.2264355876 6.296870953 3.8590755698 1.29e-07 -0.0007919523000000001 7.7147780169" Properties=species:S:1:pos:R:3 material_id=wbm-3-15059 energy=-39.602 dataset=MatBench pbc="T T T" -K 4.45677701 3.14246010 7.71329841 -K 6.68118048 4.71439407 11.56256653 -K 2.22442806 1.56963178 3.85160307 -Dy 2.22826791 6.29401799 11.57203335 -Cl 2.09883107 1.49563047 7.72281804 -Cl 3.28204203 4.80504553 9.74789872 -Cl 5.62773338 1.49288057 9.75351951 -Cl 5.63017143 1.48805225 5.68309822 -Cl 3.27792307 4.81286254 5.68962177 -Cl 6.79657016 4.81106949 7.72807090 8 -Lattice="3.7489313608 0.0019159203 -0.0003268316 -1.8764749503 4.7206874709 0.0003950588 -0.0005784654 0.0003004463 6.67812924" Properties=species:S:1:pos:R:3 material_id=wbm-3-709 energy=-45.249 dataset=MatBench pbc="T T T" +Lattice="3.7489313608 0.0019159203 -0.0003268316 -1.8764749503 4.7206874709 0.0003950588 -0.0005784654 0.0003004463 6.67812924" Properties=species:S:1:pos:R:3 material_id=wbm-3-709 energy=-45.249 dataset=MatBench index=267 pbc="T T T" Nb -0.00225836 4.11221075 5.00805261 Nb 1.87339177 0.61030925 1.66907801 Al -0.00168091 1.26507095 6.32915957 @@ -58777,7 +16989,7 @@ Al -0.00119537 1.26375609 3.68852357 Cu 1.87324744 2.10773986 5.00914910 Cu -0.00032592 2.61581985 1.67030534 9 -Lattice="2.9823162496 0.00032714100000000003 0.9020627295 1.1608222367 5.0943999096 1.5430283204 -0.0207285164 -0.0147484046 5.449218306" Properties=species:S:1:pos:R:3 material_id=wbm-5-2254 energy=-50.233 dataset=MatBench pbc="T T T" +Lattice="2.9823162496 0.00032714100000000003 0.9020627295 1.1608222367 5.0943999096 1.5430283204 -0.0207285164 -0.0147484046 5.449218306" Properties=species:S:1:pos:R:3 material_id=wbm-5-2254 energy=-50.233 dataset=MatBench index=268 pbc="T T T" Ca 1.13821525 5.07864668 6.99283455 Cu 3.25839017 3.35427577 5.37326181 Cu 0.86538909 1.72758826 2.52064650 @@ -58787,30 +16999,8 @@ B 1.42168222 2.36296376 6.06309248 B 2.22960428 3.26864909 3.39060567 B 1.89239684 1.81035353 4.50559144 B 2.70131508 2.71584546 1.83143317 -9 -Lattice="6.7018106308 0.00016505 3.8683709438 2.2337881367 6.3194915963 3.8688981648 0.0002322452 0.000809834 7.7363396804" Properties=species:S:1:pos:R:3 material_id=wbm-5-10567 energy=-30.775 dataset=MatBench pbc="T T T" -K 2.23446472 1.57171816 3.86588316 -K 6.70263048 4.73447119 11.60224372 -La -0.00696521 -0.00563049 0.00065263 -Br 3.38931121 4.69268891 9.60526783 -Br 5.55253668 1.63496796 9.61160705 -Br 3.39074199 4.69642232 5.87152493 -Br 5.55294593 1.63673252 5.86389463 -Br 2.30250631 1.63160642 7.73704023 -Br 6.62515197 4.68888899 7.73632099 -9 -Lattice="4.3526328337999995 -0.0004325964 0.0005960177 -0.0010884492 6.1225111741 -3.5346820499 0.0009645788000000001 -0.0009523044 7.067714527" Properties=species:S:1:pos:R:3 material_id=wbm-5-582 energy=-43.577 dataset=MatBench pbc="T T T" -Dy 0.00224199 -0.00156532 4.26887283 -Dy 0.00047350 3.70270838 -2.13722903 -Dy 0.00173071 2.42044773 1.39888695 -Al 2.17398793 4.76806805 2.75302165 -Al 2.17633447 1.35636439 -0.78125644 -Al 2.17374707 0.00013491 1.56744490 -In 2.17684500 2.03984549 3.53175635 -In 2.17653442 4.07797779 -0.00118954 -Rh -0.00068462 -0.00038631 0.00027979 6 -Lattice="4.3684259578999995 -0.0634801436 -1.3662677425 -2.3743266022 3.6672044498 -1.3671328713 0.035475607900000004 0.0629988917 4.5769878967" Properties=species:S:1:pos:R:3 material_id=wbm-3-40841 energy=-53.421 dataset=MatBench pbc="T T T" +Lattice="4.3684259578999995 -0.0634801436 -1.3662677425 -2.3743266022 3.6672044498 -1.3671328713 0.035475607900000004 0.0629988917 4.5769878967" Properties=species:S:1:pos:R:3 material_id=wbm-3-40841 energy=-53.421 dataset=MatBench index=269 pbc="T T T" Mn 2.93272918 1.32422237 -0.58917731 Mn -0.90341391 2.34659330 2.43626452 Mn 0.69920898 3.18588940 0.23627090 @@ -58818,7 +17008,7 @@ Mn 1.33151038 0.48012115 1.60434821 Ru 1.49254123 2.70171934 -2.05149783 Ru 0.50016098 0.89890865 -0.68243460 9 -Lattice="4.89126001 -0.0001661901 0.0009488081 -0.0012042931 8.1824722448 -4.7286012177 0.0018260979000000001 -0.0024046252 9.4530362868" Properties=species:S:1:pos:R:3 material_id=wbm-2-25718 energy=-10.63 dataset=MatBench pbc="T T T" +Lattice="4.89126001 -0.0001661901 0.0009488081 -0.0012042931 8.1824722448 -4.7286012177 0.0018260979000000001 -0.0024046252 9.4530362868" Properties=species:S:1:pos:R:3 material_id=wbm-2-25718 energy=-10.63 dataset=MatBench index=270 pbc="T T T" Rb 2.45155231 5.45557748 -0.00463794 Rb -0.00301379 -0.00150494 0.00179412 Rb 2.45235096 2.72729196 4.72375878 @@ -58828,15 +17018,8 @@ Ca 0.00128790 -0.00018390 3.62274798 Mg 2.44472646 -0.00193323 7.00713856 Mg 2.44074282 6.06529198 -3.50290045 Mg 2.44129783 2.11786662 1.22340407 -5 -Lattice="3.9986305018 -0.0016024105 -1.4094998074 -0.495116957 3.969186707 -1.4086049715 -0.014872459400000001 -0.0153692815 6.3047982552" Properties=species:S:1:pos:R:3 material_id=wbm-4-19632 energy=-17.086 dataset=MatBench pbc="T T T" -Er 3.98073670 -0.01608441 4.89701058 -Mg 0.62201235 2.96907776 1.74305793 -Ga 1.35569334 1.53597300 3.82766294 -Ga 2.13428669 2.41505180 -0.34293036 -Ga 2.86773819 0.98285908 1.74344967 8 -Lattice="4.5520561925 -0.0052509197 2.4934207058 1.6321021092999999 4.2596828082 2.5096067462000002 -0.0031185937 -0.006049095500000001 5.5320802538" Properties=species:S:1:pos:R:3 material_id=wbm-3-23697 energy=-40.488 dataset=MatBench pbc="T T T" +Lattice="4.5520561925 -0.0052509197 2.4934207058 1.6321021092999999 4.2596828082 2.5096067462000002 -0.0031185937 -0.006049095500000001 5.5320802538" Properties=species:S:1:pos:R:3 material_id=wbm-3-23697 energy=-40.488 dataset=MatBench index=271 pbc="T T T" V -0.00064392 -0.00049853 0.00014760 Pd 3.09086947 2.12481482 5.26743676 F 3.67905618 0.40016600 6.47629637 @@ -58846,7 +17029,7 @@ F 3.29560577 0.91141152 3.43993010 F 2.50246789 3.85144931 4.05811507 F 0.99208156 1.51450897 5.38483474 12 -Lattice="5.4829740817 0.0008269691 0.0001686549 0.0009216734 6.1883976861 -1.5525323014999999 0.00018532190000000002 0.37558550960000003 6.3678597731" Properties=species:S:1:pos:R:3 material_id=wbm-4-672 energy=-55.675 dataset=MatBench pbc="T T T" +Lattice="5.4829740817 0.0008269691 0.0001686549 0.0009216734 6.1883976861 -1.5525323014999999 0.00018532190000000002 0.37558550960000003 6.3678597731" Properties=species:S:1:pos:R:3 material_id=wbm-4-672 energy=-55.675 dataset=MatBench index=272 pbc="T T T" Ca 1.36918079 2.29171788 1.68062394 Ca 4.11049173 4.27202938 3.13299423 Al 4.11180806 2.89467202 -0.12052147 @@ -58860,7 +17043,7 @@ Pd 0.00102763 4.95529084 0.12650446 Pd 0.00093772 1.60813307 4.68900022 Pd 2.74219463 1.60782610 4.68998301 6 -Lattice="3.7967585311 -0.0015239614 -0.0010703277 -0.0015239918 3.7975764672 -0.0020842703 -0.0016982490000000002 -0.0031417708 8.1706396135" Properties=species:S:1:pos:R:3 material_id=wbm-4-36268 energy=-24.231 dataset=MatBench pbc="T T T" +Lattice="3.7967585311 -0.0015239614 -0.0010703277 -0.0015239918 3.7975764672 -0.0020842703 -0.0016982490000000002 -0.0031417708 8.1706396135" Properties=species:S:1:pos:R:3 material_id=wbm-4-36268 energy=-24.231 dataset=MatBench index=273 pbc="T T T" Si 2.84815546 2.85468978 5.38546696 Si 0.96536116 0.95151667 2.78319318 Se 2.83609147 2.84178603 2.94444596 @@ -58868,7 +17051,7 @@ Se 0.94263727 0.94367976 5.22439939 Se 2.84473767 0.94404424 -0.00225169 Se 0.94532408 2.84615751 -0.00343842 12 -Lattice="5.3444934212 -0.001848135 -0.0028689977 -0.0018512980000000001 5.3416600559 0.0032971731 -0.0066351985 0.0063099869 7.0599765673" Properties=species:S:1:pos:R:3 material_id=wbm-1-14724 energy=-50.999 dataset=MatBench pbc="T T T" +Lattice="5.3444934212 -0.001848135 -0.0028689977 -0.0018512980000000001 5.3416600559 0.0032971731 -0.0066351985 0.0063099869 7.0599765673" Properties=species:S:1:pos:R:3 material_id=wbm-1-14724 energy=-50.999 dataset=MatBench index=274 pbc="T T T" In -0.00538455 0.00330114 3.52978912 In 2.68123437 2.66842464 5.28856781 In 2.66240357 2.68648372 1.76814103 @@ -58881,40 +17064,15 @@ F 1.02536602 1.01313799 1.91602262 F 1.49448225 3.83359015 3.55621517 F 3.71033042 1.62805544 7.06968354 F 3.83025689 1.50181169 3.50970167 -6 -Lattice="3.2069436907 -4.9071000000000005e-05 0.0017099903 -4.93497e-05 3.2039883644 0.0012007759 0.0052891289000000005 0.0037111436000000003 9.7116830635" Properties=species:S:1:pos:R:3 material_id=wbm-3-17432 energy=-23.622 dataset=MatBench pbc="T T T" -Yb -0.00053172 0.00125704 -0.00011550 -Yb 0.00393830 0.00304898 6.43524374 -Yb 0.00168913 0.00186761 3.27626453 -Co 1.60698960 1.60229966 4.85745424 -Ni 1.60780814 1.60480471 8.07916585 -Ni 1.60367090 1.60190880 1.63556095 -8 -Lattice="4.4785495044 0.0060368885 3.91021e-05 -2.2449435258 5.0826239661 -0.0006053821 6.19295e-05 -0.0008130592 7.5097632157" Properties=species:S:1:pos:R:3 material_id=wbm-2-41838 energy=-41.37 dataset=MatBench pbc="T T T" -Yb -0.00745303 0.73149000 5.63449663 -Yb 2.22925256 4.35761135 1.87800087 -Sn -0.00229677 3.64054298 7.17178945 -Sn 2.23849511 1.44682266 0.33620430 -Sn 2.23822382 1.44670041 3.41712885 -Sn -0.00294894 3.64159913 4.09307278 -Ru 2.23989497 3.05608726 5.63049119 -Ru 0.00150392 2.03053742 1.87560370 5 -Lattice="3.8754311716 0.0034012139 -1.6289473553 -1.1542904125 4.5750921479 -2.729812999 0.065871224 0.0992095094 5.5778311748" Properties=species:S:1:pos:R:3 material_id=wbm-2-8593 energy=-19.673 dataset=MatBench pbc="T T T" +Lattice="3.8754311716 0.0034012139 -1.6289473553 -1.1542904125 4.5750921479 -2.729812999 0.065871224 0.0992095094 5.5778311748" Properties=species:S:1:pos:R:3 material_id=wbm-2-8593 energy=-19.673 dataset=MatBench index=275 pbc="T T T" Ca 2.78226223 1.41473712 1.19648538 Ca 0.00512133 3.26286551 0.02274144 In -0.00064680 -0.00139035 -0.00002786 Ni 1.17383662 3.39200197 2.80128771 Ni 1.61345059 1.28719148 -1.58234505 -5 -Lattice="3.8815530137 0.0021147734 -1.5449137954 -0.6190122198 3.8312816727000003 -1.5445954193 0.013164435700000001 0.0159398476 5.6951349383" Properties=species:S:1:pos:R:3 material_id=wbm-2-17740 energy=-28.698 dataset=MatBench pbc="T T T" -Lu 1.84151196 2.15969626 -1.01993401 -Fe 0.76117172 0.89554024 1.92540201 -Ge 3.00122600 1.24920094 1.90491543 -Ge 0.01177389 0.01422268 0.02830736 -Ge 0.75080353 3.16267949 1.90579962 10 -Lattice="4.0379404648 0.000134155 -0.7912494215 0.0001449955 4.008303061 6.56074e-05 -0.0136682491 0.0001813126 11.1010610779" Properties=species:S:1:pos:R:3 material_id=wbm-2-46304 energy=-51.695 dataset=MatBench pbc="T T T" +Lattice="4.0379404648 0.000134155 -0.7912494215 0.0001449955 4.008303061 6.56074e-05 -0.0136682491 0.0001813126 11.1010610779" Properties=species:S:1:pos:R:3 material_id=wbm-2-46304 energy=-51.695 dataset=MatBench index=276 pbc="T T T" Ca 1.33108788 2.00479566 7.11747238 Ca 2.69225252 2.00408194 3.19101593 Si 1.87393682 0.00124395 9.53877883 @@ -58926,7 +17084,7 @@ Si 0.59041431 2.00370008 1.00419233 Pd 0.32559677 -0.00060928 2.39303582 Pd 3.70012781 0.00064121 7.91771419 9 -Lattice="3.3708983358 0.000753601 0.0006670944 0.0009310246 6.7891586504 -3.9193329216 0.0012194941 0.0020210015 7.8421652909" Properties=species:S:1:pos:R:3 material_id=wbm-2-25619 energy=-22.623 dataset=MatBench pbc="T T T" +Lattice="3.3708983358 0.000753601 0.0006670944 0.0009310246 6.7891586504 -3.9193329216 0.0012194941 0.0020210015 7.8421652909" Properties=species:S:1:pos:R:3 material_id=wbm-2-25619 energy=-22.623 dataset=MatBench index=277 pbc="T T T" Mg -0.00062721 1.93021722 -1.11542249 Mg 0.00074380 4.85886625 2.80620609 Mg -0.00006490 0.00087358 2.23042835 @@ -58936,14 +17094,8 @@ In 1.68682570 2.54926656 1.47285520 Ag 0.00223739 2.26440336 3.92139280 Ag 0.00219761 4.52783263 0.00156721 Ag 1.68402528 -0.00047430 0.00131914 -4 -Lattice="4.6512412672 -0.0009783961000000001 2.6845123629 1.5502396700999999 4.3824983361 2.6831102802 -0.0002113463 -0.0017646261 5.3690725451" Properties=species:S:1:pos:R:3 material_id=wbm-4-16794 energy=-13.691 dataset=MatBench pbc="T T T" -La 4.64752852 3.28639468 8.05193462 -Tl 1.55248377 1.09343379 2.68168591 -In 1.55094902 4.38088219 8.05407009 -In 3.10097295 2.18964725 5.36952693 7 -Lattice="3.5607951544 0.001562051 1.3486965334 1.2758574342 5.1108940984 2.0135371655 -0.2060631969 0.14714357290000002 5.9276213084" Properties=species:S:1:pos:R:3 material_id=wbm-3-11581 energy=-65.058 dataset=MatBench pbc="T T T" +Lattice="3.5607951544 0.001562051 1.3486965334 1.2758574342 5.1108940984 2.0135371655 -0.2060631969 0.14714357290000002 5.9276213084" Properties=species:S:1:pos:R:3 material_id=wbm-3-11581 energy=-65.058 dataset=MatBench index=278 pbc="T T T" Hf 2.05525513 0.87552181 5.32699906 Hf 2.57372388 4.38392725 3.96315306 Re 1.41715517 3.57818612 7.02566221 @@ -58951,19 +17103,8 @@ Re 3.21598945 1.68232475 2.26460434 Ge 0.88159092 1.87214493 3.05109383 Ge 3.75077047 3.38651469 6.23861886 C -0.00271686 0.00017956 -0.00056633 -9 -Lattice="4.2017187647 -0.001244967 -0.0003447366 -0.0015333122 5.8196679478 -3.3139666359 -0.0005871368 0.016397557400000002 6.6564162474" Properties=species:S:1:pos:R:3 material_id=wbm-4-3275 energy=-56.177 dataset=MatBench pbc="T T T" -Er 2.09715338 3.41323045 -1.94870786 -Er 2.09744456 2.41126610 1.37572104 -Er 2.09774749 0.00980696 3.90823853 -As 2.10235576 -0.00141065 0.00320865 -As -0.00198568 1.93198397 3.34139835 -As -0.00230217 3.90802476 0.00744360 -Pt 0.00396781 0.01118333 1.63654827 -Pt 0.00111020 4.34341007 2.51317615 -Pt 0.00158483 1.47821156 -0.81036734 8 -Lattice="4.3293803576 -0.052092493000000004 2.2106215991 1.5152682811 3.9412737101 2.4309070094000003 0.0854750163 -0.16342797050000002 5.1483326054" Properties=species:S:1:pos:R:3 material_id=wbm-4-10789 energy=-38.002 dataset=MatBench pbc="T T T" +Lattice="4.3293803576 -0.052092493000000004 2.2106215991 1.5152682811 3.9412737101 2.4309070094000003 0.0854750163 -0.16342797050000002 5.1483326054" Properties=species:S:1:pos:R:3 material_id=wbm-4-10789 energy=-38.002 dataset=MatBench index=279 pbc="T T T" Mn -0.00020858 0.00039389 -0.00037280 Cu 2.96584394 1.86277297 4.89456837 F 3.51673236 0.19557585 5.85597090 @@ -58973,21 +17114,21 @@ F 3.08651202 0.81480937 3.17564012 F 2.41288610 3.53080221 3.93311508 F 1.02879570 1.36135230 5.01715930 5 -Lattice="4.1268300061 0.00021917870000000002 0.0004745937 -2.0632249978 3.5703108831 0.0006820108 0.0007266091000000001 0.0016591537 7.086578235" Properties=species:S:1:pos:R:3 material_id=wbm-1-8584 energy=-27.875 dataset=MatBench pbc="T T T" +Lattice="4.1268300061 0.00021917870000000002 0.0004745937 -2.0632249978 3.5703108831 0.0006820108 0.0007266091000000001 0.0016591537 7.086578235" Properties=species:S:1:pos:R:3 material_id=wbm-1-8584 energy=-27.875 dataset=MatBench index=280 pbc="T T T" Ca -0.00017326 -0.00042669 0.00040657 Fe 0.00065098 2.38268829 4.43895376 Fe 2.06372799 1.19048682 2.64834840 Sb 2.06436730 1.19253515 5.09438384 Sb 0.00009023 2.37909488 1.99337710 5 -Lattice="3.7806815019 -5.7272700000000005e-05 1.1563440793 1.3717895883 6.1818870347 2.2719422062 0.008802484400000001 0.0513621198 6.7250346712999995" Properties=species:S:1:pos:R:3 material_id=wbm-1-22571 energy=-15.72 dataset=MatBench pbc="T T T" +Lattice="3.7806815019 -5.7272700000000005e-05 1.1563440793 1.3717895883 6.1818870347 2.2719422062 0.008802484400000001 0.0513621198 6.7250346712999995" Properties=species:S:1:pos:R:3 material_id=wbm-1-22571 energy=-15.72 dataset=MatBench index=281 pbc="T T T" K 1.17740897 1.85175303 2.90706568 K 3.98232143 4.37992421 7.24538516 Cu 0.00079680 0.00143473 0.00341149 Te 2.20877319 1.44114182 6.29468748 Te 2.95324675 4.79212998 3.85609210 12 -Lattice="4.7720956817 -0.0007623010000000001 0.00024450300000000003 0.0011041043 6.3231224937 0.0003949491 0.0003588606 0.0004168613 6.8655752237000005" Properties=species:S:1:pos:R:3 material_id=wbm-1-35967 energy=-53.527 dataset=MatBench pbc="T T T" +Lattice="4.7720956817 -0.0007623010000000001 0.00024450300000000003 0.0011041043 6.3231224937 0.0003949491 0.0003588606 0.0004168613 6.8655752237000005" Properties=species:S:1:pos:R:3 material_id=wbm-1-35967 energy=-53.527 dataset=MatBench index=282 pbc="T T T" Ni 0.00217781 1.58253186 0.95020673 Ni 0.00248585 4.74412313 5.91596689 Ni 2.38833353 4.74088804 2.48226044 @@ -59001,7 +17142,7 @@ Se 3.45994022 0.40483145 6.16545591 Se 3.69626767 3.56548384 4.13487294 Se 3.69802146 0.40299972 2.73142865 10 -Lattice="4.8704358997 -0.0080093214 2.6279783585 1.5866001092 4.4920546919 2.7703560034 0.0866552827 -0.1475237851 5.5472059704" Properties=species:S:1:pos:R:3 material_id=wbm-4-26515 energy=-67.346 dataset=MatBench pbc="T T T" +Lattice="4.8704358997 -0.0080093214 2.6279783585 1.5866001092 4.4920546919 2.7703560034 0.0866552827 -0.1475237851 5.5472059704" Properties=species:S:1:pos:R:3 material_id=wbm-4-26515 energy=-67.346 dataset=MatBench index=283 pbc="T T T" Sr 4.90398652 3.24334966 8.23661040 Sr 1.64051149 1.09157508 2.70861484 Cr 1.67150137 4.34396918 8.31887745 @@ -59013,4055 +17154,27105 @@ O 5.06630726 3.13148987 5.31569603 O 3.99184342 0.75732488 4.19006508 O 3.92573955 1.04681338 7.04919840 6 -Lattice="3.3822429358 -0.0001189969 -0.9096827251 -0.49634129870000004 6.5031415073000005 -1.849862837 0.1010587169 -0.1205409638 7.1361875453" Properties=species:S:1:pos:R:3 material_id=wbm-2-37236 energy=-23.481 dataset=MatBench pbc="T T T" -Cs 0.22517607 2.16822425 0.85749178 -Cs 2.75845618 4.21721069 3.52433610 -In 1.82082054 5.53879733 0.02750494 -In 1.16765230 0.84334501 4.34548476 -O 2.50091893 1.12630176 2.56272784 -O 0.48785705 5.25356562 1.81238052 +Lattice="3.3822429358 -0.0001189969 -0.9096827251 -0.49634129870000004 6.5031415073000005 -1.849862837 0.1010587169 -0.1205409638 7.1361875453" Properties=species:S:1:pos:R:3 material_id=wbm-2-37236 energy=-23.481 dataset=MatBench index=284 pbc="T T T" +Cs 0.22517607 2.16822425 0.85749178 +Cs 2.75845618 4.21721069 3.52433610 +In 1.82082054 5.53879733 0.02750494 +In 1.16765230 0.84334501 4.34548476 +O 2.50091893 1.12630176 2.56272784 +O 0.48785705 5.25356562 1.81238052 +12 +Lattice="3.9676850303 0.0003565949 9.16302e-05 0.0006727864 8.4997944906 -4.1741219387 0.0002499642 -0.142420028 10.5019435091" Properties=species:S:1:pos:R:3 material_id=wbm-4-37929 energy=-55.774 dataset=MatBench index=285 pbc="T T T" +Rb 2.97283766 2.02150339 1.63483743 +Rb 0.99118833 6.32960553 4.68357870 +Ti 0.99365996 2.33455304 7.40719453 +Ti 2.97504903 6.02218565 -1.07873862 +Te 0.99287949 1.90230027 4.72830885 +Te 2.97663112 0.81445432 8.60328837 +Te 2.97419047 4.30674196 6.97370765 +Te 2.98065782 6.45990832 1.59665965 +Te 0.99013049 4.04773872 -0.64275187 +Te 0.99011847 7.53987860 -2.27419439 +Pd 0.99698814 7.68548577 0.35962457 +Pd 2.97731569 0.68202222 5.97596856 +8 +Lattice="4.5950109412 0.0061248451 -1.76968e-05 -2.31121654 5.3951622708 -0.0010154748 -2.9283500000000002e-05 -0.0014257739 7.6111806401" Properties=species:S:1:pos:R:3 material_id=wbm-2-49366 energy=-29.504 dataset=MatBench index=286 pbc="T T T" +Sr 2.29362891 0.71879188 1.90293975 +Sr -0.01116834 4.68072376 5.70787894 +In -0.00407051 1.57235396 4.21273577 +In 2.28843738 3.82651341 3.39635385 +In -0.00361150 1.57257120 7.20344504 +In 2.28839294 3.82840319 0.40766662 +Pd 2.29155115 2.31032893 5.70743527 +Pd -0.00809955 3.08975903 1.90213464 +7 +Lattice="4.2997323682 -0.0003539808 2.4079753479 2.1551034595 4.4405960024 1.1958895624 -0.0195630106 0.0045681741 5.077109319" Properties=species:S:1:pos:R:3 material_id=wbm-2-50685 energy=-40.146 dataset=MatBench index=287 pbc="T T T" +Mn -0.00445023 0.00112231 -0.00295313 +V 4.29214622 2.22125481 4.94393539 +V 2.14315912 2.22144812 3.73995275 +Ga 2.15252858 1.81251021 1.20181911 +Ga 4.28413683 2.63460200 7.48091395 +Ga 5.17083315 4.44201732 5.89815626 +Ga 1.26746478 0.00147582 2.78109838 +8 +Lattice="4.5974249876 0.001590849 2.6630545356 1.5300800369 4.33585118 2.6630193074 -0.0028428469000000003 -0.0020552606 5.3093415726" Properties=species:S:1:pos:R:3 material_id=wbm-4-11196 energy=-48.463 dataset=MatBench index=288 pbc="T T T" +V 3.06279200 2.16745180 5.31683180 +Cr -0.00004873 -0.00041729 -0.00120995 +F 2.29351484 3.25592129 3.98602714 +F 3.83285288 1.08103935 3.98688199 +F 2.29224849 3.25359580 6.64954621 +F 3.82994602 1.08041020 6.64909180 +F 1.52477100 1.07950128 5.31432758 +F 4.60024114 3.25635124 5.32245737 +8 +Lattice="4.7782297383 -0.0004877985 0.0005648924 -2.3897972731 3.4407129919 -2.3001862836 0.0005463468 -0.032049981400000004 4.9158266745" Properties=species:S:1:pos:R:3 material_id=wbm-1-42868 energy=-50.073 dataset=MatBench index=289 pbc="T T T" +W 2.38749074 3.38609108 2.58400713 +S -0.00054713 3.40235736 0.12831419 +O 0.47010276 1.81681854 0.04146689 +O -0.86612010 3.05899801 1.49020418 +O -1.33710833 3.06524423 -0.79386173 +O 3.72676560 0.29665436 3.33590731 +O 3.25606270 0.30064964 1.05488025 +O 1.91885469 1.54442495 2.50386348 +9 +Lattice="4.2543161754 -0.00020867650000000001 2.4567727219 1.4180319419 4.0114921365 2.4565591674 0.0002046254 -0.0001168511 4.9131910232" Properties=species:S:1:pos:R:3 material_id=wbm-2-21546 energy=-29.675 dataset=MatBench index=290 pbc="T T T" +Cd 4.25519306 3.01048752 7.36416780 +Cd 1.41770935 1.00878355 2.45182710 +H 2.10730039 3.03417702 6.16933011 +H 4.28901339 3.03529992 4.91269405 +H 3.56423295 0.97525513 6.17847112 +H 3.56154154 0.97580704 3.65247938 +H 1.38216943 0.97883647 4.91521712 +H 2.11044568 3.02954739 3.65882902 +Ir 0.00260521 -0.00352762 0.00307594 +6 +Lattice="4.9212515768 0.038208404200000004 1.7607211806 2.3890250982 2.8499251624 1.3059403913 1.3035440826 -0.1454599279 5.9117468747" Properties=species:S:1:pos:R:3 material_id=wbm-4-25590 energy=-39.476 dataset=MatBench index=291 pbc="T T T" +Ca 3.59808169 1.28643033 4.14414604 +Si -0.24585252 -0.46994005 -0.13780422 +O 5.33189863 2.66088221 2.93683166 +O 3.85789557 0.65855499 6.53922113 +O 1.63469445 0.12296382 4.47996713 +O 7.35783422 2.59779266 4.48365969 +10 +Lattice="4.3663765773 -0.0005244036 2.001800311 1.724047793 4.0103440693 2.0014479825 -0.0092767304 -0.0066201274 5.7845646628" Properties=species:S:1:pos:R:3 material_id=wbm-2-5202 energy=-69.074 dataset=MatBench index=292 pbc="T T T" +Sn 3.04024991 2.00229363 4.89430023 +B 4.57580137 3.01255120 7.30747241 +B 1.50511719 0.99142298 2.47924852 +Pd 6.09056042 4.00889062 4.00324254 +O 1.00872613 1.88692698 5.32598064 +O 3.32962234 2.96334342 6.71479031 +O 2.77602640 3.82247053 3.92344038 +O 5.07147217 2.11652076 4.46377548 +O 2.74974840 1.03797453 3.07551671 +O 3.30784684 0.18154213 5.86035737 +10 +Lattice="5.3154227426 -0.0009313074000000001 3.0688807115 1.7702751308 5.0101625921 3.0700130264 0.0015211324 0.0024622396 6.1351288155" Properties=species:S:1:pos:R:3 material_id=wbm-3-32751 energy=-27.889 dataset=MatBench index=293 pbc="T T T" +Cs 1.76554018 1.25919871 3.06798338 +Cs 5.31350973 3.76258467 9.20921710 +K -0.00125456 0.00162950 0.00326638 +Ge 3.54651585 2.50554247 6.13826224 +H 2.84392226 3.49844403 7.35700033 +H 4.24978969 1.50696688 7.35166997 +H 2.83948813 3.50001598 4.91988473 +H 2.13951502 1.51014686 6.13537320 +H 4.95074203 3.49717685 6.13344475 +H 4.24471714 1.51091488 4.91699940 +8 +Lattice="4.0844527906 -0.0001361327 -0.0001654176 -2.0423442788 3.5368052998 -0.0002391258 -0.00032644710000000003 -0.0007350442 8.5282090286" Properties=species:S:1:pos:R:3 material_id=wbm-1-27104 energy=-34.804 dataset=MatBench index=294 pbc="T T T" +Mg 2.04160701 1.17972778 3.54269339 +Mg -0.00035057 2.35806851 7.80715562 +Mg -0.00060780 2.35809105 4.98454177 +Mg 2.04196436 1.18010825 0.71980474 +Fe -0.00018457 2.35713195 2.13261840 +Fe 2.04218872 1.17697019 6.39633722 +Si 0.00048889 -0.00069961 2.13199576 +Si -0.00008632 -0.00233081 6.39647560 +6 +Lattice="2.6542361844 -8.5e-06 0.0001742285 -0.0001762447 4.3409051879 -2.5057809226 0.0003250524 0.0002685758 5.0120270415" Properties=species:S:1:pos:R:3 material_id=wbm-5-2208 energy=-36.631 dataset=MatBench index=295 pbc="T T T" +Zn 0.00036279 0.00250112 0.00084286 +Co 1.32690201 2.17182525 1.25429630 +Co 1.32700763 2.17015799 -1.25367488 +Co 1.32729152 -0.00101395 2.50532051 +B -0.00001593 2.89288792 -0.00026183 +B 0.00010387 1.44597644 2.50623063 +8 +Lattice="5.1937023642 -0.0009994362 0.00047531680000000004 -0.0009989898 5.19264733 -0.0004060226 0.0004747997 -0.0004064106 5.1927639816" Properties=species:S:1:pos:R:3 material_id=wbm-3-4758 energy=-37.697 dataset=MatBench index=296 pbc="T T T" +Al -0.00053164 -0.00053124 -0.00021176 +Ni -0.00074127 2.60072638 -0.00052832 +Ni 0.00126505 -0.00095292 2.59754528 +Ni 2.59782342 -0.00210924 0.00040305 +Se 1.43965136 1.44026124 1.43932740 +Se 3.75123267 3.75073099 1.44216838 +Se 1.44166223 3.75028299 3.75121599 +Se 3.75258363 1.43969551 3.75216318 +8 +Lattice="5.7368552982 0.1386125781 -2.3998596734 -3.3217685752 5.1137295131 -1.2174401 -0.0137893502 -0.1357202711 6.222770252" Properties=species:S:1:pos:R:3 material_id=wbm-1-50179 energy=-33.632 dataset=MatBench index=297 pbc="T T T" +Sr 0.00039338 -0.00171379 0.00258325 +Ag 2.23502167 0.93386200 2.84789059 +Ag 0.16558046 4.17999145 -0.24460009 +Sn -1.66670189 2.49025354 2.50166810 +S 5.33239327 0.67612145 0.73506927 +S -1.75150077 2.67825862 0.09976140 +S 1.81946932 2.43879699 0.94641566 +S -0.59854226 4.44329981 3.43028835 +6 +Lattice="4.7592960997 -0.0601954846 2.0717255551 1.7983581014 2.8787486038 2.4967463193 -0.0638497987 0.3804141042 6.7541799301" Properties=species:S:1:pos:R:3 material_id=wbm-3-52476 energy=-34.551 dataset=MatBench index=298 pbc="T T T" +Ba 0.00104081 -0.00091477 -0.00079873 +Sr 3.24796327 1.60188545 5.66143635 +O 4.23232234 2.13182091 3.36968137 +O 2.26003460 1.06513758 7.95532074 +O 0.86621418 0.96570889 4.29290639 +O 5.62693578 2.23377996 7.02808341 +12 +Lattice="4.9807645856 -0.0006067849000000001 -0.0006661242 -2.4909078004 4.3142542082 0.0005432002 -0.0009049272 0.0003286555 6.6765406202" Properties=species:S:1:pos:R:3 material_id=wbm-1-4860 energy=-90.201 dataset=MatBench index=299 pbc="T T T" +Ca 0.00142076 -0.00121124 3.33491582 +Ca 0.00819213 -0.00960494 -0.00091921 +Mn 2.50060080 0.00570489 1.52682901 +Mn -1.24264833 2.14387872 1.52555603 +Mn 2.48655764 1.44437655 3.34312456 +Mn -0.00435244 2.87960958 3.33767021 +Mn 1.23593976 2.15946233 1.52599911 +Mn -1.24025551 2.14347842 5.15203348 +Mn 2.49811926 0.00694483 5.14880792 +Mn 1.23155306 2.15888082 5.15099829 +B -0.00471258 2.88283633 0.00043889 +B 2.48494045 1.44171235 -0.00151307 +4 +Lattice="4.2178540227 0.0007012659 2.4353735947 1.4061105374 3.9776226262 2.4362316949 -0.0003181726 0.0008256902 4.8712984385" Properties=species:S:1:pos:R:3 material_id=wbm-1-32569 energy=-8.546 dataset=MatBench index=300 pbc="T T T" +Na -0.00008064 -0.00027891 -0.00094298 +Na 2.81194030 1.98944603 4.87162359 +Hg 1.40533438 0.99563078 2.43675764 +Pd 4.21826428 2.98393044 7.30691735 +4 +Lattice="3.6617268886 -0.0010434097 2.1120462981 1.2198725182 3.4494407263 2.1119185524 -0.0008268996000000001 -0.0007410103000000001 4.2255244749" Properties=species:S:1:pos:R:3 material_id=wbm-2-42154 energy=-18.913 dataset=MatBench index=301 pbc="T T T" +Ni 3.66249022 2.58627221 6.33551930 +Pt 1.22046623 0.86236614 2.11065897 +S 2.43893524 1.72373803 4.22529975 +S 1.21830292 3.44781126 6.34019898 +20 +Lattice="4.9302932127 -0.0012638526 0.0006008383 -0.0012840627000000001 5.0374112948 -0.0002502933 0.0010018925 -0.0003456256 7.2229228016" Properties=species:S:1:pos:R:3 material_id=wbm-1-39324 energy=-105.253 dataset=MatBench index=302 pbc="T T T" +Ga 4.92319845 0.15898191 1.57584887 +Ga 2.45728823 2.35782275 5.18685563 +Ga 2.47203281 2.67775586 1.57338469 +Ga 0.00581293 4.87798103 5.18444757 +Ni 2.46274616 -0.16757961 -0.02628495 +Ni 0.00081241 2.35118780 -0.02749225 +Ni -0.00189187 2.68541890 3.58486015 +Ni 2.46685766 0.16672603 3.58488209 +O 0.63916561 2.05774857 1.81643296 +O 3.10550730 0.45994676 5.42841996 +O 1.82435210 4.57727589 1.81637880 +O 4.28961466 2.97772480 5.42864502 +O 3.46195752 1.29416175 0.63913060 +O 0.75277820 0.58941595 6.83083907 +O 4.17864966 4.44588466 3.22120541 +O 1.46900392 3.74103039 4.25070887 +O 1.71431971 3.10840362 6.83253870 +O 3.93363982 3.81261334 0.64030538 +O 0.99704318 1.22271522 4.24949192 +O 3.21721096 1.92700056 3.21886142 +4 +Lattice="3.7906061832 0.0008976349 -0.0008846297000000001 0.0009683968 3.9992906022 -0.0002020046 -0.0009548168 -0.0002020131 3.9997172396" Properties=species:S:1:pos:R:3 material_id=wbm-5-5856 energy=-26.402 dataset=MatBench index=303 pbc="T T T" +Hf -0.00041121 0.00087842 -0.00040184 +Cu 0.00034096 1.99948372 1.99998879 +Pd 1.89473354 -0.00013705 1.99955820 +Pd 1.89595647 1.99976113 -0.00051456 +8 +Lattice="3.1460152525 0.00046270860000000003 -0.5670322522 0.0007572249 4.4627823717 0.0004683277 -0.0629490922 0.0009188153 8.6301359777" Properties=species:S:1:pos:R:3 material_id=wbm-4-22595 energy=-72.575 dataset=MatBench index=304 pbc="T T T" +Hf 1.89623092 1.11620075 1.51111225 +Hf 1.18872561 3.34678965 6.55486924 +Hf 2.44223819 1.11486387 4.52638725 +Hf 0.63794696 3.34709078 3.53747793 +Au 0.13771406 3.34870398 0.76092168 +Au 2.94785452 1.11819052 7.30133115 +N 2.48050489 3.34808548 4.72651723 +N 0.60407838 1.11673055 3.33567148 +5 +Lattice="4.121637634 -0.0009690703 0.6440012904 1.9863239441 3.5799257265 0.7934732253 -0.106742239 -0.0892918349 12.2924204002" Properties=species:S:1:pos:R:3 material_id=wbm-5-20127 energy=-16.825 dataset=MatBench index=305 pbc="T T T" +Ca 3.77548059 2.13017040 2.85836318 +Ca 2.22632233 1.35881199 10.87245637 +Si -0.00070403 0.00113551 0.00001700 +I 1.45387535 0.69142459 4.20259230 +I 4.54745870 2.79791159 9.52650013 +12 +Lattice="4.0372723417 -0.000432229 9.68061e-05 -0.00040818390000000004 3.9427675675 0.6516039352 0.0002928602 0.005652537 12.2142043745" Properties=species:S:1:pos:R:3 material_id=wbm-4-35435 energy=-79.654 dataset=MatBench index=306 pbc="T T T" +Y 2.01407940 1.97374194 0.32432801 +Y -0.00006215 0.72989828 7.82903373 +Y 0.00015267 3.21818046 5.03742644 +Co 2.02078452 2.47469958 9.52936362 +Co 2.02272389 1.47433521 3.33670477 +Si 2.01694692 2.84330625 7.29711360 +Si 2.01784736 1.10372260 5.57062423 +Si 0.00090442 2.32278640 10.43359658 +Si -0.00386387 0.00227761 0.00509492 +Si 0.00240096 1.62041992 2.42875666 +Si 2.01884097 3.59461566 2.75813084 +Si 2.01891740 0.35398758 10.10500896 +8 +Lattice="3.7832188511 0.0029601058 0.0006659928000000001 -1.8921893251 5.3681625294 0.0024363102 0.0012242283 0.0035561815 7.6449075403" Properties=species:S:1:pos:R:3 material_id=wbm-3-21701 energy=-42.541 dataset=MatBench index=307 pbc="T T T" +Zr -0.00069007 0.48303298 5.73355445 +Zr 1.89085256 4.89000793 1.91616976 +Cu 1.89163461 2.75912935 5.73614238 +Cu 0.00230807 2.61792864 1.91064908 +Sn -0.00030714 3.93806841 7.28323200 +Sn -0.00068601 3.93204373 4.18719565 +Sn 1.89318307 1.43797590 0.36478366 +Sn 1.89271995 1.44052835 3.46031237 +4 +Lattice="3.4716768297 0.0001377479 1.7902268429000001 0.8438210960000001 3.4514221034 2.6246349385 -0.079840799 0.105942218 4.4153934438" Properties=species:S:1:pos:R:3 material_id=wbm-4-24911 energy=-18.49 dataset=MatBench index=308 pbc="T T T" +Zn 3.17686942 2.66853094 6.62276841 +Ni 1.05915798 0.88931860 2.20715739 +Pd 2.11762344 1.77857201 4.41526223 +Pd 0.76382828 3.55719233 7.04022331 +12 +Lattice="6.5307081232 -0.0053442121000000006 -0.0014168540000000002 -0.0049128911 6.2110434886 -3.3391790226999998 -0.0010368385 -0.5940482324 7.0274103303" Properties=species:S:1:pos:R:3 material_id=wbm-3-50858 energy=-51.77 dataset=MatBench index=309 pbc="T T T" +Cs 1.81960861 2.51501440 4.25060881 +Cs 5.08868425 0.71147772 3.06705572 +Cs 5.08515823 3.09731900 -0.56606461 +Cs 1.81738103 4.89878159 0.61788010 +Ba 1.83390611 0.97190002 0.63697377 +Ba 5.09399865 4.64308219 3.04783180 +O 3.46394351 0.29253190 5.65001174 +O 6.73322331 0.31153715 5.66166717 +O 3.46878225 2.79803840 1.84305123 +O 0.19790666 2.81297117 1.85067282 +O 6.72824122 5.31287298 -1.96399208 +O 3.46194666 5.29976134 -1.97603411 +9 +Lattice="4.5164259438 -0.0030969195000000002 -0.0032469238 -0.0049451859 5.5959058128 3.2307434931 -0.0037622133 0.0043307456 6.4539811814" Properties=species:S:1:pos:R:3 material_id=wbm-4-10734 energy=-46.996 dataset=MatBench index=310 pbc="T T T" +K 2.28468713 3.72729699 6.45496508 +K 2.28681957 1.86641009 3.22392258 +Y 0.03495556 -0.00018055 -0.00105910 +F 3.37617781 4.02063614 4.13761912 +F 3.39673473 1.57715537 0.91414754 +F 1.09270384 1.63217277 5.51224627 +F 1.10345518 -0.00282453 1.87861795 +F 1.08585713 3.96445670 2.28509752 +F 3.37819184 0.00320035 4.63562860 +8 +Lattice="4.3707990756 0.0008163242000000001 -0.0006945486 -2.184055043 5.5461800451 0.0007266892 -0.0012584969 0.0005496914 7.3894263686" Properties=species:S:1:pos:R:3 material_id=wbm-4-39208 energy=-26.407 dataset=MatBench index=311 pbc="T T T" +Ba 2.19048981 5.01853632 1.84975770 +Ba -0.00278076 0.52817617 5.54369950 +Zn 0.00012725 3.46632011 4.16945094 +Zn 2.18571811 2.07877683 3.21804227 +Zn 0.00070837 3.46820359 6.91277998 +Zn 2.18525245 2.07989067 0.47423320 +Rh 2.18394819 3.16239806 5.54153790 +Rh -0.00152130 2.38788250 1.84833258 +10 +Lattice="3.3634879311 3.71546e-05 -0.7760326307000001 -1.9044214934 5.7086921252 -0.5765998122 -0.0087935355 -0.0028955986000000003 7.6221579692" Properties=species:S:1:pos:R:3 material_id=wbm-1-25713 energy=-40.976 dataset=MatBench index=312 pbc="T T T" +K 1.00163268 1.93530069 4.30177060 +K 0.45222357 3.76900449 1.96971002 +Li -0.24149135 3.54811744 6.61555665 +Li 1.69024988 2.15761631 -0.34668802 +Cd 1.14447140 5.22017733 4.94188268 +Cd 0.30517677 0.48556673 1.32943636 +O 2.14357999 1.59210121 1.61740106 +O -0.69330575 4.11573906 4.64997303 +O 1.63222167 4.11318852 -0.60270582 +O -0.18339578 1.59235079 6.87128467 +4 +Lattice="3.1186840605 0.00036258300000000004 0.8665171948 1.4391801334 2.76642054 0.8667359174 -0.0776883906 -0.0466497524 6.323626169" Properties=species:S:1:pos:R:3 material_id=wbm-3-43794 energy=-29.6 dataset=MatBench index=313 pbc="T T T" +Ba 0.00139427 -0.00106408 -0.00020781 +Ti 2.24206204 1.36624533 4.03029356 +N 3.47715673 2.10986885 5.61514667 +N 0.99965065 0.60514993 2.44008648 +7 +Lattice="3.964127746 0.0002259315 0.0003408248 0.0002258889 3.9621231680999998 0.00015055060000000002 0.0005890273 0.0002644591 6.6403383053" Properties=species:S:1:pos:R:3 material_id=wbm-1-61162 energy=-47.114 dataset=MatBench index=314 pbc="T T T" +Zn 1.98147222 1.97912601 -0.00207750 +Ir 0.00122891 1.98172448 1.77583770 +Ir 0.00126741 1.98238458 4.86683496 +Ir 1.98300666 -0.00229069 1.77516844 +Ir 1.98297966 -0.00199453 4.86494717 +Ir -0.00070008 0.00285600 0.00097590 +Se -0.00125177 0.00237894 3.31989614 +10 +Lattice="5.3415688509 -0.0101384542 -1.5524895119000002 -2.9661531973 4.4413987598 -1.5528697791 0.0046642260000000005 0.0082197698 5.6380701396" Properties=species:S:1:pos:R:3 material_id=wbm-2-15222 energy=-52.555 dataset=MatBench index=315 pbc="T T T" +Os 3.27247042 1.11807680 1.25715370 +Os 0.00570356 0.01091995 -0.00891336 +F 3.03160535 3.45726268 -1.67448533 +F 0.74318736 3.58495057 2.38500106 +F -0.79881588 1.32510942 1.23425601 +F 3.20139753 3.15164972 1.27448964 +F -0.52968796 1.18293932 4.05238597 +F 1.74019702 1.07747636 0.00666145 +F 0.49498668 3.71292245 -0.43478099 +F 2.09182261 1.11198694 2.69688151 +10 +Lattice="6.7219613441 -8.54356e-05 3.8809587072 2.2404528983 6.340591911 3.8811670823 -0.0005217843000000001 -0.0001137706 7.7628211845" Properties=species:S:1:pos:R:3 material_id=wbm-1-33267 energy=-29.327 dataset=MatBench index=316 pbc="T T T" +K 2.23961430 1.57854985 3.87628100 +K 6.72245217 4.74867191 11.63975993 +Na 0.00165744 -0.00223232 -0.00199492 +In 4.48149097 3.17090508 7.76296369 +Br 3.39502149 4.71167056 9.64574772 +Br 5.56819811 1.63261476 9.64688099 +Br 3.39337570 4.71369746 5.88511496 +Br 2.30594511 1.63437127 7.76357009 +Br 6.65517418 4.70912394 7.76539253 +Br 5.56558664 1.63439461 5.87854538 +8 +Lattice="4.3803146297 -0.018481410900000002 -0.9059857893000001 -0.1747435971 3.5530235528 -0.7335030687 -0.2278318903 0.19213227430000002 9.826279907" Properties=species:S:1:pos:R:3 material_id=wbm-4-3138 energy=-39.999 dataset=MatBench index=317 pbc="T T T" +In 0.17460035 0.24091453 2.29658962 +In 3.24025823 3.01227114 6.11038656 +As 0.97545784 1.03894677 5.96610508 +As 2.51303141 2.21741198 2.42495509 +As 0.93982091 2.49931131 -0.73731639 +As 2.69245403 0.68654050 -0.70914386 +Rh 0.54671622 2.45085222 3.92486354 +Rh 2.95366398 0.80104584 4.46418905 +6 +Lattice="4.3871258096 0.0005066132 0.0002647351 -2.1931241935 3.7992133054 0.000256927 0.0003403038 0.0005767404 5.6735870009" Properties=species:S:1:pos:R:3 material_id=wbm-5-13498 energy=-48.699 dataset=MatBench index=318 pbc="T T T" +Ta -0.00148171 0.00202453 0.00032371 +Ta -0.00026265 0.00106561 2.83697199 +Mn 2.19603081 1.26549520 4.25493267 +Mn 0.00019015 2.53261035 1.41702976 +Sn 2.19350293 1.26715850 1.41960951 +Sn 0.00087447 2.53252751 4.25614319 +8 +Lattice="4.0790175713 0.0001958568 0.0003926646 0.0005555491 6.1608710124 -0.0002356437 0.0006421791 -0.0002563671 6.632429261" Properties=species:S:1:pos:R:3 material_id=wbm-5-20230 energy=-33.027 dataset=MatBench index=319 pbc="T T T" +Ba 3.05769584 5.53633048 1.65886305 +Ba 1.01827387 0.62474971 4.97531849 +Cu 1.02073950 3.61187002 3.73636521 +Cu 3.06082154 2.54821455 2.89678822 +Cu 3.06031555 2.54873100 0.41920318 +Cu 1.02084090 3.61103500 6.21188567 +Si 1.02099211 2.40962566 1.65788465 +Si 3.06094124 3.75267942 4.97403662 +4 +Lattice="3.9899769518 0.0001914032 2.3036062402 1.3302188205 3.7618907906 2.3035264867 7.3759e-06 -9.24604e-05 4.6071997053" Properties=species:S:1:pos:R:3 material_id=wbm-1-33875 energy=-24.376 dataset=MatBench index=320 pbc="T T T" +Na 1.32995504 0.94027730 2.30350574 +Zr 3.99046948 2.82143244 6.90907189 +Pt -0.00030415 0.00047742 0.00081152 +Pt 2.66017372 1.88080121 4.60810950 +6 +Lattice="5.7688673054 -0.0008775769 -2.8517433991 -1.405433887 5.6023291377 -2.8466313449 -0.0076428609 -0.0031463952000000002 7.2561996761" Properties=species:S:1:pos:R:3 material_id=wbm-1-14270 energy=-15.83 dataset=MatBench index=321 pbc="T T T" +Cu 2.18143327 2.80061664 -2.84908038 +Sn 0.37911788 4.20165107 0.78237158 +I 2.82883927 3.47189018 2.03101955 +I 4.36819100 1.99302488 -1.80018433 +I 0.98096577 4.85917149 -1.92090463 +I 0.53907063 0.87093611 4.80343120 +9 +Lattice="4.5535846693 0.0002067983 2.6293269923 1.5179932623 4.2939577824 2.629337718 -0.00013131120000000002 0.00010512480000000001 5.2586612048" Properties=species:S:1:pos:R:3 material_id=wbm-3-9007 energy=-54.436 dataset=MatBench index=322 pbc="T T T" +In 1.51759116 1.07440433 2.63012738 +In 4.55512868 3.22111773 7.88761283 +Co 2.23621552 3.27762136 6.64442045 +Co 4.63517618 3.27954302 5.25875198 +Co 2.23613588 3.27897119 3.87275466 +Co 3.83569247 1.01521545 3.87218151 +Co 3.83432343 1.01580373 6.64507167 +Co 1.43498456 1.01482075 5.25938378 +B 3.03626193 2.14671610 5.25766763 +8 +Lattice="4.8752978118 -0.0003021622 2.8149356212 1.6249168095000002 4.5958530151 2.8147582256 0.00019652150000000002 -7.82974e-05 5.6295308502" Properties=species:S:1:pos:R:3 material_id=wbm-1-15965 energy=-50.304 dataset=MatBench index=323 pbc="T T T" +Mg 3.24949645 2.29812014 5.62869788 +Ta -0.00002310 -0.00007487 -0.00082401 +F 1.60503302 1.13509355 5.63090871 +F 4.89584152 3.46019315 5.63123473 +F 2.42649564 3.46194307 4.20440014 +F 4.07296777 1.13527377 7.05480308 +F 2.42813408 3.46037820 7.05392121 +F 4.07349359 1.13322690 4.20414470 +9 +Lattice="3.9573777687 0.0001645313 -3.11e-05 0.0002665192 5.7555509704 -3.322741796 -5.24647e-05 0.0001126899 6.6456787862999995" Properties=species:S:1:pos:R:3 material_id=wbm-1-3859 energy=-63.342 dataset=MatBench index=324 pbc="T T T" +Zr 1.97913351 3.40572148 -1.96675655 +Zr 1.97922694 2.35053147 1.35592531 +Zr 1.97950138 0.00149267 3.93273699 +As 1.97869391 -0.00067237 0.00133880 +As 0.00118128 1.91808058 3.32267425 +As 0.00172955 3.83773253 -0.00006299 +Pd -0.00084511 0.00043090 1.71945360 +Pd -0.00146680 4.26470973 2.46297426 +Pd -0.00175696 1.48929307 -0.85953488 +5 +Lattice="2.9223582474 -0.0002355991 -0.0022312798 0.0006839054 4.2284047812 -1.0647762208 -0.0057898091 -0.4012800845 7.241851481" Properties=species:S:1:pos:R:3 material_id=wbm-5-14288 energy=-39.105 dataset=MatBench index=325 pbc="T T T" +Nb 1.45509979 2.59223744 1.32431937 +Nb 1.45387538 1.23395165 4.85264153 +Rh -0.01031707 0.66761884 2.61454738 +Rh -0.00840058 3.15417693 3.56197214 +Pb 0.02188892 0.00602892 -0.00156112 +5 +Lattice="3.7967573713 -0.0003793726 1.7354951292 1.8876752173 4.6076319335 0.8901602146 -0.0054618352 -0.0017762930000000002 5.0334026451" Properties=species:S:1:pos:R:3 material_id=wbm-2-101 energy=-15.368 dataset=MatBench index=326 pbc="T T T" +Ag 1.50762204 1.86500992 1.72257543 +Ag 2.66060049 0.93489705 4.22110807 +Ag 3.01791484 3.66997393 3.43838036 +Ag 4.17103782 2.74230253 5.93652834 +Sn 0.00076631 -0.00123090 -0.00047623 +6 +Lattice="3.3065944706 0.0004992448 -0.0013511968 0.0006679854 4.3686614691 -0.0008852377 -0.0009608475000000001 -0.0016015915 9.0028794835" Properties=species:S:1:pos:R:3 material_id=wbm-3-65451 energy=-34.029 dataset=MatBench index=327 pbc="T T T" +Cr 3.30506406 2.18461275 8.41728707 +Cr 1.65371203 -0.00130656 0.58540013 +S 1.65446721 2.18370142 0.95876870 +S 3.30538567 -0.00063307 8.04165174 +I 1.65091023 2.18214477 6.20334665 +I 0.00165759 0.00141550 2.79611812 +4 +Lattice="3.6493668268 0.0001510594 2.1069868627 1.2166830834 3.4402707225 2.1068395665 0.00024286850000000001 -8.6717e-06 4.2135530698" Properties=species:S:1:pos:R:3 material_id=wbm-1-30077 energy=-22.376 dataset=MatBench index=328 pbc="T T T" +Mn 1.21732143 0.85938455 2.10694261 +Zn 3.64951365 2.58059900 6.32045302 +Pd -0.00029251 0.00009886 0.00028446 +Pd 2.43289660 1.72053726 4.21338916 +9 +Lattice="3.6169708975 0.0003771887 0.0001471866 0.0005275978 6.552458513 -3.7829692071 0.00030660130000000004 -0.0007224657000000001 7.5646871279" Properties=species:S:1:pos:R:3 material_id=wbm-1-36121 energy=-75.91 dataset=MatBench index=329 pbc="T T T" +Hf 1.80768957 4.97737709 2.87415871 +Hf 1.80962797 1.57535703 -0.90881792 +Hf 1.80852806 -0.00015466 1.81491114 +Hf 0.00058606 2.63007545 1.51776109 +Hf -0.00048185 3.92095672 -2.26274692 +Hf 0.00038516 -0.00015234 4.52951777 +Ni 0.00079941 -0.00076577 -0.00152919 +Te 1.80905898 4.36983762 -0.00042730 +Te 1.80873650 2.18361998 3.78269436 +8 +Lattice="3.254107312 -0.000507208 -0.001382259 -0.0005073282 3.2547117797 0.0008551757 -0.0027662478 0.0016530434 7.0372388466" Properties=species:S:1:pos:R:3 material_id=wbm-5-2831 energy=-72.524 dataset=MatBench index=330 pbc="T T T" +Ta 2.45114454 2.44344616 5.68840761 +Ta 0.81954451 0.82353898 1.34985220 +Co 2.44120435 0.81575840 3.51776643 +Co 0.81406981 2.44334449 3.51893403 +B 2.44043797 2.44402018 2.36480866 +B 0.81477587 0.81614320 4.67224911 +N 0.79613532 0.80753272 6.22286923 +N 2.42602257 2.42964631 0.81195978 +12 +Lattice="3.6422737638 0.0001804737 -0.0006391885 0.00025364500000000004 6.1769222518 -0.0013922694000000002 -0.0013927523 -0.0019231968000000001 7.1624354302" Properties=species:S:1:pos:R:3 material_id=wbm-1-55796 energy=-76.169 dataset=MatBench index=331 pbc="T T T" +Ti 0.91056455 3.24734041 2.31631880 +Ti 0.91119084 0.16075007 1.26323383 +Ti 2.73036637 6.01386984 5.89716317 +Ti 2.73144727 2.92609527 4.84411855 +Cu 0.91012306 3.97484150 6.71971100 +Cu 2.73069084 5.29195780 3.13724481 +Cu 0.90926854 0.88449363 4.02249638 +Cu 2.73103838 2.20367329 0.44148881 +Si 2.73300585 4.55530941 0.90055656 +Si 0.90862006 1.61915395 6.26082146 +Si 2.73073114 1.46653407 2.67862062 +Si 0.90976107 4.70706410 4.48064983 +5 +Lattice="4.1093811961 -0.0032696034 0.0350163088 0.0048173427 4.1105420718 0.0165301585 -0.0188979804 -0.0075143815 4.1108136522" Properties=species:S:1:pos:R:3 material_id=wbm-1-15212 energy=-19.821 dataset=MatBench index=332 pbc="T T T" +Tl 4.05780834 4.08677014 4.13006033 +Zn 1.99993229 2.04935936 2.07333063 +F 1.99315153 4.10511383 2.08520521 +F 4.05245779 2.05954794 2.10692480 +F 1.98383222 2.04862513 4.12953033 +8 +Lattice="5.086365701 -0.0003580387 0.0004467472 -0.0003580708 5.0866762709 -0.0018068758000000002 0.0004467896 -0.0018068256000000002 5.0866965162" Properties=species:S:1:pos:R:3 material_id=wbm-2-42970 energy=-47.832 dataset=MatBench index=333 pbc="T T T" +Cr -0.00039301 -0.00081713 0.00001530 +Ni 0.00011675 2.54350047 -0.00069768 +Ni 0.00168118 -0.00018203 2.54316608 +Ni 2.54225123 -0.00040272 0.00023568 +S 3.84570174 1.23811644 3.84628592 +S 1.24087954 3.84393561 3.84374738 +S 3.84493743 3.84566751 1.23990297 +S 1.24096120 1.24146036 1.24068530 +7 +Lattice="4.6562429081 0.0014538543 9.19241e-05 0.0014538764000000001 4.6556867023 -0.0007159988 0.0001394228 -0.0011116726 7.0810599685" Properties=species:S:1:pos:R:3 material_id=wbm-3-62173 energy=-37.896 dataset=MatBench index=334 pbc="T T T" +Ta -0.00987085 0.00548224 -0.01463602 +Sn -0.00000703 2.32643434 2.00571293 +Sn 0.00216202 2.32726205 5.07343008 +Sn 2.32980149 -0.00079152 2.00501442 +Sn 2.32993024 -0.00123429 5.07263938 +Sn 2.33155554 2.32703171 -0.00226003 +Rh 0.00332232 -0.00125291 3.56181306 +11 +Lattice="4.9475926525 -0.0006087254 0.0037566303 -2.4751148376 3.6998276351 -2.0288542753 0.0026012587 0.0662790682 5.8987014514" Properties=species:S:1:pos:R:3 material_id=wbm-3-7876 energy=-86.884 dataset=MatBench index=335 pbc="T T T" +Y 2.47597989 1.53503773 0.28675556 +Y 0.01085049 2.23067368 3.58514921 +Mg 2.47424345 0.03135307 2.95173567 +B 2.47313004 3.42784771 2.23097478 +B 0.00128537 0.33732013 1.64508367 +O 2.46470495 2.03009141 2.56095276 +O -1.26079776 3.32218067 -0.71556688 +O 1.21397519 0.44261176 4.58641455 +O 3.73820447 0.44973763 4.58463872 +O 1.26271400 3.31813940 -0.71031438 +O -0.00379778 1.73533202 1.31342417 +11 +Lattice="7.3104085071 0.00244488 -0.0030211637 -3.6530859738 6.3267796366 0.0038263532000000003 -0.0033619745 0.0029466095 7.7121271921" Properties=species:S:1:pos:R:3 material_id=wbm-3-6102 energy=-41.329 dataset=MatBench index=336 pbc="T T T" +Rb 3.65623208 2.11019840 4.68737095 +Rb -0.00348058 4.21756793 3.02685506 +As 0.00226329 4.21894741 7.01440414 +As 3.65292589 2.11770558 0.69638982 +Pb -0.00010099 0.00152118 0.00057764 +Se -0.47595562 2.17378827 5.88433476 +Se 2.01496623 4.82771447 5.89085803 +Se -1.53499575 5.65524529 5.89206090 +Se 4.12865307 4.15996077 1.82958257 +Se 1.64483575 1.50335054 1.82360154 +Se 5.18445949 0.67485587 1.81862655 +6 +Lattice="5.10335442 0.0007030695 0.0012267010000000002 0.0007018096000000001 5.1050527428 0.0040526472000000004 0.0016179741000000001 0.0066043632 9.6251784726" Properties=species:S:1:pos:R:3 material_id=wbm-3-76454 energy=-26.78 dataset=MatBench index=337 pbc="T T T" +Cs 1.27668101 1.27330887 6.15492217 +Cs 3.82928195 3.82836721 3.47432138 +Y 1.27795146 3.82982179 0.00149696 +Y 3.82666301 1.27961170 0.00009943 +Sb 3.82969914 3.84194464 7.88584812 +Sb 1.27512807 1.27742198 1.74950699 12 -Lattice="3.9676850303 0.0003565949 9.16302e-05 0.0006727864 8.4997944906 -4.1741219387 0.0002499642 -0.142420028 10.5019435091" Properties=species:S:1:pos:R:3 material_id=wbm-4-37929 energy=-55.774 dataset=MatBench pbc="T T T" -Rb 2.97283766 2.02150339 1.63483743 -Rb 0.99118833 6.32960553 4.68357870 -Ti 0.99365996 2.33455304 7.40719453 -Ti 2.97504903 6.02218565 -1.07873862 -Te 0.99287949 1.90230027 4.72830885 -Te 2.97663112 0.81445432 8.60328837 -Te 2.97419047 4.30674196 6.97370765 -Te 2.98065782 6.45990832 1.59665965 -Te 0.99013049 4.04773872 -0.64275187 -Te 0.99011847 7.53987860 -2.27419439 -Pd 0.99698814 7.68548577 0.35962457 -Pd 2.97731569 0.68202222 5.97596856 -8 -Lattice="4.5950109412 0.0061248451 -1.76968e-05 -2.31121654 5.3951622708 -0.0010154748 -2.9283500000000002e-05 -0.0014257739 7.6111806401" Properties=species:S:1:pos:R:3 material_id=wbm-2-49366 energy=-29.504 dataset=MatBench pbc="T T T" -Sr 2.29362891 0.71879188 1.90293975 -Sr -0.01116834 4.68072376 5.70787894 -In -0.00407051 1.57235396 4.21273577 -In 2.28843738 3.82651341 3.39635385 -In -0.00361150 1.57257120 7.20344504 -In 2.28839294 3.82840319 0.40766662 -Pd 2.29155115 2.31032893 5.70743527 -Pd -0.00809955 3.08975903 1.90213464 +Lattice="4.1391802715 0.0002181844 0.00038553670000000004 0.00041496510000000003 7.4032243769 -0.0035842127 0.0007190642 -0.0038529186 8.7271251891" Properties=species:S:1:pos:R:3 material_id=wbm-1-35556 energy=-53.859 dataset=MatBench index=338 pbc="T T T" +Sr 1.03494420 -0.07016451 6.97800901 +Sr 1.03658555 3.63379938 6.10894114 +Sr 3.10458076 3.76349664 2.61628803 +Sr 3.10558718 7.46733014 1.74233060 +Ni 3.10511201 2.90781325 8.54794669 +Ni 1.03424519 4.49532224 0.18188260 +Ni 3.10519664 6.61054407 4.53790105 +Ni 1.03458919 0.78853167 4.18741135 +Ge 3.10521515 1.51746280 4.86709420 +Ge 1.03543199 2.18413495 0.49823010 +Ge 1.03534941 5.88175706 3.85533506 +Ge 3.10504856 5.21751016 8.22218913 7 -Lattice="4.2997323682 -0.0003539808 2.4079753479 2.1551034595 4.4405960024 1.1958895624 -0.0195630106 0.0045681741 5.077109319" Properties=species:S:1:pos:R:3 material_id=wbm-2-50685 energy=-40.146 dataset=MatBench pbc="T T T" -Mn -0.00445023 0.00112231 -0.00295313 -V 4.29214622 2.22125481 4.94393539 -V 2.14315912 2.22144812 3.73995275 -Ga 2.15252858 1.81251021 1.20181911 -Ga 4.28413683 2.63460200 7.48091395 -Ga 5.17083315 4.44201732 5.89815626 -Ga 1.26746478 0.00147582 2.78109838 +Lattice="3.992086166 0.0006771279 0.0006544213000000001 0.0006772041000000001 3.9935887368 -0.0002229229 0.0014810717 -0.0005027227000000001 9.0178330561" Properties=species:S:1:pos:R:3 material_id=wbm-1-30458 energy=-37.73 dataset=MatBench index=339 pbc="T T T" +Ba -0.00043114 -0.00083481 1.82896719 +Ba 0.00157905 -0.00111984 7.18701316 +Ba 1.99938062 1.99750848 4.50989250 +Fe 1.99641471 1.99502389 -0.00018506 +N 1.99899835 1.99784394 7.33539274 +N 1.99697644 1.99911187 1.68224784 +O -0.00294805 -0.00050999 4.51103383 +11 +Lattice="6.5546177608 -0.0005554851 -2.31962272 -3.2778902091 5.6796096277 -2.3199068985 -0.0001437539 -0.0005973428 6.9584609815" Properties=species:S:1:pos:R:3 material_id=wbm-4-17358 energy=-49.743 dataset=MatBench index=340 pbc="T T T" +K -1.63876942 2.84200170 2.31788056 +K 3.27662649 -0.00132635 2.31831831 +K 1.64130177 2.83875345 -2.31812919 +Fe -2.60896937 4.51932784 -1.84525624 +Fe 0.66953016 1.15755207 0.47200557 +Fe 5.21660939 0.00029238 -1.84593733 +Fe -0.00180269 -0.00096430 5.53667670 +Pb -0.00241840 0.00225924 2.83738356 +Pb 1.94025011 3.36193358 1.37577744 +Pb -1.33740488 2.31790029 -0.94670522 +Pb 2.67479826 -0.00235948 -0.94522006 8 -Lattice="4.5974249876 0.001590849 2.6630545356 1.5300800369 4.33585118 2.6630193074 -0.0028428469000000003 -0.0020552606 5.3093415726" Properties=species:S:1:pos:R:3 material_id=wbm-4-11196 energy=-48.463 dataset=MatBench pbc="T T T" -V 3.06279200 2.16745180 5.31683180 -Cr -0.00004873 -0.00041729 -0.00120995 -F 2.29351484 3.25592129 3.98602714 -F 3.83285288 1.08103935 3.98688199 -F 2.29224849 3.25359580 6.64954621 -F 3.82994602 1.08041020 6.64909180 -F 1.52477100 1.07950128 5.31432758 -F 4.60024114 3.25635124 5.32245737 -12 -Lattice="4.0876678945 0.16283430640000002 0.002602203 0.2269916639 7.6793780987 -0.008042354600000001 0.0024986576000000003 -0.0058905672 8.2045080392" Properties=species:S:1:pos:R:3 material_id=wbm-4-8624 energy=-70.025 dataset=MatBench pbc="T T T" -La 3.20934442 4.09710386 1.45598199 -La 1.00047809 -0.09691224 5.56446958 -La 3.31835141 7.93527213 2.63733354 -La 1.10827062 3.73968365 6.74664964 -Cr 0.90795999 7.05900139 0.31443160 -Cr 3.40612477 0.78221468 7.88095944 -Cr 0.79924138 3.21173698 3.77355156 -Cr 3.51820417 4.62011454 4.41523639 -Ga 1.19539881 1.76648630 0.96344644 -Ga 3.00938758 2.23010797 5.05994474 -Ga 1.30764441 5.60432337 3.13823285 -Ga 3.12254367 6.06879852 7.24416934 +Lattice="4.5874398287 -0.0217034462 2.3779824014 1.6792125855000002 4.2499874974 2.3990245021 0.045757202600000005 0.0147089933 5.4893857976" Properties=species:S:1:pos:R:3 material_id=wbm-2-15885 energy=-37.19 dataset=MatBench index=341 pbc="T T T" +Mn 3.15638906 2.12160306 5.13310966 +Cd 0.00016487 -0.00064029 -0.00010814 +F 2.30382277 2.47080337 3.58160045 +F 2.17731154 0.61979161 5.33327378 +F 4.13523117 3.62338102 4.93292732 +F 4.40753168 1.18043176 4.23860283 +F 4.00886342 1.77256537 6.68467228 +F 1.90411907 3.06253985 6.02829631 8 -Lattice="4.7782297383 -0.0004877985 0.0005648924 -2.3897972731 3.4407129919 -2.3001862836 0.0005463468 -0.032049981400000004 4.9158266745" Properties=species:S:1:pos:R:3 material_id=wbm-1-42868 energy=-50.073 dataset=MatBench pbc="T T T" -W 2.38749074 3.38609108 2.58400713 -S -0.00054713 3.40235736 0.12831419 -O 0.47010276 1.81681854 0.04146689 -O -0.86612010 3.05899801 1.49020418 -O -1.33710833 3.06524423 -0.79386173 -O 3.72676560 0.29665436 3.33590731 -O 3.25606270 0.30064964 1.05488025 -O 1.91885469 1.54442495 2.50386348 -9 -Lattice="4.2543161754 -0.00020867650000000001 2.4567727219 1.4180319419 4.0114921365 2.4565591674 0.0002046254 -0.0001168511 4.9131910232" Properties=species:S:1:pos:R:3 material_id=wbm-2-21546 energy=-29.675 dataset=MatBench pbc="T T T" -Cd 4.25519306 3.01048752 7.36416780 -Cd 1.41770935 1.00878355 2.45182710 -H 2.10730039 3.03417702 6.16933011 -H 4.28901339 3.03529992 4.91269405 -H 3.56423295 0.97525513 6.17847112 -H 3.56154154 0.97580704 3.65247938 -H 1.38216943 0.97883647 4.91521712 -H 2.11044568 3.02954739 3.65882902 -Ir 0.00260521 -0.00352762 0.00307594 +Lattice="6.7164009974 0.2659145578 -1.8257712815 -3.8741765506 5.4941829683 -1.8263317775 -0.1302865035 -0.2647129031 6.971829261" Properties=species:S:1:pos:R:3 material_id=wbm-3-42785 energy=-34.616 dataset=MatBench index=342 pbc="T T T" +Cs -0.57956832 5.49004124 0.74371906 +Cs 4.71226087 2.88411241 0.75272701 +Mn 2.84416948 5.75772921 -3.65328719 +Sn 1.28422436 2.61976619 5.14285577 +Se 1.75683462 3.55412116 2.60859696 +Se 2.62290473 5.31419952 -1.43011555 +Se 2.10178485 0.45186009 -0.75606856 +Se -0.92243645 1.93432623 -0.75340239 +5 +Lattice="4.1178255677 -0.0001858479 -0.00017539280000000002 -0.00018585200000000002 4.1183002925 8.66008e-05 -0.0001753967 8.66054e-05 4.1181966913" Properties=species:S:1:pos:R:3 material_id=wbm-1-38276 energy=-27.436 dataset=MatBench index=343 pbc="T T T" +Ca 0.00028762 -0.00120206 0.00118303 +In 2.05887450 2.05928825 2.05921075 +O -0.00006846 2.05971493 2.05824860 +O 2.05876844 0.00022494 2.05864113 +O 2.05833437 2.05927552 -0.00012167 +10 +Lattice="3.8633115657 0.0024410831 0.0006644052 0.0040335822 6.9405939977 0.0005761346 0.0010873701 0.000576195 6.9392409349" Properties=species:S:1:pos:R:3 material_id=wbm-3-19465 energy=-31.874 dataset=MatBench index=344 pbc="T T T" +In 0.00027783 0.00001974 -0.00118444 +In 0.00038230 3.47062652 3.46916094 +In 1.93257427 1.15024148 4.61993649 +In 1.93356591 2.32241526 1.14903047 +In 1.93647830 4.62089827 5.79258718 +In 1.93678500 5.79580609 2.32148292 +Cu -0.00170028 0.88913306 2.58009644 +Cu 0.00155085 2.58193548 6.05015505 +Cu 0.00480348 4.36003690 0.89084677 +Cu 0.00494975 6.04903524 4.35839382 +11 +Lattice="4.2756949353 0.0009209219 0.4360717418 2.1164842063 3.7187783725 0.4351210225 0.1103862318 0.0587952032 20.0771410998" Properties=species:S:1:pos:R:3 material_id=wbm-1-3351 energy=-41.712 dataset=MatBench index=345 pbc="T T T" +Sn 0.00147930 0.00360500 0.00260219 +Sn 1.75234629 1.02068897 4.00526619 +Sn 4.75295860 2.76362271 16.94630053 +Te 0.67560705 0.38884678 14.53182795 +Te 5.82536312 3.38779490 6.41258091 +Te 1.24160609 0.71873532 9.01865216 +Te 5.26265063 3.06004880 11.92960736 +Te 2.42663074 1.40470930 18.53128915 +Te 4.07269517 2.36766926 2.41710275 +As 2.98651762 1.73378410 13.05922629 +As 3.51497223 2.04296735 7.88721387 6 -Lattice="4.9212515768 0.038208404200000004 1.7607211806 2.3890250982 2.8499251624 1.3059403913 1.3035440826 -0.1454599279 5.9117468747" Properties=species:S:1:pos:R:3 material_id=wbm-4-25590 energy=-39.476 dataset=MatBench pbc="T T T" -Ca 3.59808169 1.28643033 4.14414604 -Si -0.24585252 -0.46994005 -0.13780422 -O 5.33189863 2.66088221 2.93683166 -O 3.85789557 0.65855499 6.53922113 -O 1.63469445 0.12296382 4.47996713 -O 7.35783422 2.59779266 4.48365969 +Lattice="4.1391612557 -8.1762e-06 0.8680941607 1.9782410716 3.6364822365 0.8682280597 -0.0080812105 -0.004419925 10.4448050966" Properties=species:S:1:pos:R:3 material_id=wbm-3-33180 energy=-21.205 dataset=MatBench index=346 pbc="T T T" +Sr 5.42640867 3.22462481 5.08197279 +Sr 0.68221151 0.40512955 7.09727368 +H 4.92679155 2.92879463 7.46687158 +H 1.18363382 0.70432333 4.71547854 +Br 2.36783949 1.40829942 9.36071390 +Br 3.74107830 2.22499065 2.82107146 +12 +Lattice="3.8673573618 0.0014851111000000001 -0.0004573846 0.0029781882 7.7462614823 0.0003451463 -0.0009258005 -5.60509e-05 7.7113022387" Properties=species:S:1:pos:R:3 material_id=wbm-3-67340 energy=-68.565 dataset=MatBench index=347 pbc="T T T" +Sc 0.97050661 6.77768303 2.09169630 +Sc 0.96894178 2.90455173 2.09152116 +Sc 2.90021385 0.96890422 5.62037574 +Sc 2.90177714 4.84203483 5.62054836 +Se 2.90221234 6.77958802 7.71227668 +Se 0.96850910 4.84252169 -0.00163764 +Se 2.90065138 2.90645815 7.71210221 +Se 2.89985768 0.96905635 2.86078303 +Se 0.96698180 2.90531969 4.85007731 +Se 0.96694996 0.96938851 -0.00180962 +Se 2.90136631 4.84218621 2.86095562 +Se 0.96849054 6.77845087 4.85025090 +8 +Lattice="3.1727895108 -0.0002641087 -0.866727354 -0.2413854091 6.0222811945 -0.8825734603000001 0.1155535745 0.0274470645 6.6687485889" Properties=species:S:1:pos:R:3 material_id=wbm-1-36395 energy=-40.602 dataset=MatBench index=348 pbc="T T T" +Ag 2.24332387 4.86074627 1.96484290 +Ag 0.80824058 1.18829870 2.95148786 +Sn 1.58495053 0.00131203 -0.43600013 +Sn -0.11990986 3.01529407 -0.43746929 +O 2.80195406 5.01798344 4.02822329 +O 1.34964174 1.65782862 4.95099780 +O 1.69496056 4.39935760 -0.03311926 +O 0.24341363 1.01858028 0.89472977 +4 +Lattice="4.1421740776 0.0001878289 2.3923780158 1.3826678642 3.905430972 2.3895100614 -0.0002330888 -0.0002223507 4.7814836855" Properties=species:S:1:pos:R:3 material_id=wbm-5-17427 energy=-18.747 dataset=MatBench index=349 pbc="T T T" +Ba 1.38089299 0.97669223 2.39134755 +Rh 2.76310566 1.95476111 4.78099602 +Rh 5.52311144 3.90538439 9.56360902 +Au 4.14440791 2.92666512 7.17249355 10 -Lattice="4.3663765773 -0.0005244036 2.001800311 1.724047793 4.0103440693 2.0014479825 -0.0092767304 -0.0066201274 5.7845646628" Properties=species:S:1:pos:R:3 material_id=wbm-2-5202 energy=-69.074 dataset=MatBench pbc="T T T" -Sn 3.04024991 2.00229363 4.89430023 -B 4.57580137 3.01255120 7.30747241 -B 1.50511719 0.99142298 2.47924852 -Pd 6.09056042 4.00889062 4.00324254 -O 1.00872613 1.88692698 5.32598064 -O 3.32962234 2.96334342 6.71479031 -O 2.77602640 3.82247053 3.92344038 -O 5.07147217 2.11652076 4.46377548 -O 2.74974840 1.03797453 3.07551671 -O 3.30784684 0.18154213 5.86035737 +Lattice="4.8578096428 0.0006017868 2.803596302 1.6197631429000001 4.5793964692 2.8037246966 2.2401500000000002e-05 0.00017308850000000001 5.6071537817" Properties=species:S:1:pos:R:3 material_id=wbm-1-25075 energy=-46.95 dataset=MatBench index=350 pbc="T T T" +K 1.61993655 1.14457255 2.80252605 +K 4.85850677 3.43454638 8.41083151 +Li -0.00139186 0.00262262 -0.00305754 +Ga 3.23828324 2.29010916 5.60761222 +F 2.46111182 3.39046754 6.95565142 +F 4.01674247 1.18898539 6.95530947 +F 2.46123205 3.39094200 4.26031401 +F 1.68259455 1.18984286 5.60771373 +F 4.79566835 3.38965648 5.60804947 +F 4.01649436 1.18902604 4.26018606 +4 +Lattice="3.4836646068 0.0014613593 2.0106832202 1.1626599824000001 3.2838353525 2.0105778704 0.0001090472 -5.1886000000000004e-05 4.0211771156" Properties=species:S:1:pos:R:3 material_id=wbm-1-25113 energy=-21.77 dataset=MatBench index=351 pbc="T T T" +Li -0.00059739 0.00044743 -0.00085036 +Fe 1.16235211 0.82162267 2.00979751 +Fe 3.48593132 2.46344049 6.03340342 +Pd 2.32196442 1.64235665 4.02130673 10 -Lattice="5.3154227426 -0.0009313074000000001 3.0688807115 1.7702751308 5.0101625921 3.0700130264 0.0015211324 0.0024622396 6.1351288155" Properties=species:S:1:pos:R:3 material_id=wbm-3-32751 energy=-27.889 dataset=MatBench pbc="T T T" -Cs 1.76554018 1.25919871 3.06798338 -Cs 5.31350973 3.76258467 9.20921710 -K -0.00125456 0.00162950 0.00326638 -Ge 3.54651585 2.50554247 6.13826224 -H 2.84392226 3.49844403 7.35700033 -H 4.24978969 1.50696688 7.35166997 -H 2.83948813 3.50001598 4.91988473 -H 2.13951502 1.51014686 6.13537320 -H 4.95074203 3.49717685 6.13344475 -H 4.24471714 1.51091488 4.91699940 +Lattice="6.3640447051 0.00023394800000000002 3.6750810183000002 2.1207146968 6.0000485503 3.6753755877 -0.000667955 4.6184300000000004e-05 7.3477659229" Properties=species:S:1:pos:R:3 material_id=wbm-3-15069 energy=-35.572 dataset=MatBench index=352 pbc="T T T" +K 6.36529619 4.49082632 11.01980398 +K 2.12125782 1.49014431 3.67299493 +K 4.24782873 2.99770935 7.34547705 +Rh -0.00054395 0.00185934 0.00019855 +Cl 1.88935218 1.34676928 7.35149397 +Cl 3.06513122 4.66018030 9.38306832 +Cl 5.41541318 1.33934114 9.38360755 +Cl 5.41857115 1.34234195 5.31272018 +Cl 3.06482717 4.66635256 5.31873566 +Cl 6.59127783 4.66595453 7.35390119 8 -Lattice="4.0844527906 -0.0001361327 -0.0001654176 -2.0423442788 3.5368052998 -0.0002391258 -0.00032644710000000003 -0.0007350442 8.5282090286" Properties=species:S:1:pos:R:3 material_id=wbm-1-27104 energy=-34.804 dataset=MatBench pbc="T T T" -Mg 2.04160701 1.17972778 3.54269339 -Mg -0.00035057 2.35806851 7.80715562 -Mg -0.00060780 2.35809105 4.98454177 -Mg 2.04196436 1.18010825 0.71980474 -Fe -0.00018457 2.35713195 2.13261840 -Fe 2.04218872 1.17697019 6.39633722 -Si 0.00048889 -0.00069961 2.13199576 -Si -0.00008632 -0.00233081 6.39647560 +Lattice="4.502700813 -0.0003073097 -0.0002942622 -0.0003230927 4.7662388115 -0.0001791463 -0.0003498042 -0.00020270850000000002 5.4208091418" Properties=species:S:1:pos:R:3 material_id=wbm-2-39711 energy=-57.426 dataset=MatBench index=353 pbc="T T T" +Pd 3.37681085 3.98881247 -0.00682566 +Pd 1.12513733 0.77804667 5.42803133 +Pd 3.37639896 1.67636224 1.35524743 +Pd 1.12463383 3.08971129 4.06523470 +Pd 1.12502301 0.77809028 2.70445141 +Pd 3.37591050 3.98820438 2.71676955 +W 3.37748976 1.60669230 4.06404298 +W 1.12670744 3.15699555 1.35439121 6 -Lattice="2.6542361844 -8.5e-06 0.0001742285 -0.0001762447 4.3409051879 -2.5057809226 0.0003250524 0.0002685758 5.0120270415" Properties=species:S:1:pos:R:3 material_id=wbm-5-2208 energy=-36.631 dataset=MatBench pbc="T T T" -Zn 0.00036279 0.00250112 0.00084286 -Co 1.32690201 2.17182525 1.25429630 -Co 1.32700763 2.17015799 -1.25367488 -Co 1.32729152 -0.00101395 2.50532051 -B -0.00001593 2.89288792 -0.00026183 -B 0.00010387 1.44597644 2.50623063 -8 -Lattice="5.1937023642 -0.0009994362 0.00047531680000000004 -0.0009989898 5.19264733 -0.0004060226 0.0004747997 -0.0004064106 5.1927639816" Properties=species:S:1:pos:R:3 material_id=wbm-3-4758 energy=-37.697 dataset=MatBench pbc="T T T" -Al -0.00053164 -0.00053124 -0.00021176 -Ni -0.00074127 2.60072638 -0.00052832 -Ni 0.00126505 -0.00095292 2.59754528 -Ni 2.59782342 -0.00210924 0.00040305 -Se 1.43965136 1.44026124 1.43932740 -Se 3.75123267 3.75073099 1.44216838 -Se 1.44166223 3.75028299 3.75121599 -Se 3.75258363 1.43969551 3.75216318 -8 -Lattice="5.7368552982 0.1386125781 -2.3998596734 -3.3217685752 5.1137295131 -1.2174401 -0.0137893502 -0.1357202711 6.222770252" Properties=species:S:1:pos:R:3 material_id=wbm-1-50179 energy=-33.632 dataset=MatBench pbc="T T T" -Sr 0.00039338 -0.00171379 0.00258325 -Ag 2.23502167 0.93386200 2.84789059 -Ag 0.16558046 4.17999145 -0.24460009 -Sn -1.66670189 2.49025354 2.50166810 -S 5.33239327 0.67612145 0.73506927 -S -1.75150077 2.67825862 0.09976140 -S 1.81946932 2.43879699 0.94641566 -S -0.59854226 4.44329981 3.43028835 +Lattice="4.2214482546 0.00017502470000000002 0.0005678698 -0.000163666 4.5344037558 -2.61813507 0.000699809 -3.50534e-05 5.2362095677" Properties=species:S:1:pos:R:3 material_id=wbm-1-56850 energy=-38.674 dataset=MatBench index=354 pbc="T T T" +Sr 0.00031899 -0.00047286 -0.00194192 +Rh 2.11045850 2.26687524 -1.30723144 +Rh 0.00023077 1.51257893 2.61791727 +Rh 2.11075469 0.00023220 2.61912250 +Rh 0.00047147 3.02260286 -0.00060645 +Rh 2.11101024 2.26718356 1.30974086 +10 +Lattice="3.3601814761 -0.0045503847 -0.0229217095 0.0095448051 5.5262379075 -1.0056503427 -0.0553958655 1.0132566639 6.8801538155" Properties=species:S:1:pos:R:3 material_id=wbm-2-28786 energy=-74.682 dataset=MatBench index=355 pbc="T T T" +Ca 0.01854373 1.63993820 1.07888184 +Ca -0.06638485 4.92057563 4.79281245 +Fe 1.63135397 2.22246009 5.62819249 +Fe 1.68467490 4.32015261 0.22096324 +N 1.72496099 1.82339762 2.78472048 +N 1.58894889 4.68955496 3.07031185 +N 1.68496510 1.99212952 3.95236019 +N 1.68464117 2.76683206 -0.51833468 +N 1.62792108 4.52358893 1.90254042 +N 1.68246912 0.00426636 -0.00894614 +7 +Lattice="2.9350671809 4.83798e-05 -0.6931808788 -0.1681643108 2.9760688491 -0.7134172564 -0.019100441000000003 -0.021539961200000003 6.4896864003" Properties=species:S:1:pos:R:3 material_id=wbm-1-4631 energy=-56.333 dataset=MatBench index=356 pbc="T T T" +Co 2.24648233 2.41294967 2.94955044 +Co 0.50468639 0.53921620 2.13342979 +B 2.62467771 1.24541719 4.56711004 +B 0.12078842 1.70980735 0.51580219 +B 0.94874193 1.01737501 4.02318105 +B 1.80026043 1.93360385 1.06081718 +W 1.46530368 0.00538672 -0.34721634 6 -Lattice="4.7592960997 -0.0601954846 2.0717255551 1.7983581014 2.8787486038 2.4967463193 -0.0638497987 0.3804141042 6.7541799301" Properties=species:S:1:pos:R:3 material_id=wbm-3-52476 energy=-34.551 dataset=MatBench pbc="T T T" -Ba 0.00104081 -0.00091477 -0.00079873 -Sr 3.24796327 1.60188545 5.66143635 -O 4.23232234 2.13182091 3.36968137 -O 2.26003460 1.06513758 7.95532074 -O 0.86621418 0.96570889 4.29290639 -O 5.62693578 2.23377996 7.02808341 -12 -Lattice="4.9807645856 -0.0006067849000000001 -0.0006661242 -2.4909078004 4.3142542082 0.0005432002 -0.0009049272 0.0003286555 6.6765406202" Properties=species:S:1:pos:R:3 material_id=wbm-1-4860 energy=-90.201 dataset=MatBench pbc="T T T" -Ca 0.00142076 -0.00121124 3.33491582 -Ca 0.00819213 -0.00960494 -0.00091921 -Mn 2.50060080 0.00570489 1.52682901 -Mn -1.24264833 2.14387872 1.52555603 -Mn 2.48655764 1.44437655 3.34312456 -Mn -0.00435244 2.87960958 3.33767021 -Mn 1.23593976 2.15946233 1.52599911 -Mn -1.24025551 2.14347842 5.15203348 -Mn 2.49811926 0.00694483 5.14880792 -Mn 1.23155306 2.15888082 5.15099829 -B -0.00471258 2.88283633 0.00043889 -B 2.48494045 1.44171235 -0.00151307 -4 -Lattice="4.2178540227 0.0007012659 2.4353735947 1.4061105374 3.9776226262 2.4362316949 -0.0003181726 0.0008256902 4.8712984385" Properties=species:S:1:pos:R:3 material_id=wbm-1-32569 energy=-8.546 dataset=MatBench pbc="T T T" -Na -0.00008064 -0.00027891 -0.00094298 -Na 2.81194030 1.98944603 4.87162359 -Hg 1.40533438 0.99563078 2.43675764 -Pd 4.21826428 2.98393044 7.30691735 +Lattice="3.863921346 0.0006175060000000001 0.0006565292000000001 -1.9314258658 3.3462951507 -0.00021127720000000002 0.0019653355 0.0004058 11.4604162664" Properties=species:S:1:pos:R:3 material_id=wbm-4-24563 energy=-37.87 dataset=MatBench index=357 pbc="T T T" +Hf -0.00014050 0.00052384 1.53015958 +Hf 0.00173486 -0.00075313 9.93142046 +Ni 1.93299298 1.11588346 0.04983971 +Ni 0.00284340 2.23173263 11.41058600 +I 0.00164078 2.23113607 3.59591711 +I 1.93181545 1.11651985 7.86421642 +9 +Lattice="4.5015947743 -0.00041213560000000004 0.0001265824 -0.0006962530000000001 6.4862662775 -3.7445758365 0.0002045608 -0.0007829833 7.4877867871" Properties=species:S:1:pos:R:3 material_id=wbm-1-9236 energy=-23.957 dataset=MatBench index=358 pbc="T T T" +Ca 2.25093564 6.48376109 0.57862273 +Ca 2.25001219 2.73971559 1.58361384 +Ca 2.24937011 3.73866977 5.32665990 +Zn 4.50126180 4.84630685 2.79739989 +Zn 4.50462671 1.64458308 -0.94845085 +Zn 4.50039679 6.48708907 -1.85129680 +Pb 2.24818149 0.00039675 -0.00007260 +Pb 0.00018041 2.16013715 3.74247833 +Pb 0.00034569 4.32547941 -0.00002362 +6 +Lattice="3.2420657229 -0.0004650429 -0.0118115102 -0.0072700332000000005 3.6283484538 -1.6794988868 0.0007565221000000001 0.0579902216 4.894794237" Properties=species:S:1:pos:R:3 material_id=wbm-3-36301 energy=-29.744 dataset=MatBench index=359 pbc="T T T" +Li 3.23335107 1.32884241 2.88513248 +Li 0.00192922 2.34597622 0.32389559 +Mg 1.61308623 3.62287372 -1.68338737 +O 0.00433023 0.52682489 1.14425467 +O 1.61697325 1.80837962 -0.84381700 +O 3.23264860 3.14933407 2.06444449 +5 +Lattice="4.1372201023 -0.0007309945000000001 -8.610760000000001e-05 -0.0007180398 4.7164064381 -1.504615105 -0.0006002197000000001 0.060562614800000004 8.3341937316" Properties=species:S:1:pos:R:3 material_id=wbm-5-3881 energy=-11.802 dataset=MatBench index=360 pbc="T T T" +Ba 2.06733377 2.89549219 0.93811700 +Ba 2.07042837 1.88030757 5.89355907 +Cd -0.00392749 0.98887742 3.09189853 +Cd -0.00052162 3.79227112 3.73447639 +Sn 0.00127055 -0.00374119 0.00102016 +11 +Lattice="4.1046894804 0.0007596187 0.6932017395000001 -0.117460773 4.0860168481 0.6999353822000001 0.0204687083 -0.012826237800000001 12.3603240747" Properties=species:S:1:pos:R:3 material_id=wbm-1-54254 energy=-57.007 dataset=MatBench index=361 pbc="T T T" +Ca 3.47381794 1.44964202 4.41963065 +Ca 0.53202758 2.62626951 9.33059681 +Ca 0.00048181 0.00061811 -0.00264836 +Si 1.15848571 3.27774655 5.62776965 +Si 1.80382012 1.84630431 1.81907108 +Si 2.20398689 2.22880712 11.93620411 +Si 2.84779324 0.79423573 8.12682368 +Pd 1.00417144 1.01050420 6.54866249 +Pd 2.45497628 0.38598874 10.44752418 +Pd 1.55535157 3.68860467 3.30798667 +Pd 3.00357450 3.06103017 7.20568503 4 -Lattice="3.6617268886 -0.0010434097 2.1120462981 1.2198725182 3.4494407263 2.1119185524 -0.0008268996000000001 -0.0007410103000000001 4.2255244749" Properties=species:S:1:pos:R:3 material_id=wbm-2-42154 energy=-18.913 dataset=MatBench pbc="T T T" -Ni 3.66249022 2.58627221 6.33551930 -Pt 1.22046623 0.86236614 2.11065897 -S 2.43893524 1.72373803 4.22529975 -S 1.21830292 3.44781126 6.34019898 +Lattice="4.3538353672 0.0018326123 2.5143900089 1.4523792281 4.1065781708 2.5154758409999998 0.0011990421 0.0021779586 5.0267036964" Properties=species:S:1:pos:R:3 material_id=wbm-1-22392 energy=-19.623 dataset=MatBench index=362 pbc="T T T" +Ta 1.45131503 1.02840034 2.51336195 +In 4.35680456 3.08234868 7.54434701 +Te -0.00074088 -0.00032632 -0.00119791 +Te 2.90374172 2.05546041 5.02834327 6 -Lattice="4.5423124866 -0.0003077277 2.622392908 1.5136906169 4.2807314735 2.6229030727 -0.0002736598 0.0004373231 5.2443406632" Properties=species:S:1:pos:R:3 material_id=wbm-3-20141 energy=-19.998 dataset=MatBench pbc="T T T" -Rb 1.51367396 1.07145718 2.62114483 -Tb 0.00079844 0.00088075 0.00209887 -Cu 1.50016980 2.67943097 5.24435640 -Cu 3.02756083 0.52037416 5.24440201 -Cu 3.79241840 2.68032720 6.56843982 -Cu 3.79079253 2.67946715 3.92124839 +Lattice="3.1042486167 -0.0010706436 -0.0014472731 -0.0005139176 3.9060048321 -1.6466909365 -0.0021950475 0.2666141595 6.0852215663" Properties=species:S:1:pos:R:3 material_id=wbm-3-51127 energy=-41.508 dataset=MatBench index=363 pbc="T T T" +Na 1.54939337 1.49518062 3.54084176 +Na 1.54926747 2.67919879 0.89634643 +Ta 0.00022675 0.01146978 -0.00492306 +O 1.54900222 3.64588607 3.19093671 +O 1.55496815 0.52406277 1.24541751 +O -0.00003557 1.94030110 -0.81779823 +12 +Lattice="5.2312273918 0.3586409166 -1.7243077426000002 -2.3003851928 4.7132768633 -1.7238861154 -0.11698682610000001 -0.2017515286 6.3047250379" Properties=species:S:1:pos:R:3 material_id=wbm-1-24603 energy=-47.888 dataset=MatBench index=364 pbc="T T T" +Li 1.46156227 2.53556218 -1.71902739 +Li 2.56091442 0.07186667 2.28294117 +Li 1.40935468 2.43126656 1.43416225 +Li -1.15521118 2.35683225 -0.86528373 +Al 1.32563055 0.12311682 -0.36882528 +Al 1.48595962 4.75149628 3.22595168 +Al -0.61395666 1.10946701 2.78389484 +Al 3.42884804 3.76148337 0.07410766 +B 4.62774432 0.50585560 3.00262874 +B 2.80447399 1.69807709 -0.14791507 +B 0.01218141 3.17637600 3.00506953 +B -1.81280326 4.36539025 -0.14914535 +12 +Lattice="4.8097166385 0.00028525990000000004 -0.00046145530000000004 0.00028525750000000003 4.8099513091 0.0001866616 -0.00046145070000000004 0.0001866626 4.8094986405" Properties=species:S:1:pos:R:3 material_id=wbm-1-37647 energy=-77.311 dataset=MatBench index=365 pbc="T T T" +Rh -0.00125107 2.40523278 2.40458640 +Rh 2.40424584 2.40502114 -0.00043820 +Rh 2.40502087 0.00040575 2.40395913 +Rh 0.00007033 0.00060770 0.00071337 +O 1.71173148 0.69380843 4.11560475 +O 0.69422775 4.11677109 1.71154522 +O 4.11573528 1.71185712 0.69329728 +O 3.09760844 3.09836678 3.09777040 +O 1.71048781 1.71136301 1.71085982 +O 0.69387499 3.09932490 4.11604400 +O 4.11630258 0.69390672 3.09872870 +O 3.09964795 4.11545076 0.69344838 +4 +Lattice="3.4332273886 8.3393e-05 1.9822018619000001 1.1448072574000001 3.2357386515 1.9816484621 0.00028578480000000003 -0.0004756838 3.963908726" Properties=species:S:1:pos:R:3 material_id=wbm-1-5728 energy=-16.345 dataset=MatBench index=366 pbc="T T T" +Be -0.00055268 0.00074772 0.00034258 +Be 2.28879250 1.61817991 3.96357203 +Zn 1.14590042 0.80896941 1.98150289 +Pt 3.43332212 2.42512897 5.94622108 +12 +Lattice="4.3313616101 0.0001429349 -1.3023e-06 0.0002269673 7.0607340164 0.0004212961 -2.6330000000000003e-07 0.00044882600000000004 7.5552216092" Properties=species:S:1:pos:R:3 material_id=wbm-1-1784 energy=-60.673 dataset=MatBench index=367 pbc="T T T" +Ca 1.08241887 0.09584853 5.17408419 +Ca 1.08243338 3.62510640 6.15796093 +Ca 3.24789875 6.96638719 2.38125540 +Ca 3.24826782 3.43601430 1.39519956 +Al 3.24920225 5.95000100 6.98595337 +Al 1.08238744 1.11104161 0.57132223 +Al 1.08304684 4.64253877 3.20785711 +Al 3.24776099 2.41952760 4.34758782 +Rh 1.08415422 5.65686417 0.77005976 +Rh 3.24915901 1.40283166 6.78777703 +Rh 3.24965274 4.93321851 4.54665726 +Rh 1.08314757 2.12857493 3.00813493 +10 +Lattice="5.1268065028 0.00036005470000000003 2.9603793254 1.7092145136 4.8340524078 2.9604840011 1.4006000000000001e-05 0.0001381333 5.9207343595" Properties=species:S:1:pos:R:3 material_id=wbm-4-18266 energy=-41.617 dataset=MatBench index=368 pbc="T T T" +Li 0.00213047 0.00310349 0.00029374 +Tl 1.70866745 1.20989640 2.96225438 +Tl 5.12692402 3.62743580 8.88091614 +Pt 3.41701088 2.41817992 5.92015432 +F 2.59382526 3.58345080 7.35308301 +F 4.24093543 1.25198611 7.34896996 +F 2.59235317 3.58157129 4.48833949 +F 1.76908586 1.24718303 5.92018307 +F 5.06922029 3.58408473 5.92106837 +F 4.24200479 1.24858612 4.49192711 +10 +Lattice="3.5692469212 -0.0001485101 -1.0669096116 -0.3577681025 5.1946385344 -1.1951751691 0.1594091875 0.20926170090000001 7.032024064" Properties=species:S:1:pos:R:3 material_id=wbm-1-17223 energy=-62.698 dataset=MatBench index=369 pbc="T T T" +Fe 0.00102168 -0.00119705 0.00148634 +Fe 2.77693855 2.25843243 2.78627373 +Fe 0.59466134 3.14411772 1.98583480 +Pd -0.17945284 2.59724897 -0.59891133 +Pd 2.62531556 4.74546063 2.27706895 +Pd 0.74493768 0.65847952 2.49207515 +Pd 2.07787283 1.66105206 0.44739793 +Pd 1.29250729 3.74401787 4.32175059 +Pd 1.87328698 4.24127821 -0.23522189 +Pd 1.49757891 1.16343579 5.00441536 +12 +Lattice="6.104781354 -3.75297e-05 -2.4041990098 -0.9013407725 5.94061962 -2.2867186709 0.064525918 0.0393736654 9.1126701394" Properties=species:S:1:pos:R:3 material_id=wbm-2-24681 energy=-39.952 dataset=MatBench index=370 pbc="T T T" +Cs 4.98156086 0.56955486 3.68677294 +Cs 0.29074714 5.41261452 0.74158316 +Cs 3.75778043 2.67258466 0.59234893 +Cs 1.51265272 3.30796317 3.83054775 +Li 1.07770356 2.97103591 -1.74570905 +Li 4.12589600 2.97158831 -2.94683048 +In 1.52389232 -0.00129482 -0.60084830 +In 4.57695843 -0.00063159 -1.80314335 +P 5.01968876 4.06537487 3.79080684 +P 2.44663599 0.91453829 6.20744181 +P 2.82038264 5.06150585 -1.78522840 +P 0.24618908 1.91553354 0.62415134 +12 +Lattice="4.6083429985 0.0404096901 0.0001845618 -0.1875079854 4.604819272 0.000519896 0.0002453213 0.0007101408 6.1591040301" Properties=species:S:1:pos:R:3 material_id=wbm-4-25385 energy=-73.035 dataset=MatBench index=371 pbc="T T T" +Ga 0.00007945 0.00004852 3.07983570 +Ga -0.00004344 -0.00030670 0.00028363 +Sb 2.20984624 2.32342051 1.54034286 +Sb 2.20996054 2.32378350 4.61989476 +O 1.26855233 3.22132491 3.08009444 +O 3.15196522 1.42554763 0.00004548 +O 3.15208821 1.42590251 3.07960470 +O 1.26867491 3.22167996 6.15965352 +O 3.57352460 3.75286409 4.61997650 +O 0.84873568 0.89152119 1.53944335 +O 3.57340185 3.75250872 1.54042429 +O 0.84885824 0.89187665 4.61899521 +12 +Lattice="4.1448453636 -0.0003745182 -0.0007751048 -7.40948e-05 8.5980563549 -3.2885996888999998 -0.0020177163000000002 0.3071112679 9.7890321135" Properties=species:S:1:pos:R:3 material_id=wbm-2-23414 energy=-52.164 dataset=MatBench index=372 pbc="T T T" +K 1.03251256 7.10888378 4.78370351 +K 3.10659068 1.80308357 1.71602793 +Sc 1.03160517 3.04399106 7.18970497 +Sc 3.10828879 5.86419576 -0.69338353 +Cu 1.03849994 8.04613228 0.99292381 +Cu 3.11080213 0.84978792 5.51313554 +Te 3.10566701 1.26138489 8.07071478 +Te 1.03535865 7.64866738 -1.56781829 +Te 1.03764438 2.08185018 4.48994734 +Te 3.10865691 6.81525763 2.01013160 +Te 3.10502873 4.93484900 6.44541298 +Te 1.03586621 3.97067517 0.04744330 6 -Lattice="3.6733792591 -0.00045236070000000003 -0.0011712425 -0.00045238230000000003 3.6725929218999998 -0.0006591439 -0.0020284678 -0.0011451638 6.336187939" Properties=species:S:1:pos:R:3 material_id=wbm-2-37499 energy=-31.464 dataset=MatBench pbc="T T T" -Yb 2.75303400 2.75333117 5.13253037 -Yb 0.91836186 0.91937429 1.20227804 -S 0.91598420 0.91711796 3.94556975 -S 2.75629204 2.75344685 2.39354898 -O 2.75345695 0.91760646 -0.00295668 -O 0.91759459 2.75325464 -0.00408581 -11 -Lattice="4.1353919633 0.000515265 -1.136765492 -0.8062533619000001 6.1710902717 -2.9336865783 -0.0005081617 0.0093292018 8.0896481609" Properties=species:S:1:pos:R:3 material_id=wbm-3-48467 energy=-58.477 dataset=MatBench pbc="T T T" -Tm 2.89544153 5.37588277 2.44090389 -Tm 0.43443971 0.80862090 1.57948579 -Tm -0.40147757 3.08917144 -1.46312079 -Ni 2.40559139 3.01369049 0.66952080 -Ni 1.22633663 0.82652094 4.45934373 -Ni 0.92143605 3.16377213 3.35003355 -Ni 2.09949803 5.35061997 -0.44401677 -Sn 3.01069283 1.75018637 2.85756584 -Sn 0.31924951 4.43015251 1.16554769 -Sn 1.42638211 4.91471859 5.18623078 -Sn 1.90243532 1.26688274 -1.17235734 -20 -Lattice="4.9302932127 -0.0012638526 0.0006008383 -0.0012840627000000001 5.0374112948 -0.0002502933 0.0010018925 -0.0003456256 7.2229228016" Properties=species:S:1:pos:R:3 material_id=wbm-1-39324 energy=-105.253 dataset=MatBench pbc="T T T" -Ga 4.92319845 0.15898191 1.57584887 -Ga 2.45728823 2.35782275 5.18685563 -Ga 2.47203281 2.67775586 1.57338469 -Ga 0.00581293 4.87798103 5.18444757 -Ni 2.46274616 -0.16757961 -0.02628495 -Ni 0.00081241 2.35118780 -0.02749225 -Ni -0.00189187 2.68541890 3.58486015 -Ni 2.46685766 0.16672603 3.58488209 -O 0.63916561 2.05774857 1.81643296 -O 3.10550730 0.45994676 5.42841996 -O 1.82435210 4.57727589 1.81637880 -O 4.28961466 2.97772480 5.42864502 -O 3.46195752 1.29416175 0.63913060 -O 0.75277820 0.58941595 6.83083907 -O 4.17864966 4.44588466 3.22120541 -O 1.46900392 3.74103039 4.25070887 -O 1.71431971 3.10840362 6.83253870 -O 3.93363982 3.81261334 0.64030538 -O 0.99704318 1.22271522 4.24949192 -O 3.21721096 1.92700056 3.21886142 +Lattice="3.1731067250000002 -0.0001802514 0.0015964364 1.5861230643000002 2.7474295585 0.0010529095 0.004042432 0.0007436571 8.3116168248" Properties=species:S:1:pos:R:3 material_id=wbm-1-39266 energy=-47.612 dataset=MatBench index=373 pbc="T T T" +Na 3.17571081 0.00024331 4.15775246 +Zr 1.58600693 0.91476776 1.31219783 +Zr 3.17494058 1.83168297 7.00279705 +O 1.58986333 0.91627058 5.74227795 +O 3.17181171 0.00016094 0.00210633 +O 3.17668530 1.83305208 2.57040226 4 -Lattice="3.7906061832 0.0008976349 -0.0008846297000000001 0.0009683968 3.9992906022 -0.0002020046 -0.0009548168 -0.0002020131 3.9997172396" Properties=species:S:1:pos:R:3 material_id=wbm-5-5856 energy=-26.402 dataset=MatBench pbc="T T T" -Hf -0.00041121 0.00087842 -0.00040184 -Cu 0.00034096 1.99948372 1.99998879 -Pd 1.89473354 -0.00013705 1.99955820 -Pd 1.89595647 1.99976113 -0.00051456 +Lattice="3.0555045066 -4.5828700000000004e-05 -0.0003424941 -1.5277920995 2.6454807491 -2.3909500000000002e-05 -0.0005555641000000001 -0.0003555082 5.1684145983" Properties=species:S:1:pos:R:3 material_id=wbm-1-30633 energy=-28.976 dataset=MatBench index=374 pbc="T T T" +Ti 0.00026045 1.76527583 1.08414352 +Zn 0.00081987 0.00023693 3.40135952 +N -0.00170115 -0.00114025 0.14296408 +N 1.52758474 0.88058345 2.33457149 12 -Lattice="4.1894439792 0.0002452499 -0.0001343975 0.0002233891 4.1504797788 0.6958921684 -0.0004051529 0.0034118861000000003 12.687568475199999" Properties=species:S:1:pos:R:3 material_id=wbm-4-14760 energy=-68.718 dataset=MatBench pbc="T T T" -Ho 2.09350891 2.07220055 0.35256180 -Ho 0.00439461 0.76290854 8.15752011 -Ho 0.00329119 3.39015844 5.21553293 -Ge 2.09440168 3.00925141 7.51928399 -Ge 2.09588528 1.15315419 5.86397188 -Ge 0.00268223 2.41870137 10.99630590 -Ge -0.00477050 -0.00146231 0.00215965 -Ge 0.00445532 1.73328156 2.38893651 -Ge 2.08463559 3.80582516 2.74524287 -Ge 2.08339770 0.34783690 10.63854940 -Rh 2.09868927 2.61352789 9.85274663 -Rh 2.10168553 1.54016873 3.53196658 -8 -Lattice="3.1460152525 0.00046270860000000003 -0.5670322522 0.0007572249 4.4627823717 0.0004683277 -0.0629490922 0.0009188153 8.6301359777" Properties=species:S:1:pos:R:3 material_id=wbm-4-22595 energy=-72.575 dataset=MatBench pbc="T T T" -Hf 1.89623092 1.11620075 1.51111225 -Hf 1.18872561 3.34678965 6.55486924 -Hf 2.44223819 1.11486387 4.52638725 -Hf 0.63794696 3.34709078 3.53747793 -Au 0.13771406 3.34870398 0.76092168 -Au 2.94785452 1.11819052 7.30133115 -N 2.48050489 3.34808548 4.72651723 -N 0.60407838 1.11673055 3.33567148 +Lattice="3.771844631 -0.00031734790000000003 -0.0005596073 -0.0001437331 7.8508742829 -3.5303993518 -0.0014883322 -0.1971131922 10.3335556608" Properties=species:S:1:pos:R:3 material_id=wbm-1-58548 energy=-56.705 dataset=MatBench index=375 pbc="T T T" +Ti 0.94124759 2.03138668 7.43634749 +Ti 2.82905208 5.62102629 -0.63448489 +Tl 0.94226673 5.43025053 4.83564572 +Tl 2.83114231 2.22680726 1.96961284 +Ni 0.94320128 7.09010528 0.83167669 +Ni 2.82836585 0.56467342 5.97042132 +Te 2.82599024 0.36944267 8.51022118 +Te 0.94229551 7.28352611 -1.70884808 +Te 0.94218870 1.74333457 4.76064243 +Te 2.82808091 5.91050401 2.04071784 +Te 2.82613987 4.12169494 7.14750919 +Te 0.94130433 3.52791064 -0.34388151 10 -Lattice="4.1620513166 0.00046082180000000004 -0.0011263607 0.0008650119 6.9115443117 0.0019991696 -0.0020757863 0.0019998932 6.9101854228" Properties=species:S:1:pos:R:3 material_id=wbm-4-31843 energy=-68.079 dataset=MatBench pbc="T T T" -Er 2.07918591 1.17907652 4.63058480 -Er 2.07927182 5.74107764 2.28333041 -Er 2.07775165 4.63114059 5.73655522 -Er 2.07990476 2.28141327 1.17625119 -Sn 0.00392749 3.45836238 3.45897444 -Sn 0.00339249 -0.00443460 0.00022429 -Ru -0.00210921 6.03310733 4.33819991 -Ru 0.00108930 4.33539301 0.88561321 -Ru -0.00150568 2.56730947 6.02680424 -Ru -0.00225438 0.88942497 2.56604016 -9 -Lattice="4.0196460846 4.9951700000000005e-05 -0.0005555257 0.0005840527000000001 6.3658586522 -3.6788906269 -0.0010129494 -0.001795373 7.354671235" Properties=species:S:1:pos:R:3 material_id=wbm-3-78556 energy=-22.416 dataset=MatBench pbc="T T T" -Sm -0.00183406 -0.00169366 4.37164131 -Sm -0.00112609 3.78166023 -2.18990953 -Sm -0.00170010 2.58122009 1.48959641 -Zn 2.01072198 2.12129710 3.67646038 -Zn 0.00042922 -0.00124354 0.00068561 -Zn 2.01157147 4.24524643 -0.00171794 -Hg 2.00895098 1.64726797 -0.94943169 -Hg 2.01033451 4.71938978 2.72637085 -Hg 2.01048064 -0.00082969 1.90225761 -5 -Lattice="4.121637634 -0.0009690703 0.6440012904 1.9863239441 3.5799257265 0.7934732253 -0.106742239 -0.0892918349 12.2924204002" Properties=species:S:1:pos:R:3 material_id=wbm-5-20127 energy=-16.825 dataset=MatBench pbc="T T T" -Ca 3.77548059 2.13017040 2.85836318 -Ca 2.22632233 1.35881199 10.87245637 -Si -0.00070403 0.00113551 0.00001700 -I 1.45387535 0.69142459 4.20259230 -I 4.54745870 2.79791159 9.52650013 +Lattice="4.2283577428 0.0083563616 -0.0002387203 0.0083557508 4.2307048834 -0.0049077962 -0.0005895364 0.0323505799 10.1349586666" Properties=species:S:1:pos:R:3 material_id=wbm-1-19460 energy=-64.38 dataset=MatBench index=376 pbc="T T T" +Y 1.07751700 1.08452779 7.62363406 +Y 3.19447160 3.18854431 2.50464317 +Ge 1.08092713 3.19142809 5.06276509 +Ge 3.19749809 3.19670796 8.77952271 +Ge 3.18898335 1.07910117 5.06808282 +Ge 1.07725844 1.07617820 1.35035300 +Pt 3.19196369 1.05267551 -0.00182675 +Pt 1.07462489 1.07281131 3.75558001 +Pt 3.19591453 3.19534050 6.37478060 +Pt 1.08412614 3.22010529 10.13151563 12 -Lattice="4.0372723417 -0.000432229 9.68061e-05 -0.00040818390000000004 3.9427675675 0.6516039352 0.0002928602 0.005652537 12.2142043745" Properties=species:S:1:pos:R:3 material_id=wbm-4-35435 energy=-79.654 dataset=MatBench pbc="T T T" -Y 2.01407940 1.97374194 0.32432801 -Y -0.00006215 0.72989828 7.82903373 -Y 0.00015267 3.21818046 5.03742644 -Co 2.02078452 2.47469958 9.52936362 -Co 2.02272389 1.47433521 3.33670477 -Si 2.01694692 2.84330625 7.29711360 -Si 2.01784736 1.10372260 5.57062423 -Si 0.00090442 2.32278640 10.43359658 -Si -0.00386387 0.00227761 0.00509492 -Si 0.00240096 1.62041992 2.42875666 -Si 2.01884097 3.59461566 2.75813084 -Si 2.01891740 0.35398758 10.10500896 -8 -Lattice="3.7832188511 0.0029601058 0.0006659928000000001 -1.8921893251 5.3681625294 0.0024363102 0.0012242283 0.0035561815 7.6449075403" Properties=species:S:1:pos:R:3 material_id=wbm-3-21701 energy=-42.541 dataset=MatBench pbc="T T T" -Zr -0.00069007 0.48303298 5.73355445 -Zr 1.89085256 4.89000793 1.91616976 -Cu 1.89163461 2.75912935 5.73614238 -Cu 0.00230807 2.61792864 1.91064908 -Sn -0.00030714 3.93806841 7.28323200 -Sn -0.00068601 3.93204373 4.18719565 -Sn 1.89318307 1.43797590 0.36478366 -Sn 1.89271995 1.44052835 3.46031237 +Lattice="2.9919623487 0.0002807517 0.0008891966000000001 -1.4957376361999999 2.5895206637 -0.0004167581 0.0044828955 0.0002441436 13.9389528425" Properties=species:S:1:pos:R:3 material_id=wbm-1-23759 energy=-67.26 dataset=MatBench index=377 pbc="T T T" +Li 0.00130582 1.72813107 9.19732115 +Li 1.49910839 0.86371395 4.74408868 +Li 0.00005929 0.00449387 -0.00080076 +Li 0.00336364 0.00047523 6.97082939 +Rh 0.00050522 1.72585438 2.33353735 +Rh 1.49870678 0.86396124 11.60650128 +O 0.00331930 1.72492334 12.68482401 +O 1.49700654 0.86237491 1.25300248 +O 0.00312353 0.00002808 10.51966548 +O 0.00078105 -0.00300471 3.41795172 +F 0.00323212 1.72563929 5.82550293 +F 1.49904314 0.86395781 8.11370663 +6 +Lattice="4.0688348512 -7.633310000000001e-05 -0.00040661120000000004 -0.00035747430000000003 4.6235143456 2.6699018666 -0.0005395160000000001 -0.00030857460000000003 5.3400991409" Properties=species:S:1:pos:R:3 material_id=wbm-3-12958 energy=-31.405 dataset=MatBench index=378 pbc="T T T" +Ca 0.00012236 0.00028967 -0.00086082 +Cu -0.00069138 3.08113631 5.34031958 +Cu -0.00042141 1.54048779 2.67091494 +Pt 2.03418254 2.31323860 1.33533872 +Pt 2.03429151 0.00016886 2.66871925 +Pt 2.03397466 2.31097583 4.00496043 4 -Lattice="3.4716768297 0.0001377479 1.7902268429000001 0.8438210960000001 3.4514221034 2.6246349385 -0.079840799 0.105942218 4.4153934438" Properties=species:S:1:pos:R:3 material_id=wbm-4-24911 energy=-18.49 dataset=MatBench pbc="T T T" -Zn 3.17686942 2.66853094 6.62276841 -Ni 1.05915798 0.88931860 2.20715739 -Pd 2.11762344 1.77857201 4.41526223 -Pd 0.76382828 3.55719233 7.04022331 +Lattice="4.0737481291 -2.82356e-05 2.3518471855 1.3580231826 3.8407878888 2.3516155045 0.0001161395 -0.0002016264 4.703493211" Properties=species:S:1:pos:R:3 material_id=wbm-1-28957 energy=-16.395 dataset=MatBench index=379 pbc="T T T" +Mg 1.35842585 0.95984017 2.35137451 +Zr 4.07529497 2.87987883 7.05540092 +Ag -0.00059899 0.00097728 0.00031896 +Ag 2.71470933 1.92014076 4.70333946 6 -Lattice="3.7401190108 0.0771398757 -1.4131411036000001 -0.4378288859 5.3243950061 -1.2133224053 0.3610732392 0.32288401240000003 6.1980792684" Properties=species:S:1:pos:R:3 material_id=wbm-3-42116 energy=-39.694 dataset=MatBench pbc="T T T" -La 3.56039871 1.30132045 3.36014191 -La 0.13548448 4.40332371 0.22587603 -Mn 0.69454988 2.27713072 2.00578726 -Mn 2.99888861 3.42355504 1.58090323 -Ge 2.15613772 1.69612445 0.12658113 -Ge 1.54059779 4.00507525 3.45930807 -12 -Lattice="6.5307081232 -0.0053442121000000006 -0.0014168540000000002 -0.0049128911 6.2110434886 -3.3391790226999998 -0.0010368385 -0.5940482324 7.0274103303" Properties=species:S:1:pos:R:3 material_id=wbm-3-50858 energy=-51.77 dataset=MatBench pbc="T T T" -Cs 1.81960861 2.51501440 4.25060881 -Cs 5.08868425 0.71147772 3.06705572 -Cs 5.08515823 3.09731900 -0.56606461 -Cs 1.81738103 4.89878159 0.61788010 -Ba 1.83390611 0.97190002 0.63697377 -Ba 5.09399865 4.64308219 3.04783180 -O 3.46394351 0.29253190 5.65001174 -O 6.73322331 0.31153715 5.66166717 -O 3.46878225 2.79803840 1.84305123 -O 0.19790666 2.81297117 1.85067282 -O 6.72824122 5.31287298 -1.96399208 -O 3.46194666 5.29976134 -1.97603411 -9 -Lattice="4.5164259438 -0.0030969195000000002 -0.0032469238 -0.0049451859 5.5959058128 3.2307434931 -0.0037622133 0.0043307456 6.4539811814" Properties=species:S:1:pos:R:3 material_id=wbm-4-10734 energy=-46.996 dataset=MatBench pbc="T T T" -K 2.28468713 3.72729699 6.45496508 -K 2.28681957 1.86641009 3.22392258 -Y 0.03495556 -0.00018055 -0.00105910 -F 3.37617781 4.02063614 4.13761912 -F 3.39673473 1.57715537 0.91414754 -F 1.09270384 1.63217277 5.51224627 -F 1.10345518 -0.00282453 1.87861795 -F 1.08585713 3.96445670 2.28509752 -F 3.37819184 0.00320035 4.63562860 +Lattice="3.7966667967000003 0.0004996708 -1.629152177 0.0079009523 4.2631634523 0.0217993359 0.367794395 -0.0313008419 6.0949478280000005" Properties=species:S:1:pos:R:3 material_id=wbm-4-37915 energy=-34.082 dataset=MatBench index=380 pbc="T T T" +Ti 3.74958113 1.03012964 3.46914797 +Ti 0.45317154 3.18359440 1.02597646 +In 2.32632981 1.04969079 0.14945820 +In 1.87751209 3.16360332 4.34468303 +Pd 1.14757884 1.04267717 2.64329989 +Pd 3.05426409 3.16974705 1.85134613 +4 +Lattice="4.1342427698 0.0003004698 2.3857309362 1.3780892938 3.8977792584 2.3862070866 -0.0005394684 0.00020173050000000002 4.7723962385" Properties=species:S:1:pos:R:3 material_id=wbm-1-8687 energy=-14.959 dataset=MatBench index=381 pbc="T T T" +Ca 1.37836454 0.97475734 2.38665643 +Ge 4.13444170 2.92168599 7.15867155 +Au 2.75581529 1.95073578 4.77184746 +Au -0.00093264 0.00024308 -0.00067405 +4 +Lattice="3.1304911585 2.17625e-05 -0.8686452155000001 -0.7478879711 5.3321505745 -2.7057666474 -0.24801618790000002 -0.8005747593 5.1979845522" Properties=species:S:1:pos:R:3 material_id=wbm-1-17689 energy=-15.429 dataset=MatBench index=382 pbc="T T T" +In 0.11469022 0.20535044 0.42438720 +In 0.83255879 1.61882081 3.00662646 +In 0.15548917 3.19228618 0.55868508 +Fe 2.22443787 -0.39671955 1.94656586 4 -Lattice="4.3363190968 0.00024632800000000003 2.5027592633999998 1.4448462221 4.0887229821 2.5041893917999998 -0.0002276567 0.0015907501 5.0059127022" Properties=species:S:1:pos:R:3 material_id=wbm-3-60081 energy=-21.433 dataset=MatBench pbc="T T T" -Eu 4.33321057 3.06834344 7.50995779 -Tl 0.00041560 0.00107604 -0.00001352 -Tl 2.88966423 2.04534198 5.00709002 -Pd 1.44811610 1.02107863 2.50225775 +Lattice="3.2289401793 -0.48728750140000004 2.7034378725 0.9720284791 3.1147284005 2.701785177 -0.7631636149000001 -0.4865678385 4.1429393822" Properties=species:S:1:pos:R:3 material_id=wbm-5-16596 energy=-32.63 dataset=MatBench index=383 pbc="T T T" +Sc 0.85878619 0.53629190 2.38602856 +P 2.58301537 1.60947544 7.17013979 +Ru 1.71703431 1.06842405 4.77137536 +Ru -0.00213279 -0.00287458 -0.00530013 8 -Lattice="4.3707990756 0.0008163242000000001 -0.0006945486 -2.184055043 5.5461800451 0.0007266892 -0.0012584969 0.0005496914 7.3894263686" Properties=species:S:1:pos:R:3 material_id=wbm-4-39208 energy=-26.407 dataset=MatBench pbc="T T T" -Ba 2.19048981 5.01853632 1.84975770 -Ba -0.00278076 0.52817617 5.54369950 -Zn 0.00012725 3.46632011 4.16945094 -Zn 2.18571811 2.07877683 3.21804227 -Zn 0.00070837 3.46820359 6.91277998 -Zn 2.18525245 2.07989067 0.47423320 -Rh 2.18394819 3.16239806 5.54153790 -Rh -0.00152130 2.38788250 1.84833258 -10 -Lattice="3.3634879311 3.71546e-05 -0.7760326307000001 -1.9044214934 5.7086921252 -0.5765998122 -0.0087935355 -0.0028955986000000003 7.6221579692" Properties=species:S:1:pos:R:3 material_id=wbm-1-25713 energy=-40.976 dataset=MatBench pbc="T T T" -K 1.00163268 1.93530069 4.30177060 -K 0.45222357 3.76900449 1.96971002 -Li -0.24149135 3.54811744 6.61555665 -Li 1.69024988 2.15761631 -0.34668802 -Cd 1.14447140 5.22017733 4.94188268 -Cd 0.30517677 0.48556673 1.32943636 -O 2.14357999 1.59210121 1.61740106 -O -0.69330575 4.11573906 4.64997303 -O 1.63222167 4.11318852 -0.60270582 -O -0.18339578 1.59235079 6.87128467 -6 -Lattice="3.2760471883 4.87272e-05 0.0013083574000000001 4.8648000000000006e-05 3.2768461094 0.00010783590000000001 0.0038526650000000003 0.0003162369 9.6249347678" Properties=species:S:1:pos:R:3 material_id=wbm-3-62633 energy=-42.743 dataset=MatBench pbc="T T T" -Tb 0.00067925 -0.00004780 -0.00232348 -Tb 0.00216478 -0.00086145 6.40970446 -Tb 0.00077645 -0.00060332 3.21111582 -Ru 1.64126690 1.64000510 8.01129812 -Ru 1.63936718 1.63985064 1.61930619 -Rh 1.63952086 1.63778968 4.81536010 +Lattice="3.5249817844 2.482e-07 0.0003758861 -1.7623156089 5.0150223158 -0.0004047532 0.0009189343 -0.0003738907 8.583059548" Properties=species:S:1:pos:R:3 material_id=wbm-3-37829 energy=-31.782 dataset=MatBench index=384 pbc="T T T" +Mg 0.00002793 1.39912172 4.70561188 +Mg 1.76299068 3.61764468 3.87607870 +Mg 0.00019812 1.39874474 8.16764507 +Mg 1.76225398 3.61819437 0.41496738 +Zr 1.76314587 0.62675330 2.14667380 +Zr 0.00134866 4.38657691 6.43714724 +Cu 1.76353452 2.37282413 6.43791996 +Cu 0.00084068 2.63873483 2.14607869 4 -Lattice="3.1186840605 0.00036258300000000004 0.8665171948 1.4391801334 2.76642054 0.8667359174 -0.0776883906 -0.0466497524 6.323626169" Properties=species:S:1:pos:R:3 material_id=wbm-3-43794 energy=-29.6 dataset=MatBench pbc="T T T" -Ba 0.00139427 -0.00106408 -0.00020781 -Ti 2.24206204 1.36624533 4.03029356 -N 3.47715673 2.10986885 5.61514667 -N 0.99965065 0.60514993 2.44008648 +Lattice="3.6951747065 0.0003506445 -2.96056e-05 0.0003389561 3.5435047655 -4.73209e-05 -2.87371e-05 -4.73205e-05 3.5434134454" Properties=species:S:1:pos:R:3 material_id=wbm-4-38412 energy=-29.123 dataset=MatBench index=385 pbc="T T T" +V 0.00425762 -0.00099771 -0.00187792 +Ni 1.84614762 0.00068085 1.77266061 +Ni 1.84725831 1.77150675 0.00049405 +Rh -0.00217863 1.77261820 1.77205978 +8 +Lattice="4.3615425226 -0.0007148731 -0.0001198965 -2.1813903568 3.777562777 -2.3415100000000002e-05 -0.0002434031 -0.0001947671 8.701673363" Properties=species:S:1:pos:R:3 material_id=wbm-3-66929 energy=-36.686 dataset=MatBench index=386 pbc="T T T" +Sc -0.00037291 2.51883105 2.17468289 +Sc 2.17812075 1.25840505 6.52513719 +Ga -0.00009754 -0.00045939 0.00260515 +Ga -0.00030160 -0.00027793 4.35144516 +Au -0.00084765 2.51753306 7.89894941 +Au 2.18130456 1.25882692 0.80181897 +Au 2.18177887 1.25911311 3.54705115 +Au 0.00002011 2.51789015 5.15373695 5 -Lattice="3.8028276299 -0.00039163260000000004 -0.0004526708 -0.0003916306 3.8031438913 -0.0005424747000000001 -0.0004526557 -0.0005425302 3.8018583829" Properties=species:S:1:pos:R:3 material_id=wbm-2-7944 energy=-39.343 dataset=MatBench pbc="T T T" -Tm -0.00145360 0.00041861 -0.00319663 -Fe 0.00310015 1.90252569 1.89925239 -Fe 1.89800873 -0.00153746 1.90014239 -Fe 1.89794237 1.90334847 0.00138056 -C 1.90537736 1.89855927 1.90371615 -7 -Lattice="3.964127746 0.0002259315 0.0003408248 0.0002258889 3.9621231680999998 0.00015055060000000002 0.0005890273 0.0002644591 6.6403383053" Properties=species:S:1:pos:R:3 material_id=wbm-1-61162 energy=-47.114 dataset=MatBench pbc="T T T" -Zn 1.98147222 1.97912601 -0.00207750 -Ir 0.00122891 1.98172448 1.77583770 -Ir 0.00126741 1.98238458 4.86683496 -Ir 1.98300666 -0.00229069 1.77516844 -Ir 1.98297966 -0.00199453 4.86494717 -Ir -0.00070008 0.00285600 0.00097590 -Se -0.00125177 0.00237894 3.31989614 -10 -Lattice="5.3415688509 -0.0101384542 -1.5524895119000002 -2.9661531973 4.4413987598 -1.5528697791 0.0046642260000000005 0.0082197698 5.6380701396" Properties=species:S:1:pos:R:3 material_id=wbm-2-15222 energy=-52.555 dataset=MatBench pbc="T T T" -Os 3.27247042 1.11807680 1.25715370 -Os 0.00570356 0.01091995 -0.00891336 -F 3.03160535 3.45726268 -1.67448533 -F 0.74318736 3.58495057 2.38500106 -F -0.79881588 1.32510942 1.23425601 -F 3.20139753 3.15164972 1.27448964 -F -0.52968796 1.18293932 4.05238597 -F 1.74019702 1.07747636 0.00666145 -F 0.49498668 3.71292245 -0.43478099 -F 2.09182261 1.11198694 2.69688151 +Lattice="4.3777486214 0.2504047987 -1.790399536 -0.8597856876000001 4.4290284075 -1.2497197665 -0.5671710409 0.24124488630000002 5.0611229255" Properties=species:S:1:pos:R:3 material_id=wbm-3-59737 energy=-29.324 dataset=MatBench index=387 pbc="T T T" +Ta 0.00086735 0.00117312 0.00033468 +Sn 1.94799191 3.90736560 -0.71229247 +Sn 1.00240339 1.01241663 2.73295603 +Pd 2.91658338 2.38404429 1.36969630 +Pd 0.03373777 2.53635656 0.65131261 10 -Lattice="6.7219613441 -8.54356e-05 3.8809587072 2.2404528983 6.340591911 3.8811670823 -0.0005217843000000001 -0.0001137706 7.7628211845" Properties=species:S:1:pos:R:3 material_id=wbm-1-33267 energy=-29.327 dataset=MatBench pbc="T T T" -K 2.23961430 1.57854985 3.87628100 -K 6.72245217 4.74867191 11.63975993 -Na 0.00165744 -0.00223232 -0.00199492 -In 4.48149097 3.17090508 7.76296369 -Br 3.39502149 4.71167056 9.64574772 -Br 5.56819811 1.63261476 9.64688099 -Br 3.39337570 4.71369746 5.88511496 -Br 2.30594511 1.63437127 7.76357009 -Br 6.65517418 4.70912394 7.76539253 -Br 5.56558664 1.63439461 5.87854538 +Lattice="4.5160509049 -0.0013789605 -2.5735243075 -1.4645243826 4.2773483021 -2.5743858339 0.0709276693 0.0984088439 5.3820246599" Properties=species:S:1:pos:R:3 material_id=wbm-2-35377 energy=-63.287 dataset=MatBench index=388 pbc="T T T" +Ca 0.06831920 3.26599927 0.10944046 +Ca 3.05757430 1.10752110 0.12368861 +Ni 4.58799518 0.09724773 2.80866595 +Ru 1.52625478 2.13766464 -2.57417253 +O 2.72536222 2.89750615 -3.87594233 +O 0.30468633 3.61450233 2.41802705 +O 2.81875897 0.76211486 -2.18615253 +O 0.39671206 1.47736452 4.11077915 +O 0.81981917 1.10070670 1.42849417 +O 2.29707052 3.27190435 -1.19181923 8 -Lattice="4.3803146297 -0.018481410900000002 -0.9059857893000001 -0.1747435971 3.5530235528 -0.7335030687 -0.2278318903 0.19213227430000002 9.826279907" Properties=species:S:1:pos:R:3 material_id=wbm-4-3138 energy=-39.999 dataset=MatBench pbc="T T T" -In 0.17460035 0.24091453 2.29658962 -In 3.24025823 3.01227114 6.11038656 -As 0.97545784 1.03894677 5.96610508 -As 2.51303141 2.21741198 2.42495509 -As 0.93982091 2.49931131 -0.73731639 -As 2.69245403 0.68654050 -0.70914386 -Rh 0.54671622 2.45085222 3.92486354 -Rh 2.95366398 0.80104584 4.46418905 -7 -Lattice="3.9963726638 0.0012534103 1.50009666 1.5697245770000001 5.5376428486 1.8943428282 0.0042999079 0.0563682511 6.0535537603" Properties=species:S:1:pos:R:3 material_id=wbm-1-15518 energy=-40.956 dataset=MatBench pbc="T T T" -Tm 2.77215766 2.80155753 4.71814362 -Sn 0.18869916 0.00469944 0.06625708 -F 2.14122714 1.10687968 5.94506356 -F 3.10377437 4.49208788 3.37467000 -F 3.45830147 1.42989473 3.18447576 -F 2.27938104 4.16163786 6.33011714 -F 0.76946426 2.78840970 3.97520422 -6 -Lattice="4.3871258096 0.0005066132 0.0002647351 -2.1931241935 3.7992133054 0.000256927 0.0003403038 0.0005767404 5.6735870009" Properties=species:S:1:pos:R:3 material_id=wbm-5-13498 energy=-48.699 dataset=MatBench pbc="T T T" -Ta -0.00148171 0.00202453 0.00032371 -Ta -0.00026265 0.00106561 2.83697199 -Mn 2.19603081 1.26549520 4.25493267 -Mn 0.00019015 2.53261035 1.41702976 -Sn 2.19350293 1.26715850 1.41960951 -Sn 0.00087447 2.53252751 4.25614319 +Lattice="5.1531151662 -0.0009469834 -0.00033211920000000004 -0.0007103301 4.7887906372 -2.7641424784 -0.0003579117 0.00041467800000000003 5.5290033511" Properties=species:S:1:pos:R:3 material_id=wbm-1-44598 energy=-59.482 dataset=MatBench index=389 pbc="T T T" +Sc 2.57763229 0.00063262 3.61086263 +Sc 0.00049293 0.00017977 1.91604221 +Sc -0.00356689 1.66132127 -0.95955483 +Sc 2.57608661 1.65844763 0.95844428 +Sc 2.57602733 3.12620582 -1.80271783 +Sc -0.00026097 3.12747860 1.80493204 +O 1.28809039 1.59696812 2.76435566 +O 3.86508152 3.19401466 0.00138816 +3 +Lattice="3.8424848163 3.17728e-05 2.2193113199 1.2805749241 3.6219713149 2.2198026177 -0.0006429012 0.00014714560000000002 4.4397365039" Properties=species:S:1:pos:R:3 material_id=wbm-2-48402 energy=-19.114 dataset=MatBench index=390 pbc="T T T" +Y 2.56075247 1.81173687 4.43990515 +Si 0.00044060 -0.00067107 0.00004316 +Pd 1.28061956 0.90554688 2.21918952 +8 +Lattice="6.549393727 0.0020579785 -0.0003045487 0.0021960157 6.5754703152000005 -1.8410030092 -0.0003111848 -0.0492705223 6.8298289014" Properties=species:S:1:pos:R:3 material_id=wbm-3-31451 energy=-15.916 dataset=MatBench index=391 pbc="T T T" +Rb 1.63616402 1.97338529 6.09284477 +Rb 4.91054817 0.12695657 4.68254662 +Rb 1.63763178 6.32836251 0.40100848 +Rb 4.91159237 4.47900974 -1.01704899 +Cd 0.00334507 3.23380669 2.53697753 +Cd 3.27438419 3.22882822 2.53797662 +Ge 1.63998541 4.80167722 3.73474168 +Ge 4.91666355 1.66834154 1.34072788 +8 +Lattice="4.0935349357 0.0004660927 0.00028232100000000004 -2.0463638177 3.5446281729 -0.0001717109 0.0005728381 -0.0001146445 7.8816844291" Properties=species:S:1:pos:R:3 material_id=wbm-2-48420 energy=-33.899 dataset=MatBench index=392 pbc="T T T" +Zn 2.04763950 1.18240768 3.33441607 +Zn 0.00263457 2.36397882 7.27503361 +Zn 0.00137291 2.36327607 4.54617715 +Zn 2.04736638 1.18266786 0.60532789 +Si -0.00182548 0.00014609 1.97139594 +Si -0.00042646 -0.00065297 5.91100817 +Rh -0.00053966 2.36224010 1.97146471 +Rh 2.04758296 1.18076055 5.91224601 +8 +Lattice="4.720499521 0.0030174522 2.7260205886 1.5673027504 4.4522434616 2.7258689233 -0.0006276158 -0.0006301623000000001 5.4469812113" Properties=species:S:1:pos:R:3 material_id=wbm-4-11099 energy=-49.308 dataset=MatBench index=393 pbc="T T T" +Sc 3.14195748 2.22826131 5.44855980 +Mn -0.00032811 0.00036482 -0.00099182 +F 2.32187540 3.38769711 4.03000348 +F 3.96744867 1.06780832 4.03137116 +F 2.32182183 3.38521185 6.86908569 +F 3.96449371 1.06755435 6.86758347 +F 1.50561743 1.06561957 5.44728410 +F 4.78222488 3.38869028 5.45315167 +4 +Lattice="3.1416721161 -0.36196940180000003 2.4665788287 0.9901157881 3.0034593982 2.4673441443 -0.5689943764000001 -0.3630186158 3.9515441496" Properties=species:S:1:pos:R:3 material_id=wbm-4-8729 energy=-24.816 dataset=MatBench index=394 pbc="T T T" +Cr 0.89109526 0.56988997 2.22138367 +Ga 2.67147607 1.70904709 6.66409159 +Ni 1.78179536 1.13975349 4.44136036 +Ni -0.00017640 -0.00098347 0.00136507 +12 +Lattice="6.3150617316 0.0026624687 3.0728162355 2.4120309227 5.8353625797 3.0726540135000002 0.0179470332 0.011785177 7.9848273972" Properties=species:S:1:pos:R:3 material_id=wbm-2-42780 energy=-54.69 dataset=MatBench index=395 pbc="T T T" +Cs 1.74853718 1.16607821 4.51360605 +Cs 7.00714038 4.68067021 9.60894128 +Pd 3.15910228 0.00053678 1.53313586 +Pd 4.36543450 2.92076215 3.07348332 +Pd -0.00274453 0.00054350 0.00303861 +Pd 1.20465557 2.91907059 1.53925425 +S 5.07966413 1.34060822 9.51584113 +S 3.66471591 4.50993426 4.61237873 +S 1.99998898 1.33980293 8.02412678 +S 3.17634379 4.18435512 9.51759648 +S 5.56624030 1.66547555 4.61573987 +S 6.73817289 4.50942846 6.10951851 +4 +Lattice="3.4715752368 -1.05136e-05 0.0003274385 -1.735724845 3.0061204436 0.0001582637 0.0008995401 0.0009400339 6.7503076672999995" Properties=species:S:1:pos:R:3 material_id=wbm-1-26380 energy=-24.17 dataset=MatBench index=396 pbc="T T T" +Li 0.00086963 -0.00051194 3.37468036 +Ta -0.00060680 0.00041080 0.00071441 +Se -0.00017051 2.00488634 1.67785104 +Se 1.73726245 1.00273479 5.07270142 6 -Lattice="4.3048326121 0.0029558884 -0.0024052615000000003 0.0016435791 4.3275077389 2.5739320724 -0.0030282235 0.0586005213 5.0470068515" Properties=species:S:1:pos:R:3 material_id=wbm-5-7706 energy=-34.653 dataset=MatBench pbc="T T T" -Tb -0.01897563 -0.06760699 0.07713575 -Fe 2.15674466 2.19064844 1.47144530 -Fe 2.15437409 -0.01954058 2.18726281 -Fe 2.15449662 2.50014791 3.64370476 -Ag 0.00379367 2.82632726 5.18859533 -Ag 0.00404626 1.34667432 2.67012599 +Lattice="3.3574906005000003 0.0012625649 0.0014687155 0.0027446353 5.6535630121 -0.0764218267 0.0030020748000000002 -0.1379539172 5.9868222072" Properties=species:S:1:pos:R:3 material_id=wbm-4-38292 energy=-32.757 dataset=MatBench index=397 pbc="T T T" +V 1.67688302 3.14929021 -0.07901963 +Co 0.00310858 -0.21876004 0.04013911 +Se -0.00054420 3.59336356 4.25379079 +Se 1.68241258 4.80684850 1.52893393 +Se 1.68685071 0.69688072 4.79988454 +Se 0.00039095 1.83227065 1.24106415 8 -Lattice="4.0790175713 0.0001958568 0.0003926646 0.0005555491 6.1608710124 -0.0002356437 0.0006421791 -0.0002563671 6.632429261" Properties=species:S:1:pos:R:3 material_id=wbm-5-20230 energy=-33.027 dataset=MatBench pbc="T T T" -Ba 3.05769584 5.53633048 1.65886305 -Ba 1.01827387 0.62474971 4.97531849 -Cu 1.02073950 3.61187002 3.73636521 -Cu 3.06082154 2.54821455 2.89678822 -Cu 3.06031555 2.54873100 0.41920318 -Cu 1.02084090 3.61103500 6.21188567 -Si 1.02099211 2.40962566 1.65788465 -Si 3.06094124 3.75267942 4.97403662 -5 -Lattice="3.652847748 0.0067059367 -1.447500561 -0.5759419705000001 3.6049606847 -1.4499584806 0.1840223592 0.2124641978 5.797346579" Properties=species:S:1:pos:R:3 material_id=wbm-2-37876 energy=-30.43 dataset=MatBench pbc="T T T" -Dy -0.00508172 0.00139854 -0.00016578 -P 1.91353848 2.24108762 -0.50709345 -P 1.35038336 1.58143539 3.40673912 -Pd 0.57503436 2.81264124 1.45106364 -Pd 2.68798178 1.01169884 1.44923154 +Lattice="5.1300804081 -6.0174900000000006e-05 -2.4482316821 -1.1691809 4.9948674306 -2.4483587975 -0.0008107012 -0.0011902481000000001 6.5940870202" Properties=species:S:1:pos:R:3 material_id=wbm-1-40774 energy=-46.736 dataset=MatBench index=398 pbc="T T T" +K 0.40533077 3.74513489 0.84844841 +K 3.55473418 1.24834913 0.84957831 +K 1.97980249 2.49720680 -2.44958653 +Ti -0.00077590 -0.00060084 0.00108480 +O 0.34502356 0.43522111 4.87151112 +O 4.35119374 1.41750866 -1.63264669 +O 0.38797605 4.55965654 -1.63341194 +O 2.83743128 3.57577830 1.78921684 6 -Lattice="4.2341728025 0.0019350589 -0.0005179455 -2.1154105756 3.6670318101 0.00036932940000000003 -0.0013803173000000001 0.0003399079 11.3780628455" Properties=species:S:1:pos:R:3 material_id=wbm-5-17820 energy=-33.076 dataset=MatBench pbc="T T T" -Er -0.00183067 -0.00039456 1.77944835 -Er -0.00185899 -0.00098210 9.59883716 -Rh 2.12114962 1.22466517 0.06043941 -Rh 0.00116523 2.44639116 11.31949245 -I -0.00074977 2.44549894 3.71836611 -I 2.11550808 1.22377486 7.65730782 +Lattice="3.8365152679000003 0.0003785352 -0.0001517044 0.000605353 5.0688094938 -2.9258025866 -0.00022754830000000002 0.0002634232 5.852061445" Properties=species:S:1:pos:R:3 material_id=wbm-3-1124 energy=-29.637 dataset=MatBench index=399 pbc="T T T" +Ba -0.00254032 0.00115909 -0.00070188 +Al 0.00044996 3.37976997 0.00013335 +Al -0.00011550 1.68952999 2.92614110 +Pd 1.91905008 2.53511397 1.46266952 +Pd 1.91967654 2.53243155 -1.46183981 +Pd 1.91900776 0.00070907 2.92588787 +12 +Lattice="4.0022978099 -0.00027665510000000003 0.001251198 -0.0004746586 6.680030575 0.0012299265 0.0025338680000000003 0.0014546738000000001 8.5320214832" Properties=species:S:1:pos:R:3 material_id=wbm-3-67227 energy=-57.021 dataset=MatBench index=400 pbc="T T T" +Sc 1.00252661 3.66695983 6.98181165 +Sc 3.00036314 6.35397922 2.72425361 +Sc 3.00007042 3.01392229 1.54675269 +Sc 1.00092799 0.32829332 5.81673811 +Cd 3.00289764 2.40647415 4.78230379 +Cd 1.00142631 4.27764106 3.74975431 +Cd 1.00166710 0.93541913 0.51715384 +Cd 3.00524262 5.74536319 8.01734417 +Pd 1.00092226 4.83690411 1.11056492 +Pd 1.00149857 1.49736671 3.15868810 +Pd 3.00576795 1.84294231 7.42440410 +Pd 3.00283152 5.18198623 5.37724637 4 -Lattice="3.9899769518 0.0001914032 2.3036062402 1.3302188205 3.7618907906 2.3035264867 7.3759e-06 -9.24604e-05 4.6071997053" Properties=species:S:1:pos:R:3 material_id=wbm-1-33875 energy=-24.376 dataset=MatBench pbc="T T T" -Na 1.32995504 0.94027730 2.30350574 -Zr 3.99046948 2.82143244 6.90907189 -Pt -0.00030415 0.00047742 0.00081152 -Pt 2.66017372 1.88080121 4.60810950 +Lattice="3.9480364246 0.0005665759 1.0277079399 1.8407436845 3.4933416406 1.028154092 -0.110432475 -0.06560559 8.5273916716" Properties=species:S:1:pos:R:3 material_id=wbm-2-2854 energy=-13.758 dataset=MatBench index=401 pbc="T T T" +K 2.83928652 1.71429230 5.29172182 +Al 0.00021623 0.00053492 0.00075493 +Te 1.55139088 0.93533304 2.13942966 +Te 4.12662782 2.49229369 8.44297415 10 -Lattice="4.3258412833 -5.93884e-05 -0.00012106560000000001 -5.9339e-05 4.3289324559 0.0016251079 -0.0003166913 0.0040191124 10.2378914933" Properties=species:S:1:pos:R:3 material_id=wbm-4-331 energy=-44.368 dataset=MatBench pbc="T T T" -Dy 3.24664051 3.25265550 7.71384791 -Dy 1.08352645 1.08499285 2.51918276 -Al 3.24206695 3.24426799 1.32829854 -Al 3.24623426 1.08520697 5.11823812 -Al 1.08050358 1.08616286 8.91274256 -Al 1.07989696 3.24832166 5.12052253 -Au 1.08355415 1.08266348 6.47458987 -Au 1.07898133 3.24914286 10.23923031 -Au 3.24373774 1.08397700 10.23983226 -Au 3.24186769 3.25108808 3.76643907 +Lattice="5.0704742184 -5.8675e-05 2.9271973005 1.6899662195 4.7807142813 2.9274337881 -0.0001989406 0.0001489595 5.8547391614" Properties=species:S:1:pos:R:3 material_id=wbm-2-35613 energy=-61.635 dataset=MatBench index=402 pbc="T T T" +Ba 5.07159637 3.58365198 8.78106448 +Ba 1.69220414 1.19298055 2.92645027 +In -0.00073778 -0.00089553 -0.00133327 +Sb 3.37942391 2.39013382 5.85432336 +O 2.56672812 3.54313265 7.26536928 +O 4.19307941 1.24087051 7.26601508 +O 2.56480536 3.54375901 4.44539980 +O 5.00805522 3.54182308 5.85581274 +O 4.19497376 1.23954489 4.44365525 +O 1.75095822 1.23861962 5.85540914 5 -Lattice="3.8189571381 -0.0009985598 -1.4705962219 -0.5617461644 3.7749520912000003 -1.4712588962 -0.0734915195 -0.0862113208 5.4972869394" Properties=species:S:1:pos:R:3 material_id=wbm-4-28926 energy=-38.464 dataset=MatBench pbc="T T T" -Yb -0.00210214 0.00118586 -0.00059568 -P 2.02486321 2.34509090 -0.44759423 -P 1.15832594 1.34168123 3.00439417 -Os 0.49881213 2.78810905 1.27858650 -Os 2.68753977 0.89941736 1.27607288 +Lattice="2.6965492396 0.0004527428 -0.780547618 -0.225402128 2.6881729972 -0.7808406750000001 0.1087023974 0.11765861550000001 5.4273763384" Properties=species:S:1:pos:R:3 material_id=wbm-1-20313 energy=-17.672 dataset=MatBench index=403 pbc="T T T" +Li 0.94406404 1.02357848 3.25898467 +Li 1.63897811 1.78012122 0.60847865 +Ni -0.00168153 0.00014234 0.00017320 +H 0.41657373 0.45405489 1.44126049 +H 2.16176467 2.35467176 2.42307909 +3 +Lattice="3.8315566741 0.0001502548 0.0008138299 0.0005745132 3.4103433877000002 1.9639565797 0.0008648989 -0.00808295 3.9419153647" Properties=species:S:1:pos:R:3 material_id=wbm-4-20014 energy=-17.427 dataset=MatBench index=404 pbc="T T T" +Mg 0.00063012 0.00032001 -0.00074644 +P 1.91618089 2.26879516 3.93975516 +Ir 1.91618507 1.13329553 1.96767704 6 -Lattice="5.7688673054 -0.0008775769 -2.8517433991 -1.405433887 5.6023291377 -2.8466313449 -0.0076428609 -0.0031463952000000002 7.2561996761" Properties=species:S:1:pos:R:3 material_id=wbm-1-14270 energy=-15.83 dataset=MatBench pbc="T T T" -Cu 2.18143327 2.80061664 -2.84908038 -Sn 0.37911788 4.20165107 0.78237158 -I 2.82883927 3.47189018 2.03101955 -I 4.36819100 1.99302488 -1.80018433 -I 0.98096577 4.85917149 -1.92090463 -I 0.53907063 0.87093611 4.80343120 -9 -Lattice="4.5535846693 0.0002067983 2.6293269923 1.5179932623 4.2939577824 2.629337718 -0.00013131120000000002 0.00010512480000000001 5.2586612048" Properties=species:S:1:pos:R:3 material_id=wbm-3-9007 energy=-54.436 dataset=MatBench pbc="T T T" -In 1.51759116 1.07440433 2.63012738 -In 4.55512868 3.22111773 7.88761283 -Co 2.23621552 3.27762136 6.64442045 -Co 4.63517618 3.27954302 5.25875198 -Co 2.23613588 3.27897119 3.87275466 -Co 3.83569247 1.01521545 3.87218151 -Co 3.83432343 1.01580373 6.64507167 -Co 1.43498456 1.01482075 5.25938378 -B 3.03626193 2.14671610 5.25766763 +Lattice="4.5012408811 -0.11948759390000001 2.3447809189 1.379269968 4.2851062537 2.3439163135 -0.1566483498 -0.1120873486 5.0729332324" Properties=species:S:1:pos:R:3 material_id=wbm-1-28356 energy=-23.671 dataset=MatBench index=405 pbc="T T T" +Mg 3.24430633 3.39995896 8.19833070 +Mg 1.09091323 1.87527347 4.52458508 +Mg 4.17282139 0.75160493 4.44896664 +Pd 2.55941202 1.25629840 7.02652936 +Pd 3.31753351 3.45902734 5.66257044 +Pd 1.14731141 3.56468833 1.95993493 8 -Lattice="4.8752978118 -0.0003021622 2.8149356212 1.6249168095000002 4.5958530151 2.8147582256 0.00019652150000000002 -7.82974e-05 5.6295308502" Properties=species:S:1:pos:R:3 material_id=wbm-1-15965 energy=-50.304 dataset=MatBench pbc="T T T" -Mg 3.24949645 2.29812014 5.62869788 -Ta -0.00002310 -0.00007487 -0.00082401 -F 1.60503302 1.13509355 5.63090871 -F 4.89584152 3.46019315 5.63123473 -F 2.42649564 3.46194307 4.20440014 -F 4.07296777 1.13527377 7.05480308 -F 2.42813408 3.46037820 7.05392121 -F 4.07349359 1.13322690 4.20414470 +Lattice="5.8062467394 -0.0669818518 -2.2814233947 -3.3393369009000002 5.1815645702 -0.9546589228000001 -0.6604998776000001 0.0710218065 6.2111329444" Properties=species:S:1:pos:R:3 material_id=wbm-2-43059 energy=-38.876 dataset=MatBench index=406 pbc="T T T" +Ba -0.00186794 -0.00345653 0.00006249 +Sn 3.80932924 2.56333818 0.34643190 +Pd 1.56818971 1.32311061 3.28264761 +Pd 0.23690379 3.86286324 -0.30984511 +S 5.18255496 0.41079936 0.76618063 +S -1.73405392 2.61985039 0.05241198 +S 1.39828561 2.55942756 1.28113921 +S -1.23378385 4.78019220 3.85294303 +7 +Lattice="3.9149660629 0.0013465779000000002 0.0006885866 -1.9568597728000001 5.0666690608 -3.6398424471 0.0015480712 -0.8731834017000001 5.6187595033" Properties=species:S:1:pos:R:3 material_id=wbm-3-68621 energy=-40.894 dataset=MatBench index=407 pbc="T T T" +In 0.00148321 3.15739695 0.41204720 +In 1.95848954 1.03950991 1.56127294 +Fe 1.95712019 1.79252873 -1.02492861 +Fe 0.00061935 -0.01930494 -0.01136301 +Fe 0.00275989 2.40863210 3.01446992 +Si 1.95749553 3.89879368 -1.74529922 +Si 0.00099539 0.30694023 3.73261765 6 -Lattice="4.5152029638 0.0007485407 0.0028371089 -2.2569534167 3.9111563256 -0.0019135828 0.0045134526000000005 -0.0009235245000000001 7.128750302" Properties=species:S:1:pos:R:3 material_id=wbm-2-43796 energy=-35.879 dataset=MatBench pbc="T T T" -Tm 0.00114696 -0.00045406 0.04418709 -Tm 0.00352214 0.00134429 3.60741155 -Sb 0.00096686 2.60808105 2.05161794 -Sb 2.26069801 1.30396335 5.61481525 -Pt 0.00230918 2.60656546 4.96951265 -Pt 2.25905833 1.30201747 1.40786079 -9 -Lattice="3.9573777687 0.0001645313 -3.11e-05 0.0002665192 5.7555509704 -3.322741796 -5.24647e-05 0.0001126899 6.6456787862999995" Properties=species:S:1:pos:R:3 material_id=wbm-1-3859 energy=-63.342 dataset=MatBench pbc="T T T" -Zr 1.97913351 3.40572148 -1.96675655 -Zr 1.97922694 2.35053147 1.35592531 -Zr 1.97950138 0.00149267 3.93273699 -As 1.97869391 -0.00067237 0.00133880 -As 0.00118128 1.91808058 3.32267425 -As 0.00172955 3.83773253 -0.00006299 -Pd -0.00084511 0.00043090 1.71945360 -Pd -0.00146680 4.26470973 2.46297426 -Pd -0.00175696 1.48929307 -0.85953488 -5 -Lattice="2.9223582474 -0.0002355991 -0.0022312798 0.0006839054 4.2284047812 -1.0647762208 -0.0057898091 -0.4012800845 7.241851481" Properties=species:S:1:pos:R:3 material_id=wbm-5-14288 energy=-39.105 dataset=MatBench pbc="T T T" -Nb 1.45509979 2.59223744 1.32431937 -Nb 1.45387538 1.23395165 4.85264153 -Rh -0.01031707 0.66761884 2.61454738 -Rh -0.00840058 3.15417693 3.56197214 -Pb 0.02188892 0.00602892 -0.00156112 -4 -Lattice="4.3383487601 -0.0008366616 2.5024031569 1.4452061238 4.0910040147 2.503344866 -0.0029327788000000003 -0.0009199691 5.0120807368" Properties=species:S:1:pos:R:3 material_id=wbm-2-51514 energy=-18.903 dataset=MatBench pbc="T T T" -La 4.33639152 3.07099760 7.51160474 -Eu 1.44743625 1.02312723 2.50802168 -Zn 2.88903536 2.04315103 5.00628253 -Zn 5.78163070 4.08676666 5.00657218 +Lattice="3.846391069 -0.0004014448 -0.0003184087 1.9228478344000002 3.3304798849 -0.0007066839 -0.0005423951 -0.0010814212 6.7681206646" Properties=species:S:1:pos:R:3 material_id=wbm-4-18517 energy=-33.068 dataset=MatBench index=408 pbc="T T T" +Sr -0.00091814 0.00012427 -0.00099531 +Li -0.00008673 -0.00047590 3.38677085 +Co 3.84539095 2.21839408 4.22862892 +Co 1.92358875 1.11039763 2.53802009 +P 3.84640820 2.22029771 2.03617189 +P 1.92273880 1.10871555 4.72965504 +6 +Lattice="3.7206259147000003 -9.227520000000001e-05 -0.0003561362 -9.22866e-05 3.7214284045 0.0001369818 -0.0006279354000000001 0.0002291672 6.1703397519" Properties=species:S:1:pos:R:3 material_id=wbm-2-20722 energy=-40.512 dataset=MatBench index=409 pbc="T T T" +Ge 0.93052735 0.93188758 1.63607595 +Ge 2.78937300 2.79240123 4.53467024 +Rh 0.93028472 2.79031240 0.00035317 +Rh 2.79088733 0.92990366 -0.00176158 +Rh 0.92972001 0.92850361 3.99160409 +Rh 2.78955263 2.79145823 2.17908018 +12 +Lattice="3.7033521279 0.000601859 -0.9928577519 0.0005878120000000001 5.8939925335000005 -0.0015269628 0.037492095 -0.0018444226 7.532638939" Properties=species:S:1:pos:R:3 material_id=wbm-3-13090 energy=-78.265 dataset=MatBench index=410 pbc="T T T" +Ca 1.46954736 4.41963017 5.47192307 +Ca 2.27061980 1.47217650 1.06040680 +Fe 3.17992917 0.42230428 4.45771683 +Fe 0.56019116 5.47228979 2.08093462 +Fe 0.55994739 3.36692251 2.08657820 +Fe 3.18230293 2.52645130 4.45970730 +Fe 0.00318709 2.95525681 0.00133534 +Fe 0.00153792 -0.00662430 -0.00170953 +Fe 1.60472303 1.47200801 5.98392391 +Fe 2.13535917 4.41624493 0.55278822 +Pt 0.97892854 1.47225343 3.64777119 +Pt 2.76118052 4.42183264 2.88913180 +12 +Lattice="3.5836500129 -0.0002021998 -0.0004847128 -0.0002779298 4.9628100467 -3.53332e-05 -0.0010112057 -2.676e-05 7.4434365376" Properties=species:S:1:pos:R:3 material_id=wbm-2-31884 energy=-53.218 dataset=MatBench index=411 pbc="T T T" +Zn 2.68653609 3.15743342 6.77957010 +Zn 0.89601086 1.80644296 0.66253665 +Zn 2.68683263 0.67507862 4.38397989 +Zn 0.89545150 4.28749980 3.05817983 +Ni 2.68708871 3.12178813 4.32417595 +Ni 0.89522670 1.83963491 3.11913856 +Ni 2.68658801 0.64097317 6.84086534 +Ni 0.89573698 4.32136738 0.60264433 +Ni 2.68746292 3.04810349 1.84798434 +Ni 0.89480525 1.91429755 5.59480323 +Ni 2.68770419 0.56705779 1.87344966 +Ni 0.89472143 4.39580929 5.57017104 +12 +Lattice="6.3137356172 0.0062845704 -0.0112666753 0.0119353384 5.5002474749 -1.9261586263 -0.013044411300000001 0.38501994840000003 5.8020320374" Properties=species:S:1:pos:R:3 material_id=wbm-3-51087 energy=-53.218 dataset=MatBench index=412 pbc="T T T" +K 1.29704483 2.84525035 3.67668731 +K 1.28843551 4.51613616 1.18287050 +K 4.44932253 3.01761674 0.19091599 +K 4.45111268 1.38013578 2.70446186 +Mg 4.84770009 5.13588232 3.37497216 +Mg 1.69171868 0.75513532 0.49252615 +O 5.54979242 3.68685374 2.42431439 +O 2.39318010 2.20240801 1.44364444 +O 2.97120686 0.39381919 4.87809047 +O -0.17513583 5.52508053 -1.01257051 +O -0.18458353 1.22882168 5.42459135 +O 2.98222928 4.65588751 -1.58159717 +8 +Lattice="3.5469721202 0.000173649 0.0003550758 -5.74121e-05 6.4715465184 -3.7371141718 0.000758319 -0.0009514237 7.472580526" Properties=species:S:1:pos:R:3 material_id=wbm-5-7652 energy=-43.391 dataset=MatBench index=413 pbc="T T T" +Y 1.77390765 3.75406897 2.16777680 +Y 1.77335177 2.71591670 -1.56726914 +Y 1.77370998 0.00066982 3.13690422 +Tl -0.00084236 1.56365648 0.90152096 +Tl -0.00180483 4.90710940 -2.83521976 +Tl 0.00083897 -0.00052997 5.66790749 +Fe 0.00151937 4.31699811 -0.00089669 +Fe 0.00188036 2.15415625 3.73620779 +8 +Lattice="3.1960348557 0.0005575280000000001 -0.00011110320000000001 -1.5975345902 2.7700681762 3.33888e-05 -0.00044552860000000004 -0.00010750850000000001 12.0268056699" Properties=species:S:1:pos:R:3 material_id=wbm-2-24812 energy=-44.431 dataset=MatBench index=414 pbc="T T T" +Li 0.00071027 -0.00249768 0.00176849 +Li 0.00127004 -0.00299717 6.01518839 +Mn -0.00037454 0.00064402 9.01938363 +Mn -0.00051977 0.00131021 3.00490399 +S 1.59793203 0.92469398 10.36101155 +S 1.59636705 0.92460379 7.67910474 +S 0.00021493 1.84764518 4.34756534 +S -0.00015883 1.84747283 1.66473824 +8 +Lattice="3.6538397794 -0.0008534321 0.00018775090000000002 -1.8278353657 6.1480825425 -0.0004873327 0.0005358015 -0.0005805053 9.2526151729" Properties=species:S:1:pos:R:3 material_id=wbm-4-38588 energy=-63.455 dataset=MatBench index=415 pbc="T T T" +Y 0.00169200 5.16114959 6.93674362 +Y 1.82424796 0.99265978 2.31469251 +Y -0.00263107 1.73774895 8.65728290 +Y 1.82729356 4.39319777 0.58338762 +Y 1.82691498 4.40200535 4.02914083 +Y 0.00033876 1.75317428 5.21879278 +Re 1.82849589 3.09972554 6.95137044 +Re -0.00019121 3.04693320 2.31785165 +8 +Lattice="3.9314331586 -0.0002902301 -0.0004168822 -1.9659680719 3.4037034928 0.0004716179 -0.001435649 0.0010396709 13.1620302974" Properties=species:S:1:pos:R:3 material_id=wbm-2-4082 energy=-61.759 dataset=MatBench index=416 pbc="T T T" +Hf -0.00269802 2.26762984 1.30461401 +Hf 1.96682653 1.13633882 7.88536155 +Hf -0.00075096 2.26992477 5.27741099 +Hf 1.96305757 1.13448330 11.85796483 +Bi 1.96294008 1.13432109 3.29013339 +Bi 0.00200517 2.26969001 9.87032739 +As -0.00122929 -0.00018968 0.00056343 +As 0.00121940 0.00168051 6.58089468 +8 +Lattice="6.3917218032 0.042773098 0.0021732646 -1.9262824019 6.0828600419 -0.0010029263 0.0020559113 -0.0004345687 5.7374784623" Properties=species:S:1:pos:R:3 material_id=wbm-2-38927 energy=-27.715 dataset=MatBench index=417 pbc="T T T" +Rb 5.64670882 1.95685220 4.30619368 +Rb -1.17363317 4.16447449 1.43188235 +Rb 4.33293064 0.17052107 1.43619761 +Rb 0.13708453 5.95648829 4.30365631 +P 1.15650308 1.58510488 1.43457982 +P 3.31299288 4.53625128 4.30270224 +Pd 2.22845365 3.06439936 2.86962886 +Pd 2.22791286 3.06692003 0.00101511 5 -Lattice="3.7967573713 -0.0003793726 1.7354951292 1.8876752173 4.6076319335 0.8901602146 -0.0054618352 -0.0017762930000000002 5.0334026451" Properties=species:S:1:pos:R:3 material_id=wbm-2-101 energy=-15.368 dataset=MatBench pbc="T T T" -Ag 1.50762204 1.86500992 1.72257543 -Ag 2.66060049 0.93489705 4.22110807 -Ag 3.01791484 3.66997393 3.43838036 -Ag 4.17103782 2.74230253 5.93652834 -Sn 0.00076631 -0.00123090 -0.00047623 +Lattice="3.4204843891 -8.71993e-05 -1.2978101474 -0.4925152922 3.3855972194 -1.2978690705 -0.0483350655 -0.0559511714 5.0287526936" Properties=species:S:1:pos:R:3 material_id=wbm-5-15974 energy=-34.996 dataset=MatBench index=418 pbc="T T T" +Fe 0.46217507 2.51057937 1.21686495 +Fe 2.41832104 0.81778965 1.21537029 +Ni 2.92625688 3.38740412 -2.59469665 +P 1.80886411 2.09168936 -0.38924462 +P 1.07153817 1.23707055 2.82223640 +7 +Lattice="2.9798817135 0.0002182627 -0.8289686137000001 -0.4166938331 5.040204131 -1.4998646512 -0.1232149027 0.42515928540000003 5.3295702324" Properties=species:S:1:pos:R:3 material_id=wbm-2-7515 energy=-75.501 dataset=MatBench index=419 pbc="T T T" +Ta 0.98288380 1.01314394 3.53297305 +Ta 1.45640330 4.45342231 -0.53215787 +Mo 0.22387339 1.94224756 0.80322623 +Mo 2.21650050 3.52147134 2.19737047 +C -0.00027126 -0.00005663 -0.00017938 +C 0.37027526 4.00573189 1.33018574 +C 2.07025395 1.46078465 1.67079266 6 -Lattice="3.3065944706 0.0004992448 -0.0013511968 0.0006679854 4.3686614691 -0.0008852377 -0.0009608475000000001 -0.0016015915 9.0028794835" Properties=species:S:1:pos:R:3 material_id=wbm-3-65451 energy=-34.029 dataset=MatBench pbc="T T T" -Cr 3.30506406 2.18461275 8.41728707 -Cr 1.65371203 -0.00130656 0.58540013 -S 1.65446721 2.18370142 0.95876870 -S 3.30538567 -0.00063307 8.04165174 -I 1.65091023 2.18214477 6.20334665 -I 0.00165759 0.00141550 2.79611812 +Lattice="4.1598585875 0.0437758388 1.2558678404 1.8816464375000002 3.2528558633999998 1.4210920793000001 0.1143289447 0.3149471199 6.9410577754" Properties=species:S:1:pos:R:3 material_id=wbm-4-25282 energy=-45.978 dataset=MatBench index=420 pbc="T T T" +Ba 3.07579185 1.87720797 4.83867848 +Hf -0.13141347 -0.48999599 -0.11765198 +O 3.84738185 2.66141557 2.11801971 +O 2.34615054 1.14849538 7.57392272 +O 0.72451320 0.58280437 5.21952383 +O 5.52716095 3.24901975 4.41255162 +10 +Lattice="5.7843246662 0.0543072704 -0.8710091666 -0.545813349 5.8452479656000005 -3.366201613 0.1208849374 -0.0206819794 6.7609070474" Properties=species:S:1:pos:R:3 material_id=wbm-3-64549 energy=-63.299 dataset=MatBench index=421 pbc="T T T" +Ba 1.14390218 3.83783456 -0.32117970 +Ba 4.28216114 2.04505873 2.80442223 +Nb 2.22700433 5.83041195 -3.77441810 +Nb 5.67085765 0.08970617 -0.84815069 +S 1.71179052 0.99497050 1.48909307 +S 4.33560292 2.05698287 -0.63174498 +S 3.70211329 4.88068808 1.04041466 +S 4.10191282 4.91894999 -2.28316854 +S 1.05085283 3.81798226 3.13480396 +S 1.34174222 0.96961963 4.81203558 6 -Lattice="4.1901649579 0.0001896017 -0.0004338429 0.0005433698 4.8869581273 -2.8217979093 -0.0006177154 0.0002244452 5.6439845687" Properties=species:S:1:pos:R:3 material_id=wbm-4-36755 energy=-37.979 dataset=MatBench pbc="T T T" -Yb -0.01278967 0.00642888 -0.00234696 -Sn 0.00268514 3.25991756 -0.00015084 -Sn 0.00212817 1.63134499 2.82228840 -Ir 2.09764994 2.43758522 1.40862364 -Ir 2.09826810 2.43930222 -1.40738962 -Ir 2.09715706 0.00007067 2.82269795 +Lattice="4.568005877 0.0002132872 2.6373615629 1.5229397652 4.3069324462 2.6372402275 0.0002025571 -5.3732000000000005e-06 5.2743722784" Properties=species:S:1:pos:R:3 material_id=wbm-1-1090 energy=-35.263 dataset=MatBench index=422 pbc="T T T" +Zr 3.04367247 3.76841769 7.91307504 +Zr 3.04580142 0.53927188 2.63881100 +Al 3.04595055 2.15335716 5.27427603 +Al -0.00000470 0.00037098 2.63668128 +Al 0.76239269 2.15270491 3.95523760 +Al 0.76205219 2.15351498 1.31699268 +8 +Lattice="3.4064183892 -0.0003681654 0.0004427802 -0.000710315 4.3116759149 -1.5165841013999999 0.0008873023000000001 0.055145346500000005 6.5742464721000005" Properties=species:S:1:pos:R:3 material_id=wbm-1-46458 energy=-65.408 dataset=MatBench index=423 pbc="T T T" +V 2.55485091 3.37511930 2.62769347 +V 0.85156986 0.99225352 2.43123090 +V 2.55376492 1.18441708 0.03476075 +V 0.85180713 3.18225849 5.02284968 +Co 2.55633093 1.60772906 4.06950575 +Co 0.85157529 2.75702363 0.98696279 +P 2.55414342 3.71558794 0.08409226 +P 0.85233904 0.65142334 4.97532497 +11 +Lattice="3.5102676665 -0.0004351819 0.0007434405 -0.0011289194 7.76396269 -0.4821472721 0.0021194774 0.0716020851 9.610265487" Properties=species:S:1:pos:R:3 material_id=wbm-4-38601 energy=-59.378 dataset=MatBench index=424 pbc="T T T" +Y 1.75836738 1.64854845 4.08286321 +Y 1.75563717 6.30787117 1.09553605 +Y 1.75594111 6.19434570 5.04109184 +Y 1.75639301 1.51864798 8.03705682 +Tl 0.00039694 3.58485152 6.17130337 +Tl 0.00085711 6.61430539 7.88458437 +Tl -0.00346230 3.87959398 -0.23513154 +Tl 0.00383108 1.20769733 1.23362275 +Tl -0.00312027 4.25832877 2.96109771 +Ru 0.00086287 7.21050102 3.01720689 +Ru -0.00078042 0.63424356 6.11177285 4 -Lattice="3.6493668268 0.0001510594 2.1069868627 1.2166830834 3.4402707225 2.1068395665 0.00024286850000000001 -8.6717e-06 4.2135530698" Properties=species:S:1:pos:R:3 material_id=wbm-1-30077 energy=-22.376 dataset=MatBench pbc="T T T" -Mn 1.21732143 0.85938455 2.10694261 -Zn 3.64951365 2.58059900 6.32045302 -Pd -0.00029251 0.00009886 0.00028446 -Pd 2.43289660 1.72053726 4.21338916 +Lattice="4.0060264358 0.0002757149 -0.00025431790000000003 0.0002757209 4.0068287464 -0.0005818612 -0.0002543212 -0.0005818581 4.0064828324" Properties=species:S:1:pos:R:3 material_id=wbm-1-60533 energy=-13.404 dataset=MatBench index=425 pbc="T T T" +Zr -0.00032706 0.00000326 0.00049914 +Zn 0.00121013 2.00280140 2.00254740 +Zn 2.00261711 2.00277801 -0.00021253 +Zn 2.00254765 0.00093993 2.00281265 +6 +Lattice="3.4029842643 -0.00027001600000000004 -0.0006983799 -0.0002699974 3.4023811568 7.33706e-05 -0.0021078169 0.0002218041 10.1314939243" Properties=species:S:1:pos:R:3 material_id=wbm-1-53010 energy=-50.45 dataset=MatBench index=426 pbc="T T T" +Nb 0.85022022 0.84935247 7.70992051 +Nb 2.55070737 2.54953358 2.42302846 +Nb 2.54896204 2.55530933 9.39893713 +Nb 0.85102125 0.85337126 0.73156104 +Se 2.55166245 2.55026801 6.66815343 +Se 0.84924605 0.84916422 3.46100616 +8 +Lattice="6.0494173594 -0.0009069688 2.69878401 -1.2068917019 5.9262602514000005 2.6995624020999998 -0.0014438807 -0.0006994543000000001 8.124748241" Properties=species:S:1:pos:R:3 material_id=wbm-5-21314 energy=-31.363 dataset=MatBench index=427 pbc="T T T" +Sr -0.58652557 2.98463866 9.43120083 +Sr 1.79941630 5.90430240 4.08765312 +Sr 3.62690677 4.44481194 8.11385847 +Sr 1.21043013 1.47742478 5.41440898 +Bi 4.23948934 1.48645708 6.75879860 +Te -1.20751835 5.92428174 2.70127646 +Te 2.42129399 2.96211581 2.70217915 +Te 0.60596933 4.44244959 6.75903315 12 -Lattice="4.1334404855999995 1.62232e-05 -0.0021795333 0.0021907591 8.9904459461 -3.9793947769 -0.005596250200000001 0.0735763096 10.4408472561" Properties=species:S:1:pos:R:3 material_id=wbm-4-30783 energy=-55.32 dataset=MatBench pbc="T T T" -Rb 3.10088556 2.00910577 1.55607947 -Rb 1.03266203 7.04707202 4.89489094 -Tm 1.03101442 2.88526920 7.48657959 -Tm 3.10109132 6.18377465 -1.02928646 -Te 1.03426018 1.80850013 4.70575783 -Te 3.09602983 1.02747078 8.52059675 -Te 3.09530627 4.84758404 6.79937441 -Te 3.09792686 7.25552925 1.75531703 -Te 1.03136613 4.21860386 -0.33955782 -Te 1.02859483 8.03595139 -2.05733873 -Rh 1.03028743 8.22171663 0.52692086 -Rh 3.10078508 0.84365313 5.93630383 +Lattice="4.8954885851 0.0509229765 -1.7449164972 -2.0466228429 4.4471136565 -1.744618058 -0.0158920599 -0.0247082359 5.7580448965" Properties=species:S:1:pos:R:3 material_id=wbm-2-5943 energy=-86.387 dataset=MatBench index=428 pbc="T T T" +Co 4.50877105 0.55491525 -0.56878327 +Co 2.12047328 0.62013184 0.46581312 +Co 3.77222766 1.00331172 2.30791226 +Co 2.80677353 3.31992773 1.60135800 +B -1.78449623 4.20645797 1.50271696 +B 2.83890712 1.29645977 -1.37694141 +B 0.92925665 2.12135552 1.03086115 +B -0.22197594 2.83482911 3.90935591 +Rh -0.89325563 2.86133995 0.06339501 +Rh 1.22405814 1.50298769 2.94360934 +Rh 1.60391707 2.96308254 -0.66897488 +Rh 0.25045050 3.80346734 2.20812963 +8 +Lattice="3.9312569071 -0.0027433767000000003 0.0009280802 -1.9631370522 4.6499461183 0.0016232076 0.0019220980000000001 0.0036560570000000003 7.2395242228" Properties=species:S:1:pos:R:3 material_id=wbm-5-11921 energy=-37.571 dataset=MatBench index=429 pbc="T T T" +Mg 0.00066838 0.57494094 5.42748099 +Mg 1.96824377 4.07735527 1.81078298 +Al 0.00338617 3.29488043 6.84634644 +Al 1.96656921 1.35373325 0.39677774 +Al 1.96698138 1.35578306 3.22695157 +Al 0.00300462 3.29656098 4.01600835 +Rh 1.96901411 2.56409221 5.43235907 +Rh 0.00230012 2.08608904 1.81159491 +10 +Lattice="3.9426145618 -0.11718607800000001 -0.00046196100000000004 0.0995137093 3.943340399 0.0029208685000000002 0.0039253666 0.001897564 10.8897682638" Properties=species:S:1:pos:R:3 material_id=wbm-3-30306 energy=-66.159 dataset=MatBench index=430 pbc="T T T" +Zr 1.03105703 0.96228893 8.36523040 +Zr 3.04875126 2.87001400 2.52858060 +Ge 1.08049313 2.92480033 5.44567863 +Ge 3.05062946 2.87618493 9.33745518 +Ge 3.00086961 0.89449167 5.44582459 +Ge 1.02680188 0.95721688 1.55424536 +Pt 2.99832455 0.90064728 -0.00009836 +Pt 1.02957180 0.95370207 3.92238536 +Pt 3.05345234 2.86447725 6.96947568 +Pt 1.08065754 2.93214656 10.89233888 6 -Lattice="5.1758697852 2.24252e-05 -0.000784437 0.0004483767 4.8748032711 -2.8114138503 -0.0008544429 -0.0001949024 5.622475048" Properties=species:S:1:pos:R:3 material_id=wbm-2-52609 energy=-47.018 dataset=MatBench pbc="T T T" -Nd 2.58295799 -0.00221451 0.00193488 -Zr 0.00093512 1.68993147 0.97336392 -Zr 0.00181079 0.00083916 3.67516062 -Zr 0.00239564 3.18697207 -1.83729380 -Zr 2.58804517 3.24861482 -0.00072272 -Zr 2.58684784 1.62517073 2.80854501 -4 -Lattice="4.0476822546 -0.0045404308 2.3317285515 1.3465564281 3.8325866693 2.3298824908 -0.0009372827 -0.0021191086 4.6667662841" Properties=species:S:1:pos:R:3 material_id=wbm-4-38789 energy=-30.594 dataset=MatBench pbc="T T T" -Sm 1.34823851 0.95353008 2.33258311 -Y 4.04536107 2.87032108 6.99647983 -Ru 4.04698474 -0.00400850 6.99894548 -Ru 2.69611274 1.91238847 4.66305239 +Lattice="4.2812582098 0.0030266976000000003 0.0011298374 -2.1380075207 3.7049569235 -0.00034678030000000003 0.0017013918 0.0003292617 5.8795065001" Properties=species:S:1:pos:R:3 material_id=wbm-3-41986 energy=-43.394 dataset=MatBench index=431 pbc="T T T" +Zr -0.00078745 0.00135989 2.93919608 +Zr -0.00022205 0.00097291 -0.00056810 +Mn 2.14688275 1.23624025 1.46978816 +Mn 0.00060569 2.46959863 4.41256694 +Ga 2.14109998 1.23741398 4.40957976 +Ga 0.00317595 2.47120472 1.46976953 +8 +Lattice="4.2427309936 -0.0005675073000000001 0.0008446176000000001 -2.1218569573 3.6751706023 0.00018260850000000002 0.0016888027000000001 0.0013994285 8.1862823657" Properties=species:S:1:pos:R:3 material_id=wbm-4-2327 energy=-40.303 dataset=MatBench index=432 pbc="T T T" +Mn 0.00127485 2.45086166 2.04974529 +Mn 2.12064408 1.22489616 6.14226068 +Al 0.00016704 -0.00053992 -0.00315289 +Al 0.00110965 -0.00032378 4.08972999 +Au 0.00059438 2.45242405 7.45835588 +Au 2.12135789 1.22479799 0.73001053 +Au 2.12305372 1.22618448 3.36447613 +Au 0.00033131 2.45040667 4.82364439 +7 +Lattice="3.863140285 3.9599000000000005e-05 1.0193490127 1.7970240556000001 3.4207459054 1.0194420378 -0.0559384931 -0.0335854514 8.0380483598" Properties=species:S:1:pos:R:3 material_id=wbm-1-35029 energy=-37.412 dataset=MatBench index=433 pbc="T T T" +Sr -0.00016964 -0.00034093 0.00007794 +Ni 2.46167286 1.48822011 6.32133712 +Ni 0.77717147 0.47062675 4.87849338 +Ni 3.14160783 1.89816841 3.75875153 +Ni 4.82691180 2.91801046 5.19700086 +As 1.35882904 0.82018400 2.68538582 +As 4.24665418 2.56673136 7.38947159 9 -Lattice="3.6169708975 0.0003771887 0.0001471866 0.0005275978 6.552458513 -3.7829692071 0.00030660130000000004 -0.0007224657000000001 7.5646871279" Properties=species:S:1:pos:R:3 material_id=wbm-1-36121 energy=-75.91 dataset=MatBench pbc="T T T" -Hf 1.80768957 4.97737709 2.87415871 -Hf 1.80962797 1.57535703 -0.90881792 -Hf 1.80852806 -0.00015466 1.81491114 -Hf 0.00058606 2.63007545 1.51776109 -Hf -0.00048185 3.92095672 -2.26274692 -Hf 0.00038516 -0.00015234 4.52951777 -Ni 0.00079941 -0.00076577 -0.00152919 -Te 1.80905898 4.36983762 -0.00042730 -Te 1.80873650 2.18361998 3.78269436 +Lattice="5.1420658012 0.00060971 -6.39111e-05 -2.5705049219 4.4520604454 -0.00044633460000000004 -7.81381e-05 -0.0006526443000000001 6.2278733922" Properties=species:S:1:pos:R:3 material_id=wbm-2-35538 energy=-41.283 dataset=MatBench index=434 pbc="T T T" +Rb -0.00208165 -0.00343730 -0.00082135 +Cu 2.57133946 1.47995353 3.11239183 +I 0.00078880 2.96561166 3.11570415 +O 1.58217192 2.70322479 1.99783830 +O -1.02057345 1.73761454 1.99187210 +O -0.55869184 4.47094391 1.99748353 +O -1.58158630 2.69963246 4.23144405 +O 1.02089723 1.73262981 4.23451204 +O 0.56109611 4.47334735 4.22918107 4 -Lattice="4.0480958039 8.947310000000001e-05 2.3370397765 1.3491234068 3.8172452604 2.3376048028 -0.0003321708 0.0004571306 4.6746548914" Properties=species:S:1:pos:R:3 material_id=wbm-1-47732 energy=-23.468 dataset=MatBench pbc="T T T" -Pr 1.34947626 0.95359211 2.33641267 -Tl 4.04843552 2.86403274 7.01151241 -Rh -0.00019046 0.00054990 0.00058839 -Rh 2.69760925 1.90851305 4.67543573 +Lattice="3.9592580870000003 0.0026292368 1.9412358024 1.5067768774 3.664487865 1.9428761888000001 0.2505361715 0.17015849100000002 4.4957382882" Properties=species:S:1:pos:R:3 material_id=wbm-5-12270 energy=-25.647 dataset=MatBench index=435 pbc="T T T" +Mg 4.28780270 2.87840495 6.28422214 +Mo 1.43106669 0.95996188 2.09546359 +Pt 0.28510480 0.18925017 4.43081134 +Pt 2.82142191 1.89845437 4.25500510 8 -Lattice="4.2961016768 1.75722e-05 0.00037346300000000004 2.21091e-05 5.2531215432 0.0012468578000000001 0.0005854066 0.0015818147 6.9052266852" Properties=species:S:1:pos:R:3 material_id=wbm-3-34333 energy=-54.027 dataset=MatBench pbc="T T T" -Dy 0.00359339 3.93986461 5.12379554 -Dy 0.00261238 1.31706897 1.78395694 -In 2.14792569 1.31241961 4.30062062 -In 2.14652418 3.94013107 2.60739871 -Ir 0.00006278 1.31472509 5.95431762 -Ir -0.00084167 3.94232420 0.94938502 -Ir 2.14725609 -0.00088690 -0.00049950 -Ir 2.14690411 2.62505934 0.00181601 +Lattice="5.2925193991 -0.0021832270000000003 2.3415948093 -0.9851431785 5.1995877571 2.3397473499 0.030011459600000002 0.032642051400000004 7.1470860282" Properties=species:S:1:pos:R:3 material_id=wbm-2-30401 energy=-30.182 dataset=MatBench index=436 pbc="T T T" +Na 5.34305635 0.06098876 9.49772016 +Na 3.75908622 1.34462840 5.92840142 +As 0.76141700 4.11428703 6.07712960 +As 2.34434441 2.83171815 9.65485628 +Se 4.67927343 2.75755385 10.35693589 +Se 1.63784246 4.87279034 3.59147068 +Se 1.23941946 1.19505677 4.44258040 +Se 2.92080578 3.83364444 7.17182069 +10 +Lattice="4.1462520117 0.0001466149 -0.0002910362 0.0001466094 4.1464559501 0.0001469125 -0.0006995705 0.0003531877 9.9488095305" Properties=species:S:1:pos:R:3 material_id=wbm-2-19870 energy=-69.434 dataset=MatBench index=437 pbc="T T T" +Y 1.03670893 1.03733925 2.51714488 +Y 3.11172406 3.11055013 7.43671138 +Ge 1.03557479 3.11010199 4.97475487 +Ge 3.10876370 1.03759072 4.97431705 +Ge 3.10946091 3.10963071 1.30763721 +Ge 1.03666668 1.03732065 8.63903795 +Rh 3.10828786 3.10973901 3.69925808 +Rh 1.03608146 1.03536342 6.24845183 +Rh 1.03612460 3.11008975 -0.00087762 +Rh 3.10980185 1.03669994 -0.00191815 +4 +Lattice="3.3392782221 0.0004845261 1.9277899783999999 1.1136027784 3.1481110209 1.9276978023 -0.0001014512 -0.0001846249 3.8557556796" Properties=species:S:1:pos:R:3 material_id=wbm-1-5865 energy=-23.885 dataset=MatBench index=438 pbc="T T T" +Be 1.11295272 0.78643837 1.92812822 +Ga 3.33897926 2.36162273 5.78299815 +Fe 2.22692213 1.57430041 3.85568812 +Fe 0.00031521 0.00025487 0.00005070 +7 +Lattice="4.0846552243 -0.00025761400000000003 0.0009468780000000001 -0.0005171238 3.9366590544 -1.1638098543 0.0016778801000000001 0.11437685460000001 7.6286337279000005" Properties=species:S:1:pos:R:3 material_id=wbm-2-19784 energy=-61.675 dataset=MatBench index=439 pbc="T T T" +Sr -0.00028641 -0.00156070 -0.00124020 +Re 2.04332622 3.24467673 3.73522385 +Re -0.00008667 2.78741235 2.19144018 +Re 2.04442683 0.80678612 2.73062118 +Re 0.00132593 1.26344659 4.27525468 +Ge 2.04196002 2.33788686 0.67020613 +Ge 2.04212680 1.71394454 5.79485958 6 -Lattice="3.8073405191000003 0.0002056907 -0.0006030362 1.9038483100999999 3.2972410124 0.0002256736 -0.0014514161000000001 0.0013666026 9.6662484827" Properties=species:S:1:pos:R:3 material_id=wbm-5-16013 energy=-32.274 dataset=MatBench pbc="T T T" -Cs 0.00107932 0.00168971 4.82929750 -Nd -0.00008983 -0.00098150 -0.00127002 -Ni 3.80648271 2.19937626 7.80067063 -Ni 1.90328992 1.09938189 1.86997492 -P 3.80653574 2.19864639 2.01411122 -P 1.90145125 1.10019714 7.65208223 -8 -Lattice="3.254107312 -0.000507208 -0.001382259 -0.0005073282 3.2547117797 0.0008551757 -0.0027662478 0.0016530434 7.0372388466" Properties=species:S:1:pos:R:3 material_id=wbm-5-2831 energy=-72.524 dataset=MatBench pbc="T T T" -Ta 2.45114454 2.44344616 5.68840761 -Ta 0.81954451 0.82353898 1.34985220 -Co 2.44120435 0.81575840 3.51776643 -Co 0.81406981 2.44334449 3.51893403 -B 2.44043797 2.44402018 2.36480866 -B 0.81477587 0.81614320 4.67224911 -N 0.79613532 0.80753272 6.22286923 -N 2.42602257 2.42964631 0.81195978 +Lattice="3.9728937646 0.0012217126 -0.0003147372 0.0012217407 3.9723110116 0.0002688206 -0.0005142809 0.00041484800000000005 5.9661122405" Properties=species:S:1:pos:R:3 material_id=wbm-1-11694 energy=-25.407 dataset=MatBench index=440 pbc="T T T" +Cd 2.98095191 2.98114935 1.94501512 +Cd 0.99208978 0.99352966 4.02338626 +Co 2.98015870 0.99366633 -0.00004742 +Co 0.99470164 2.97935793 0.00021529 +Ge 2.97978425 2.98024054 4.66821794 +Ge 0.99363167 0.99348406 1.29529951 +4 +Lattice="3.8977227963 0.0004664757 2.2509552678 1.2996075632 3.6749018162000002 2.251082034 0.0007162452000000001 0.0006616898 4.5006699305" Properties=species:S:1:pos:R:3 material_id=wbm-1-24694 energy=-13.64 dataset=MatBench index=441 pbc="T T T" +Li 1.29779700 0.92020620 2.24846421 +Cd 2.59937960 1.83751789 4.50124753 +Cd 0.00051460 0.00027082 -0.00026544 +Os 3.89936831 2.75605373 6.75461455 12 -Lattice="3.6422737638 0.0001804737 -0.0006391885 0.00025364500000000004 6.1769222518 -0.0013922694000000002 -0.0013927523 -0.0019231968000000001 7.1624354302" Properties=species:S:1:pos:R:3 material_id=wbm-1-55796 energy=-76.169 dataset=MatBench pbc="T T T" -Ti 0.91056455 3.24734041 2.31631880 -Ti 0.91119084 0.16075007 1.26323383 -Ti 2.73036637 6.01386984 5.89716317 -Ti 2.73144727 2.92609527 4.84411855 -Cu 0.91012306 3.97484150 6.71971100 -Cu 2.73069084 5.29195780 3.13724481 -Cu 0.90926854 0.88449363 4.02249638 -Cu 2.73103838 2.20367329 0.44148881 -Si 2.73300585 4.55530941 0.90055656 -Si 0.90862006 1.61915395 6.26082146 -Si 2.73073114 1.46653407 2.67862062 -Si 0.90976107 4.70706410 4.48064983 -5 -Lattice="4.1093811961 -0.0032696034 0.0350163088 0.0048173427 4.1105420718 0.0165301585 -0.0188979804 -0.0075143815 4.1108136522" Properties=species:S:1:pos:R:3 material_id=wbm-1-15212 energy=-19.821 dataset=MatBench pbc="T T T" -Tl 4.05780834 4.08677014 4.13006033 -Zn 1.99993229 2.04935936 2.07333063 -F 1.99315153 4.10511383 2.08520521 -F 4.05245779 2.05954794 2.10692480 -F 1.98383222 2.04862513 4.12953033 -8 -Lattice="5.086365701 -0.0003580387 0.0004467472 -0.0003580708 5.0866762709 -0.0018068758000000002 0.0004467896 -0.0018068256000000002 5.0866965162" Properties=species:S:1:pos:R:3 material_id=wbm-2-42970 energy=-47.832 dataset=MatBench pbc="T T T" -Cr -0.00039301 -0.00081713 0.00001530 -Ni 0.00011675 2.54350047 -0.00069768 -Ni 0.00168118 -0.00018203 2.54316608 -Ni 2.54225123 -0.00040272 0.00023568 -S 3.84570174 1.23811644 3.84628592 -S 1.24087954 3.84393561 3.84374738 -S 3.84493743 3.84566751 1.23990297 -S 1.24096120 1.24146036 1.24068530 -7 -Lattice="4.6562429081 0.0014538543 9.19241e-05 0.0014538764000000001 4.6556867023 -0.0007159988 0.0001394228 -0.0011116726 7.0810599685" Properties=species:S:1:pos:R:3 material_id=wbm-3-62173 energy=-37.896 dataset=MatBench pbc="T T T" -Ta -0.00987085 0.00548224 -0.01463602 -Sn -0.00000703 2.32643434 2.00571293 -Sn 0.00216202 2.32726205 5.07343008 -Sn 2.32980149 -0.00079152 2.00501442 -Sn 2.32993024 -0.00123429 5.07263938 -Sn 2.33155554 2.32703171 -0.00226003 -Rh 0.00332232 -0.00125291 3.56181306 -11 -Lattice="4.9475926525 -0.0006087254 0.0037566303 -2.4751148376 3.6998276351 -2.0288542753 0.0026012587 0.0662790682 5.8987014514" Properties=species:S:1:pos:R:3 material_id=wbm-3-7876 energy=-86.884 dataset=MatBench pbc="T T T" -Y 2.47597989 1.53503773 0.28675556 -Y 0.01085049 2.23067368 3.58514921 -Mg 2.47424345 0.03135307 2.95173567 -B 2.47313004 3.42784771 2.23097478 -B 0.00128537 0.33732013 1.64508367 -O 2.46470495 2.03009141 2.56095276 -O -1.26079776 3.32218067 -0.71556688 -O 1.21397519 0.44261176 4.58641455 -O 3.73820447 0.44973763 4.58463872 -O 1.26271400 3.31813940 -0.71031438 -O -0.00379778 1.73533202 1.31342417 +Lattice="4.1563740679 -2.66628e-05 0.0006082156 5.4079900000000004e-05 5.8007389297 -0.00028980440000000003 0.0010537948 -0.0003909458 7.1999876433" Properties=species:S:1:pos:R:3 material_id=wbm-4-9576 energy=-70.95 dataset=MatBench index=442 pbc="T T T" +Nb 3.11761376 2.89996103 1.79985877 +Nb 1.03994369 -0.00062761 5.39962346 +Nb 3.11760324 -0.00041403 1.80072002 +Nb 1.03995147 2.89974896 5.40033089 +Ga 1.03924657 1.44844744 0.59975734 +Ga 3.11796091 1.44893208 4.20005884 +Ga 1.03983647 4.34914735 3.00001499 +Ga 3.11855151 4.34962921 6.60031052 +Cu 1.03905500 4.35204223 0.60036876 +Cu 3.11800972 1.45113612 6.60036176 +Cu 1.03929658 1.45230315 3.00006238 +Cu 3.11776869 4.35087726 4.20066559 8 -Lattice="4.936947405 0.1254777681 -0.4202928071 -0.4553780254 4.9257722255 -0.4213755082 0.10096591810000001 0.11277746550000001 4.9535962751" Properties=species:S:1:pos:R:3 material_id=wbm-5-6716 energy=-37.901 dataset=MatBench pbc="T T T" -K -0.01850433 0.00955362 0.00201092 -Lu 2.24805301 2.55058418 2.15171909 -F 1.83686301 3.88298874 3.68053190 -F 3.29806480 4.19205193 1.35430430 -F 0.59903650 2.94603362 0.92705680 -F 1.21917696 0.83225617 2.67106908 -F 2.79766503 1.41027201 0.47461777 -F 4.05851859 2.25035564 3.13043780 -5 -Lattice="3.8962929145 -0.0003867327 0.0008935032 -0.0003867182 3.8971603834 0.0003551687 0.0008935521000000001 0.0003552051 3.8964120401" Properties=species:S:1:pos:R:3 material_id=wbm-2-6037 energy=-36.926 dataset=MatBench pbc="T T T" -Lu -0.00078293 0.00105739 -0.00002072 -Fe 0.00195858 1.94733723 1.94600916 -Fe 1.94738444 0.00067583 1.94786541 -Fe 1.94699790 1.94805102 0.00212415 -B 1.94964164 1.94857183 1.95051309 -11 -Lattice="7.3104085071 0.00244488 -0.0030211637 -3.6530859738 6.3267796366 0.0038263532000000003 -0.0033619745 0.0029466095 7.7121271921" Properties=species:S:1:pos:R:3 material_id=wbm-3-6102 energy=-41.329 dataset=MatBench pbc="T T T" -Rb 3.65623208 2.11019840 4.68737095 -Rb -0.00348058 4.21756793 3.02685506 -As 0.00226329 4.21894741 7.01440414 -As 3.65292589 2.11770558 0.69638982 -Pb -0.00010099 0.00152118 0.00057764 -Se -0.47595562 2.17378827 5.88433476 -Se 2.01496623 4.82771447 5.89085803 -Se -1.53499575 5.65524529 5.89206090 -Se 4.12865307 4.15996077 1.82958257 -Se 1.64483575 1.50335054 1.82360154 -Se 5.18445949 0.67485587 1.81862655 +Lattice="4.4727403717 -0.0001339842 1.9976386109000002 -0.8921910636 4.3803977014 1.9963413395 -0.0015566456000000002 -0.0074254617 6.0088675939" Properties=species:S:1:pos:R:3 material_id=wbm-5-16569 energy=-58.795 dataset=MatBench index=443 pbc="T T T" +Ti -0.47806345 2.14499933 7.07520368 +Ti 1.37408391 4.42157878 2.92222408 +Ti 2.68390032 3.27898579 6.00187268 +Ti 0.89247880 1.09154804 4.00612405 +P 3.13238723 1.08999370 4.99982414 +S -0.00102007 -0.00162316 0.00090253 +S 1.79088324 2.19024920 1.99897933 +S 0.45013693 3.28318078 4.99975347 +9 +Lattice="5.7204709862000005 -0.0002544493 3.2995682435 1.9068555918999999 5.3929396184 3.299097529 -0.0008535006000000001 -0.0011803003000000001 6.6006151112" Properties=species:S:1:pos:R:3 material_id=wbm-1-10606 energy=-24.808 dataset=MatBench index=444 pbc="T T T" +Tl 1.90704870 1.34839739 3.30077806 +Tl 5.72295732 4.04701764 9.89775071 +Cu 0.00108517 -0.00183460 0.00017451 +Cl 4.79043093 1.31878801 4.91842652 +Cl 1.86529698 1.31820489 6.59931084 +Cl 5.75927659 4.07528326 6.59748873 +Cl 2.83872666 4.07238038 4.91385577 +Cl 4.78614045 1.31816973 8.28636137 +Cl 2.83492945 4.06961284 8.28297703 +10 +Lattice="3.9834683662 -0.0004904003 0.0006645629 -0.0009705377000000001 6.7432953655 -0.0013695366 0.0011706243 -0.0013695238000000002 6.7500275773" Properties=species:S:1:pos:R:3 material_id=wbm-1-35312 energy=-55.448 dataset=MatBench index=445 pbc="T T T" +Y 1.99309649 2.15160409 5.53436611 +Y 1.99182673 1.22160928 2.16164142 +Y 1.99168863 5.52251266 4.58994190 +Y 1.99200302 4.59175384 1.21576826 +Cu -0.00041080 5.89036514 2.51400713 +Cu 0.00053691 4.22718558 5.89337656 +Cu 0.00130627 0.85415116 4.23610116 +Cu 0.00060230 2.51259990 0.85560124 +Ni -0.00073385 3.36801008 3.37284301 +Ni -0.00207861 -0.00210629 -0.00335639 6 -Lattice="5.10335442 0.0007030695 0.0012267010000000002 0.0007018096000000001 5.1050527428 0.0040526472000000004 0.0016179741000000001 0.0066043632 9.6251784726" Properties=species:S:1:pos:R:3 material_id=wbm-3-76454 energy=-26.78 dataset=MatBench pbc="T T T" -Cs 1.27668101 1.27330887 6.15492217 -Cs 3.82928195 3.82836721 3.47432138 -Y 1.27795146 3.82982179 0.00149696 -Y 3.82666301 1.27961170 0.00009943 -Sb 3.82969914 3.84194464 7.88584812 -Sb 1.27512807 1.27742198 1.74950699 +Lattice="4.6268479322000005 0.0499746066 -1.6329118775 -2.8017754184 3.8955630211 -1.0770559548 0.19044421920000001 -0.047093393000000004 4.9105169591" Properties=species:S:1:pos:R:3 material_id=wbm-3-74475 energy=-50.232 dataset=MatBench index=446 pbc="T T T" +Ti 1.06167074 0.66601688 1.69139886 +Ti 2.87680547 1.31085917 -0.98855399 +Ti -0.86065670 2.59159098 3.19090293 +Ti 0.95484602 3.22974799 0.50971276 +Mn 1.55906220 2.91097054 2.87638707 +Mn 0.45527562 0.98591258 -0.67823416 9 -Lattice="4.2988984237 7.58781e-05 -0.0005825638 0.0004841908 5.2394344779 -3.0263539809 -0.0009200525 0.0006450996 6.0538259837" Properties=species:S:1:pos:R:3 material_id=wbm-4-34781 energy=-58.455 dataset=MatBench pbc="T T T" -Tb 0.00136100 -0.00004543 3.32107113 -Tb 0.00081080 2.87770994 -1.66377877 -Tb -0.00134372 2.36448047 1.36531310 -Fe 2.14738584 4.04166629 2.33587517 -Fe 2.14985619 1.19721357 -0.69096142 -Fe 2.14972880 0.00038976 1.38371054 -Si 2.14926232 1.74478960 3.02917410 -Si 2.15011078 3.49203894 0.00181698 -Pd -0.00123355 0.00218529 -0.00126122 -12 -Lattice="4.1391802715 0.0002181844 0.00038553670000000004 0.00041496510000000003 7.4032243769 -0.0035842127 0.0007190642 -0.0038529186 8.7271251891" Properties=species:S:1:pos:R:3 material_id=wbm-1-35556 energy=-53.859 dataset=MatBench pbc="T T T" -Sr 1.03494420 -0.07016451 6.97800901 -Sr 1.03658555 3.63379938 6.10894114 -Sr 3.10458076 3.76349664 2.61628803 -Sr 3.10558718 7.46733014 1.74233060 -Ni 3.10511201 2.90781325 8.54794669 -Ni 1.03424519 4.49532224 0.18188260 -Ni 3.10519664 6.61054407 4.53790105 -Ni 1.03458919 0.78853167 4.18741135 -Ge 3.10521515 1.51746280 4.86709420 -Ge 1.03543199 2.18413495 0.49823010 -Ge 1.03534941 5.88175706 3.85533506 -Ge 3.10504856 5.21751016 8.22218913 -7 -Lattice="3.992086166 0.0006771279 0.0006544213000000001 0.0006772041000000001 3.9935887368 -0.0002229229 0.0014810717 -0.0005027227000000001 9.0178330561" Properties=species:S:1:pos:R:3 material_id=wbm-1-30458 energy=-37.73 dataset=MatBench pbc="T T T" -Ba -0.00043114 -0.00083481 1.82896719 -Ba 0.00157905 -0.00111984 7.18701316 -Ba 1.99938062 1.99750848 4.50989250 -Fe 1.99641471 1.99502389 -0.00018506 -N 1.99899835 1.99784394 7.33539274 -N 1.99697644 1.99911187 1.68224784 -O -0.00294805 -0.00050999 4.51103383 +Lattice="4.0114844721 -0.0004890225 -1.1270133034 -0.8456746328 6.7272887798 4.6340540936 0.1594304094 -0.08929082470000001 8.2063635509" Properties=species:S:1:pos:R:3 material_id=wbm-3-50276 energy=-41.465 dataset=MatBench index=447 pbc="T T T" +K 2.30648977 4.61245395 8.13554099 +K 1.02132016 2.02726906 3.57767816 +Sc -0.00062921 -0.00080862 0.00082957 +Cl 2.98703740 4.24957033 2.88136063 +Cl -0.18876308 5.93013426 6.97040425 +Cl 0.33735024 2.38760336 8.83228209 +Cl 3.51223007 0.70986937 4.74364330 +O 2.16920370 0.34226092 0.01471285 +O 1.15672193 6.29168304 11.69716547 +16 +Lattice="2.8440995466 0.0001678424 -0.0002071552 0.0002392798 4.5733868563 -0.00041360290000000004 -0.0005665899 -0.0008956465 9.9088414689" Properties=species:S:1:pos:R:3 material_id=wbm-1-21369 energy=-119.009 dataset=MatBench index=448 pbc="T T T" +Ti 0.71022015 2.50585260 6.24627205 +Ti 0.71271409 4.35409399 1.29311286 +Ti 2.13444036 2.06417115 3.66447775 +Ti 2.13245193 0.22330008 8.61681691 +H 0.71232192 4.32923870 3.86783362 +H 0.70914757 2.53364011 8.82479701 +H 2.13063675 0.23878127 6.04322382 +H 2.13277690 2.04959807 1.09443411 +O 0.71166380 0.76342886 3.01876249 +O 0.71047106 1.52026351 7.97251692 +O 2.13235786 3.80871046 6.88546379 +O 2.13363498 3.04708287 1.92808318 +O 0.71313901 3.34739851 4.41474633 +O 0.70978676 3.51275379 9.36768920 +O 2.13098879 1.22272170 5.49032156 +O 2.13342596 1.06023683 0.53721417 6 -Lattice="3.8674403048 0.0003805783 0.0004628769 0.0002565529 3.7865524631 -0.9705342643 0.0009737986 0.08743729160000001 8.2297398114" Properties=species:S:1:pos:R:3 material_id=wbm-2-19455 energy=-31.377 dataset=MatBench pbc="T T T" -Dy 0.96795788 3.44619392 5.58777601 -Dy 2.90042498 0.42541328 1.67143483 -Ge 0.96708929 2.08128136 0.26533095 -Ge 2.90168942 1.79289120 6.99542113 -Ge 2.90173930 2.88233529 3.37437646 -Ge 0.96711105 0.99434086 3.88483377 -11 -Lattice="6.5546177608 -0.0005554851 -2.31962272 -3.2778902091 5.6796096277 -2.3199068985 -0.0001437539 -0.0005973428 6.9584609815" Properties=species:S:1:pos:R:3 material_id=wbm-4-17358 energy=-49.743 dataset=MatBench pbc="T T T" -K -1.63876942 2.84200170 2.31788056 -K 3.27662649 -0.00132635 2.31831831 -K 1.64130177 2.83875345 -2.31812919 -Fe -2.60896937 4.51932784 -1.84525624 -Fe 0.66953016 1.15755207 0.47200557 -Fe 5.21660939 0.00029238 -1.84593733 -Fe -0.00180269 -0.00096430 5.53667670 -Pb -0.00241840 0.00225924 2.83738356 -Pb 1.94025011 3.36193358 1.37577744 -Pb -1.33740488 2.31790029 -0.94670522 -Pb 2.67479826 -0.00235948 -0.94522006 -8 -Lattice="4.5874398287 -0.0217034462 2.3779824014 1.6792125855000002 4.2499874974 2.3990245021 0.045757202600000005 0.0147089933 5.4893857976" Properties=species:S:1:pos:R:3 material_id=wbm-2-15885 energy=-37.19 dataset=MatBench pbc="T T T" -Mn 3.15638906 2.12160306 5.13310966 -Cd 0.00016487 -0.00064029 -0.00010814 -F 2.30382277 2.47080337 3.58160045 -F 2.17731154 0.61979161 5.33327378 -F 4.13523117 3.62338102 4.93292732 -F 4.40753168 1.18043176 4.23860283 -F 4.00886342 1.77256537 6.68467228 -F 1.90411907 3.06253985 6.02829631 -8 -Lattice="4.2787047208 -2.92751e-05 -2.69254e-05 -2.92694e-05 4.2787841064 0.00038898350000000003 -5.09038e-05 0.0007357448 8.0968543531" Properties=species:S:1:pos:R:3 material_id=wbm-3-28503 energy=-32.302 dataset=MatBench pbc="T T T" -Er -0.00524183 0.00266484 -0.00241544 -Ga 2.14178875 -0.00029820 5.46644096 -Ga -0.00179906 2.13912491 5.46416111 -Ga 2.14018636 2.14095654 1.17766198 -Ga 2.14133269 2.13877820 6.91772014 -Ga 0.00050040 2.13972347 2.63191659 -Ga 2.13991782 0.00077881 2.63235868 -Pt 0.00048762 -0.00164383 4.05187033 -8 -Lattice="6.7164009974 0.2659145578 -1.8257712815 -3.8741765506 5.4941829683 -1.8263317775 -0.1302865035 -0.2647129031 6.971829261" Properties=species:S:1:pos:R:3 material_id=wbm-3-42785 energy=-34.616 dataset=MatBench pbc="T T T" -Cs -0.57956832 5.49004124 0.74371906 -Cs 4.71226087 2.88411241 0.75272701 -Mn 2.84416948 5.75772921 -3.65328719 -Sn 1.28422436 2.61976619 5.14285577 -Se 1.75683462 3.55412116 2.60859696 -Se 2.62290473 5.31419952 -1.43011555 -Se 2.10178485 0.45186009 -0.75606856 -Se -0.92243645 1.93432623 -0.75340239 -5 -Lattice="4.1178255677 -0.0001858479 -0.00017539280000000002 -0.00018585200000000002 4.1183002925 8.66008e-05 -0.0001753967 8.66054e-05 4.1181966913" Properties=species:S:1:pos:R:3 material_id=wbm-1-38276 energy=-27.436 dataset=MatBench pbc="T T T" -Ca 0.00028762 -0.00120206 0.00118303 -In 2.05887450 2.05928825 2.05921075 -O -0.00006846 2.05971493 2.05824860 -O 2.05876844 0.00022494 2.05864113 -O 2.05833437 2.05927552 -0.00012167 +Lattice="3.6914739178 -0.0001531967 -0.0003168472 -0.0001530762 3.6940189092 -0.00045052680000000003 -0.0006120935 -0.0008780962 7.0763443445" Properties=species:S:1:pos:R:3 material_id=wbm-3-72121 energy=-60.509 dataset=MatBench index=449 pbc="T T T" +Ta 0.92294438 0.92225831 4.53885697 +Ta 2.76638282 2.77106021 2.53728641 +Ta 0.92367300 2.77062892 -0.00045221 +Ta 2.76923199 0.92368125 -0.00068295 +Si 0.92256150 0.92345633 1.95333240 +Si 2.76794466 2.76875592 5.12204594 10 -Lattice="3.8633115657 0.0024410831 0.0006644052 0.0040335822 6.9405939977 0.0005761346 0.0010873701 0.000576195 6.9392409349" Properties=species:S:1:pos:R:3 material_id=wbm-3-19465 energy=-31.874 dataset=MatBench pbc="T T T" -In 0.00027783 0.00001974 -0.00118444 -In 0.00038230 3.47062652 3.46916094 -In 1.93257427 1.15024148 4.61993649 -In 1.93356591 2.32241526 1.14903047 -In 1.93647830 4.62089827 5.79258718 -In 1.93678500 5.79580609 2.32148292 -Cu -0.00170028 0.88913306 2.58009644 -Cu 0.00155085 2.58193548 6.05015505 -Cu 0.00480348 4.36003690 0.89084677 -Cu 0.00494975 6.04903524 4.35839382 -11 -Lattice="4.2756949353 0.0009209219 0.4360717418 2.1164842063 3.7187783725 0.4351210225 0.1103862318 0.0587952032 20.0771410998" Properties=species:S:1:pos:R:3 material_id=wbm-1-3351 energy=-41.712 dataset=MatBench pbc="T T T" -Sn 0.00147930 0.00360500 0.00260219 -Sn 1.75234629 1.02068897 4.00526619 -Sn 4.75295860 2.76362271 16.94630053 -Te 0.67560705 0.38884678 14.53182795 -Te 5.82536312 3.38779490 6.41258091 -Te 1.24160609 0.71873532 9.01865216 -Te 5.26265063 3.06004880 11.92960736 -Te 2.42663074 1.40470930 18.53128915 -Te 4.07269517 2.36766926 2.41710275 -As 2.98651762 1.73378410 13.05922629 -As 3.51497223 2.04296735 7.88721387 -5 -Lattice="3.5741852142 -5.73416e-05 -0.0001650405 6.8965e-06 4.0061519854 -1.0675879648 -0.00035349430000000004 -0.2338586924 7.1600490588" Properties=species:S:1:pos:R:3 material_id=wbm-3-19270 energy=-21.31 dataset=MatBench pbc="T T T" -Er 1.78702226 2.47549684 1.22520888 -Er 1.78630578 1.30056119 4.86786431 -Tl 0.00275250 -0.00339599 0.00034615 -Cu -0.00118911 0.71542187 2.68011756 -Cu -0.00139941 3.05644534 3.41122024 -6 -Lattice="4.1391612557 -8.1762e-06 0.8680941607 1.9782410716 3.6364822365 0.8682280597 -0.0080812105 -0.004419925 10.4448050966" Properties=species:S:1:pos:R:3 material_id=wbm-3-33180 energy=-21.205 dataset=MatBench pbc="T T T" -Sr 5.42640867 3.22462481 5.08197279 -Sr 0.68221151 0.40512955 7.09727368 -H 4.92679155 2.92879463 7.46687158 -H 1.18363382 0.70432333 4.71547854 -Br 2.36783949 1.40829942 9.36071390 -Br 3.74107830 2.22499065 2.82107146 -12 -Lattice="3.8673573618 0.0014851111000000001 -0.0004573846 0.0029781882 7.7462614823 0.0003451463 -0.0009258005 -5.60509e-05 7.7113022387" Properties=species:S:1:pos:R:3 material_id=wbm-3-67340 energy=-68.565 dataset=MatBench pbc="T T T" -Sc 0.97050661 6.77768303 2.09169630 -Sc 0.96894178 2.90455173 2.09152116 -Sc 2.90021385 0.96890422 5.62037574 -Sc 2.90177714 4.84203483 5.62054836 -Se 2.90221234 6.77958802 7.71227668 -Se 0.96850910 4.84252169 -0.00163764 -Se 2.90065138 2.90645815 7.71210221 -Se 2.89985768 0.96905635 2.86078303 -Se 0.96698180 2.90531969 4.85007731 -Se 0.96694996 0.96938851 -0.00180962 -Se 2.90136631 4.84218621 2.86095562 -Se 0.96849054 6.77845087 4.85025090 +Lattice="3.8117644597 -0.00046422600000000004 -6.394300000000001e-05 -1.9062842444 3.3021284057 0.00010625000000000001 -0.0002520513 0.0003505451 15.6032552752" Properties=species:S:1:pos:R:3 material_id=wbm-1-11131 energy=-51.072 dataset=MatBench index=450 pbc="T T T" +Co 0.00037817 0.00060241 12.99337737 +Co 0.00009362 0.00086811 5.19234353 +Co 0.00000034 -0.00107196 2.60953658 +Co -0.00063054 0.00095334 10.41101562 +Sb 1.90610542 1.10091022 11.70211512 +Sb -0.00150764 2.20051592 3.90122908 +Te 1.90605312 1.10115074 6.44551498 +Te -0.00048052 2.20177404 14.24788502 +Te -0.00113515 2.20187797 9.15724252 +Te 1.90630355 1.09916448 1.35614350 8 -Lattice="3.1727895108 -0.0002641087 -0.866727354 -0.2413854091 6.0222811945 -0.8825734603000001 0.1155535745 0.0274470645 6.6687485889" Properties=species:S:1:pos:R:3 material_id=wbm-1-36395 energy=-40.602 dataset=MatBench pbc="T T T" -Ag 2.24332387 4.86074627 1.96484290 -Ag 0.80824058 1.18829870 2.95148786 -Sn 1.58495053 0.00131203 -0.43600013 -Sn -0.11990986 3.01529407 -0.43746929 -O 2.80195406 5.01798344 4.02822329 -O 1.34964174 1.65782862 4.95099780 -O 1.69496056 4.39935760 -0.03311926 -O 0.24341363 1.01858028 0.89472977 +Lattice="4.435377021 0.0001842919 2.3596118077 1.5896554609 4.1413882122 2.3602002976 0.0002875235 0.0009574148 5.3462918487" Properties=species:S:1:pos:R:3 material_id=wbm-1-16173 energy=-31.737 dataset=MatBench index=451 pbc="T T T" +Ni 3.01320474 2.07082622 5.03340098 +Pd 0.00036384 0.00077671 0.00074624 +F 3.50303459 0.56834177 6.03214591 +F 2.86820430 3.06756068 6.60872801 +F 4.81027761 2.56368083 4.88075039 +F 3.15690098 1.07597177 3.45784228 +F 2.52134622 3.57194560 4.03379343 +F 1.21528774 1.57975115 5.18395659 +8 +Lattice="3.3478413507 0.0006153208 0.0002901369 0.0008658106 6.56497113 -3.7889507836 0.0006516959000000001 0.0011962026000000001 7.5799735716" Properties=species:S:1:pos:R:3 material_id=wbm-4-33678 energy=-45.135 dataset=MatBench index=452 pbc="T T T" +Sc 1.67487228 3.96489588 2.28779099 +Sc 1.67471854 2.60186204 -1.49907165 +Sc 1.67414566 0.00366460 3.00489324 +Pd -0.00336823 4.37709566 0.00168984 +Pd -0.00225102 2.18711093 3.78942833 +Pb 0.00380422 1.67871244 0.96803084 +Pb 0.00134619 4.88492788 -2.82016746 +Pb 0.00304691 0.00115555 5.64090944 +3 +Lattice="3.6955991028 0.0024840106000000002 0.9591758409000001 1.7255650784 3.2757108236 0.9596408524000001 -0.1232341849 -0.0736428095 8.0941700443" Properties=species:S:1:pos:R:3 material_id=wbm-4-33964 energy=-12.741 dataset=MatBench index=453 pbc="T T T" +Sc -0.12068656 -0.07453401 8.09362921 +I 2.15969866 1.30870576 6.89036030 +I 1.32931487 0.80437981 2.47810173 4 -Lattice="4.1421740776 0.0001878289 2.3923780158 1.3826678642 3.905430972 2.3895100614 -0.0002330888 -0.0002223507 4.7814836855" Properties=species:S:1:pos:R:3 material_id=wbm-5-17427 energy=-18.747 dataset=MatBench pbc="T T T" -Ba 1.38089299 0.97669223 2.39134755 -Rh 2.76310566 1.95476111 4.78099602 -Rh 5.52311144 3.90538439 9.56360902 -Au 4.14440791 2.92666512 7.17249355 -12 -Lattice="6.064525896 -8.18623e-05 -0.0013189638 -8.191350000000001e-05 6.0635986886 0.0019931311 -0.0013189109 0.0019933601 6.0621296361" Properties=species:S:1:pos:R:3 material_id=wbm-3-70886 energy=-62.258 dataset=MatBench pbc="T T T" -Ho 3.69913366 2.36368698 5.39278663 -Ho 2.36061039 5.39469942 3.70181036 -Ho 0.66831198 0.66813935 0.66871729 -Ho 5.39122708 3.70497083 2.36171032 -Cu 3.53992659 5.55632842 0.51038369 -Cu 0.50656000 3.54322436 5.55484959 -Cu 2.52409088 2.52063524 2.52201564 -Cu 5.56026653 0.50666071 3.53609539 -Si 1.13396400 1.89994464 4.16700373 -Si 4.17094075 1.13686295 1.89478532 -Si 1.89697978 4.16651955 1.13685698 -Si 4.92673883 4.93138868 4.92980789 -10 -Lattice="4.8578096428 0.0006017868 2.803596302 1.6197631429000001 4.5793964692 2.8037246966 2.2401500000000002e-05 0.00017308850000000001 5.6071537817" Properties=species:S:1:pos:R:3 material_id=wbm-1-25075 energy=-46.95 dataset=MatBench pbc="T T T" -K 1.61993655 1.14457255 2.80252605 -K 4.85850677 3.43454638 8.41083151 -Li -0.00139186 0.00262262 -0.00305754 -Ga 3.23828324 2.29010916 5.60761222 -F 2.46111182 3.39046754 6.95565142 -F 4.01674247 1.18898539 6.95530947 -F 2.46123205 3.39094200 4.26031401 -F 1.68259455 1.18984286 5.60771373 -F 4.79566835 3.38965648 5.60804947 -F 4.01649436 1.18902604 4.26018606 +Lattice="3.7711054978 -0.1792041332 2.4669636111 1.2409853267 3.5654117219 2.4678102108 -0.2657298272 -0.17834295990000001 4.4992205231" Properties=species:S:1:pos:R:3 material_id=wbm-5-16775 energy=-17.443 dataset=MatBench index=454 pbc="T T T" +In 3.56025167 2.40610377 7.07538982 +Ag 1.18631577 0.80212812 2.35843515 +Pd 2.37829678 1.60713554 4.72631110 +Pd -0.00532272 -0.00357049 -0.00914455 4 -Lattice="3.4836646068 0.0014613593 2.0106832202 1.1626599824000001 3.2838353525 2.0105778704 0.0001090472 -5.1886000000000004e-05 4.0211771156" Properties=species:S:1:pos:R:3 material_id=wbm-1-25113 energy=-21.77 dataset=MatBench pbc="T T T" -Li -0.00059739 0.00044743 -0.00085036 -Fe 1.16235211 0.82162267 2.00979751 -Fe 3.48593132 2.46344049 6.03340342 -Pd 2.32196442 1.64235665 4.02130673 +Lattice="4.7463496313 -0.0007997004 2.7404665629 1.5822715436 4.4736714716 2.7388922875 0.0012761287 -0.00102581 5.4787229117" Properties=species:S:1:pos:R:3 material_id=wbm-1-17466 energy=-11.824 dataset=MatBench index=455 pbc="T T T" +Ba -0.00119172 0.00011275 -0.00011281 +Ba 3.16368802 2.23559214 5.47909771 +Cd 1.58585416 1.11990477 2.73791512 +Fe 4.74648284 3.35216376 8.22022261 10 -Lattice="6.3640447051 0.00023394800000000002 3.6750810183000002 2.1207146968 6.0000485503 3.6753755877 -0.000667955 4.6184300000000004e-05 7.3477659229" Properties=species:S:1:pos:R:3 material_id=wbm-3-15069 energy=-35.572 dataset=MatBench pbc="T T T" -K 6.36529619 4.49082632 11.01980398 -K 2.12125782 1.49014431 3.67299493 -K 4.24782873 2.99770935 7.34547705 -Rh -0.00054395 0.00185934 0.00019855 -Cl 1.88935218 1.34676928 7.35149397 -Cl 3.06513122 4.66018030 9.38306832 -Cl 5.41541318 1.33934114 9.38360755 -Cl 5.41857115 1.34234195 5.31272018 -Cl 3.06482717 4.66635256 5.31873566 -Cl 6.59127783 4.66595453 7.35390119 -8 -Lattice="4.502700813 -0.0003073097 -0.0002942622 -0.0003230927 4.7662388115 -0.0001791463 -0.0003498042 -0.00020270850000000002 5.4208091418" Properties=species:S:1:pos:R:3 material_id=wbm-2-39711 energy=-57.426 dataset=MatBench pbc="T T T" -Pd 3.37681085 3.98881247 -0.00682566 -Pd 1.12513733 0.77804667 5.42803133 -Pd 3.37639896 1.67636224 1.35524743 -Pd 1.12463383 3.08971129 4.06523470 -Pd 1.12502301 0.77809028 2.70445141 -Pd 3.37591050 3.98820438 2.71676955 -W 3.37748976 1.60669230 4.06404298 -W 1.12670744 3.15699555 1.35439121 +Lattice="4.815071582 0.0041739232000000005 2.7762122098 1.6074724568 4.5394937506 2.7787866177 -0.0013484614000000002 0.0021998631000000003 5.5547596621" Properties=species:S:1:pos:R:3 material_id=wbm-3-54173 energy=-68.312 dataset=MatBench index=456 pbc="T T T" +Ba 1.60278253 1.13799946 2.78098169 +Ba 4.81410514 3.41079912 8.33607964 +Mn 3.18938810 2.28285227 5.59446251 +Ir -0.00679157 0.00200890 0.01135245 +O 2.43169219 3.38339639 6.90669419 +O 3.99864000 1.16165766 6.89862829 +O 2.43708405 3.37677657 4.19187977 +O 4.78343621 3.37302475 5.54100229 +O 3.99855338 1.16584680 4.18826758 +O 1.64649013 1.16204194 5.54456473 +4 +Lattice="2.6615747932 0.0003166518 9.42264e-05 0.000513848 4.1467779701 -0.0006935331 0.0001652367 -0.0007690152 4.5417070289" Properties=species:S:1:pos:R:3 material_id=wbm-2-12710 energy=-37.923 dataset=MatBench index=457 pbc="T T T" +Cr 0.00024951 3.10906049 3.80125411 +Cr 0.00058912 1.03628609 0.73972769 +Ir 1.33089040 3.11038063 1.45458585 +Ir 1.33120395 1.03660735 3.08655357 6 -Lattice="4.2214482546 0.00017502470000000002 0.0005678698 -0.000163666 4.5344037558 -2.61813507 0.000699809 -3.50534e-05 5.2362095677" Properties=species:S:1:pos:R:3 material_id=wbm-1-56850 energy=-38.674 dataset=MatBench pbc="T T T" -Sr 0.00031899 -0.00047286 -0.00194192 -Rh 2.11045850 2.26687524 -1.30723144 -Rh 0.00023077 1.51257893 2.61791727 -Rh 2.11075469 0.00023220 2.61912250 -Rh 0.00047147 3.02260286 -0.00060645 -Rh 2.11101024 2.26718356 1.30974086 -10 -Lattice="3.3601814761 -0.0045503847 -0.0229217095 0.0095448051 5.5262379075 -1.0056503427 -0.0553958655 1.0132566639 6.8801538155" Properties=species:S:1:pos:R:3 material_id=wbm-2-28786 energy=-74.682 dataset=MatBench pbc="T T T" -Ca 0.01854373 1.63993820 1.07888184 -Ca -0.06638485 4.92057563 4.79281245 -Fe 1.63135397 2.22246009 5.62819249 -Fe 1.68467490 4.32015261 0.22096324 -N 1.72496099 1.82339762 2.78472048 -N 1.58894889 4.68955496 3.07031185 -N 1.68496510 1.99212952 3.95236019 -N 1.68464117 2.76683206 -0.51833468 -N 1.62792108 4.52358893 1.90254042 -N 1.68246912 0.00426636 -0.00894614 -10 -Lattice="3.9597073441 0.0010865025 0.0001020816 0.0016127102000000001 6.0107509102 -1.6364949451 0.0001787084 0.07214785630000001 7.9701746171" Properties=species:S:1:pos:R:3 material_id=wbm-2-33418 energy=-61.072 dataset=MatBench pbc="T T T" -Nd 0.99091024 1.94007377 0.03068015 -Nd 2.97039117 4.14337118 6.30921130 -Bi 0.99291487 1.78827243 4.06202910 -Bi 2.96944880 4.29218395 2.27477804 -Cl 0.99097077 5.64116075 -0.08927752 -Cl 2.97176504 0.44867081 6.41543285 -O 2.96981377 3.03883138 4.22405625 -O 0.99140375 3.04989228 2.10983209 -O 2.96987635 2.95945607 0.21358292 -O 0.98999908 3.11801373 6.11858354 -7 -Lattice="2.9350671809 4.83798e-05 -0.6931808788 -0.1681643108 2.9760688491 -0.7134172564 -0.019100441000000003 -0.021539961200000003 6.4896864003" Properties=species:S:1:pos:R:3 material_id=wbm-1-4631 energy=-56.333 dataset=MatBench pbc="T T T" -Co 2.24648233 2.41294967 2.94955044 -Co 0.50468639 0.53921620 2.13342979 -B 2.62467771 1.24541719 4.56711004 -B 0.12078842 1.70980735 0.51580219 -B 0.94874193 1.01737501 4.02318105 -B 1.80026043 1.93360385 1.06081718 -W 1.46530368 0.00538672 -0.34721634 +Lattice="3.160697316 0.0055980603 0.4827452143 1.5479248264 2.7636875677 0.48356367980000003 -0.3580592084 -0.2037532401 12.8166274837" Properties=species:S:1:pos:R:3 material_id=wbm-1-32055 energy=-37.975 dataset=MatBench index=458 pbc="T T T" +Mn 3.62828259 2.13993217 7.96547401 +Mn 0.71689880 0.43117703 5.81571373 +I 1.55408136 0.91419665 10.92458196 +I 2.80701122 1.64056044 2.86003665 +N 0.43831819 0.26479809 7.64907921 +N 3.90709662 2.30593276 6.13392357 5 -Lattice="4.2799069748 0.0003036062 -0.0005215688 0.0003036129 4.278594555 8.6097e-05 -0.0005215836 8.609810000000001e-05 4.2779295142" Properties=species:S:1:pos:R:3 material_id=wbm-3-12274 energy=-24.473 dataset=MatBench pbc="T T T" -Gd -0.00190444 -0.00274228 -0.00030446 -Zn -0.00083363 2.13822643 2.13774585 -Zn 2.13877535 0.00185767 2.13676129 -Zn 2.14020969 2.13931694 -0.00047194 -C 2.14328654 2.14181763 2.14251032 -6 -Lattice="3.863921346 0.0006175060000000001 0.0006565292000000001 -1.9314258658 3.3462951507 -0.00021127720000000002 0.0019653355 0.0004058 11.4604162664" Properties=species:S:1:pos:R:3 material_id=wbm-4-24563 energy=-37.87 dataset=MatBench pbc="T T T" -Hf -0.00014050 0.00052384 1.53015958 -Hf 0.00173486 -0.00075313 9.93142046 -Ni 1.93299298 1.11588346 0.04983971 -Ni 0.00284340 2.23173263 11.41058600 -I 0.00164078 2.23113607 3.59591711 -I 1.93181545 1.11651985 7.86421642 +Lattice="2.8833211769 -0.0001221195 2.4507e-05 -1.4417663645 2.4961550043000003 0.0003072726 -1.22092e-05 0.0005880890000000001 5.3772789818" Properties=species:S:1:pos:R:3 material_id=wbm-4-17981 energy=-32.454 dataset=MatBench index=459 pbc="T T T" +Li -0.00067905 1.66395907 3.42297825 +Li 1.44149538 0.83223209 1.95439989 +Cr 0.00196023 0.00087278 0.00006454 +N -0.00067506 1.66408571 1.12035162 +N 1.44098372 0.83209232 4.25742727 9 -Lattice="4.5015947743 -0.00041213560000000004 0.0001265824 -0.0006962530000000001 6.4862662775 -3.7445758365 0.0002045608 -0.0007829833 7.4877867871" Properties=species:S:1:pos:R:3 material_id=wbm-1-9236 energy=-23.957 dataset=MatBench pbc="T T T" -Ca 2.25093564 6.48376109 0.57862273 -Ca 2.25001219 2.73971559 1.58361384 -Ca 2.24937011 3.73866977 5.32665990 -Zn 4.50126180 4.84630685 2.79739989 -Zn 4.50462671 1.64458308 -0.94845085 -Zn 4.50039679 6.48708907 -1.85129680 -Pb 2.24818149 0.00039675 -0.00007260 -Pb 0.00018041 2.16013715 3.74247833 -Pb 0.00034569 4.32547941 -0.00002362 +Lattice="3.8184881315 0.0002570918 0.0005364146 -7.10965e-05 5.2165799173 -3.0097240839 0.0008357830000000001 0.0011968872 6.0215212641" Properties=species:S:1:pos:R:3 material_id=wbm-1-35203 energy=-65.713 dataset=MatBench index=460 pbc="T T T" +Ni -0.00065347 1.29616883 -0.74725805 +Ni 0.00112410 3.92065466 2.26424358 +Ni 0.00002217 -0.00069564 1.49558061 +Mo 1.90892704 0.00264409 3.51516972 +Mo 1.90943448 2.17426109 1.25393250 +Mo 1.90880807 3.04406535 -1.75646133 +As 1.90930984 0.00072489 0.00049162 +As 0.00115612 1.73851994 3.01023565 +As 0.00114197 3.47750140 0.00053005 4 -Lattice="3.2395284099 -0.00044886300000000003 0.9336432852000001 1.4846844958 2.8786477009 0.9335873038 -0.1498272377 -0.0914953495 6.6003788253" Properties=species:S:1:pos:R:3 material_id=wbm-2-33739 energy=-32.648 dataset=MatBench pbc="T T T" -Er 2.29100551 1.39257262 4.23393143 -Sc -0.00656838 -0.00015745 -0.00200412 -O 0.39933851 0.24289201 4.70260556 -O 4.17780285 2.54474805 3.76688127 +Lattice="3.5532774331 -0.0011339905 0.0035732777 -0.0014746429 4.0470383309 0.0005895116 0.0045888532000000004 0.0005867924000000001 4.041284737" Properties=species:S:1:pos:R:3 material_id=wbm-4-21661 energy=-39.18 dataset=MatBench index=461 pbc="T T T" +Hf 0.08681478 0.00036743 -0.00003609 +Mn -0.26809236 2.02665633 2.02080658 +Ru 1.86865667 -0.00206755 2.02224767 +Ru 1.86901252 2.02153492 0.00242936 +12 +Lattice="4.007242987 0.0003297396 0.0009319957 0.0005407313 6.4892024644 -0.000326716 0.0017619777 -0.0003941326 7.5529677364" Properties=species:S:1:pos:R:3 material_id=wbm-2-21026 energy=-98.642 dataset=MatBench index=462 pbc="T T T" +Zr 1.00150022 3.11923825 6.09773564 +Zr 1.00280650 6.36341225 5.23232097 +Zr 3.00518116 0.12680094 2.32347180 +Zr 3.00531693 3.37030333 1.45380726 +Ge 3.00680990 5.05129362 6.67097129 +Ge 3.00637548 1.80600663 4.65745823 +Ge 1.00256043 4.68414012 2.89439124 +Ge 1.00258492 1.43739030 0.88104987 +Ru 3.01059996 1.05757981 7.07678375 +Ru 3.00725255 4.30373521 4.26061648 +Ru 1.00485802 2.18672287 3.29834181 +Ru 1.00142812 5.42819215 0.47450490 4 -Lattice="4.1172428358 0.0001655155 2.3764442764 1.372449306 3.8802262445 2.3766539034 0.0004130464 0.0005488147 4.7521731134" Properties=species:S:1:pos:R:3 material_id=wbm-1-2934 energy=-15.812 dataset=MatBench pbc="T T T" -Yb -0.00016291 0.00186310 -0.00024128 -Yb 2.74499469 1.94185160 4.75262988 -Al 1.37324489 0.96900842 2.37623309 -Tc 4.11709210 2.90868386 7.12928525 +Lattice="3.7679940537 0.0014581826000000001 2.1636130952 1.257166595 3.5502028797 2.1744951358 0.0035222606 -0.0006498502000000001 4.3526711298" Properties=species:S:1:pos:R:3 material_id=wbm-3-66946 energy=-29.674 dataset=MatBench index=463 pbc="T T T" +Sc 3.77145100 2.66406996 6.51774984 +Ga 1.25718990 0.88765299 2.17143677 +Ru 1.25740692 3.54938795 2.17622003 +Ru 2.51414062 1.77560172 4.34525755 4 -Lattice="4.6063164146 0.0002299801 2.6607614499 1.5351290872 4.3436889866 2.6647092559 -0.0034496595 0.0019828353 5.3230742785" Properties=species:S:1:pos:R:3 material_id=wbm-3-72590 energy=-23.697 dataset=MatBench pbc="T T T" -Eu 4.60373699 3.26440752 7.98657996 -Sn 1.53607841 4.34162009 2.66408258 -Sn 3.07038581 2.17229833 5.32461050 -Bi 1.53192933 1.08421140 2.66225103 -6 -Lattice="3.743766221 -0.0016911679 0.0009995509 -0.0016911270000000002 3.7438926533 0.0005854703 0.0017184045000000002 0.0010040748 6.3594677991" Properties=species:S:1:pos:R:3 material_id=wbm-4-22868 energy=-48.372 dataset=MatBench pbc="T T T" -Tm 0.07610045 0.01564487 4.77129310 -Tm 0.07540607 0.01525301 1.59152121 -Ir 1.79621738 1.88578282 -0.01125500 -Ir 1.92655234 1.85219652 3.19437965 -N 1.82758790 -0.02012854 3.17103500 -N -0.08531471 1.86656166 0.00433918 -6 -Lattice="3.2420657229 -0.0004650429 -0.0118115102 -0.0072700332000000005 3.6283484538 -1.6794988868 0.0007565221000000001 0.0579902216 4.894794237" Properties=species:S:1:pos:R:3 material_id=wbm-3-36301 energy=-29.744 dataset=MatBench pbc="T T T" -Li 3.23335107 1.32884241 2.88513248 -Li 0.00192922 2.34597622 0.32389559 -Mg 1.61308623 3.62287372 -1.68338737 -O 0.00433023 0.52682489 1.14425467 -O 1.61697325 1.80837962 -0.84381700 -O 3.23264860 3.14933407 2.06444449 -8 -Lattice="5.0806127174 0.0006010147 0.0018964714 0.0001598671 4.941753534 -1.1918929706 0.0019180856000000001 -0.074734123 5.0786668724" Properties=species:S:1:pos:R:3 material_id=wbm-3-26002 energy=-51.881 dataset=MatBench pbc="T T T" -Dy 3.80938403 0.76395078 2.52662151 -Dy 1.27122476 4.10187988 1.36019301 -Dy 3.80988407 2.63311428 0.19053586 -Dy 1.27035090 2.22503669 3.69788573 -Fe 3.81516823 3.37862777 2.69736179 -Fe 1.26903824 1.49858091 1.19409355 -Fe 2.53963326 0.00007799 -0.00017887 -Fe 0.00369489 0.00189350 0.00044679 -6 -Lattice="4.0467210371 0.00029571320000000003 -0.0004693848 0.0006282773 4.4494218004 -2.5688767129 -0.0006006443 0.0002480339 5.1378850649" Properties=species:S:1:pos:R:3 material_id=wbm-2-31701 energy=-45.345 dataset=MatBench pbc="T T T" -Sm 0.00041853 0.00390728 -0.00385883 -Ni -0.00014990 2.96616243 0.00099476 -Ni -0.00062859 1.48229406 2.56840577 -Ir 2.02278612 2.22482234 1.28591806 -Ir 2.02392534 2.22378554 -1.28380615 -Ir 2.02378533 -0.00077163 2.56990479 -5 -Lattice="4.1372201023 -0.0007309945000000001 -8.610760000000001e-05 -0.0007180398 4.7164064381 -1.504615105 -0.0006002197000000001 0.060562614800000004 8.3341937316" Properties=species:S:1:pos:R:3 material_id=wbm-5-3881 energy=-11.802 dataset=MatBench pbc="T T T" -Ba 2.06733377 2.89549219 0.93811700 -Ba 2.07042837 1.88030757 5.89355907 -Cd -0.00392749 0.98887742 3.09189853 -Cd -0.00052162 3.79227112 3.73447639 -Sn 0.00127055 -0.00374119 0.00102016 -11 -Lattice="4.1046894804 0.0007596187 0.6932017395000001 -0.117460773 4.0860168481 0.6999353822000001 0.0204687083 -0.012826237800000001 12.3603240747" Properties=species:S:1:pos:R:3 material_id=wbm-1-54254 energy=-57.007 dataset=MatBench pbc="T T T" -Ca 3.47381794 1.44964202 4.41963065 -Ca 0.53202758 2.62626951 9.33059681 -Ca 0.00048181 0.00061811 -0.00264836 -Si 1.15848571 3.27774655 5.62776965 -Si 1.80382012 1.84630431 1.81907108 -Si 2.20398689 2.22880712 11.93620411 -Si 2.84779324 0.79423573 8.12682368 -Pd 1.00417144 1.01050420 6.54866249 -Pd 2.45497628 0.38598874 10.44752418 -Pd 1.55535157 3.68860467 3.30798667 -Pd 3.00357450 3.06103017 7.20568503 +Lattice="3.4094226441 0.0007059492000000001 1.9676392548 1.137484949 3.2129713255 1.9670414412000001 0.00042260370000000004 -0.00043333090000000004 3.9345464804" Properties=species:S:1:pos:R:3 material_id=wbm-1-12333 energy=-35.108 dataset=MatBench index=464 pbc="T T T" +Mn 3.41070456 2.41518253 5.90139267 +Cr -0.00039001 -0.00001117 0.00144280 +Cr 2.27348239 1.60639841 3.93610209 +Co 1.13719835 0.79829615 1.96490320 4 -Lattice="4.3538353672 0.0018326123 2.5143900089 1.4523792281 4.1065781708 2.5154758409999998 0.0011990421 0.0021779586 5.0267036964" Properties=species:S:1:pos:R:3 material_id=wbm-1-22392 energy=-19.623 dataset=MatBench pbc="T T T" -Ta 1.45131503 1.02840034 2.51336195 -In 4.35680456 3.08234868 7.54434701 -Te -0.00074088 -0.00032632 -0.00119791 -Te 2.90374172 2.05546041 5.02834327 +Lattice="3.6916107016 -0.0015734081000000001 0.0089727548 0.0094461812 3.6919927459 0.0088078208 -0.0020807747 -0.0022401825 3.6927893106000003" Properties=species:S:1:pos:R:3 material_id=wbm-1-15026 energy=-22.797 dataset=MatBench index=465 pbc="T T T" +Mn -0.00157196 -0.00077207 0.00055166 +F 1.84243939 0.01031175 3.68417497 +F 0.02187207 3.67875748 1.85551041 +F 3.68572466 1.84397156 0.02561780 +11 +Lattice="4.5756044158 -0.0408085851 -0.5511091733 -0.8583206817 5.5052235764 -1.6053017275 -0.0172222349 -0.0286640456 5.7986549761" Properties=species:S:1:pos:R:3 material_id=wbm-3-55880 energy=-85.324 dataset=MatBench index=466 pbc="T T T" +Y 1.69478658 3.75786093 0.43059268 +Y 2.00838173 1.68159757 3.21071395 +P -0.24765356 4.32129664 3.25701288 +P 3.94773692 1.11436442 0.38358666 +O 0.48422930 5.00648702 2.05725682 +O 2.98096910 1.98223038 -0.48768118 +O 3.21694712 0.43632198 1.58933837 +O 0.71826762 3.45394370 4.12856990 +O -0.00685563 -0.00884583 0.00762652 +O 3.11598454 3.43434974 2.20954262 +O 0.58751375 1.99914841 1.42466116 +7 +Lattice="3.8880724715 -0.00017133530000000002 0.0002473107 -0.0001713358 3.8880371785000003 0.00024299640000000002 0.000497314 0.0004882882 7.7702304509" Properties=species:S:1:pos:R:3 material_id=wbm-3-78207 energy=-33.147 dataset=MatBench index=467 pbc="T T T" +Zn 1.94489015 1.94489892 -0.00092472 +Bi -0.00017825 0.00118293 3.88566694 +Pd 0.00000750 1.94368474 1.90602885 +Pd 0.00031112 1.94405028 5.86482962 +Pd 1.94401215 -0.00044397 1.90504020 +Pd 1.94438047 -0.00048382 5.86521604 +Pd -0.00032815 0.00013041 0.00045466 +12 +Lattice="3.8634498789 0.00044757740000000003 -0.8161487259 -0.16786499430000001 3.8236925952 -0.7981505239000001 0.0159089682 0.0123491664 9.643787809300001" Properties=species:S:1:pos:R:3 material_id=wbm-4-18011 energy=-101.48 dataset=MatBench index=468 pbc="T T T" +Li 0.81624783 2.86056407 3.98593980 +Li 2.84931644 0.96808239 4.05616582 +Y 0.21254212 3.83664710 8.76856067 +Ta 2.29366589 2.34879242 1.17288845 +Ta 1.47326799 1.49144932 6.84472649 +O 0.25180447 2.28214571 1.27057738 +O 1.01902449 1.09920039 5.06232345 +O 1.41694704 3.48161027 6.81769081 +O 3.42894375 1.55751122 6.76404895 +O 2.59947723 2.73396804 2.98764577 +O 2.25159085 0.35745632 1.21947577 +O 1.64016039 1.91288702 -0.76365501 6 -Lattice="3.1042486167 -0.0010706436 -0.0014472731 -0.0005139176 3.9060048321 -1.6466909365 -0.0021950475 0.2666141595 6.0852215663" Properties=species:S:1:pos:R:3 material_id=wbm-3-51127 energy=-41.508 dataset=MatBench pbc="T T T" -Na 1.54939337 1.49518062 3.54084176 -Na 1.54926747 2.67919879 0.89634643 -Ta 0.00022675 0.01146978 -0.00492306 -O 1.54900222 3.64588607 3.19093671 -O 1.55496815 0.52406277 1.24541751 -O -0.00003557 1.94030110 -0.81779823 -4 -Lattice="3.3203293064 -0.0019951301 0.9759884957 1.516070181 2.9536831182 0.9740472095 0.0528162825 0.028235480900000002 5.9776585268" Properties=species:S:1:pos:R:3 material_id=wbm-3-33298 energy=-18.55 dataset=MatBench pbc="T T T" -Yb 3.69384384 2.25601651 5.84138989 -Yb 1.19148711 0.72380207 2.09513727 -H 0.00299835 0.00081345 -0.01008675 -N 2.44549436 1.48925318 3.96510093 +Lattice="2.9178559979000003 5.10935e-05 -2.3197300000000002e-05 0.0001018979 4.6116608352 -2.662296409 -4.23267e-05 0.0001297154 5.3248175083" Properties=species:S:1:pos:R:3 material_id=wbm-3-8133 energy=-45.952 dataset=MatBench index=469 pbc="T T T" +Ti -0.00129924 -0.00105207 0.00198188 +B 0.00066235 3.07426752 0.00034003 +B 0.00006543 1.53746554 2.66315441 +Rh 1.45924156 2.30612899 1.33091277 +Rh 1.45905093 2.30681078 -1.33225786 +Rh 1.45918212 0.00003698 2.66087618 +8 +Lattice="7.1306067663 -0.0418463191 -1.9161884217 -4.2032879601 5.7659799603 -1.917580792 0.020465315 0.0382011451 7.3861798875" Properties=species:S:1:pos:R:3 material_id=wbm-1-56478 energy=-23.281 dataset=MatBench index=470 pbc="T T T" +Cs -2.08189843 2.89960116 2.73883083 +Cs 3.57443994 -0.00444840 2.73371394 +Sn -0.00122096 0.00053311 0.00026316 +Hg 1.46058333 2.86249365 -1.92091142 +Te 0.31791220 5.29859019 -2.89793276 +Te 1.21267280 2.36660041 0.88874160 +Te 0.23902225 0.46547368 4.62563047 +Te 4.10137592 3.35995941 -2.89728371 12 -Lattice="5.2312273918 0.3586409166 -1.7243077426000002 -2.3003851928 4.7132768633 -1.7238861154 -0.11698682610000001 -0.2017515286 6.3047250379" Properties=species:S:1:pos:R:3 material_id=wbm-1-24603 energy=-47.888 dataset=MatBench pbc="T T T" -Li 1.46156227 2.53556218 -1.71902739 -Li 2.56091442 0.07186667 2.28294117 -Li 1.40935468 2.43126656 1.43416225 -Li -1.15521118 2.35683225 -0.86528373 -Al 1.32563055 0.12311682 -0.36882528 -Al 1.48595962 4.75149628 3.22595168 -Al -0.61395666 1.10946701 2.78389484 -Al 3.42884804 3.76148337 0.07410766 -B 4.62774432 0.50585560 3.00262874 -B 2.80447399 1.69807709 -0.14791507 -B 0.01218141 3.17637600 3.00506953 -B -1.81280326 4.36539025 -0.14914535 -5 -Lattice="5.0417779588 -0.0097876994 -0.0732191084 -0.0485956808 5.0412430946 0.0832263194 -0.017852040200000002 0.0269207454 5.0487273081" Properties=species:S:1:pos:R:3 material_id=wbm-3-63936 energy=-27.531 dataset=MatBench pbc="T T T" -Ba -0.09131960 5.00838260 5.03497373 -Er 2.44167574 2.51674953 2.48979579 -S 2.42561206 0.00291272 2.54619515 -S 4.95750229 2.56148353 2.54768863 -S 2.40252787 2.55663919 -0.01792780 +Lattice="4.0084060663 0.0005764682 -1.0762347554 0.0009287131 6.5928033835 -8.9685e-05 0.0052170845 -0.000109345 8.025775102" Properties=species:S:1:pos:R:3 material_id=wbm-2-18753 energy=-54.632 dataset=MatBench index=471 pbc="T T T" +Y 1.52733856 4.94537879 5.69087835 +Y 2.48577663 1.64816765 1.25994315 +Ga 3.30302828 0.33292439 4.29915149 +Ga 0.71331581 6.26320963 2.65135643 +Ga 0.71169457 3.62882498 2.64717968 +Ga 3.30378773 2.96689797 4.29890368 +Ga -0.00032148 3.29618682 -0.00287632 +Ga 0.00013022 -0.00048377 0.00145091 +Ga 1.74755377 1.64429081 6.51487302 +Ga 2.26566392 4.94130698 0.43480674 +Pd 1.10912609 1.65053974 4.13176967 +Pd 2.90612957 4.94551024 2.81977167 +4 +Lattice="4.3410080489 2.87178e-05 -0.0006352376000000001 -2.1704788126 3.7632358088 0.0015940318000000001 -0.0012334188 0.0028780793 7.7130274174" Properties=species:S:1:pos:R:3 material_id=wbm-3-46963 energy=-19.359 dataset=MatBench index=472 pbc="T T T" +Na -0.00174309 0.00050433 3.85553494 +Y -0.00071042 -0.00099893 0.00159888 +Te -0.00027509 2.50883155 1.76656087 +Te 2.17140771 1.25924470 5.94680524 10 -Lattice="3.6064980737 0.00049454 -0.6759420799 -0.12552442930000002 3.604770617 -0.6733053208 -0.007550598 -0.0005253351000000001 9.9455076201" Properties=species:S:1:pos:R:3 material_id=wbm-2-5029 energy=-79.386 dataset=MatBench pbc="T T T" -Dy 2.15468655 2.23579537 1.55189502 -Dy 1.31661755 1.37017306 7.04567335 -Dy -0.00556920 -0.00319395 0.00198613 -B 2.81424934 2.91617306 5.05780261 -B 0.66272368 0.68856478 3.53765418 -Rh 0.80508196 2.70273479 4.29683151 -Rh 2.67124886 0.90081499 4.29626668 -N 3.07228096 3.18318754 6.44422137 -N 1.74445534 1.80529817 -0.67483277 -N 0.39840398 0.42204406 2.15291907 +Lattice="4.0597165719 9.70039e-05 -0.0002654449 9.69888e-05 4.0601772665 0.00016972070000000002 -0.0006523297 0.0004168787 9.9082690348" Properties=species:S:1:pos:R:3 material_id=wbm-3-617 energy=-46.468 dataset=MatBench index=473 pbc="T T T" +Ca 3.04459370 3.04695699 7.47741386 +Ca 1.01509421 1.01623687 2.43011490 +Al 3.04467645 3.04516234 1.23669164 +Al 3.04438321 1.01571769 4.95364204 +Al 1.01452357 1.01583163 8.67227836 +Al 1.01407083 3.04494044 4.95409192 +Ni 1.01493057 1.01403187 6.27573256 +Ni 1.01530132 3.04441577 0.00008210 +Ni 3.04514684 1.01445024 -0.00050564 +Ni 3.04373780 3.04529503 3.63305578 +2 +Lattice="4.2015638216 -0.00021049490000000002 5.94562e-05 -0.000210852 4.2055598703 -0.0012476435 5.95852e-05 -0.0012475543 4.2028815909" Properties=species:S:1:pos:R:3 material_id=wbm-1-5597 energy=-5.094 dataset=MatBench index=474 pbc="T T T" +Ba -0.00143994 -0.00159523 -0.00023243 +Tl 2.10214622 2.10364613 2.10107913 12 -Lattice="4.8097166385 0.00028525990000000004 -0.00046145530000000004 0.00028525750000000003 4.8099513091 0.0001866616 -0.00046145070000000004 0.0001866626 4.8094986405" Properties=species:S:1:pos:R:3 material_id=wbm-1-37647 energy=-77.311 dataset=MatBench pbc="T T T" -Rh -0.00125107 2.40523278 2.40458640 -Rh 2.40424584 2.40502114 -0.00043820 -Rh 2.40502087 0.00040575 2.40395913 -Rh 0.00007033 0.00060770 0.00071337 -O 1.71173148 0.69380843 4.11560475 -O 0.69422775 4.11677109 1.71154522 -O 4.11573528 1.71185712 0.69329728 -O 3.09760844 3.09836678 3.09777040 -O 1.71048781 1.71136301 1.71085982 -O 0.69387499 3.09932490 4.11604400 -O 4.11630258 0.69390672 3.09872870 -O 3.09964795 4.11545076 0.69344838 -4 -Lattice="3.4332273886 8.3393e-05 1.9822018619000001 1.1448072574000001 3.2357386515 1.9816484621 0.00028578480000000003 -0.0004756838 3.963908726" Properties=species:S:1:pos:R:3 material_id=wbm-1-5728 energy=-16.345 dataset=MatBench pbc="T T T" -Be -0.00055268 0.00074772 0.00034258 -Be 2.28879250 1.61817991 3.96357203 -Zn 1.14590042 0.80896941 1.98150289 -Pt 3.43332212 2.42512897 5.94622108 +Lattice="3.3574101519 0.0006585544 -0.0013736133 -1.6693884476 7.1639649726 -0.0035149134000000003 -0.0040285461000000005 -0.0068621227 10.3165803357" Properties=species:S:1:pos:R:3 material_id=wbm-3-65212 energy=-56.488 dataset=MatBench index=475 pbc="T T T" +Fe 1.68471436 2.45756768 2.57396576 +Fe -0.00004925 4.70342323 7.73190683 +S 0.00072602 3.29749352 9.52515557 +S 1.68329571 3.87268547 0.78700720 +S 1.67983848 3.13533206 7.74483248 +S 0.00608554 4.02047450 2.58779167 +S 1.67869185 5.91976511 8.75909785 +S 0.00531682 1.24423780 1.54298402 +S 0.00631993 1.23898586 3.60091715 +S 1.67798447 5.91474800 6.70159659 +S 0.00068095 3.28495059 5.94636555 +S 1.68035406 3.85690459 4.36853020 +2 +Lattice="3.2331109716 -0.0004450001 1.8676053996 1.0776745065 3.0486114036 1.8669292003 0.0006592956 -0.0003619809 3.7340688657000003" Properties=species:S:1:pos:R:3 material_id=wbm-1-61176 energy=-5.575 dataset=MatBench index=476 pbc="T T T" +Zn -0.00006555 0.00015145 -0.00012394 +Se 2.15578794 1.52375077 3.73442567 +2 +Lattice="3.7829991157 -0.0009281710000000001 0.0005371419 -0.0009276783 3.7814680669 -0.0009455642 0.0006448769 -0.0011262997000000001 4.5796731978" Properties=species:S:1:pos:R:3 material_id=wbm-4-37203 energy=-5.284 dataset=MatBench index=477 pbc="T T T" +Sr 1.89157779 1.88915345 2.28973192 +In -0.00021964 0.00055335 -0.00009953 +7 +Lattice="6.3836304771 -0.2238054714 -1.9495849947 -2.5769158914 5.8476119085 -1.9511317557 -0.1497786728 -0.22279007180000002 6.6711810058" Properties=species:S:1:pos:R:3 material_id=wbm-1-49423 energy=-25.936 dataset=MatBench index=478 pbc="T T T" +Cs 3.63378461 -0.27961566 -1.21639761 +Cs -0.19198356 -0.28164948 3.82905224 +Cs -1.61382763 3.27269562 -1.22444240 +As 1.68893030 2.48626124 1.27714016 +S -0.48259640 2.50394435 1.89331873 +S 1.69051354 2.49446095 -0.98102356 +S 2.49762384 0.47090486 1.89401643 +6 +Lattice="3.0027363533 -1.5252100000000001e-05 -0.0001923557 -1.52193e-05 3.0021891954 0.0004045883 -0.0006012641 0.0012607292 9.4069296622" Properties=species:S:1:pos:R:3 material_id=wbm-4-38238 energy=-29.871 dataset=MatBench index=479 pbc="T T T" +V 0.00073958 -0.00015341 0.00045177 +V -0.00030543 0.00049172 6.56378315 +V 0.00037769 -0.00030460 2.84274098 +Zn 1.50108862 1.50247747 7.99108735 +Zn 1.50142399 1.50108285 1.41597067 +Cd 1.49925408 1.50281871 4.70360859 +6 +Lattice="2.7806439445 0.00023041670000000002 7.292320000000001e-05 0.0003142447 4.657369124 -2.6882151762 0.0001404555 0.0003422797 5.3770232248" Properties=species:S:1:pos:R:3 material_id=wbm-4-3744 energy=-45.909 dataset=MatBench index=480 pbc="T T T" +Mn 0.00079479 -0.00425842 0.00151428 +B 0.00011271 3.10450717 0.00073983 +B -0.00011247 1.55195585 2.68975017 +Rh 1.39013573 2.33212319 1.34563470 +Rh 1.39049297 2.33071606 -1.34541110 +Rh 1.39045160 0.00072458 2.68549762 +6 +Lattice="4.375608325 0.0001312812 -1.2435642348 -0.6411087259 5.5441093277 -2.2506753759 -0.0437746823 0.0410988677 8.1486957045" Properties=species:S:1:pos:R:3 material_id=wbm-3-59124 energy=-29.008 dataset=MatBench index=481 pbc="T T T" +Ba 3.35270112 1.80158696 3.47159746 +Ba 0.33776073 3.79209809 1.18268679 +P 1.72280498 3.70979415 6.03543266 +P 1.97095910 1.85805941 -1.37782976 +S 0.65305847 1.01597609 2.29666461 +S 3.03489035 4.57850376 2.35481649 +6 +Lattice="4.357856918 0.00020620450000000001 0.0005456891000000001 0.0005617775 4.3555147897 2.5099955149 0.0006267304000000001 0.0127136499 4.9971007637" Properties=species:S:1:pos:R:3 material_id=wbm-4-5921 energy=-36.278 dataset=MatBench index=482 pbc="T T T" +Ca -0.00000305 0.01712304 0.00580543 +Mn 2.17843755 1.94617371 1.11209342 +Mn 2.17936654 0.19554696 2.34973933 +Mn 2.17986380 2.08236036 3.98467119 +Au 0.00118684 2.97578087 5.03151343 +Au 0.00031073 1.51978127 2.53118826 12 -Lattice="4.3313616101 0.0001429349 -1.3023e-06 0.0002269673 7.0607340164 0.0004212961 -2.6330000000000003e-07 0.00044882600000000004 7.5552216092" Properties=species:S:1:pos:R:3 material_id=wbm-1-1784 energy=-60.673 dataset=MatBench pbc="T T T" -Ca 1.08241887 0.09584853 5.17408419 -Ca 1.08243338 3.62510640 6.15796093 -Ca 3.24789875 6.96638719 2.38125540 -Ca 3.24826782 3.43601430 1.39519956 -Al 3.24920225 5.95000100 6.98595337 -Al 1.08238744 1.11104161 0.57132223 -Al 1.08304684 4.64253877 3.20785711 -Al 3.24776099 2.41952760 4.34758782 -Rh 1.08415422 5.65686417 0.77005976 -Rh 3.24915901 1.40283166 6.78777703 -Rh 3.24965274 4.93321851 4.54665726 -Rh 1.08314757 2.12857493 3.00813493 -4 -Lattice="4.1897725789 -0.0007533336 2.4196060349 1.3979772365 3.9445982595 2.4162911021 0.0007865959 -0.0036842766 4.8370364632000005" Properties=species:S:1:pos:R:3 material_id=wbm-4-13784 energy=-17.293 dataset=MatBench pbc="T T T" -Lu 1.39880707 0.98188087 2.41681493 -Lu 4.19307527 2.95196119 7.25328172 -Ga 1.39630772 3.94775560 2.41770834 -Ga 2.79259875 1.97323763 4.83788410 +Lattice="4.0007015852 0.00030329280000000004 0.0008602826000000001 0.0004118451 5.5068971830999995 -0.0006684876 0.0017407906 -0.0009922369 8.2443866578" Properties=species:S:1:pos:R:3 material_id=wbm-2-40596 energy=-61.68 dataset=MatBench index=483 pbc="T T T" +Cd 3.00235782 3.43942122 7.54546528 +Cd 1.00067658 2.06503464 0.69742990 +Cd 3.00161759 0.68865247 4.82009000 +Cd 1.00142221 4.82079074 3.42242711 +Rh 3.00140627 3.41346742 4.80753616 +Rh 1.00089199 2.09471554 3.43687204 +Rh 3.00255569 0.65725587 7.56002546 +Rh 1.00020691 4.84575638 0.68435064 +Rh 3.00184961 3.37583819 2.16401352 +Rh 1.00109419 2.12855504 6.08145027 +Rh 3.00068400 0.62383733 1.96106253 +Rh 1.00236245 4.88392457 6.28674779 +6 +Lattice="6.1428950337 -0.363374458 -1.6311683918000002 -3.7143299346000003 4.9055470401 -1.6260668454 0.1916141653 0.3651523813 6.3575437224" Properties=species:S:1:pos:R:3 material_id=wbm-3-42912 energy=-22.692 dataset=MatBench index=484 pbc="T T T" +Sr 3.75453523 1.47001079 -0.85286327 +Sr -1.13528946 3.43700980 3.95463482 +Sr 1.06301383 3.94074137 0.59141254 +Sr 1.55375271 0.96672359 2.51166063 +Mn 2.07248975 3.87064322 -2.77893461 +Mn 0.35966869 0.67209910 -0.48252964 +8 +Lattice="3.9233204682 0.0002614171 0.0003586636 5.89792e-05 4.2479098223 -2.4530340434 0.0004491424 0.0005064563000000001 4.9069449982" Properties=species:S:1:pos:R:3 material_id=wbm-1-17171 energy=-57.691 dataset=MatBench index=485 pbc="T T T" +Fe 2.94298574 3.53697709 -1.22195526 +Fe 2.94326675 1.42085697 0.00018014 +Fe 2.94224196 3.53838341 1.22316823 +Fe 0.98057825 0.71082208 3.67562048 +Fe 0.98081577 2.82899569 2.45495453 +Fe 0.98160396 0.71073231 1.23172931 +Cu 0.98105606 2.83172198 0.00037233 +Cu 2.94278157 1.41622546 2.45299646 10 -Lattice="5.1268065028 0.00036005470000000003 2.9603793254 1.7092145136 4.8340524078 2.9604840011 1.4006000000000001e-05 0.0001381333 5.9207343595" Properties=species:S:1:pos:R:3 material_id=wbm-4-18266 energy=-41.617 dataset=MatBench pbc="T T T" -Li 0.00213047 0.00310349 0.00029374 -Tl 1.70866745 1.20989640 2.96225438 -Tl 5.12692402 3.62743580 8.88091614 -Pt 3.41701088 2.41817992 5.92015432 -F 2.59382526 3.58345080 7.35308301 -F 4.24093543 1.25198611 7.34896996 -F 2.59235317 3.58157129 4.48833949 -F 1.76908586 1.24718303 5.92018307 -F 5.06922029 3.58408473 5.92106837 -F 4.24200479 1.24858612 4.49192711 +Lattice="5.6207163848 0.0021346174000000002 0.0018408519 0.0011612365000000001 6.5501632407 -3.7839722855 0.0022661522 -0.0021432106 7.5642338661" Properties=species:S:1:pos:R:3 material_id=wbm-1-23193 energy=-41.178 dataset=MatBench index=486 pbc="T T T" +K 1.40817916 4.37640189 -0.00064166 +K 4.22055847 2.18914812 3.78321514 +Ti 0.15652007 0.00190239 -0.00191894 +Ti 2.65327914 0.00257764 -0.00179980 +Br 1.40698503 1.11878444 5.61203146 +Br 1.40404510 1.11761552 1.94981821 +Br 4.21554730 5.46518980 -1.90790228 +Br 1.40791062 4.30275275 3.78921603 +Br 4.21535633 2.16990433 0.00085568 +Br 4.21855206 5.45740876 1.90645633 10 -Lattice="3.5692469212 -0.0001485101 -1.0669096116 -0.3577681025 5.1946385344 -1.1951751691 0.1594091875 0.20926170090000001 7.032024064" Properties=species:S:1:pos:R:3 material_id=wbm-1-17223 energy=-62.698 dataset=MatBench pbc="T T T" -Fe 0.00102168 -0.00119705 0.00148634 -Fe 2.77693855 2.25843243 2.78627373 -Fe 0.59466134 3.14411772 1.98583480 -Pd -0.17945284 2.59724897 -0.59891133 -Pd 2.62531556 4.74546063 2.27706895 -Pd 0.74493768 0.65847952 2.49207515 -Pd 2.07787283 1.66105206 0.44739793 -Pd 1.29250729 3.74401787 4.32175059 -Pd 1.87328698 4.24127821 -0.23522189 -Pd 1.49757891 1.16343579 5.00441536 -12 -Lattice="6.104781354 -3.75297e-05 -2.4041990098 -0.9013407725 5.94061962 -2.2867186709 0.064525918 0.0393736654 9.1126701394" Properties=species:S:1:pos:R:3 material_id=wbm-2-24681 energy=-39.952 dataset=MatBench pbc="T T T" -Cs 4.98156086 0.56955486 3.68677294 -Cs 0.29074714 5.41261452 0.74158316 -Cs 3.75778043 2.67258466 0.59234893 -Cs 1.51265272 3.30796317 3.83054775 -Li 1.07770356 2.97103591 -1.74570905 -Li 4.12589600 2.97158831 -2.94683048 -In 1.52389232 -0.00129482 -0.60084830 -In 4.57695843 -0.00063159 -1.80314335 -P 5.01968876 4.06537487 3.79080684 -P 2.44663599 0.91453829 6.20744181 -P 2.82038264 5.06150585 -1.78522840 -P 0.24618908 1.91553354 0.62415134 -12 -Lattice="5.3210909102 -0.0001060213 0.0003726156 -0.0003122342 5.372989962 0.319427838 0.0010131008000000001 0.3138329881 5.4055205301" Properties=species:S:1:pos:R:3 material_id=wbm-1-44197 energy=-92.831 dataset=MatBench pbc="T T T" -Er 2.57450532 4.38669043 1.72777142 -Er -0.08641615 1.14250124 1.29548538 -Er 2.75160355 1.30112749 3.99554225 -Er 5.41361709 4.54463645 4.43243785 -O 1.33070804 0.28803935 2.72106608 -O 1.33009419 0.44726198 5.42182057 -O 3.99092843 5.39865946 3.00931495 -O 3.98864202 5.24635451 0.30739650 -F 4.06490277 2.82116265 5.09393457 -F 3.91416073 2.65739218 2.39278601 -F 1.25084028 2.86557549 0.62745972 -F 1.40716410 3.02090013 3.32691079 -12 -Lattice="4.6083429985 0.0404096901 0.0001845618 -0.1875079854 4.604819272 0.000519896 0.0002453213 0.0007101408 6.1591040301" Properties=species:S:1:pos:R:3 material_id=wbm-4-25385 energy=-73.035 dataset=MatBench pbc="T T T" -Ga 0.00007945 0.00004852 3.07983570 -Ga -0.00004344 -0.00030670 0.00028363 -Sb 2.20984624 2.32342051 1.54034286 -Sb 2.20996054 2.32378350 4.61989476 -O 1.26855233 3.22132491 3.08009444 -O 3.15196522 1.42554763 0.00004548 -O 3.15208821 1.42590251 3.07960470 -O 1.26867491 3.22167996 6.15965352 -O 3.57352460 3.75286409 4.61997650 -O 0.84873568 0.89152119 1.53944335 -O 3.57340185 3.75250872 1.54042429 -O 0.84885824 0.89187665 4.61899521 +Lattice="5.5273960052 -0.0002785695 -0.0004668955 -0.0001085307 6.8133529789 -3.9330349818 6.714770000000001e-05 -0.0011897845 7.8640108747" Properties=species:S:1:pos:R:3 material_id=wbm-1-59196 energy=-42.373 dataset=MatBench index=487 pbc="T T T" +Cs 4.07855629 2.27152932 3.93350323 +Cs 1.31600200 4.54417717 0.00128221 +V 2.30815608 0.00061329 -0.00142566 +V 5.84362595 0.00108733 -0.00054104 +Br 4.08398359 2.05344765 0.00202157 +Br 1.31631654 1.18374088 2.06080319 +Br 4.08071439 5.78735756 2.15273036 +Br 1.31398347 4.43303212 3.92419221 +Br 1.31653219 1.18942953 5.80736920 +Br 4.08044885 5.78273914 -2.15854361 +8 +Lattice="3.7001458346 0.0023937244 0.0002056322 -1.846704225 5.7875070831 -0.00359486 0.00020837940000000002 -0.0046295531 9.2412460422" Properties=species:S:1:pos:R:3 material_id=wbm-4-24385 energy=-28.754 dataset=MatBench index=488 pbc="T T T" +Ni 1.85126540 5.14300604 2.30545185 +Ni -0.00091855 0.64056266 6.93102003 +Te 1.84866692 1.24328278 8.53236048 +Te 0.00090951 4.55161145 0.70293108 +Te 0.00156563 4.54169317 3.90632809 +Te 1.84731960 1.23545616 5.32843996 +Br 0.00298940 1.71517940 2.31436483 +Br 1.86280206 4.07029334 6.93053094 12 -Lattice="4.1448453636 -0.0003745182 -0.0007751048 -7.40948e-05 8.5980563549 -3.2885996888999998 -0.0020177163000000002 0.3071112679 9.7890321135" Properties=species:S:1:pos:R:3 material_id=wbm-2-23414 energy=-52.164 dataset=MatBench pbc="T T T" -K 1.03251256 7.10888378 4.78370351 -K 3.10659068 1.80308357 1.71602793 -Sc 1.03160517 3.04399106 7.18970497 -Sc 3.10828879 5.86419576 -0.69338353 -Cu 1.03849994 8.04613228 0.99292381 -Cu 3.11080213 0.84978792 5.51313554 -Te 3.10566701 1.26138489 8.07071478 -Te 1.03535865 7.64866738 -1.56781829 -Te 1.03764438 2.08185018 4.48994734 -Te 3.10865691 6.81525763 2.01013160 -Te 3.10502873 4.93484900 6.44541298 -Te 1.03586621 3.97067517 0.04744330 +Lattice="4.7931276245 0.0052475286 2.0664054491 -0.8803773492 4.7107365023 2.0625114226 0.0568827613 0.0631237997 6.4750803212" Properties=species:S:1:pos:R:3 material_id=wbm-1-15256 energy=-73.543 dataset=MatBench index=489 pbc="T T T" +Ca 1.32647374 3.04212966 3.53068828 +Ca 2.77211345 1.89540519 6.77163779 +Mn 3.93036249 0.40660443 4.07079818 +Mn -0.29732262 3.96716745 7.31102682 +F 0.26586757 2.09045216 1.65594528 +F -0.15248328 0.67468579 3.95129686 +F 1.45424568 3.77391586 6.24944595 +F 3.81778182 -0.05945678 2.07129344 +F 0.84545560 4.76901712 8.62490682 +F 2.59036950 1.68297945 4.56099887 +F 4.14913027 3.55339108 6.20391595 +F 3.11580410 2.87835563 8.62202878 +8 +Lattice="4.4296752836 -0.0015667613 0.0015734061 -0.0028640883 4.7456042091 -2.742617369 0.0021164853 -0.0009380157000000001 5.4836090092" Properties=species:S:1:pos:R:3 material_id=wbm-1-60515 energy=-30.84 dataset=MatBench index=490 pbc="T T T" +Ta 1.10548772 3.16231344 0.00011960 +Ta 3.32143140 1.57843122 2.74304000 +Zn 3.32256947 3.97802826 -1.41373706 +Zn 3.32081364 1.53072054 0.00048433 +Zn 3.32100693 3.97665469 1.41377495 +Zn 1.10762497 0.76602316 4.15635507 +Zn 1.10877098 3.21298409 2.74083277 +Zn 1.10800561 0.76722337 1.32938506 +3 +Lattice="4.0541750413 -0.0001097292 2.3406991952 1.3513620792 3.8233176876 2.3404621325 0.0001176679 -0.0002199767 4.6808671479" Properties=species:S:1:pos:R:3 material_id=wbm-3-12996 energy=-10.479 dataset=MatBench index=491 pbc="T T T" +Ca 2.70291691 1.91150059 4.68129590 +Cu 1.35178049 0.95514557 2.34027340 +Pb 4.05371737 0.00048128 2.34064424 +4 +Lattice="3.4502263262 -6.12572e-05 1.9921188738 1.1506415016 3.2511508729 1.9910382573 0.0006661677 -0.0008523625 3.9830838965" Properties=species:S:1:pos:R:3 material_id=wbm-5-11149 energy=-26.593 dataset=MatBench index=492 pbc="T T T" +Li 3.45052447 2.43815906 5.97363452 +Fe 2.30091535 1.62423697 3.98436931 +Fe 0.00092609 0.00031738 -0.00097983 +Ir 1.14993509 0.81264248 1.99233755 8 -Lattice="4.3012755527 0.0078261023 -0.0017574253 -2.1573134892 4.7678737045 0.0031484861000000003 -0.004030520100000001 -0.0023293448 5.7468135735" Properties=species:S:1:pos:R:3 material_id=wbm-3-24849 energy=-57.578 dataset=MatBench pbc="T T T" -Tb 2.14718759 0.94846689 1.43974695 -Tb -0.00918609 3.82456223 4.30857259 -Fe 2.14344882 3.80006179 2.51608466 -Fe -0.00332877 0.97177992 3.23069655 -Fe -0.00312399 0.97155444 5.38876402 -Fe 2.14391230 3.80217326 0.35922547 -Pt -0.00526260 2.87493488 1.43528083 -Pt 2.14607896 1.89994849 4.31444745 -6 -Lattice="3.1731067250000002 -0.0001802514 0.0015964364 1.5861230643000002 2.7474295585 0.0010529095 0.004042432 0.0007436571 8.3116168248" Properties=species:S:1:pos:R:3 material_id=wbm-1-39266 energy=-47.612 dataset=MatBench pbc="T T T" -Na 3.17571081 0.00024331 4.15775246 -Zr 1.58600693 0.91476776 1.31219783 -Zr 3.17494058 1.83168297 7.00279705 -O 1.58986333 0.91627058 5.74227795 -O 3.17181171 0.00016094 0.00210633 -O 3.17668530 1.83305208 2.57040226 +Lattice="3.9494508236 -4.23139e-05 0.0005792039 -4.22857e-05 3.9492421671 0.0006434961000000001 0.0012670350000000001 0.0014062374 8.7799770094" Properties=species:S:1:pos:R:3 material_id=wbm-3-57207 energy=-45.606 dataset=MatBench index=493 pbc="T T T" +Sc 0.98851895 0.98758417 0.77842729 +Sc 2.96425848 2.96392809 8.00409962 +Cd 0.98757768 2.96252335 4.39070168 +Cd 2.96243609 0.98826777 4.38888615 +As 2.96049643 2.96452014 2.47779144 +As 0.98659037 0.98782556 6.30305412 +O 0.98841526 2.96042557 0.00066524 +O 2.96314199 0.98594347 0.00119623 4 -Lattice="3.0555045066 -4.5828700000000004e-05 -0.0003424941 -1.5277920995 2.6454807491 -2.3909500000000002e-05 -0.0005555641000000001 -0.0003555082 5.1684145983" Properties=species:S:1:pos:R:3 material_id=wbm-1-30633 energy=-28.976 dataset=MatBench pbc="T T T" -Ti 0.00026045 1.76527583 1.08414352 -Zn 0.00081987 0.00023693 3.40135952 -N -0.00170115 -0.00114025 0.14296408 -N 1.52758474 0.88058345 2.33457149 -12 -Lattice="3.771844631 -0.00031734790000000003 -0.0005596073 -0.0001437331 7.8508742829 -3.5303993518 -0.0014883322 -0.1971131922 10.3335556608" Properties=species:S:1:pos:R:3 material_id=wbm-1-58548 energy=-56.705 dataset=MatBench pbc="T T T" -Ti 0.94124759 2.03138668 7.43634749 -Ti 2.82905208 5.62102629 -0.63448489 -Tl 0.94226673 5.43025053 4.83564572 -Tl 2.83114231 2.22680726 1.96961284 -Ni 0.94320128 7.09010528 0.83167669 -Ni 2.82836585 0.56467342 5.97042132 -Te 2.82599024 0.36944267 8.51022118 -Te 0.94229551 7.28352611 -1.70884808 -Te 0.94218870 1.74333457 4.76064243 -Te 2.82808091 5.91050401 2.04071784 -Te 2.82613987 4.12169494 7.14750919 -Te 0.94130433 3.52791064 -0.34388151 +Lattice="4.0900817957 0.0006817577 2.3617422491 1.3642994786 3.8551877203 2.3612293886 0.0009916935 7.31054e-05 4.7217667416" Properties=species:S:1:pos:R:3 material_id=wbm-1-61659 energy=-24.66 dataset=MatBench index=494 pbc="T T T" +Zr 2.72846295 1.92808516 4.72213409 +Bi -0.00006369 0.00050873 0.00020187 +Pd 4.09119757 2.89182544 7.08307285 +Pd 1.36346262 0.96349455 2.36169877 +8 +Lattice="5.8529923753 0.0001611707 -0.0005696699000000001 0.00033356090000000003 6.0678584255 -1.8231852561 -0.0006075771 -0.0512908193 6.3370804121" Properties=species:S:1:pos:R:3 material_id=wbm-1-45670 energy=-25.108 dataset=MatBench index=495 pbc="T T T" +Rb 4.39038583 1.82379217 5.60901254 +Rb 4.38947247 5.89535567 0.18170392 +Rb 1.46293233 4.19118520 -1.09468185 +Rb 1.46215957 0.12160964 4.33089528 +Cu 2.92776777 3.00884504 2.25776649 +Cu -0.00289875 3.00776007 2.25581437 +P 4.38946151 4.33394664 3.25041712 +P 1.46509652 1.68434009 1.26265891 10 -Lattice="4.2283577428 0.0083563616 -0.0002387203 0.0083557508 4.2307048834 -0.0049077962 -0.0005895364 0.0323505799 10.1349586666" Properties=species:S:1:pos:R:3 material_id=wbm-1-19460 energy=-64.38 dataset=MatBench pbc="T T T" -Y 1.07751700 1.08452779 7.62363406 -Y 3.19447160 3.18854431 2.50464317 -Ge 1.08092713 3.19142809 5.06276509 -Ge 3.19749809 3.19670796 8.77952271 -Ge 3.18898335 1.07910117 5.06808282 -Ge 1.07725844 1.07617820 1.35035300 -Pt 3.19196369 1.05267551 -0.00182675 -Pt 1.07462489 1.07281131 3.75558001 -Pt 3.19591453 3.19534050 6.37478060 -Pt 1.08412614 3.22010529 10.13151563 -12 -Lattice="2.9919623487 0.0002807517 0.0008891966000000001 -1.4957376361999999 2.5895206637 -0.0004167581 0.0044828955 0.0002441436 13.9389528425" Properties=species:S:1:pos:R:3 material_id=wbm-1-23759 energy=-67.26 dataset=MatBench pbc="T T T" -Li 0.00130582 1.72813107 9.19732115 -Li 1.49910839 0.86371395 4.74408868 -Li 0.00005929 0.00449387 -0.00080076 -Li 0.00336364 0.00047523 6.97082939 -Rh 0.00050522 1.72585438 2.33353735 -Rh 1.49870678 0.86396124 11.60650128 -O 0.00331930 1.72492334 12.68482401 -O 1.49700654 0.86237491 1.25300248 -O 0.00312353 0.00002808 10.51966548 -O 0.00078105 -0.00300471 3.41795172 -F 0.00323212 1.72563929 5.82550293 -F 1.49904314 0.86395781 8.11370663 -4 -Lattice="3.9356875014 0.0002927705 2.2719228692 1.3120893251 3.7104951947 2.2722125435000002 6.2662e-05 0.0003990801 4.5437372167" Properties=species:S:1:pos:R:3 material_id=wbm-3-78186 energy=-19.253 dataset=MatBench pbc="T T T" -Tm 1.31086557 0.92886955 2.27035838 -Zn 3.93618014 2.78298674 6.81682710 -Pd 0.00033683 -0.00012988 0.00031915 -Pd 2.62436753 1.85506159 4.54431112 -6 -Lattice="4.0688348512 -7.633310000000001e-05 -0.00040661120000000004 -0.00035747430000000003 4.6235143456 2.6699018666 -0.0005395160000000001 -0.00030857460000000003 5.3400991409" Properties=species:S:1:pos:R:3 material_id=wbm-3-12958 energy=-31.405 dataset=MatBench pbc="T T T" -Ca 0.00012236 0.00028967 -0.00086082 -Cu -0.00069138 3.08113631 5.34031958 -Cu -0.00042141 1.54048779 2.67091494 -Pt 2.03418254 2.31323860 1.33533872 -Pt 2.03429151 0.00016886 2.66871925 -Pt 2.03397466 2.31097583 4.00496043 +Lattice="3.4073387344 0.0007647704 -1.1699525011 0.0008109221 4.2672652721 -0.0004137314 -0.0545105132 -0.0005376698 5.3900891989" Properties=species:S:1:pos:R:3 material_id=wbm-4-15748 energy=-56.801 dataset=MatBench index=496 pbc="T T T" +Ti 2.93336121 1.06992868 2.99242987 +Ti 0.42088107 3.20224033 1.22564964 +H 2.36699293 4.13893319 1.35255334 +H 0.98266754 0.12835059 2.87006112 +H 0.98433932 2.00393867 2.87009681 +H 2.36548035 2.26327871 1.34931269 +H 0.28298906 1.06581149 0.81209169 +H 3.07562669 3.20099020 3.40579899 +Ir 1.97452170 1.06487482 0.19697209 +Ir 1.38133586 3.19911522 4.02364867 4 -Lattice="4.0737481291 -2.82356e-05 2.3518471855 1.3580231826 3.8407878888 2.3516155045 0.0001161395 -0.0002016264 4.703493211" Properties=species:S:1:pos:R:3 material_id=wbm-1-28957 energy=-16.395 dataset=MatBench pbc="T T T" -Mg 1.35842585 0.95984017 2.35137451 -Zr 4.07529497 2.87987883 7.05540092 -Ag -0.00059899 0.00097728 0.00031896 -Ag 2.71470933 1.92014076 4.70333946 +Lattice="4.038177456 0.0003310376 9.8733e-05 -2.0188020327 3.4970212254 1.89244e-05 0.0001350214 0.0001081977 5.6152341854" Properties=species:S:1:pos:R:3 material_id=wbm-2-39989 energy=-17.592 dataset=MatBench index=497 pbc="T T T" +In 0.00075815 2.33169636 1.40412074 +In 2.01952498 1.16623798 4.21098345 +Pd 0.00025077 -0.00030475 2.80796284 +Pd -0.00095595 -0.00011503 -0.00009809 +9 +Lattice="3.1054488624 0.000131494 0.0007983138 -0.0005453571 5.726430502 -3.3104570982 0.0015456365000000001 -0.004219447800000001 6.6136099731" Properties=species:S:1:pos:R:3 material_id=wbm-3-75559 energy=-75.555 dataset=MatBench index=498 pbc="T T T" +Mn 1.55203963 -0.00559533 -0.00060356 +V 0.00101381 4.25815811 2.45925933 +V 0.00073654 1.46099655 -0.84377612 +V 0.00273984 -0.00146231 1.68541879 +V 1.55277447 0.00350904 3.99289615 +V 1.55199623 3.45603796 -1.99192485 +V 1.55253743 2.26799687 1.30589335 +As -0.00014359 3.81918245 -0.00133083 +As 0.00020416 1.90807282 3.30522296 +8 +Lattice="6.270013392 0.0007521149 -4.2411200000000005e-05 0.0007883972 6.4397571065 -1.6724185521 -3.62101e-05 -0.12108990080000001 6.6536545909" Properties=species:S:1:pos:R:3 material_id=wbm-1-22567 energy=-22.157 dataset=MatBench index=499 pbc="T T T" +K 1.57156435 4.33155528 -1.07712439 +K 4.70809684 1.98857929 6.05763684 +K 1.56201160 -0.03777523 4.46243343 +K 4.70211971 6.35027770 0.51835557 +Cu 0.00863480 3.16296603 2.49709380 +Cu 3.12679861 3.16558665 2.48717458 +Bi 1.56814259 1.56523293 1.23314354 +Bi 4.70068710 4.75087861 3.74608233 6 -Lattice="3.7966667967000003 0.0004996708 -1.629152177 0.0079009523 4.2631634523 0.0217993359 0.367794395 -0.0313008419 6.0949478280000005" Properties=species:S:1:pos:R:3 material_id=wbm-4-37915 energy=-34.082 dataset=MatBench pbc="T T T" -Ti 3.74958113 1.03012964 3.46914797 -Ti 0.45317154 3.18359440 1.02597646 -In 2.32632981 1.04969079 0.14945820 -In 1.87751209 3.16360332 4.34468303 -Pd 1.14757884 1.04267717 2.64329989 -Pd 3.05426409 3.16974705 1.85134613 -4 -Lattice="4.1342427698 0.0003004698 2.3857309362 1.3780892938 3.8977792584 2.3862070866 -0.0005394684 0.00020173050000000002 4.7723962385" Properties=species:S:1:pos:R:3 material_id=wbm-1-8687 energy=-14.959 dataset=MatBench pbc="T T T" -Ca 1.37836454 0.97475734 2.38665643 -Ge 4.13444170 2.92168599 7.15867155 -Au 2.75581529 1.95073578 4.77184746 -Au -0.00093264 0.00024308 -0.00067405 -4 -Lattice="3.1304911585 2.17625e-05 -0.8686452155000001 -0.7478879711 5.3321505745 -2.7057666474 -0.24801618790000002 -0.8005747593 5.1979845522" Properties=species:S:1:pos:R:3 material_id=wbm-1-17689 energy=-15.429 dataset=MatBench pbc="T T T" -In 0.11469022 0.20535044 0.42438720 -In 0.83255879 1.61882081 3.00662646 -In 0.15548917 3.19228618 0.55868508 -Fe 2.22443787 -0.39671955 1.94656586 +Lattice="4.2272985873 0.0048995674 1.8866241022999999 1.5942262132 4.7849028473 2.1044023646 0.0988668801 0.2845447947 5.4540510724" Properties=species:S:1:pos:R:3 material_id=wbm-4-33770 energy=-30.664 dataset=MatBench index=500 pbc="T T T" +Sc 2.58618417 1.41365743 5.56036000 +Sc 3.33382976 3.66390800 3.88561186 +Au 1.26904678 1.69062388 2.83304345 +Au 4.65156026 3.38219341 6.61180190 +Au 2.11559150 4.22533313 6.61228222 +Au 3.80502298 0.84750628 2.83254656 +12 +Lattice="4.7279051161 0.0010521868 0.00043566620000000004 0.0013127993 6.0432423972 0.0016929065 0.00075414 0.0023452339000000003 8.1886822654" Properties=species:S:1:pos:R:3 material_id=wbm-4-33737 energy=-43.025 dataset=MatBench index=501 pbc="T T T" +Sc 1.18116143 3.02375369 6.14298090 +Sc 3.54558018 0.00170178 2.04764495 +Sc 3.54473728 3.02321421 2.04907651 +Sc 1.18331771 6.04548427 6.14368359 +Cd 3.54573014 1.51211560 4.77677125 +Cd 1.18426468 4.53753904 3.41229731 +Cd 1.18140004 1.51081214 0.68221301 +Cd 3.54859479 4.53884749 7.50685520 +Ag 1.18509805 4.52913132 0.68415628 +Ag 1.18309580 1.51259192 3.41295665 +Ag 3.54742488 1.51405597 7.50751480 +Ag 3.54942735 4.53059149 4.77871459 +48 +Lattice="7.5185991419 0.0005267224 4.92483e-05 0.0006062301000000001 8.5836966293 0.0001664159 6.24343e-05 0.0001846447 9.5711381284" Properties=species:S:1:pos:R:3 material_id=wbm-1-59218 energy=-316.004 dataset=MatBench index=502 pbc="T T T" +V 0.00041482 2.88150489 3.03571281 +V 0.00138307 5.70596382 6.53085538 +V 0.00206289 7.17282721 1.74686514 +V 0.00009973 1.41355216 7.82210457 +V 1.81043127 5.70564073 9.13527220 +V 1.80236745 2.87967830 0.43974627 +V 5.71010052 1.41483772 5.22435420 +V 5.71450510 7.17029733 4.35049534 +V 5.71539818 2.87939095 0.43903221 +V 5.70717826 5.70533973 9.13454750 +V 1.80416887 7.17020119 4.35024550 +V 1.80863849 1.41330933 5.22449131 +Co 5.67822999 -0.00216023 0.00089459 +Co 1.84067715 4.29274843 4.78623689 +Co 1.84192000 -0.00166529 0.00065046 +Co 5.67764376 4.29149949 4.78568745 +Co 1.86788246 0.78464379 2.37874180 +Co 1.86822185 7.80079635 7.19259016 +Co 5.65130612 5.07380741 2.40831172 +Co 5.65027295 3.50540722 7.16281453 +Co 5.65076136 7.79905464 7.19336226 +Co 5.64999064 0.78429665 2.37711991 +Co 1.86863244 3.50839570 7.16436622 +Co 1.86893357 5.07608722 2.40778062 +Ge 3.75952673 4.62520739 1.16211817 +Ge 3.76043389 3.95561950 8.41152230 +Ge 3.75972663 0.33123511 3.62380481 +Ge 3.76016449 8.25096803 5.94700476 +Ge -0.00087486 0.36224718 3.62508688 +Ge -0.00023337 8.22637379 5.94554637 +Ge 0.00020425 4.65529808 1.15871415 +Ge -0.00083330 3.93466129 8.40968805 +Ge 3.75904807 1.24367988 0.85487692 +Ge 3.75965156 7.34349216 8.71326838 +Ge 3.76060550 5.53615034 3.92892940 +Ge 3.75782690 3.05233653 5.64109360 +Ge 5.01379027 2.88569747 3.04259220 +Ge 5.01370939 5.69615150 6.52843710 +Ge 2.50781277 7.17864619 1.74422308 +Ge 2.50613420 1.40501678 7.82875138 +Ge 2.50703048 5.69741523 6.52891373 +Ge 2.50655816 2.88648300 3.04312089 +Ge 5.01354898 1.40351653 7.82892104 +Ge 5.01467680 7.17737464 1.74400713 +Ge 0.00026830 3.11251881 5.69627664 +Ge 0.00000432 5.47177033 3.87300283 +Ge 0.00030672 7.40306917 8.65880700 +Ge -0.00014367 1.17836662 0.90990507 4 -Lattice="3.2289401793 -0.48728750140000004 2.7034378725 0.9720284791 3.1147284005 2.701785177 -0.7631636149000001 -0.4865678385 4.1429393822" Properties=species:S:1:pos:R:3 material_id=wbm-5-16596 energy=-32.63 dataset=MatBench pbc="T T T" -Sc 0.85878619 0.53629190 2.38602856 -P 2.58301537 1.60947544 7.17013979 -Ru 1.71703431 1.06842405 4.77137536 -Ru -0.00213279 -0.00287458 -0.00530013 +Lattice="4.1482527381 0.0001629325 2.3964470448 1.3821539103 3.9137207202 2.3981042104 -0.0002753281 0.0018430873 4.7926246511" Properties=species:S:1:pos:R:3 material_id=wbm-3-12495 energy=-17.593 dataset=MatBench index=503 pbc="T T T" +Ca 2.76543844 1.95695786 4.79327291 +Ca 0.00004018 -0.00098692 -0.00020602 +Ni 4.14760533 2.93791211 7.19166299 +Pt 1.38210196 0.97971097 2.39603397 8 -Lattice="3.5249817844 2.482e-07 0.0003758861 -1.7623156089 5.0150223158 -0.0004047532 0.0009189343 -0.0003738907 8.583059548" Properties=species:S:1:pos:R:3 material_id=wbm-3-37829 energy=-31.782 dataset=MatBench pbc="T T T" -Mg 0.00002793 1.39912172 4.70561188 -Mg 1.76299068 3.61764468 3.87607870 -Mg 0.00019812 1.39874474 8.16764507 -Mg 1.76225398 3.61819437 0.41496738 -Zr 1.76314587 0.62675330 2.14667380 -Zr 0.00134866 4.38657691 6.43714724 -Cu 1.76353452 2.37282413 6.43791996 -Cu 0.00084068 2.63873483 2.14607869 -4 -Lattice="3.6951747065 0.0003506445 -2.96056e-05 0.0003389561 3.5435047655 -4.73209e-05 -2.87371e-05 -4.73205e-05 3.5434134454" Properties=species:S:1:pos:R:3 material_id=wbm-4-38412 energy=-29.123 dataset=MatBench pbc="T T T" -V 0.00425762 -0.00099771 -0.00187792 -Ni 1.84614762 0.00068085 1.77266061 -Ni 1.84725831 1.77150675 0.00049405 -Rh -0.00217863 1.77261820 1.77205978 +Lattice="5.8341125004 -0.035934835400000004 -2.9388456988 -1.833328389 5.3829052717 -3.2870120306 0.5615827573000001 0.3124047876 7.8426773551" Properties=species:S:1:pos:R:3 material_id=wbm-4-23310 energy=-29.432 dataset=MatBench index=504 pbc="T T T" +Na 2.10906324 2.50027180 -3.13352527 +Na 4.02840707 1.57375496 0.81225440 +Sn 0.19374502 4.28666834 0.84633518 +Sn -0.00696661 -0.00181736 0.03800077 +Se 3.62514449 4.89731791 -3.74627793 +Se 4.23929781 0.55754172 3.58301555 +Se 1.42392363 2.08245281 -0.31306901 +Se 0.07487798 3.75542070 3.65079629 8 -Lattice="4.3615425226 -0.0007148731 -0.0001198965 -2.1813903568 3.777562777 -2.3415100000000002e-05 -0.0002434031 -0.0001947671 8.701673363" Properties=species:S:1:pos:R:3 material_id=wbm-3-66929 energy=-36.686 dataset=MatBench pbc="T T T" -Sc -0.00037291 2.51883105 2.17468289 -Sc 2.17812075 1.25840505 6.52513719 -Ga -0.00009754 -0.00045939 0.00260515 -Ga -0.00030160 -0.00027793 4.35144516 -Au -0.00084765 2.51753306 7.89894941 -Au 2.18130456 1.25882692 0.80181897 -Au 2.18177887 1.25911311 3.54705115 -Au 0.00002011 2.51789015 5.15373695 +Lattice="4.4274351020000005 -0.0295469672 0.0009918794000000001 -2.1793404974 4.6586050897 -0.0002728454 0.0014187378 0.00025805450000000003 5.7807819634" Properties=species:S:1:pos:R:3 material_id=wbm-3-24895 energy=-65.721 dataset=MatBench index=505 pbc="T T T" +Y 0.00703149 0.90630463 4.33507640 +Y 2.24162647 3.72449384 1.44694404 +Fe 0.02810640 3.68316381 3.26881515 +Fe 2.22325882 0.94370026 2.51219817 +Fe 0.02971684 3.68559385 5.40237568 +Fe 2.22234739 0.94504147 0.37782756 +Ir 0.01387774 1.90105958 1.44365870 +Ir 2.23208825 2.72790722 4.33910829 +12 +Lattice="5.4344975191 -5.4478400000000003e-05 3.99158e-05 -2.7172959413 4.7064437776 0.0001717414 5.3906e-05 0.00029917590000000003 7.3991320848" Properties=species:S:1:pos:R:3 material_id=wbm-1-4862 energy=-65.248 dataset=MatBench index=506 pbc="T T T" +Ca -0.00238567 -0.00021941 3.69641777 +Ca -0.00060537 -0.00114853 -0.00131036 +B 0.00059288 3.13694272 0.00058293 +B 2.71795203 1.56765081 0.00078222 +Pd 2.71762680 0.00043004 1.45497448 +Pd -1.35821303 2.35319787 1.45518501 +Pd 2.71825754 1.57008323 3.70053741 +Pd -0.00077576 3.13922310 3.70042394 +Pd 1.35886971 2.35359537 1.45596481 +Pd -1.35827749 2.35324645 5.94472755 +Pd 2.71747151 0.00036774 5.94442664 +Pd 1.35853572 2.35353410 5.94422866 5 -Lattice="4.3777486214 0.2504047987 -1.790399536 -0.8597856876000001 4.4290284075 -1.2497197665 -0.5671710409 0.24124488630000002 5.0611229255" Properties=species:S:1:pos:R:3 material_id=wbm-3-59737 energy=-29.324 dataset=MatBench pbc="T T T" -Ta 0.00086735 0.00117312 0.00033468 -Sn 1.94799191 3.90736560 -0.71229247 -Sn 1.00240339 1.01241663 2.73295603 -Pd 2.91658338 2.38404429 1.36969630 -Pd 0.03373777 2.53635656 0.65131261 +Lattice="3.7098832749 -0.0002279862 -1.529140864 -0.6293907074 3.6566846361 -1.5296083475 -0.0116422472 -0.0144898695 5.236929517" Properties=species:S:1:pos:R:3 material_id=wbm-4-28938 energy=-32.705 dataset=MatBench index=507 pbc="T T T" +Zn 3.08262629 3.65485310 -3.06120183 +P 1.91561594 2.27539041 -0.61585855 +P 1.15115353 1.36771179 2.79507915 +Ru 0.44974711 2.73549057 1.09040622 +Ru 2.61902261 0.90691143 1.08921393 +8 +Lattice="5.4582688961 0.000238952 2.222425104 2.2755551491 4.9610964845000005 2.2223700511 0.0022702329 0.0013696941000000001 7.8089225273" Properties=species:S:1:pos:R:3 material_id=wbm-3-57923 energy=-31.885 dataset=MatBench index=508 pbc="T T T" +Cs 3.86877973 2.48002810 6.12644824 +Cs 7.03176039 4.51138584 6.16890889 +Cs 0.70481344 0.45153289 6.08512744 +P 1.99755694 1.28137297 2.90735146 +P 5.74097553 3.68184500 9.34384126 +Pd 2.72689853 0.00004461 1.10997073 +Pd 3.86784268 2.48098005 2.22494676 +Pd 1.13543249 2.48090879 1.11249457 4 -Lattice="3.85117266 0.0 2.358163136e-16 6.374512872e-16 3.96394695 2.427217472e-16 0.0 0.0 3.96394695" Properties=species:S:1:pos:R:3 material_id=wbm-4-24875 energy=-25.865 dataset=MatBench pbc="T T T" -Tm 0.00000000 0.00000000 0.00000000 -Ni -0.00000000 1.98197347 1.98197348 -Pt 1.92558633 0.00000000 1.98197348 -Pt 1.92558633 1.98197347 0.00000000 -10 -Lattice="4.5160509049 -0.0013789605 -2.5735243075 -1.4645243826 4.2773483021 -2.5743858339 0.0709276693 0.0984088439 5.3820246599" Properties=species:S:1:pos:R:3 material_id=wbm-2-35377 energy=-63.287 dataset=MatBench pbc="T T T" -Ca 0.06831920 3.26599927 0.10944046 -Ca 3.05757430 1.10752110 0.12368861 -Ni 4.58799518 0.09724773 2.80866595 -Ru 1.52625478 2.13766464 -2.57417253 -O 2.72536222 2.89750615 -3.87594233 -O 0.30468633 3.61450233 2.41802705 -O 2.81875897 0.76211486 -2.18615253 -O 0.39671206 1.47736452 4.11077915 -O 0.81981917 1.10070670 1.42849417 -O 2.29707052 3.27190435 -1.19181923 +Lattice="3.8912061544 -0.0004592495 2.2463000132 1.2968938834000001 3.669072045 2.2459920439 -0.0004081051 -0.0006657408 4.4933068551" Properties=species:S:1:pos:R:3 material_id=wbm-2-19069 energy=-34.31 dataset=MatBench index=509 pbc="T T T" +Nb 1.29682908 3.66862472 6.73955682 +Nb 2.59339443 1.83418494 4.49349751 +Ga 1.29861836 0.91700315 2.24593729 +Mo 3.88917534 2.75051776 6.73870791 8 -Lattice="5.1531151662 -0.0009469834 -0.00033211920000000004 -0.0007103301 4.7887906372 -2.7641424784 -0.0003579117 0.00041467800000000003 5.5290033511" Properties=species:S:1:pos:R:3 material_id=wbm-1-44598 energy=-59.482 dataset=MatBench pbc="T T T" -Sc 2.57763229 0.00063262 3.61086263 -Sc 0.00049293 0.00017977 1.91604221 -Sc -0.00356689 1.66132127 -0.95955483 -Sc 2.57608661 1.65844763 0.95844428 -Sc 2.57602733 3.12620582 -1.80271783 -Sc -0.00026097 3.12747860 1.80493204 -O 1.28809039 1.59696812 2.76435566 -O 3.86508152 3.19401466 0.00138816 -3 -Lattice="3.8424848163 3.17728e-05 2.2193113199 1.2805749241 3.6219713149 2.2198026177 -0.0006429012 0.00014714560000000002 4.4397365039" Properties=species:S:1:pos:R:3 material_id=wbm-2-48402 energy=-19.114 dataset=MatBench pbc="T T T" -Y 2.56075247 1.81173687 4.43990515 -Si 0.00044060 -0.00067107 0.00004316 -Pd 1.28061956 0.90554688 2.21918952 +Lattice="4.0846837772 -0.0014342746000000001 -0.6859175774 -0.0011146202 4.144643136 0.0020290611 0.07051628780000001 0.006011223400000001 12.9498260357" Properties=species:S:1:pos:R:3 material_id=wbm-3-68229 energy=-26.642 dataset=MatBench index=510 pbc="T T T" +In 0.79893904 3.11340127 4.79066014 +In 3.35240642 1.03623643 7.47746243 +Te 2.37755881 3.10669315 1.64784224 +Te 1.78069971 1.04271448 10.61494790 +Te 0.33617076 1.03540866 1.99459634 +Te 3.82175869 3.11493026 10.27359958 +Se 2.89397127 1.03795379 4.76064313 +Se 1.25483708 3.10954229 7.50399834 8 -Lattice="6.549393727 0.0020579785 -0.0003045487 0.0021960157 6.5754703152000005 -1.8410030092 -0.0003111848 -0.0492705223 6.8298289014" Properties=species:S:1:pos:R:3 material_id=wbm-3-31451 energy=-15.916 dataset=MatBench pbc="T T T" -Rb 1.63616402 1.97338529 6.09284477 -Rb 4.91054817 0.12695657 4.68254662 -Rb 1.63763178 6.32836251 0.40100848 -Rb 4.91159237 4.47900974 -1.01704899 -Cd 0.00334507 3.23380669 2.53697753 -Cd 3.27438419 3.22882822 2.53797662 -Ge 1.63998541 4.80167722 3.73474168 -Ge 4.91666355 1.66834154 1.34072788 +Lattice="4.2991146964 -0.0005799604 0.00030608750000000003 -2.1427532764 5.1854339591 -0.0004800388 0.000577513 -0.0005108678 8.0765760426" Properties=species:S:1:pos:R:3 material_id=wbm-4-5712 energy=-15.408 dataset=MatBench index=511 pbc="T T T" +Ca 2.15481597 4.47493439 2.02175956 +Ca 0.00000018 0.70749336 6.06133121 +Hg 0.00308017 3.79685092 4.44121521 +Hg 2.15307681 1.38811730 3.63331160 +Hg 0.00409877 3.79680270 7.67170506 +Hg 2.15397869 1.38876099 0.40403842 +Au 2.15306755 2.85989781 6.05521755 +Au 0.00563758 2.32451506 2.01702975 8 -Lattice="4.0935349357 0.0004660927 0.00028232100000000004 -2.0463638177 3.5446281729 -0.0001717109 0.0005728381 -0.0001146445 7.8816844291" Properties=species:S:1:pos:R:3 material_id=wbm-2-48420 energy=-33.899 dataset=MatBench pbc="T T T" -Zn 2.04763950 1.18240768 3.33441607 -Zn 0.00263457 2.36397882 7.27503361 -Zn 0.00137291 2.36327607 4.54617715 -Zn 2.04736638 1.18266786 0.60532789 -Si -0.00182548 0.00014609 1.97139594 -Si -0.00042646 -0.00065297 5.91100817 -Rh -0.00053966 2.36224010 1.97146471 -Rh 2.04758296 1.18076055 5.91224601 +Lattice="4.1450110731 0.0005936078000000001 0.0007837688000000001 0.0005934856 4.1423673968 -0.0001806707 0.0016389023000000001 -0.00038026 8.1485353955" Properties=species:S:1:pos:R:3 material_id=wbm-5-21701 energy=-47.865 dataset=MatBench index=512 pbc="T T T" +Ti 3.10784689 3.10842655 1.86557543 +Ti 1.03773627 1.03511032 6.29086729 +Co 1.03653428 3.10818272 -0.00318219 +Co 3.11082349 1.03755384 -0.00055391 +Sb 1.03714920 1.03637393 1.41259280 +Sb 3.11011270 3.10780168 6.73404728 +Sb 3.10962007 1.03338530 4.07561648 +Sb 1.03751204 3.10386888 4.07305537 8 -Lattice="4.720499521 0.0030174522 2.7260205886 1.5673027504 4.4522434616 2.7258689233 -0.0006276158 -0.0006301623000000001 5.4469812113" Properties=species:S:1:pos:R:3 material_id=wbm-4-11099 energy=-49.308 dataset=MatBench pbc="T T T" -Sc 3.14195748 2.22826131 5.44855980 -Mn -0.00032811 0.00036482 -0.00099182 -F 2.32187540 3.38769711 4.03000348 -F 3.96744867 1.06780832 4.03137116 -F 2.32182183 3.38521185 6.86908569 -F 3.96449371 1.06755435 6.86758347 -F 1.50561743 1.06561957 5.44728410 -F 4.78222488 3.38869028 5.45315167 -10 -Lattice="6.6657988514 -0.000719591 3.9118570659 2.1849825951 6.2987398045 3.9107042568 -0.0196954361 -0.01397201 7.6724080709999996" Properties=species:S:1:pos:R:3 material_id=wbm-2-10523 energy=-49.683 dataset=MatBench pbc="T T T" -K 1.87570630 1.33566363 4.43631259 -K 4.41912450 3.13844732 7.74592022 -K 6.95155763 4.94620122 11.05492522 -Gd -0.00462660 0.00006228 -0.00441222 -Cl 6.10841463 2.11728757 10.13859947 -Cl 2.53429352 5.07583406 9.27513968 -Cl 2.48424417 0.72964682 7.44489600 -Cl 6.33594050 5.55353760 8.06057027 -Cl 6.30345063 1.20741842 6.21541615 -Cl 2.73178177 4.17411801 5.35999490 +Lattice="2.4811346814 0.0003705078 -0.8492765826 0.0003700434 4.2042331817 -0.0006891179 0.4839057778 -0.0022777659 9.5130383006" Properties=species:S:1:pos:R:3 material_id=wbm-5-13430 energy=-61.203 dataset=MatBench index=513 pbc="T T T" +Mn 1.49490952 3.15172870 8.41562798 +Mn 0.47204523 1.04840063 5.42730406 +Mn 2.49352378 3.15305275 3.23446997 +Mn 1.47065943 1.04972474 0.24614597 +Pt 0.48154904 3.15291099 1.40621782 +Pt 2.48370116 1.05028751 7.25814431 +Pt 1.00118114 1.05124107 2.92626412 +Pt 1.96406926 3.15195732 5.73809803 4 -Lattice="3.1416721161 -0.36196940180000003 2.4665788287 0.9901157881 3.0034593982 2.4673441443 -0.5689943764000001 -0.3630186158 3.9515441496" Properties=species:S:1:pos:R:3 material_id=wbm-4-8729 energy=-24.816 dataset=MatBench pbc="T T T" -Cr 0.89109526 0.56988997 2.22138367 -Ga 2.67147607 1.70904709 6.66409159 -Ni 1.78179536 1.13975349 4.44136036 -Ni -0.00017640 -0.00098347 0.00136507 -12 -Lattice="6.3150617316 0.0026624687 3.0728162355 2.4120309227 5.8353625797 3.0726540135000002 0.0179470332 0.011785177 7.9848273972" Properties=species:S:1:pos:R:3 material_id=wbm-2-42780 energy=-54.69 dataset=MatBench pbc="T T T" -Cs 1.74853718 1.16607821 4.51360605 -Cs 7.00714038 4.68067021 9.60894128 -Pd 3.15910228 0.00053678 1.53313586 -Pd 4.36543450 2.92076215 3.07348332 -Pd -0.00274453 0.00054350 0.00303861 -Pd 1.20465557 2.91907059 1.53925425 -S 5.07966413 1.34060822 9.51584113 -S 3.66471591 4.50993426 4.61237873 -S 1.99998898 1.33980293 8.02412678 -S 3.17634379 4.18435512 9.51759648 -S 5.56624030 1.66547555 4.61573987 -S 6.73817289 4.50942846 6.10951851 +Lattice="4.3867756485000005 0.4243806131 2.4287653065 2.2004782188 3.8180162014 2.4275357068 -0.3342509675 -0.215750134 4.0145345575" Properties=species:S:1:pos:R:3 material_id=wbm-4-9342 energy=-21.1 dataset=MatBench index=514 pbc="T T T" +Zr 1.41173212 0.91066454 2.19814065 +Cu 3.10448418 2.00106209 4.43321982 +Cu -0.01906919 -0.01758527 -0.00390785 +Sb 4.88235285 3.14582823 6.67879830 +2 +Lattice="3.7893997457 -1.68015e-05 2.1890311057 1.2645334029 3.5720115721 2.1865782805 0.0022079810000000004 -0.0014428627 4.3742400391" Properties=species:S:1:pos:R:3 material_id=wbm-2-22620 energy=-6.468 dataset=MatBench index=515 pbc="T T T" +In 2.52866689 1.78546682 4.37491185 +Bi -0.00059633 -0.00019086 0.00001286 4 -Lattice="3.4715752368 -1.05136e-05 0.0003274385 -1.735724845 3.0061204436 0.0001582637 0.0008995401 0.0009400339 6.7503076672999995" Properties=species:S:1:pos:R:3 material_id=wbm-1-26380 energy=-24.17 dataset=MatBench pbc="T T T" -Li 0.00086963 -0.00051194 3.37468036 -Ta -0.00060680 0.00041080 0.00071441 -Se -0.00017051 2.00488634 1.67785104 -Se 1.73726245 1.00273479 5.07270142 -9 -Lattice="3.8472855205 -1.61752e-05 -0.00020146860000000002 0.00019227410000000002 5.4662451233 -3.1527649953 -0.0003685962 0.001059683 6.307365505" Properties=species:S:1:pos:R:3 material_id=wbm-2-31391 energy=-52.043 dataset=MatBench pbc="T T T" -Er -0.00024804 0.00063183 3.69081065 -Er -0.00026325 3.19837808 -1.84524544 -Er 0.00018893 2.26722008 1.30778169 -Ni -0.00059791 0.00005148 0.00155514 -Ni 1.92368208 1.82361419 3.15277855 -Ni 1.92300296 3.64676189 -0.00057558 -Ni 1.92382535 4.20671167 2.42861478 -Ni 1.92410799 1.25940895 -0.72661161 -Ni 1.92398674 -0.00090414 1.45418961 -9 -Lattice="4.4862786971 -0.0005503176 0.00046368360000000004 -0.0011547617 6.5612192452 -3.7862677818 0.0007495491 0.0011261894 7.574487495" Properties=species:S:1:pos:R:3 material_id=wbm-2-9778 energy=-43.598 dataset=MatBench pbc="T T T" -Eu -0.00349265 2.79862630 -1.61322738 -Eu -0.00000276 3.76370963 2.17436620 -Eu -0.00059819 0.00064696 3.23128985 -Tl 2.24125670 4.37543099 0.00238449 -Tl 0.00014946 -0.00180346 -0.00009969 -Tl 2.24159695 2.18793953 3.78716015 -Cd 2.24601880 0.00091131 5.70204569 -Cd 2.24254393 4.93829064 -2.85021358 -Cd 2.24700885 1.62190861 0.93211262 -6 -Lattice="3.3574906005000003 0.0012625649 0.0014687155 0.0027446353 5.6535630121 -0.0764218267 0.0030020748000000002 -0.1379539172 5.9868222072" Properties=species:S:1:pos:R:3 material_id=wbm-4-38292 energy=-32.757 dataset=MatBench pbc="T T T" -V 1.67688302 3.14929021 -0.07901963 -Co 0.00310858 -0.21876004 0.04013911 -Se -0.00054420 3.59336356 4.25379079 -Se 1.68241258 4.80684850 1.52893393 -Se 1.68685071 0.69688072 4.79988454 -Se 0.00039095 1.83227065 1.24106415 -7 -Lattice="4.5851133832 0.0005914571 0.0010526683 0.0005914571 4.5861894727 -0.0012315988 0.0017091237000000001 -0.001999373 7.4181493697" Properties=species:S:1:pos:R:3 material_id=wbm-1-48000 energy=-38.142 dataset=MatBench pbc="T T T" -Gd 0.00065400 -0.00152071 -0.00138584 -In 2.29411879 2.29446356 0.00531854 -In 2.29477739 -0.00050302 5.19217894 -In -0.00166653 2.29149991 2.22467963 -In 2.29351651 0.00037877 2.22601661 -In 0.00028588 2.29212370 5.19131059 -Rh 0.00114403 -0.00126924 3.70698655 +Lattice="3.9464414648 -0.0001253433 2.2783088277 1.3153378924 3.7205041262 2.2783511258 -0.0002088588 -9.58811e-05 4.5569794092" Properties=species:S:1:pos:R:3 material_id=wbm-1-47271 energy=-15.362 dataset=MatBench index=516 pbc="T T T" +Hg 3.94574506 2.79113044 6.83559434 +Pt 0.00007081 -0.00002804 -0.00007948 +Pt 2.63086700 1.85977718 4.55664564 +Au 1.31568340 0.92954105 2.27829855 8 -Lattice="5.1300804081 -6.0174900000000006e-05 -2.4482316821 -1.1691809 4.9948674306 -2.4483587975 -0.0008107012 -0.0011902481000000001 6.5940870202" Properties=species:S:1:pos:R:3 material_id=wbm-1-40774 energy=-46.736 dataset=MatBench pbc="T T T" -K 0.40533077 3.74513489 0.84844841 -K 3.55473418 1.24834913 0.84957831 -K 1.97980249 2.49720680 -2.44958653 -Ti -0.00077590 -0.00060084 0.00108480 -O 0.34502356 0.43522111 4.87151112 -O 4.35119374 1.41750866 -1.63264669 -O 0.38797605 4.55965654 -1.63341194 -O 2.83743128 3.57577830 1.78921684 -4 -Lattice="4.5758016584 -3.1813700000000003e-05 2.6403099339000002 1.5249830367000001 4.3142038594 2.6408165398 -0.0015617051 -0.0005193622000000001 5.283157465" Properties=species:S:1:pos:R:3 material_id=wbm-3-33767 energy=-17.434 dataset=MatBench pbc="T T T" -Ce 1.52604062 1.07623924 2.64128116 -Tm 4.57369062 3.23768599 7.92315770 -In -0.00099557 0.00053648 -0.00016135 -In 3.05010644 2.15601300 5.28214577 +Lattice="4.1243656173 0.00018184050000000002 -0.0002834868 0.0002534713 4.1472805044 -1.0122235511 -0.0006208347 0.014661986 9.064307682" Properties=species:S:1:pos:R:3 material_id=wbm-1-8675 energy=-42.353 dataset=MatBench index=517 pbc="T T T" +Ca 1.03170234 3.70222310 6.16836907 +Ca 3.09357730 0.46064030 1.88469923 +Ge 3.09345630 3.12519847 3.80365834 +Ge 1.03105139 1.03768024 4.24877469 +Ge 1.02984978 2.24595188 0.20116032 +Ge 3.09047383 1.91553808 7.84839962 +Rh 3.09446686 1.34510765 5.51517847 +Rh 1.03141521 2.81615762 2.53696286 8 -Lattice="4.1546859156 0.0031792995 -0.0002077667 -2.0864912451 4.8318657539 0.0015591178000000001 -0.000388673 0.0022597116 7.716591576" Properties=species:S:1:pos:R:3 material_id=wbm-3-48905 energy=-35.546 dataset=MatBench pbc="T T T" -Eu 2.06606135 4.15951580 1.92861885 -Eu -0.00372005 0.67922784 5.78938077 -Ni 2.07100882 2.69394444 5.78690523 -Ni -0.00243653 2.13618521 1.93028789 -Hg -0.00609217 3.45675749 4.26988149 -Hg 2.07545095 1.38338587 3.44943500 -Hg -0.00520712 3.45777955 7.30605142 -Hg 2.07615875 1.38242286 0.41121104 -6 -Lattice="3.8365152679000003 0.0003785352 -0.0001517044 0.000605353 5.0688094938 -2.9258025866 -0.00022754830000000002 0.0002634232 5.852061445" Properties=species:S:1:pos:R:3 material_id=wbm-3-1124 energy=-29.637 dataset=MatBench pbc="T T T" -Ba -0.00254032 0.00115909 -0.00070188 -Al 0.00044996 3.37976997 0.00013335 -Al -0.00011550 1.68952999 2.92614110 -Pd 1.91905008 2.53511397 1.46266952 -Pd 1.91967654 2.53243155 -1.46183981 -Pd 1.91900776 0.00070907 2.92588787 +Lattice="4.3554667267 -0.21453010600000003 -2.5803673695000002 -1.6011782576 4.0566472657 -2.5816463187 0.1998218265 0.2774173001 5.0588025461" Properties=species:S:1:pos:R:3 material_id=wbm-3-15686 energy=-48.489 dataset=MatBench index=518 pbc="T T T" +Co 2.26483288 3.15761122 1.19025796 +Co 2.96512809 0.99184266 -0.05052008 +Co 0.68849643 0.95986765 -1.29423509 +Co -0.01052000 3.12536693 -0.05103419 +Ge 2.16588670 3.02127160 -1.34445046 +Ge 0.79005210 1.10222408 1.23828730 +Pd -0.11554516 2.99094707 -2.58007014 +Pd 3.06810625 1.12899487 2.47893305 +8 +Lattice="4.527739586 0.0002943024 -0.00028911350000000003 0.0004798283 4.8487983051 -2.8000848077000002 -0.0003487311 0.0002297303 5.6005650366" Properties=species:S:1:pos:R:3 material_id=wbm-1-29459 energy=-38.402 dataset=MatBench index=519 pbc="T T T" +Mn 3.39607396 1.61540130 2.80017395 +Mn 1.13236111 3.23286370 -0.00059817 +Au 1.13174545 0.82758026 4.16645813 +Au 1.13208785 3.19489980 2.79965123 +Au 1.13149055 0.82758618 1.43398845 +Au 3.39545154 1.65547375 0.00064747 +Au 3.39596556 4.02181780 1.36763353 +Au 3.39632482 4.02167628 -1.36718454 +8 +Lattice="4.0738359732 -0.0001915742 0.0005763311000000001 -0.0002365141 5.5387092197 -0.0026940262 0.0010377051000000001 -0.0037309622 7.6322571803" Properties=species:S:1:pos:R:3 material_id=wbm-3-47995 energy=-36.982 dataset=MatBench index=520 pbc="T T T" +Ba -0.00001057 4.15154856 5.25711894 +Ba -0.00070696 1.38434644 2.37036839 +Ni 0.00198270 1.38161509 7.08828619 +Ni 0.00006940 4.15060562 0.54075697 +Ni 2.03675828 -0.00015445 -0.00069488 +Ni 2.03668923 2.76989490 0.00008779 +Sn 2.03878754 1.38241698 5.50481453 +Sn 2.03638764 4.15363313 2.12775718 12 -Lattice="4.0022978099 -0.00027665510000000003 0.001251198 -0.0004746586 6.680030575 0.0012299265 0.0025338680000000003 0.0014546738000000001 8.5320214832" Properties=species:S:1:pos:R:3 material_id=wbm-3-67227 energy=-57.021 dataset=MatBench pbc="T T T" -Sc 1.00252661 3.66695983 6.98181165 -Sc 3.00036314 6.35397922 2.72425361 -Sc 3.00007042 3.01392229 1.54675269 -Sc 1.00092799 0.32829332 5.81673811 -Cd 3.00289764 2.40647415 4.78230379 -Cd 1.00142631 4.27764106 3.74975431 -Cd 1.00166710 0.93541913 0.51715384 -Cd 3.00524262 5.74536319 8.01734417 -Pd 1.00092226 4.83690411 1.11056492 -Pd 1.00149857 1.49736671 3.15868810 -Pd 3.00576795 1.84294231 7.42440410 -Pd 3.00283152 5.18198623 5.37724637 -11 -Lattice="3.8972443723 0.0003487664 0.630536725 -0.1089072954 4.0280872387 0.6778835917 0.018134783800000002 0.016456537400000002 12.2485598722" Properties=species:S:1:pos:R:3 material_id=wbm-3-70198 energy=-71.454 dataset=MatBench pbc="T T T" -Yb 3.29255508 1.43768775 4.36050976 -Yb 0.51238032 2.61729718 9.19393751 -Yb 3.89669690 -0.00198422 0.62836143 -Si 1.10520687 3.24813683 5.52920293 -Si 1.70314536 1.81175598 1.80966296 -Si 2.09895696 2.22716912 11.74703224 -Si 2.69929671 0.79869685 8.02941615 -Ir 0.95759386 1.01840765 6.44010853 -Ir 2.33250390 0.40113975 10.32320344 -Ir 1.48232848 3.63774352 3.23593142 -Ir 2.84829241 3.02875700 7.11797818 +Lattice="4.5312689441 -0.00017558650000000002 -0.0004494398 -0.0002168635 6.9725461089 -0.0028495290000000004 -0.0012427302000000001 -0.0043446821 11.5921134773" Properties=species:S:1:pos:R:3 material_id=wbm-3-73893 energy=-47.714 dataset=MatBench index=521 pbc="T T T" +Sr 1.12966441 2.25774721 7.07497955 +Sr 3.39530661 4.71281116 4.51404901 +Sr 1.12897586 5.73776021 10.31483119 +Sr 3.39722309 1.22641740 1.27615354 +Sb 1.13121148 2.45001754 3.47970982 +Sb 3.39648052 4.52130312 8.10147225 +Sb 1.13315941 5.94062709 2.31071832 +Sb 3.39970773 1.02885847 9.28068965 +Sb 3.39771301 1.06184713 4.76203780 +Sb 1.13315157 5.90677541 6.82190397 +Sb 3.40062248 4.54888957 1.03393965 +Sb 1.13563992 2.41510066 10.56240228 +4 +Lattice="3.2107573137 -0.3039226924 1.56376671 0.808428023 3.4326170094 3.1279514862 -0.24934086130000002 0.3898417386 4.6881928952" Properties=species:S:1:pos:R:3 material_id=wbm-3-75410 energy=-27.607 dataset=MatBench index=522 pbc="T T T" +V 1.88500176 1.75925437 4.68965255 +V 3.21065144 -0.30389864 1.56395024 +Cu 0.94318490 0.87927668 2.34409019 +Pd 2.82669500 2.63924425 7.03593728 +4 +Lattice="3.5568104453 0.0002967636 1.7477523269000002 0.8614915517 3.4498436685 2.7402598062 0.002397988 -0.0032081834 4.4880775379" Properties=species:S:1:pos:R:3 material_id=wbm-4-37821 energy=-30.343 dataset=MatBench index=523 pbc="T T T" +Ti 3.31478180 2.58491225 6.73077482 +Ge 1.10401807 0.86258841 2.24471742 +Rh 3.55772654 0.00019321 1.74827577 +Rh 2.21130081 1.72303922 4.48811901 +12 +Lattice="4.558366629 -0.00028975050000000003 -1.8671873951 -0.7648081102000001 4.4931170728 -1.8668345097999999 -0.014444460400000001 -0.0165434019 6.4620706842" Properties=species:S:1:pos:R:3 material_id=wbm-1-41307 energy=-96.791 dataset=MatBench index=524 pbc="T T T" +Y 1.60252373 0.55031622 3.91302891 +Y 2.17755843 3.92787007 -1.18430807 +Si 3.50004325 2.79532612 2.04795317 +Si 0.27821614 1.68199719 0.68099666 +O 1.01871446 1.95007504 -0.76608700 +O 2.38468053 3.56911545 1.11458327 +O 4.02072314 1.31965052 1.53354750 +O 3.50743461 0.70815428 -1.18437173 +O 0.27365949 3.76469045 3.90979227 +O -0.24449014 3.15757124 1.19305489 +O 1.39285338 0.90754297 1.61425606 +O 2.76276727 2.52539395 3.49584671 4 -Lattice="4.0177586762 -0.00018332950000000001 2.3203490448 1.3392784713 3.7877643127000002 2.320005361 0.0006979012 7.25667e-05 4.6394892925" Properties=species:S:1:pos:R:3 material_id=wbm-1-13890 energy=-25.637 dataset=MatBench pbc="T T T" -Ho -0.00187111 0.00208502 0.00079209 -Ho 2.67722222 1.89555373 4.64072476 -Cu 1.34019930 0.94536485 2.31873802 -Os 4.02106288 2.83847294 6.95951067 +Lattice="4.0173640799 0.000137482 2.3200560816999998 1.3396853073 3.7865990955 2.3193037718 0.0009589458000000001 -0.0002432968 4.6384511938" Properties=species:S:1:pos:R:3 material_id=wbm-1-61662 energy=-25.502 dataset=MatBench index=525 pbc="T T T" +Zr 4.01859200 2.84038135 6.95762812 +Sb 1.33924582 0.94655160 2.31983074 +Pd 0.00008859 0.00003158 -0.00090582 +Pd 2.67910751 1.89276782 4.64016353 +5 +Lattice="4.0378912756 0.0024843684 -1.6115116206 -0.6444975940000001 3.9915215113 -1.616770914 -0.1500571801 -0.18413559540000002 5.475460419" Properties=species:S:1:pos:R:3 material_id=wbm-2-19720 energy=-30.807 dataset=MatBench index=526 pbc="T T T" +In 0.00622937 -0.00000430 0.00083909 +Ge 2.10297658 2.47506493 -0.59544651 +Ge 1.13771578 1.33555440 2.84300300 +Ru 0.44947722 2.90345524 1.12567559 +Ru 2.79027404 0.90567028 1.12028459 4 -Lattice="3.9480364246 0.0005665759 1.0277079399 1.8407436845 3.4933416406 1.028154092 -0.110432475 -0.06560559 8.5273916716" Properties=species:S:1:pos:R:3 material_id=wbm-2-2854 energy=-13.758 dataset=MatBench pbc="T T T" -K 2.83928652 1.71429230 5.29172182 -Al 0.00021623 0.00053492 0.00075493 -Te 1.55139088 0.93533304 2.13942966 -Te 4.12662782 2.49229369 8.44297415 +Lattice="3.7716273856 0.0007689876 2.1756955568 1.2575214263 3.5552176341 2.176411414 -0.0007858494000000001 0.0003201511 4.3527528924" Properties=species:S:1:pos:R:3 material_id=wbm-1-26312 energy=-27.188 dataset=MatBench index=527 pbc="T T T" +Li 1.25554860 0.88971333 2.17544207 +Sb 3.77085936 2.66750062 6.52965701 +Os 0.00053388 0.00012133 0.00052032 +Os 2.51562273 1.77711777 4.35167040 10 -Lattice="5.0704742184 -5.8675e-05 2.9271973005 1.6899662195 4.7807142813 2.9274337881 -0.0001989406 0.0001489595 5.8547391614" Properties=species:S:1:pos:R:3 material_id=wbm-2-35613 energy=-61.635 dataset=MatBench pbc="T T T" -Ba 5.07159637 3.58365198 8.78106448 -Ba 1.69220414 1.19298055 2.92645027 -In -0.00073778 -0.00089553 -0.00133327 -Sb 3.37942391 2.39013382 5.85432336 -O 2.56672812 3.54313265 7.26536928 -O 4.19307941 1.24087051 7.26601508 -O 2.56480536 3.54375901 4.44539980 -O 5.00805522 3.54182308 5.85581274 -O 4.19497376 1.23954489 4.44365525 -O 1.75095822 1.23861962 5.85540914 -12 -Lattice="4.325184932 -0.00046112540000000003 -0.0004638792 -0.0005878772000000001 9.0356041044 -3.4824249822 -0.0011023437 -0.0669168015 10.5774162909" Properties=species:S:1:pos:R:3 material_id=wbm-3-61003 energy=-47.319 dataset=MatBench pbc="T T T" -Rb 3.24897443 1.92716462 1.83104881 -Rb 1.08438121 7.03626589 5.24970934 -Ho 1.07794523 2.87034780 7.83237895 -Ho 3.24366969 6.09862737 -0.73330480 -Te 1.07699012 2.03645722 4.95215099 -Te 3.24274566 1.01080933 8.71563004 -Te 3.23882195 4.77317097 7.17543993 -Te 3.24291768 6.93166191 2.14428172 -Te 1.08099452 4.19784615 -0.08097779 -Te 1.08220826 7.96022839 -1.61969386 -Au 1.08192007 8.29365134 1.07324173 -Au 3.23939951 0.67312607 6.02725945 +Lattice="5.685561398 0.0769985735 2.420094831 2.917251769 6.3232418505 1.2580471242 0.9977437036000001 0.033879772600000004 7.0075625434" Properties=species:S:1:pos:R:3 material_id=wbm-3-64208 energy=-39.318 dataset=MatBench index=528 pbc="T T T" +Rb 6.44446095 2.02693105 7.67787774 +Rb 3.16954032 4.41173680 2.99461870 +Cu 3.09475270 0.00732213 2.96111976 +Cu 6.50014817 6.42211049 7.72555235 +S 5.32274898 5.32669736 6.14516213 +S 1.88019740 1.06637335 1.38592349 +S 4.27717824 1.09870140 4.53910237 +S 7.71626230 5.37296529 9.30181690 +S 3.68595777 4.06686328 6.50644346 +S 5.91156977 2.37089472 4.19118920 5 -Lattice="2.6965492396 0.0004527428 -0.780547618 -0.225402128 2.6881729972 -0.7808406750000001 0.1087023974 0.11765861550000001 5.4273763384" Properties=species:S:1:pos:R:3 material_id=wbm-1-20313 energy=-17.672 dataset=MatBench pbc="T T T" -Li 0.94406404 1.02357848 3.25898467 -Li 1.63897811 1.78012122 0.60847865 -Ni -0.00168153 0.00014234 0.00017320 -H 0.41657373 0.45405489 1.44126049 -H 2.16176467 2.35467176 2.42307909 +Lattice="3.3945850107 0.0029384797 -1.1032441642 -0.35270010960000003 3.3699739066 -1.0992472484 0.2788962609 0.3167172303 6.6585840331" Properties=species:S:1:pos:R:3 material_id=wbm-1-4159 energy=-33.875 dataset=MatBench index=529 pbc="T T T" +Ba -0.00049482 -0.00077460 -0.00012772 +Cr 0.72295441 2.68598304 2.22676369 +Cr 2.59790206 1.00432510 2.22796438 +B 2.11876050 2.35332908 0.74730862 +B 1.20244015 1.33639664 3.71027631 12 -Lattice="4.6020019368 0.0010234127 -0.0014487504 0.0012679507000000001 4.6538696307 -0.9475006284 -0.0035412710000000003 -0.0433979716 11.7076867584" Properties=species:S:1:pos:R:3 material_id=wbm-3-43317 energy=-51.395 dataset=MatBench pbc="T T T" -Yb -0.00285563 1.81024726 8.91820903 -Yb -0.00644727 3.66528671 6.12300369 -Yb -0.00033588 -0.00534902 -0.00064182 -Yb 0.00019141 2.79516597 1.84802946 -Yb 2.29911919 0.45365788 2.23756416 -Yb 2.29580468 4.15561037 8.51551290 -Yb 0.00189412 0.93835284 4.63534348 -Ge 2.30408404 2.33683962 -0.47179756 -Ge 2.30236349 3.22590566 3.88775635 -Ge 2.29903697 1.40780246 6.87139932 -N -0.00121005 4.12742824 8.41021551 -N 0.00262717 0.47090370 2.34896396 -3 -Lattice="3.8315566741 0.0001502548 0.0008138299 0.0005745132 3.4103433877000002 1.9639565797 0.0008648989 -0.00808295 3.9419153647" Properties=species:S:1:pos:R:3 material_id=wbm-4-20014 energy=-17.427 dataset=MatBench pbc="T T T" -Mg 0.00063012 0.00032001 -0.00074644 -P 1.91618089 2.26879516 3.93975516 -Ir 1.91618507 1.13329553 1.96767704 -6 -Lattice="4.5012408811 -0.11948759390000001 2.3447809189 1.379269968 4.2851062537 2.3439163135 -0.1566483498 -0.1120873486 5.0729332324" Properties=species:S:1:pos:R:3 material_id=wbm-1-28356 energy=-23.671 dataset=MatBench pbc="T T T" -Mg 3.24430633 3.39995896 8.19833070 -Mg 1.09091323 1.87527347 4.52458508 -Mg 4.17282139 0.75160493 4.44896664 -Pd 2.55941202 1.25629840 7.02652936 -Pd 3.31753351 3.45902734 5.66257044 -Pd 1.14731141 3.56468833 1.95993493 +Lattice="4.9980795163 0.1662220012 -1.8394414727 -1.9859822789 4.5911971049 -1.8385723024 0.0916478751 0.14571547640000002 6.4095447604" Properties=species:S:1:pos:R:3 material_id=wbm-1-4821 energy=-63.069 dataset=MatBench index=530 pbc="T T T" +Al -0.79718764 3.07815295 0.16014974 +Al 1.41927514 1.77418444 3.36427321 +Al 1.72851053 3.19754811 -0.68701262 +Al 0.45236201 4.11056917 2.51770589 +B -1.64310204 4.44767377 1.74911117 +B 2.92761386 1.44977326 -1.45782780 +B 1.04603186 2.34663415 1.23328311 +B -0.02914269 3.13082877 4.43723437 +Pd 4.63954890 0.93838536 -0.09487319 +Pd 1.93830898 0.53222676 0.24358115 +Pd 4.15440326 1.35157118 3.11180801 +Pd 2.95211943 3.32387379 1.60872278 +12 +Lattice="5.4895947186 0.0004420214 3.7030800000000005e-05 0.0005176541 6.6692303167 -2.0307413954 4.70109e-05 0.0549289487 6.9708655693" Properties=species:S:1:pos:R:3 material_id=wbm-2-31519 energy=-46.429 dataset=MatBench index=531 pbc="T T T" +Ba 1.37333300 2.33746476 1.71459681 +Ba 4.11878842 4.38681254 3.21914574 +In 4.11745974 3.19868038 -0.36539887 +In 4.11729084 0.61051955 3.15945093 +In 1.37270494 3.52621755 5.30538014 +In 4.11711350 0.43539900 0.32185631 +In 1.37305566 6.28523936 4.61958270 +In 1.37333338 6.12137740 1.77931371 +Ni 2.74351733 5.37098707 -0.26292425 +Ni -0.00064595 5.37125482 -0.26273199 +Ni 0.00048574 1.35101542 5.20678959 +Ni 2.74492494 1.35219788 5.20586936 +4 +Lattice="3.8830680596000002 -0.00040946200000000003 2.2410616331 1.2940016222000001 3.6598443222 2.2410068313 -2.4472100000000002e-05 -8.443280000000001e-05 4.4821656618" Properties=species:S:1:pos:R:3 material_id=wbm-4-18291 energy=-12.941 dataset=MatBench index=532 pbc="T T T" +Li 3.88274866 2.74422166 6.72321176 +Tl -0.00068092 0.00058015 -0.00039413 +Cd 2.58797674 1.83020316 4.48066511 +Fe 1.29552333 0.91402066 2.24286844 +10 +Lattice="5.3674205652 -0.0008883960000000001 3.0992931244 1.7885696143 5.0599870473 3.0988306462 0.0004144759 -0.0002733367 6.1978683545" Properties=species:S:1:pos:R:3 material_id=wbm-4-16058 energy=-26.483 dataset=MatBench index=533 pbc="T T T" +Cs 1.78746345 1.26529328 3.10084320 +Cs 5.36688285 3.79363120 9.29851315 +Rb -0.00058341 -0.00591218 0.00041965 +Cu 3.57819727 2.53218115 6.19666299 +H 2.92563572 3.45679427 7.33154859 +H 4.23437465 1.60502132 7.33170522 +H 2.92458149 3.45826762 5.06260257 +H 2.26794287 1.60269004 6.19848315 +H 4.88450440 3.45261588 6.19766354 +H 4.23482168 1.60413134 5.06352250 8 -Lattice="5.8062467394 -0.0669818518 -2.2814233947 -3.3393369009000002 5.1815645702 -0.9546589228000001 -0.6604998776000001 0.0710218065 6.2111329444" Properties=species:S:1:pos:R:3 material_id=wbm-2-43059 energy=-38.876 dataset=MatBench pbc="T T T" -Ba -0.00186794 -0.00345653 0.00006249 -Sn 3.80932924 2.56333818 0.34643190 -Pd 1.56818971 1.32311061 3.28264761 -Pd 0.23690379 3.86286324 -0.30984511 -S 5.18255496 0.41079936 0.76618063 -S -1.73405392 2.61985039 0.05241198 -S 1.39828561 2.55942756 1.28113921 -S -1.23378385 4.78019220 3.85294303 -6 -Lattice="5.163727754 -0.0056405443000000005 0.0018824951000000001 -0.00699328 4.7706112127 -2.7347368642000003 0.0023166040000000003 0.0032996019 5.4713540313" Properties=species:S:1:pos:R:3 material_id=wbm-4-37388 energy=-7.365 dataset=MatBench pbc="T T T" -Tb 2.58101409 1.58790641 0.89969203 -Hg -0.00566491 4.76548136 2.73970046 -Hg 2.57802738 3.18204074 -1.83196925 -Hg 0.00034725 3.19090999 0.00252859 -Hg 2.58287884 -0.00549589 3.63956537 -Hg -0.00504050 1.59187527 2.76285151 -7 -Lattice="3.9149660629 0.0013465779000000002 0.0006885866 -1.9568597728000001 5.0666690608 -3.6398424471 0.0015480712 -0.8731834017000001 5.6187595033" Properties=species:S:1:pos:R:3 material_id=wbm-3-68621 energy=-40.894 dataset=MatBench pbc="T T T" -In 0.00148321 3.15739695 0.41204720 -In 1.95848954 1.03950991 1.56127294 -Fe 1.95712019 1.79252873 -1.02492861 -Fe 0.00061935 -0.01930494 -0.01136301 -Fe 0.00275989 2.40863210 3.01446992 -Si 1.95749553 3.89879368 -1.74529922 -Si 0.00099539 0.30694023 3.73261765 -6 -Lattice="3.846391069 -0.0004014448 -0.0003184087 1.9228478344000002 3.3304798849 -0.0007066839 -0.0005423951 -0.0010814212 6.7681206646" Properties=species:S:1:pos:R:3 material_id=wbm-4-18517 energy=-33.068 dataset=MatBench pbc="T T T" -Sr -0.00091814 0.00012427 -0.00099531 -Li -0.00008673 -0.00047590 3.38677085 -Co 3.84539095 2.21839408 4.22862892 -Co 1.92358875 1.11039763 2.53802009 -P 3.84640820 2.22029771 2.03617189 -P 1.92273880 1.10871555 4.72965504 -9 -Lattice="3.8689859286 0.00042539110000000004 0.0004688987 0.0002161334 6.1854582204 -3.562456874 0.0009713279 0.0052412119 7.1339967259" Properties=species:S:1:pos:R:3 material_id=wbm-2-12184 energy=-51.456 dataset=MatBench pbc="T T T" -Nd 1.93169618 3.67628242 -2.11197288 -Nd 1.93428491 0.00909520 4.23982188 -Nd 1.93184001 2.51591891 1.45311887 -Co 1.93463372 -0.00196924 -0.00188678 -Co 0.00730078 4.11997286 -0.00096099 -Co 0.00145762 2.06079873 3.56611196 -Sn -0.00014038 0.00080259 1.84489458 -Sn 0.00015066 4.59037798 2.64725933 -Sn 0.00031077 1.60166969 -0.92082854 -6 -Lattice="3.7206259147000003 -9.227520000000001e-05 -0.0003561362 -9.22866e-05 3.7214284045 0.0001369818 -0.0006279354000000001 0.0002291672 6.1703397519" Properties=species:S:1:pos:R:3 material_id=wbm-2-20722 energy=-40.512 dataset=MatBench pbc="T T T" -Ge 0.93052735 0.93188758 1.63607595 -Ge 2.78937300 2.79240123 4.53467024 -Rh 0.93028472 2.79031240 0.00035317 -Rh 2.79088733 0.92990366 -0.00176158 -Rh 0.92972001 0.92850361 3.99160409 -Rh 2.78955263 2.79145823 2.17908018 +Lattice="4.089189527 0.0089534766 -0.0001102615 -2.050612147 5.6448255729 -0.000964608 -0.0002420772 -0.001340145 7.0510836415" Properties=species:S:1:pos:R:3 material_id=wbm-2-13947 energy=-26.599 dataset=MatBench index=534 pbc="T T T" +Sr 0.00053211 0.58727403 5.28785124 +Sr 2.03653051 5.06470083 1.76094927 +Ga -0.00382296 3.74802892 6.63704857 +Ga 2.04329946 1.90282101 0.41325879 +Ga 2.04271025 1.90157123 3.11213763 +Ga -0.00484841 3.75205338 3.93789626 +Cu 2.04200001 3.13541122 5.28779612 +Cu -0.00305974 2.51789496 1.76309720 +10 +Lattice="6.6700140131 2.37174e-05 2.5481468124999997 3.3351077242000002 6.2180544514000005 1.2746003729 0.1161028587 -0.0005834402 8.0128814555" Properties=species:S:1:pos:R:3 material_id=wbm-3-63650 energy=-51.839 dataset=MatBench index=535 pbc="T T T" +Hf 6.78517583 1.64944362 10.55885321 +Hf 3.33391224 4.56709528 1.27611286 +S 0.90638593 -0.00604480 6.22345695 +S 9.21801887 6.22270776 5.61127925 +S 8.06324727 6.21455967 3.84539660 +S 2.05808245 0.00132929 7.99117600 +I 5.22071849 2.54096144 8.13712086 +I 1.56732940 2.53615154 2.42316685 +I 4.90190708 3.67847646 3.69963789 +I 8.55135192 3.68279344 9.41194535 12 -Lattice="3.7033521279 0.000601859 -0.9928577519 0.0005878120000000001 5.8939925335000005 -0.0015269628 0.037492095 -0.0018444226 7.532638939" Properties=species:S:1:pos:R:3 material_id=wbm-3-13090 energy=-78.265 dataset=MatBench pbc="T T T" -Ca 1.46954736 4.41963017 5.47192307 -Ca 2.27061980 1.47217650 1.06040680 -Fe 3.17992917 0.42230428 4.45771683 -Fe 0.56019116 5.47228979 2.08093462 -Fe 0.55994739 3.36692251 2.08657820 -Fe 3.18230293 2.52645130 4.45970730 -Fe 0.00318709 2.95525681 0.00133534 -Fe 0.00153792 -0.00662430 -0.00170953 -Fe 1.60472303 1.47200801 5.98392391 -Fe 2.13535917 4.41624493 0.55278822 -Pt 0.97892854 1.47225343 3.64777119 -Pt 2.76118052 4.42183264 2.88913180 +Lattice="4.5629711394 -0.0006595291 -1.9721738688000001 -0.8407205276 4.482229682 -1.9674791328999999 -0.0374564088 -0.0451651131 6.1893251512" Properties=species:S:1:pos:R:3 material_id=wbm-4-17916 energy=-62.419 dataset=MatBench index=536 pbc="T T T" +Li 0.49418243 3.34160401 1.13162630 +Li 1.82308612 2.19512668 4.21489972 +Ca 0.00001276 0.00107401 0.00014774 +Cr 3.19235949 1.09690678 1.12142454 +F 1.90564946 4.55958018 0.73191444 +F 0.28167095 1.11666052 4.28497241 +F -0.93793424 4.34352187 0.36932250 +F 1.41494213 1.72563476 0.71629193 +F -0.41781206 2.72665417 2.68843383 +F 3.11974904 1.35558705 -0.89330871 +F 2.67962716 2.44427972 2.55913308 +F 1.28867183 3.95413705 -1.45244361 10 -Lattice="4.553720294 0.0717082445 -2.5036603806 -2.9775597741 4.2526637973 -0.1882359557 0.0492346322 -0.0703850319 5.1955058605" Properties=species:S:1:pos:R:3 material_id=wbm-1-3992 energy=-70.932 dataset=MatBench pbc="T T T" -Yb -2.19365284 3.12919470 3.74990716 -Yb -0.72135263 1.03609630 1.25074588 -B 1.63663248 2.75911647 -1.34348332 -B 1.88337353 0.59541210 0.60552842 -B -0.25992664 3.66065070 1.89688549 -B -0.01276458 1.49780524 3.84838969 -C 1.26805418 1.47518580 -0.47617520 -C -1.67148178 3.56462026 1.16284481 -C 0.35247183 2.78601340 2.98581413 -C 3.29190192 0.69413179 1.34125090 -9 -Lattice="4.0999373106 -0.0005714756 -0.00039104820000000003 -0.0004746547 5.5673661263 -3.2131139416 -0.0006204120000000001 0.0003974014 6.426916182" Properties=species:S:1:pos:R:3 material_id=wbm-1-53341 energy=-45.367 dataset=MatBench pbc="T T T" -Ho 2.04907991 0.00041026 3.72856476 -Ho 2.04838836 3.23065390 -1.86352229 -Ho 2.04776550 2.33913159 1.35110066 -Cu -0.00041957 4.25286471 2.45553701 -Cu 0.00125593 -0.00122223 1.51566656 -Cu 2.05068761 0.00037241 -0.00046759 -Cu 0.00145502 1.31225363 -0.75939641 -Si -0.00104574 1.85593375 3.21341371 -Si -0.00057756 3.71174959 -0.00027178 -6 -Lattice="4.2380107915 0.0012364785 0.0012441045 -2.1179336226 3.6679290675000003 -0.0003541277 0.001869664 0.0006255777 6.9605546837" Properties=species:S:1:pos:R:3 material_id=wbm-5-9689 energy=-31.579 dataset=MatBench pbc="T T T" -Yb 0.00177935 0.00268603 3.22707849 -Yb 0.00144960 0.00250975 6.70815805 -Ge 0.00132723 2.44625297 4.94884422 -Ge 2.11942526 1.22237731 1.47203385 -Rh 2.12153960 1.22397883 4.98272361 -Rh 0.00076917 2.44257924 1.50610399 +Lattice="5.9111566233 -0.001663961 0.0010707641000000001 -0.0018234658 5.3419361674 -2.3481635847 0.0012432461 0.0389130514 7.3405701315" Properties=species:S:1:pos:R:3 material_id=wbm-3-63587 energy=-36.813 dataset=MatBench index=537 pbc="T T T" +Cs 1.44455609 4.02386406 1.90873546 +Cs 4.46583933 1.35356191 3.08414990 +Zn 2.95365067 4.00697018 -1.75984002 +Zn 2.95734623 1.33634707 -0.58597465 +Cu -0.00059038 0.00189992 -0.00284190 +Cu -0.00036071 2.66654014 -1.17211434 +S 4.23807862 4.84211249 3.76967544 +S 4.23983287 3.20939555 0.04996177 +S 1.67278330 2.17102177 4.94462661 +S 1.66901457 0.53708299 1.22287903 +10 +Lattice="4.4058662403 0.000209249 -0.0003123792 0.00035617550000000003 7.4157970355 0.0020331066 -0.0005300802 0.0020316926 7.4159009099" Properties=species:S:1:pos:R:3 material_id=wbm-4-40059 energy=-49.982 dataset=MatBench index=538 pbc="T T T" +Y 2.20136401 2.45665673 1.24831604 +Y 2.20100208 6.16626278 2.45943570 +Y 2.20030135 1.25300693 4.95691090 +Y 2.20093225 4.95795923 6.16595688 +Zn 0.00902260 -0.00071218 0.00394605 +Zn 0.00821013 3.70873978 3.70989831 +Sn -0.00207462 4.73477179 1.02767754 +Sn -0.00275568 1.02885729 2.68120545 +Sn -0.00210138 6.39194040 4.73733996 +Sn -0.00295085 2.68315759 6.38938405 12 -Lattice="3.5836500129 -0.0002021998 -0.0004847128 -0.0002779298 4.9628100467 -3.53332e-05 -0.0010112057 -2.676e-05 7.4434365376" Properties=species:S:1:pos:R:3 material_id=wbm-2-31884 energy=-53.218 dataset=MatBench pbc="T T T" -Zn 2.68653609 3.15743342 6.77957010 -Zn 0.89601086 1.80644296 0.66253665 -Zn 2.68683263 0.67507862 4.38397989 -Zn 0.89545150 4.28749980 3.05817983 -Ni 2.68708871 3.12178813 4.32417595 -Ni 0.89522670 1.83963491 3.11913856 -Ni 2.68658801 0.64097317 6.84086534 -Ni 0.89573698 4.32136738 0.60264433 -Ni 2.68746292 3.04810349 1.84798434 -Ni 0.89480525 1.91429755 5.59480323 -Ni 2.68770419 0.56705779 1.87344966 -Ni 0.89472143 4.39580929 5.57017104 +Lattice="3.3629285082 0.00041680600000000003 0.0003093309 -1.6798497433000001 7.7152149941 -0.0029059924 0.0008086896 -0.0040033079 9.5987780702" Properties=species:S:1:pos:R:3 material_id=wbm-3-42756 energy=-74.292 dataset=MatBench index=539 pbc="T T T" +Ta -0.00089528 0.06128738 4.71275076 +Ta -0.00274212 -0.06646251 -0.09230843 +Mn -0.00030799 7.12213238 7.28072125 +Mn 1.68814524 0.58427362 2.48676377 +Tl 0.00413484 3.80804438 2.38949996 +Tl 1.68098428 3.92091115 7.18909829 +Se 1.68009791 1.83674476 0.50420979 +Se 0.00027037 5.70322820 9.15096143 +Se 0.00175733 5.87149799 5.29359072 +Se 1.68141497 2.00315260 4.35171039 +Se -0.00220286 0.99434580 7.15770799 +Se 1.68918494 6.71698506 2.35559029 +10 +Lattice="2.7867241409 0.0009417793 0.0002363935 0.0023883190000000003 6.9173504851 0.0017471851 0.0007324483 0.0017471756 6.9205000788" Properties=species:S:1:pos:R:3 material_id=wbm-1-59019 energy=-67.672 dataset=MatBench index=540 pbc="T T T" +V 1.39486548 1.13674855 4.59583099 +V 1.39571258 5.78584639 2.32841883 +V 1.39838467 4.59253126 5.78699565 +V 1.39520697 2.32365369 1.13498419 +Ni 0.00019677 6.04684314 4.33297468 +Ni 0.00015098 4.32855331 0.87292052 +Ni 0.00140112 2.58842030 6.05050056 +Ni 0.00023300 0.87143490 2.58885861 +Sn 0.00119277 3.46279149 3.45981980 +Sn 0.00014742 0.00100003 -0.00071846 12 -Lattice="6.3137356172 0.0062845704 -0.0112666753 0.0119353384 5.5002474749 -1.9261586263 -0.013044411300000001 0.38501994840000003 5.8020320374" Properties=species:S:1:pos:R:3 material_id=wbm-3-51087 energy=-53.218 dataset=MatBench pbc="T T T" -K 1.29704483 2.84525035 3.67668731 -K 1.28843551 4.51613616 1.18287050 -K 4.44932253 3.01761674 0.19091599 -K 4.45111268 1.38013578 2.70446186 -Mg 4.84770009 5.13588232 3.37497216 -Mg 1.69171868 0.75513532 0.49252615 -O 5.54979242 3.68685374 2.42431439 -O 2.39318010 2.20240801 1.44364444 -O 2.97120686 0.39381919 4.87809047 -O -0.17513583 5.52508053 -1.01257051 -O -0.18458353 1.22882168 5.42459135 -O 2.98222928 4.65588751 -1.58159717 -8 -Lattice="3.5469721202 0.000173649 0.0003550758 -5.74121e-05 6.4715465184 -3.7371141718 0.000758319 -0.0009514237 7.472580526" Properties=species:S:1:pos:R:3 material_id=wbm-5-7652 energy=-43.391 dataset=MatBench pbc="T T T" -Y 1.77390765 3.75406897 2.16777680 -Y 1.77335177 2.71591670 -1.56726914 -Y 1.77370998 0.00066982 3.13690422 -Tl -0.00084236 1.56365648 0.90152096 -Tl -0.00180483 4.90710940 -2.83521976 -Tl 0.00083897 -0.00052997 5.66790749 -Fe 0.00151937 4.31699811 -0.00089669 -Fe 0.00188036 2.15415625 3.73620779 -8 -Lattice="3.1960348557 0.0005575280000000001 -0.00011110320000000001 -1.5975345902 2.7700681762 3.33888e-05 -0.00044552860000000004 -0.00010750850000000001 12.0268056699" Properties=species:S:1:pos:R:3 material_id=wbm-2-24812 energy=-44.431 dataset=MatBench pbc="T T T" -Li 0.00071027 -0.00249768 0.00176849 -Li 0.00127004 -0.00299717 6.01518839 -Mn -0.00037454 0.00064402 9.01938363 -Mn -0.00051977 0.00131021 3.00490399 -S 1.59793203 0.92469398 10.36101155 -S 1.59636705 0.92460379 7.67910474 -S 0.00021493 1.84764518 4.34756534 -S -0.00015883 1.84747283 1.66473824 -6 -Lattice="3.2942156408 0.0002046475 0.000515444 0.00020464580000000002 3.2953062482 -0.0001048636 0.0015814089000000002 -0.0003217375 10.1048195602" Properties=species:S:1:pos:R:3 material_id=wbm-4-9754 energy=-36.624 dataset=MatBench pbc="T T T" -Tm -0.00078272 0.00093240 -0.00181201 -Tm -0.00118691 0.00120426 6.78309789 -Tm -0.00015185 0.00280229 3.31914197 -Cu 1.64747753 1.64674366 5.05570354 -Rh 1.65059384 1.64541427 8.43422495 -Rh 1.64963407 1.64536512 1.67230842 +Lattice="3.5842507168 -0.0013927883000000002 -0.00019439999999999998 -0.0022968728 7.2821679629 0.00036533510000000003 -0.00034655490000000004 0.00036305900000000005 7.2178187234" Properties=species:S:1:pos:R:3 material_id=wbm-2-17222 energy=-82.305 dataset=MatBench index=541 pbc="T T T" +Sr 0.00178436 2.87918376 1.81038900 +Sr -0.00703159 4.40438274 5.42098333 +Fe 0.00226098 0.04766743 0.02154685 +Fe 1.79366278 1.47837313 3.77813058 +Fe 1.79072980 0.28825223 1.80693458 +Fe 0.00260722 -0.04913927 3.63327509 +Fe 1.78805411 6.99047945 5.41501774 +Fe 1.79375903 1.50328209 7.03568827 +Fe 1.78880527 5.80428129 0.16999152 +Fe 1.78976172 5.77900048 3.42594853 +Ir -0.00527161 5.79603342 1.78602089 +Ir 0.00023966 1.48686153 5.39532021 +10 +Lattice="4.9281849090000005 -0.0003778853 2.8449956882 1.6425975955 4.6461602116 2.8446050027 0.0001081931 -0.0004019924 5.6898039789" Properties=species:S:1:pos:R:3 material_id=wbm-4-26478 energy=-63.363 dataset=MatBench index=542 pbc="T T T" +Ba 1.64360138 1.16080554 2.84529607 +Ba 4.92912154 3.48430961 8.53458063 +Cr 0.00101355 -0.00006803 0.00174813 +In 3.28658925 2.32285630 5.69141017 +O 2.40735116 3.56345391 7.20750445 +O 4.16162492 1.08222350 7.20857623 +O 2.40746937 3.56360246 4.16994435 +O 5.03946616 3.56237321 5.68845180 +O 4.16176649 1.08238777 4.17095906 +O 1.53100434 1.08226722 5.68885011 +9 +Lattice="4.001358529 0.0003827087 -0.0004388439 0.000990828 5.7117140133 -3.2905112871 -0.0007862845 0.0031659892 6.5865100675" Properties=species:S:1:pos:R:3 material_id=wbm-2-44110 energy=-60.855 dataset=MatBench index=543 pbc="T T T" +Sc 2.00332840 3.37504817 -1.94407189 +Sc 2.00258556 2.33913242 1.34813957 +Sc 2.00351928 0.00355326 3.88730284 +As 1.99515231 -0.00243673 -0.00903810 +As 0.00932077 1.90036876 3.29938261 +As 0.01138061 3.81622864 0.00329921 +Pt -0.00499980 0.00320943 1.68671407 +Pt -0.00893084 4.23426347 2.45234072 +Pt -0.00802559 1.47603796 -0.83695035 +5 +Lattice="3.626004619 0.0013476499000000001 1.5691546445 1.2007003361 4.2168676537 2.1946752784 0.0296716572 -0.0095206874 4.9028531419" Properties=species:S:1:pos:R:3 material_id=wbm-3-16146 energy=-37.273 dataset=MatBench index=544 pbc="T T T" +Hf 3.74628832 2.97459937 6.26043518 +Hf 1.11016663 1.23384284 2.40484644 +Zn -0.00066352 -0.00005518 -0.00001627 +Co 2.17177974 1.18099803 4.92605639 +Co 2.68518207 3.02800418 3.74204440 +5 +Lattice="4.8760535616 6.452420000000001e-05 -1.7235430272 -2.4381029234 4.2216176212 -1.7239165564999999 0.00020983310000000002 -9.40987e-05 5.1712225508" Properties=species:S:1:pos:R:3 material_id=wbm-1-11731 energy=-7.548 dataset=MatBench index=545 pbc="T T T" +Co -0.00025507 -0.00172168 -0.00029926 +Hg 2.43819337 0.00002866 -0.86136121 +Hg 1.21897679 2.11108864 0.86185653 +Hg 0.00017385 0.00068550 2.58539824 +Hg -1.21892847 2.11150693 -0.86183132 6 -Lattice="3.7136912183 0.0007663775 -0.0003955749 0.0007664951 3.7138252899 0.0021078161000000002 -0.0007812813 0.0044955122 8.5774058599" Properties=species:S:1:pos:R:3 material_id=wbm-1-31600 energy=-36.693 dataset=MatBench pbc="T T T" -Dy 2.78214406 2.79591116 7.41180194 -Dy 0.92915423 0.93328048 1.16991308 -Br 0.92755884 0.92539283 5.80998310 -Br 2.78622632 2.78704336 2.76690919 -N 2.78768476 0.92797657 0.00029710 -N 0.92904241 2.78316163 0.00104405 +Lattice="4.0782813038 9.04969e-05 2.3553358846 1.3596993986 3.8452970045 2.3551604929 0.000412466 7.68204e-05 4.7095120545" Properties=species:S:1:pos:R:3 material_id=wbm-3-75017 energy=-33.395 dataset=MatBench index=546 pbc="T T T" +Ti 1.35772932 0.96152353 2.35426170 +Cd -0.00080392 0.00246981 -0.00075162 +Ni 3.39853428 2.40217708 5.88583415 +Ni 1.36242830 2.40223895 4.71042387 +Ni 2.71969924 0.48167514 4.71053224 +Ni 3.39878651 2.40220252 3.53469978 8 -Lattice="3.6538397794 -0.0008534321 0.00018775090000000002 -1.8278353657 6.1480825425 -0.0004873327 0.0005358015 -0.0005805053 9.2526151729" Properties=species:S:1:pos:R:3 material_id=wbm-4-38588 energy=-63.455 dataset=MatBench pbc="T T T" -Y 0.00169200 5.16114959 6.93674362 -Y 1.82424796 0.99265978 2.31469251 -Y -0.00263107 1.73774895 8.65728290 -Y 1.82729356 4.39319777 0.58338762 -Y 1.82691498 4.40200535 4.02914083 -Y 0.00033876 1.75317428 5.21879278 -Re 1.82849589 3.09972554 6.95137044 -Re -0.00019121 3.04693320 2.31785165 +Lattice="5.027181198 0.000520795 0.0005590016 0.0005208835 5.0264921446 -0.0010662164 0.0005590788 -0.0010661547 5.0258544078" Properties=species:S:1:pos:R:3 material_id=wbm-2-42991 energy=-45.772 dataset=MatBench index=547 pbc="T T T" +Fe 0.00172210 0.00139475 -0.00129560 +Ni 0.00008896 2.51264737 -0.00072009 +Ni 0.00052666 -0.00107981 2.51437975 +Ni 2.51189284 -0.00006214 -0.00017065 +S 3.78122321 1.24350936 3.78195386 +S 1.24584240 3.77900731 3.78018968 +S 3.78391366 3.78378707 1.24223340 +S 1.24544307 1.24566303 1.24679763 +4 +Lattice="4.3048563113 -0.0017696682000000001 1.3026074833 1.9546561591 3.8367226081 1.3027244032 0.1134207046 0.06965953030000001 7.4217214724" Properties=species:S:1:pos:R:3 material_id=wbm-3-67709 energy=-17.647 dataset=MatBench index=548 pbc="T T T" +Ba 0.00212732 -0.00240037 0.00744278 +Sn 3.18024637 1.95281173 5.00528424 +Se 4.84058066 2.96648604 7.32800131 +Se 1.53644542 0.94002132 2.69985170 +4 +Lattice="3.7819604502 -0.0001274907 -1.5612858264 -0.6436219097 3.7224095327 -1.559159503 0.0309356956 0.0398028983 5.4373270622" Properties=species:S:1:pos:R:3 material_id=wbm-1-59383 energy=-16.25 dataset=MatBench index=549 pbc="T T T" +V 0.00025121 -0.00054184 0.00035606 +In 1.56851119 1.86183843 -1.56101334 +In 0.47815374 2.81136309 1.15864327 +In 2.69152737 0.95056626 1.15867307 8 -Lattice="3.9314331586 -0.0002902301 -0.0004168822 -1.9659680719 3.4037034928 0.0004716179 -0.001435649 0.0010396709 13.1620302974" Properties=species:S:1:pos:R:3 material_id=wbm-2-4082 energy=-61.759 dataset=MatBench pbc="T T T" -Hf -0.00269802 2.26762984 1.30461401 -Hf 1.96682653 1.13633882 7.88536155 -Hf -0.00075096 2.26992477 5.27741099 -Hf 1.96305757 1.13448330 11.85796483 -Bi 1.96294008 1.13432109 3.29013339 -Bi 0.00200517 2.26969001 9.87032739 -As -0.00122929 -0.00018968 0.00056343 -As 0.00121940 0.00168051 6.58089468 +Lattice="2.9739031417 0.0024856267 -0.7823707527 0.002717498 3.6061634969 -0.0005445442000000001 0.28312306 -0.0009189261000000001 7.1028785764" Properties=species:S:1:pos:R:3 material_id=wbm-3-33300 energy=-41.531 dataset=MatBench index=550 pbc="T T T" +Mg 1.21249982 2.71220440 4.59464889 +Mg 2.04725072 0.90931741 1.72518156 +H 3.20832139 2.00382392 6.13505004 +H 0.04988841 0.19927863 0.18420711 +O 2.32943061 2.71542284 2.79132817 +O 0.93137188 0.91144826 3.52967090 +O 3.01910999 2.70940148 5.42083515 +O 0.24007267 0.90400938 0.89913771 +12 +Lattice="4.9877006805 -0.00018533500000000001 -0.0005746183 -2.4940672289 4.3197758497 0.0003462322 -0.0009694161 0.00011263460000000001 8.1968049747" Properties=species:S:1:pos:R:3 material_id=wbm-4-5484 energy=-78.392 dataset=MatBench index=551 pbc="T T T" +Ca 2.49251564 1.44310849 7.65486216 +Ca -0.00275846 2.88049367 3.55705571 +Ca 2.49266933 1.44184872 4.63907061 +Ca -0.00214356 2.88109519 0.54123616 +Fe -1.18989921 3.57180368 6.14758929 +Fe 2.48903960 2.81817100 2.04966441 +Fe 1.29616591 0.75170018 2.04932504 +Fe 1.19407804 3.57650323 6.14772091 +Fe -0.00211363 1.48877023 6.14722085 +Fe 3.69614066 0.74467040 2.04902033 +Os -0.00105358 -0.00022928 4.09849420 +Os 0.00019471 0.00063660 0.00002578 +4 +Lattice="3.9462575488000002 0.00024208660000000001 -0.0001191834 0.0001537164 3.8339470330000003 9.2359e-06 2.0366500000000002e-05 9.3717e-06 3.8329422679" Properties=species:S:1:pos:R:3 material_id=wbm-4-21547 energy=-31.584 dataset=MatBench index=552 pbc="T T T" +Hf -0.00023314 -0.00049383 -0.00065624 +Mn 0.00053807 1.91727761 1.91645809 +Pd 1.97289220 -0.00003875 1.91661820 +Pd 1.97323449 1.91745346 0.00041228 +12 +Lattice="3.8914705455 0.00023586790000000002 0.00014287420000000002 0.00039255860000000003 6.4020196992 0.0005253663 0.00027172810000000003 0.0005985291 7.2678067417" Properties=species:S:1:pos:R:3 material_id=wbm-1-46548 energy=-111.882 dataset=MatBench index=553 pbc="T T T" +Zr 2.91844709 3.33887739 4.92602400 +Zr 0.97439629 6.26471110 1.29256188 +Zr 2.91799737 0.13664983 5.97444076 +Zr 0.97388142 3.06506811 2.34119780 +P 0.97280057 4.63669018 6.36075132 +P 0.97359768 1.43683596 4.54162553 +P 2.91840202 1.76565490 0.90764183 +P 2.91898566 4.96940629 2.72664484 +Os 0.97327074 2.22999150 6.83738046 +Os 0.97403846 5.43186769 4.06712556 +Os 2.91906038 0.97090179 3.20246052 +Os 2.91793131 4.17046980 0.43299537 +12 +Lattice="6.6351707235 0.0001409827 -6.90212e-05 0.00014095470000000001 6.6361880211 -0.0013702888 -6.899550000000001e-05 -0.0013703131 6.6355649424" Properties=species:S:1:pos:R:3 material_id=wbm-2-3980 energy=-73.619 dataset=MatBench index=554 pbc="T T T" +Ba 4.19020032 2.44178060 5.75499799 +Ba 2.43908117 5.75706295 4.18937099 +Ba 0.87482319 0.87719309 0.87109707 +Ba 5.75715718 4.19312007 2.43953772 +As 1.00607624 2.31390287 4.32395759 +As 4.32593525 1.00409002 2.31427648 +As 2.31737085 4.32112693 1.00499205 +As 5.63029451 5.63118175 5.63192122 +Os 3.93306730 6.02160949 0.61597927 +Os 0.61891982 3.93712792 6.02055404 +Os 2.69818888 2.69585483 2.69928505 +Os 6.02034141 0.61570163 3.93878434 +42 +Lattice="32.31402 0.0 0.0 0.0 34.7531 0.0 0.0 0.0 35.92869" Properties=species:S:1:pos:R:3:forces:R:3 energy=-248.6945282 stress="7.814837538790281e-06 0.00013549272731966705 2.522092101170673e-05 0.00013549272731966705 4.066523575126681e-05 -0.00011218628936817901 2.522092101170673e-05 -0.00011218628936817901 -1.756821915547952e-05" free_energy=-248.6945282 dataset=MD22 subset=Ac-Ala3-NHMe index=0 pbc="T T T" +H 14.93210991 22.25310013 15.85207001 -0.70295329 -0.34240031 -0.40997347 +H 14.33406012 20.48093009 15.59194989 0.37625930 1.09539928 0.08470423 +H 14.40739001 21.52563017 14.14864016 0.63741707 0.36012976 1.20865565 +H 15.57878196 19.37139983 13.92872999 0.98876581 1.06015368 0.29405016 +H 17.55923004 18.37072116 13.29419016 -0.18480233 -0.00242889 -0.89716531 +H 18.94533993 20.94307994 14.15492983 0.08308663 0.38630695 0.60183978 +H 19.81401996 19.75219998 13.28190003 -0.58639378 -0.20876911 -0.21045579 +H 18.55125010 20.83530988 12.50000012 -0.13435695 -1.18936367 0.46510194 +H 16.32996594 18.58387791 16.19243003 1.73565654 0.05275340 -0.84900052 +H 17.59960997 16.18762004 16.94227904 0.66739203 2.29882679 0.42307890 +H 19.47867992 18.17116399 17.81901992 0.21809686 0.48129424 0.04402133 +H 18.10157014 18.57112699 18.93109012 -0.47870663 1.57681135 0.81399105 +H 18.89599998 16.99833896 19.00840004 -0.47102567 0.73551905 -0.71284458 +H 16.45878869 15.48822989 18.34960008 0.34802483 -1.26570837 0.00043889 +H 14.66578002 16.76238592 20.16726017 -0.15246178 -1.03854688 -0.72244481 +H 12.50000004 15.94027006 19.28398998 0.16952520 -0.23332289 -0.57483472 +H 13.51800994 16.91387086 18.10250698 -0.65945354 -0.48482602 0.26265257 +H 13.37231992 15.16809997 17.79462182 -0.24331773 -0.19861073 0.41852016 +H 14.89314987 15.58561016 21.89615017 -0.80278023 -0.90382893 0.33473472 +H 16.09248084 13.43462994 22.41503016 0.07590965 -0.27062727 0.54341440 +H 14.56698992 13.84363013 23.42868988 0.73194699 0.11382589 0.03557354 +H 14.51229004 12.49999987 22.30749990 0.78161750 2.13756713 -0.59004669 +C 14.89731999 21.37720002 15.17184003 -0.52296647 -0.60518987 -0.14398186 +C 16.37543565 20.95027001 15.03692995 -4.86470916 -0.14018540 -1.32052826 +C 17.76757986 19.23441006 13.92241983 -1.26578065 0.41515142 0.03639659 +C 18.79926990 20.18794998 13.39663004 1.07653751 1.15672881 -0.88431293 +C 18.28384997 18.46382715 15.14196999 -2.10084951 0.78572547 0.80592860 +C 17.54582005 17.34699284 17.25256172 -0.89077665 -1.58308589 1.02126622 +C 18.57256992 17.85656607 18.32884012 1.15475185 -3.00221187 -1.19456956 +C 16.22234313 17.39294686 18.10957703 -0.90449774 -1.05970769 -1.32228191 +C 14.71985010 15.86590016 19.43885017 -1.29860273 1.96377448 0.78483662 +C 13.37171985 15.91994992 18.59776996 1.15113020 0.85698448 0.59539188 +C 14.96280015 14.59065010 20.25892001 0.20859521 -1.34456026 -1.65350026 +C 15.00509985 13.57025009 22.45166988 -0.93956836 -2.29910610 0.79851517 +N 16.42419718 19.95989006 14.12751984 2.16445076 -3.06548859 -1.10842766 +N 17.31819007 18.20396293 16.08708999 -1.30095828 -0.42825380 1.50171863 +N 15.78188010 16.19450984 18.53594998 1.81718791 -1.46905852 0.10755482 +N 14.66106993 14.62488990 21.55292016 -0.45111094 2.94152312 1.24231184 +O 17.24505311 21.50075007 15.62700982 3.02539148 1.16680104 1.51471495 +O 19.40969014 18.02477907 15.22309015 1.43899030 -0.55835082 -0.05575924 +O 15.49119610 18.35789205 18.24590808 -0.26926057 2.29611676 0.04785993 +O 15.32953003 13.51054009 19.78985012 0.37459937 -0.18776121 -1.33714502 +42 +Lattice="34.83626 0.0 0.0 0.0 31.86347 0.0 0.0 0.0 32.2357" Properties=species:S:1:pos:R:3:forces:R:3 energy=-249.14730042 stress="-4.6257134848837264e-05 0.00010833952246371465 -4.2076291168409995e-05 0.00010833952246371465 4.079100216015335e-05 0.00010841145585639044 -4.2076291168409995e-05 0.00010841145585639044 5.471270074845421e-05" free_energy=-249.14730042 dataset=MD22 subset=Ac-Ala3-NHMe index=1 pbc="T T T" +H 18.14577203 16.62628695 18.74716003 -0.24129199 -0.35502401 -0.51222093 +H 17.70583083 14.93292897 18.83229000 0.89849350 -2.26770285 0.21628742 +H 16.86506187 16.18695502 19.73570000 -0.49600495 -0.31277302 0.12871923 +H 16.25880017 14.12824985 17.10349005 1.01851647 -0.78746500 0.33028856 +H 14.62812006 13.90495002 15.84733993 0.04855335 -0.23336603 -0.25941712 +H 13.26190012 14.94248387 17.63821004 -0.05140551 -0.38518385 -0.40383382 +H 13.33266999 16.48738995 16.86209011 -0.03978766 -1.45019044 -0.77501007 +H 12.50000011 15.04128994 15.96209902 1.25543450 0.46276952 0.74202374 +H 15.48367004 17.37297997 15.57817700 -0.01237359 0.45282488 0.27869922 +H 15.78244009 17.02762998 12.57898004 0.11832074 0.58324632 1.14854090 +H 15.34034984 19.34072991 13.60221014 -1.17719138 0.65855750 -0.44205528 +H 16.84425905 19.36346991 14.26441007 1.36527500 0.67699312 1.32999649 +H 16.75204399 19.26382997 12.54069015 0.77702516 0.57986307 -1.87756921 +H 17.43391187 15.75364688 15.25182116 -0.88474077 -0.93114776 1.07942071 +H 19.67937010 15.24525693 13.73077997 -0.50252527 0.13193586 -0.61929511 +H 20.10962996 17.52361994 13.95936010 -0.03666206 0.62420883 -0.38964899 +H 20.32920987 17.44831987 15.78792696 -0.05062190 -1.12347229 -2.01166204 +H 21.52541005 16.71539697 14.60991714 -1.26570295 -0.46303021 -0.09409045 +H 21.54666017 15.29498402 15.84366506 -1.04441151 -2.18575205 0.57504515 +H 20.58339996 12.50000009 16.66986992 0.56873309 0.49394929 0.10804686 +H 22.33625989 12.98956000 16.48820015 -0.76721331 0.16136707 0.51340823 +H 21.35914007 13.40742010 17.97593992 -0.00461417 0.56714057 -0.15825847 +C 17.31361913 15.88696428 18.78477006 0.32799073 2.13082997 0.01026692 +C 16.32791810 16.11406096 17.68124986 -1.17439998 0.56395811 0.87443257 +C 14.71111989 14.96818399 16.08708489 0.24986481 -1.22064651 -0.12475186 +C 13.39277995 15.35160190 16.61666006 -2.50493334 2.43160305 1.05882411 +C 15.17169984 15.55126605 14.79112207 0.43008907 0.49593548 -3.61851031 +C 16.21595993 17.45073990 13.55363997 0.12092343 -2.04454118 -1.65674052 +C 16.32750494 18.97437010 13.44040014 -1.46044952 -1.98457505 1.66131223 +C 17.63483697 16.78772195 13.49983987 -0.11718293 -0.03908473 1.23985220 +C 19.47147984 15.74830210 14.69290699 -2.36487914 -1.58675883 -1.43216191 +C 20.39703990 16.84645015 14.74582285 2.88784887 3.50344854 2.84970866 +C 19.59883006 14.60961990 15.58954911 1.34940257 -0.94687927 4.73605893 +C 21.32686985 13.31717988 16.87648013 0.16581001 -0.92690521 -1.11789710 +N 15.75580986 14.98098991 17.08793987 0.68061456 2.18697836 0.66445382 +N 15.40840003 16.91088987 14.67253015 0.29623197 0.13993323 0.40455163 +N 18.08959787 16.27592006 14.74226210 1.69117071 1.07334995 -2.64967278 +N 20.89831000 14.46051989 16.07393402 0.75013860 1.57415616 -0.75043311 +O 15.91766992 17.29701013 17.55442011 -0.12406017 -1.15251609 -0.99400992 +O 15.35264007 14.82787989 13.76907985 -0.30975056 0.31824805 1.45814818 +O 18.35046990 16.80597685 12.50000000 -0.25821658 0.32223222 0.05165450 +O 18.69476989 13.95087994 16.16393512 -0.11201790 0.26348525 -1.57250124 +42 +Lattice="34.07971 0.0 0.0 0.0 31.52693 0.0 0.0 0.0 33.37605" Properties=species:S:1:pos:R:3:forces:R:3 energy=-248.73599094 stress="5.442547273999019e-05 -0.00015114970275816424 2.2480361735659152e-05 -0.00015114970275816424 0.00023507961301540923 -0.00015194337930012067 2.2480361735659152e-05 -0.00015194337930012067 0.00023309920713580296" free_energy=-248.73599094 dataset=MD22 subset=Ac-Ala3-NHMe index=2 pbc="T T T" +H 19.75437002 13.17020003 17.43874415 -0.41847013 0.31874985 -0.55628013 +H 20.17601986 14.63575996 18.45973988 0.36456153 -1.21981352 -2.59945248 +H 21.37788003 13.74256010 17.34434300 -0.78194438 0.84067608 -0.54502849 +H 20.26875007 16.51194112 17.55730990 0.25240786 0.36273245 1.12238963 +H 19.95091997 18.36874992 16.71190590 -0.17703985 1.59060071 1.22328087 +H 20.59694995 16.94242495 14.24672014 0.45603122 0.02122066 -0.30386817 +H 20.39483001 18.72463001 14.18560993 -0.05422922 -0.00010269 0.03577358 +H 21.57970996 18.06171010 15.33539015 0.47994784 -0.26208063 -0.59147421 +H 18.22125984 15.91549731 14.95636004 -1.12739696 1.05150889 0.11088463 +H 15.71270998 17.78532990 15.05484009 0.44132589 1.04940105 -0.04706845 +H 16.00731510 17.58167003 12.49999991 1.12117672 -0.07959102 0.49252368 +H 16.11499608 15.78382099 12.83469995 0.68423264 -0.69859598 -0.66726861 +H 14.72629016 16.76226305 13.13933985 0.96443072 -0.32991527 0.38512040 +H 16.72930603 15.13849185 16.68985801 1.63894731 0.30383812 0.05210094 +H 14.16967989 13.93749993 16.87013307 -0.60213121 -0.53376243 0.19931367 +H 16.11781788 12.53185001 16.88064586 0.57805564 -0.43811128 0.30489153 +H 16.82228877 13.53043998 18.26509009 1.79263091 0.25517934 0.73475004 +H 15.40652015 12.49999992 18.59855988 0.87636692 -0.26990523 -0.40964823 +H 12.86703988 15.70619791 18.08936986 -0.21429351 0.33590872 -0.12869460 +H 13.99222990 16.34215094 20.87605009 0.58550607 0.85741313 -0.73481170 +H 12.69357007 17.45065987 19.88648992 0.86578156 -1.73174724 1.09761631 +H 12.50000004 15.66099397 20.67919013 -0.09529430 1.25494743 -0.79404321 +C 20.30526989 14.11731000 17.33322510 0.98898777 -0.16910953 4.50458980 +C 19.86298001 15.07353313 16.31229111 -0.99889194 0.62046776 -3.28680135 +C 19.65833987 17.72867001 15.93820400 -0.99413775 -2.58103561 0.26149453 +C 20.62901998 17.86637996 14.82871000 0.53235545 0.04026878 -0.48707459 +C 18.20687002 17.91118004 15.54306394 -1.69126100 1.59127461 0.92500503 +C 16.13690593 16.88039603 14.64500989 0.95124351 -1.24446292 3.62603726 +C 15.87500983 16.75183804 13.21692014 -3.07154933 0.31010571 -1.46567434 +C 15.20426014 15.92710711 15.55211987 -0.36514898 -1.12531016 0.44195798 +C 15.03431996 14.19620992 17.47387812 0.24045674 2.22308882 -0.35213108 +C 15.99846801 13.05666998 17.83308986 -3.52919215 -0.11360997 -0.64182829 +C 14.64586988 14.99531986 18.79008000 0.78930178 -0.77874711 1.35555689 +C 13.18372014 16.41609610 20.13769009 -2.10447460 -0.42110978 -0.38257659 +N 19.80550015 16.38820485 16.68886908 0.49841658 -0.00950919 -0.46652185 +N 17.57322495 16.76205308 15.19210009 -0.56567930 -0.39928671 -1.80039957 +N 15.75955016 15.11624897 16.54066974 -1.09598395 0.57757933 -0.68640304 +N 13.53903008 15.81867086 18.83567002 1.76833107 -0.86282972 0.54029272 +O 19.48148015 14.71772997 15.13658003 0.47259001 0.29668961 1.80525045 +O 17.61638384 19.02693008 15.67730509 1.26081708 -1.45944385 -0.43176860 +O 13.96935015 15.93891394 15.41175989 0.38298095 0.21986356 -0.27838726 +O 15.38008997 14.80646000 19.81217013 -1.09976521 0.60656526 -1.56162509 +42 +Lattice="32.21444 0.0 0.0 0.0 33.37274 0.0 0.0 0.0 33.52748" Properties=species:S:1:pos:R:3:forces:R:3 energy=-249.03260467 stress="-0.00013082093901441608 -6.4359071691180185e-06 1.8072682889069906e-05 -6.4359071691180185e-06 2.633770799809189e-05 2.412745854492499e-05 1.8072682889069906e-05 2.412745854492499e-05 -0.00014981018127711282" free_energy=-249.03260467 dataset=MD22 subset=Ac-Ala3-NHMe index=3 pbc="T T T" +H 19.71443997 14.13314014 16.07471005 -0.08015777 -0.16989590 0.47212768 +H 19.15835012 15.82530592 15.98174003 0.11518423 -0.11529702 0.09759490 +H 18.15725000 14.54139988 15.28351986 0.76051071 0.12674246 0.82841931 +H 17.36044000 13.10454991 16.82470101 -0.94854885 -0.19045176 1.65928003 +H 16.17132094 12.50000005 18.82304007 -0.38375099 -0.27884324 0.02172734 +H 17.61104998 14.56915999 20.50758002 0.71930660 -0.57892134 -0.78839544 +H 17.05836004 13.05840008 21.02747992 0.17146372 -0.59492079 -0.79489546 +H 18.34062007 13.04387993 19.63949992 0.83291796 -0.00338282 1.09006809 +H 16.08772285 16.14216206 18.43250997 -0.38070282 -1.10400320 1.36489348 +H 13.31762990 15.88791885 17.84555712 0.37347679 -0.73204860 -0.03610134 +H 13.12740009 16.99214506 20.27348009 0.22670379 0.65877457 -1.64798436 +H 13.87686001 18.45203991 19.30590987 -0.02291397 -1.13606939 0.50879576 +H 12.50000003 17.70473015 18.58854015 -0.01176362 -0.31598511 1.14500709 +H 16.57751893 17.57311007 17.67605894 0.14664832 -0.57805702 0.64620494 +H 15.38138808 19.89344993 16.45522616 -0.11187587 -0.02101019 0.57897990 +H 17.52140009 20.87273995 16.60253116 -0.13209300 -0.03936932 -0.15636225 +H 17.68930014 19.73632006 17.90651712 -0.45655466 0.04706797 1.12703496 +H 18.36630013 19.32849984 16.43841616 -0.23281237 0.00834716 -0.47209669 +H 14.26110999 18.39406011 14.97345002 0.17030131 0.26468884 -0.92945031 +H 14.05922016 18.86587991 12.51349992 -0.35661522 -0.32994846 -0.33766777 +H 15.75770492 19.12237011 12.50000008 0.84738605 0.28331350 -0.64068914 +H 15.19490287 17.42816592 12.53143008 -0.14670394 0.29413423 0.13569942 +C 18.84214993 14.79109005 16.17150791 -1.04767232 0.19527963 -2.19243074 +C 18.02070007 14.79447004 17.42845314 1.37148092 0.18965607 -0.10160746 +C 16.55851789 13.51196999 18.89787005 -1.66345167 -0.08402671 0.85891034 +C 17.48640007 13.52590010 20.11207008 -0.88558459 1.37633335 0.74600348 +C 15.21410815 14.35976006 18.94925996 -1.14006045 -0.97010038 -1.22265249 +C 14.12341999 16.48136660 18.28697992 -1.01784838 1.09230456 -0.30591155 +C 13.38164998 17.42902994 19.23137996 -0.86754907 1.17908538 0.74732926 +C 14.50332005 17.50376085 17.15943400 3.31084096 -3.06195195 3.04256957 +C 16.21519700 19.17290010 16.41758989 -2.13607936 -0.24043119 -0.76896608 +C 17.46763999 19.80845991 16.85905293 1.80935858 0.11881288 0.13548096 +C 16.24913298 18.85516993 14.91820008 -2.07405814 -0.48566429 -0.20575901 +C 15.00425105 18.46656006 12.88287015 -0.71033552 -0.22578364 -0.31534600 +N 17.28801002 13.69889004 17.68861599 1.03530329 0.12049474 -2.58927785 +N 15.20252996 15.73773184 18.83779987 2.52827978 0.00099551 -0.74378644 +N 15.80154008 17.95837999 17.17254325 -0.71009678 1.58928488 -1.03430041 +N 15.01224088 18.66587007 14.28925004 1.20048204 0.11351242 2.42143006 +O 18.09999012 15.76784707 18.17880987 -0.48608320 1.08243174 0.85037781 +O 14.15601005 13.69645984 18.89196988 0.64207085 0.62070131 0.57302059 +O 13.61439995 17.76370012 16.40685406 -2.31063415 1.88550262 -2.35569750 +O 17.30237991 18.79742007 14.33294003 2.05223079 0.00869850 -1.41157666 +42 +Lattice="33.30994 0.0 0.0 0.0 33.20404 0.0 0.0 0.0 32.36891" Properties=species:S:1:pos:R:3:forces:R:3 energy=-248.42293837 stress="0.00012601668716098646 3.410616488256774e-06 -3.364728289012367e-05 3.410616488256774e-06 -0.00012544121377807088 -6.722398679505186e-05 -3.364728289012367e-05 -6.722398679505186e-05 0.00016723291085486797" free_energy=-248.42293837 dataset=MD22 subset=Ac-Ala3-NHMe index=4 pbc="T T T" +H 16.56185306 19.60147010 13.29396992 0.38790984 0.44978316 -0.21567871 +H 14.91203005 20.04859005 12.54505013 0.33650291 -0.00321877 0.13647711 +H 15.54611008 18.37994991 12.50000005 0.28084749 -0.36416908 -0.94254608 +H 15.90243717 20.14166994 15.23725006 -0.91572067 -1.73971761 1.54179651 +H 15.37816003 19.74418006 17.58273300 0.55610020 1.29984233 0.32891067 +H 13.01702990 19.40014006 18.17863007 -0.72058977 -0.34200030 2.60302860 +H 13.13463997 20.70404013 16.93595589 -0.20749468 0.97254812 0.46067716 +H 12.50000001 19.18923995 16.49029588 -0.30611340 -0.69481491 -0.14295346 +H 14.61961009 17.18071794 15.75424597 0.09327567 -1.87858101 0.51825602 +H 15.53157995 15.75057013 18.35160985 0.14938944 -0.49250499 -1.77620623 +H 13.69942000 14.40568000 17.27008785 -1.43267542 -0.42736083 1.69811134 +H 14.30553999 14.18448000 15.74928996 1.04476770 0.36419337 0.60598450 +H 15.29889003 13.44478995 17.05393507 -0.46346084 -0.70061381 0.40885194 +H 17.53959007 16.91937326 17.83935987 -0.96902612 1.66685880 2.57296324 +H 19.38422993 15.92466090 15.78197415 -0.49501467 -0.08001678 0.44349645 +H 19.09525987 18.27394004 17.58333895 1.18648841 0.58316679 -0.97177595 +H 20.80993999 17.68830113 17.26522410 -1.34332570 0.66658804 -0.82713564 +H 19.82148984 18.42873993 15.86722091 -0.28093269 -0.01067752 -0.44507957 +H 19.08099988 14.01629988 16.92031912 -0.35085348 -0.36426978 1.08871777 +H 19.84844991 12.49999987 19.04951009 0.25898008 -0.18154397 -0.32389879 +H 19.80513000 14.05907996 19.86890995 0.22949365 0.23991928 0.31167494 +H 18.29630997 13.32371009 19.29145992 0.04386441 -0.17697181 0.20457097 +C 15.55249992 19.30491984 13.04526988 -1.67591093 -0.99239640 2.05009298 +C 14.83437992 18.75660990 14.37793998 -0.55078768 -0.75598416 -0.98093562 +C 14.75081994 19.19573001 16.92339190 -1.99612111 0.26543195 -0.64558132 +C 13.15847989 19.66484001 17.19978484 3.22942915 0.07140513 -3.69034446 +C 14.89808984 17.86820991 17.56120994 0.75916508 -1.25339285 1.95796042 +C 15.50296005 15.58361989 17.19140712 -1.10878292 -1.37148308 -0.45153479 +C 14.63744989 14.27213999 16.83085404 1.87236859 1.88286138 -1.80334477 +C 16.95050212 15.46340001 16.58670086 0.35977858 0.38452172 -0.24073001 +C 19.15943014 16.39950292 16.76342895 3.19509654 0.98779429 -0.95880993 +C 19.77283002 17.83973313 16.77124216 0.40052070 -1.27619987 3.09523404 +C 19.80535984 15.55670004 17.92197989 0.54109832 0.43981440 -2.09811502 +C 19.36555005 13.47628996 19.07023008 -0.75385780 -0.24139512 -0.29512261 +N 15.37633997 19.24273000 15.55274012 -0.20107026 2.48381169 -1.14290387 +N 14.83732985 16.80607941 16.72901595 0.33587009 0.90908605 0.04127933 +N 17.80435013 16.47110909 17.03640698 -2.21875511 -2.84469962 -2.95771456 +N 19.44621007 14.27042003 17.85891004 -0.18049795 -0.84312770 -0.67958036 +O 13.95379002 17.83878516 14.31007986 1.53094299 1.75438862 0.34916388 +O 15.15336990 17.80235202 18.80973998 -0.36628060 0.15647144 -1.61805361 +O 17.34267603 14.61144013 15.74924303 -0.86588346 0.72154215 1.04170047 +O 20.58891988 16.04010803 18.71029006 0.61126541 0.73511129 1.74909703 +42 +Lattice="33.09682 0.0 0.0 0.0 31.85229 0.0 0.0 0.0 33.70784" Properties=species:S:1:pos:R:3:forces:R:3 energy=-249.46658798 stress="0.00012064924521460101 -6.391315331319058e-05 -1.5726730544488047e-06 -6.391315331319058e-05 7.834987626852282e-05 6.967756772300045e-05 -1.5726730544488047e-06 6.967756772300045e-05 1.8082425884815407e-05" free_energy=-249.46658798 dataset=MD22 subset=Ac-Ala3-NHMe index=5 pbc="T T T" +H 19.98772000 17.32328009 16.50165588 0.19234902 -1.08061240 1.54832139 +H 20.21865008 18.57610009 15.50048213 0.15069920 1.45779650 -0.73021470 +H 20.59681997 16.91742012 14.86264014 -0.22665220 0.35529467 0.38202437 +H 17.84840013 19.15113999 15.42452017 0.98175032 2.35014925 1.39541052 +H 15.77797991 19.35229007 15.04505011 0.02463906 -0.21912512 -1.07482106 +H 16.71053047 17.57129985 12.69613007 1.37171908 -1.08267034 -0.34302055 +H 15.00039991 17.69235002 12.73805015 0.42767986 0.58029150 0.45145487 +H 16.03523487 19.12477999 12.49999999 -0.09151448 0.36841075 0.15702763 +H 14.90661014 15.98598590 14.13725989 -0.03753993 0.02586830 0.55632571 +H 13.63503991 15.93899581 16.75525412 0.07978656 -0.06527106 0.72699011 +H 12.50000003 14.57551999 14.79423008 1.16056001 -0.21287659 1.10979524 +H 13.98253005 13.51347992 14.83837993 -0.67054589 0.62419127 0.74561759 +H 12.83337006 13.51509005 16.29514008 0.98281628 1.25490478 -1.04392719 +H 16.85784607 15.13467898 15.74733408 -0.24608499 0.24891868 -0.34633652 +H 17.20975794 13.15299991 17.80415008 -0.64591154 -1.76203387 0.23302858 +H 18.30798986 12.81861011 15.32755013 -0.29636011 -0.18624190 0.07306407 +H 19.42490990 14.13036991 15.74678903 -0.86239482 -1.31004637 1.17692326 +H 19.32992997 12.49999993 16.75947400 -0.06472370 0.81208439 -0.44317424 +H 16.58720411 14.69247013 19.35906004 0.25672698 0.07125537 -0.09669550 +H 18.33219985 14.93564708 21.20784001 -0.21481325 1.26364364 -0.05852889 +H 18.88328011 16.30031290 20.29504013 1.61320699 1.12121876 -0.63147617 +H 17.33267390 16.46268695 21.15031994 -0.04959419 -0.75507732 -1.36672892 +C 19.93079016 17.55758999 15.47566406 -1.91786962 -1.41932300 -1.23677497 +C 18.43466992 17.25195007 15.00068015 0.22220559 1.54410973 -1.73128518 +C 16.07757993 18.37178995 14.58725989 1.41994856 0.49200400 0.68690059 +C 15.95368993 18.19668994 13.06687991 -1.88506136 0.20641190 0.28993766 +C 15.33827012 17.48000992 15.58196207 -0.20201709 -3.16656666 -3.16043667 +C 14.24734995 15.31029085 16.11547291 -0.25709120 -0.96883578 -1.09872967 +C 13.33967992 14.19377985 15.49872292 -0.92722467 -0.78566179 -1.16235373 +C 15.29153013 14.48322989 16.91552108 -0.62228615 1.05022073 0.25693377 +C 17.65592392 13.86139006 17.15471798 1.17461915 0.36110293 0.38249040 +C 18.75833994 13.29188003 16.20741408 0.23987981 0.80910425 -0.17349278 +C 18.30387990 14.74236993 18.26294007 -0.22229768 0.14812485 -0.11054534 +C 18.00141997 15.79576689 20.52282996 -0.40001514 -2.79441072 1.68494747 +N 17.54972285 18.33597013 15.01988013 -0.79812639 -2.80862232 -1.10654542 +N 14.81295011 16.23524408 15.12861016 0.37663854 1.13211760 -0.05770984 +N 16.56982894 14.51515003 16.49782802 0.08420760 0.38872720 -0.69984686 +N 17.55583285 15.03271311 19.34644994 -2.34658529 0.69536326 0.40160632 +O 18.11817000 16.21531410 14.38365005 0.22103544 0.00328630 1.06812650 +O 15.35050999 17.77122011 16.73705997 -0.39211854 0.91712528 3.07542263 +O 14.86727986 13.85714988 17.89368012 0.34183959 -0.41568804 0.50621744 +O 19.46842990 15.07835107 18.18992013 2.05452062 0.75133739 -0.23592193 +42 +Lattice="31.55287 0.0 0.0 0.0 34.0146 0.0 0.0 0.0 35.39977" Properties=species:S:1:pos:R:3:forces:R:3 energy=-248.69866333 stress="-0.00010001771210466537 -0.00012939057860954654 -0.00012744928202612304 -0.00012939057860954654 0.00015860021716776758 6.315204496585299e-05 -0.00012744928202612304 6.315204496585299e-05 8.04275623093651e-05" free_energy=-248.69866333 dataset=MD22 subset=Ac-Ala3-NHMe index=6 pbc="T T T" +H 12.50000012 20.00714996 14.40850996 0.02180374 0.35282549 0.62620491 +H 13.38966011 21.51460016 14.80192000 -0.25587947 -0.23190509 0.10160576 +H 12.56599011 20.67651001 16.19460607 1.48845136 -0.79494980 -1.84197124 +H 13.81260993 18.10550014 14.06303016 -1.82652579 0.20583902 -0.23794637 +H 15.63711204 16.89544095 13.25920015 -1.27567278 0.71446549 0.57897636 +H 17.01849984 19.46696001 13.90445016 1.02353181 0.97524689 0.66280897 +H 17.45871003 18.26137987 12.61251007 0.66265433 -0.22872094 0.13961780 +H 16.07389211 19.26009988 12.50000004 -0.76446720 0.41604646 -0.68379217 +H 16.51208196 18.57183010 16.44210391 -0.13592845 0.83105243 -0.20009929 +H 18.32674999 16.36467985 16.86396899 0.11949602 -1.03779730 -0.27181840 +H 17.92492009 18.83039990 18.77902008 -0.09791479 -1.27121438 -1.12560782 +H 19.05074006 17.47378711 18.77431015 0.09279296 0.22994828 -0.04137744 +H 19.05286988 18.61016013 17.43785696 0.49997074 0.24655367 -0.80715100 +H 15.85831091 15.03817984 17.03517998 0.83023901 1.04641887 0.16544204 +H 14.09456985 15.49192984 19.35826015 1.48816709 -1.15370455 -1.80820953 +H 13.25767004 13.29233015 18.05875902 -0.33828106 1.54262118 -0.18852164 +H 13.32340003 14.90838999 17.08102410 -1.15256631 0.87859038 -1.12117449 +H 14.39467992 13.44815002 16.99272716 1.31611316 -0.36989953 -1.79059193 +H 16.03728415 15.45839995 20.68174002 -0.16798416 -0.93999103 0.32516717 +H 15.97191986 13.68388004 22.89976996 -0.24983227 0.81606656 -0.20169293 +H 16.01187400 12.49999984 21.76277997 0.12649965 -0.92965071 -1.18841620 +H 17.40910986 13.75593010 21.89509015 -0.85726745 -0.91785189 -0.17173052 +C 13.15360994 20.49341009 15.17281011 -1.20928057 0.65671924 0.30820168 +C 14.50450000 19.81027005 15.17299986 -0.64090203 -1.92939373 -0.10092709 +C 15.80837061 17.73160009 13.99034983 0.36134411 1.58240440 -0.15871539 +C 16.69399498 18.74759000 13.20236015 -0.74243948 -1.30900356 0.53998527 +C 16.48691097 16.96577804 15.11337001 -0.25334265 -0.52198737 2.33526831 +C 17.59291984 16.97686510 17.35240015 -0.84363216 2.36376208 0.36182763 +C 18.40825011 18.04871004 18.08480688 0.08620816 0.47895653 1.72430193 +C 16.69063807 16.32737400 18.41084017 1.11353510 0.30251734 -0.03487029 +C 14.76704007 14.75558008 18.64416997 -2.45667101 0.95093387 2.22060275 +C 13.84014991 14.13833006 17.55880807 0.58299561 -2.04758290 3.77652621 +C 15.32325312 13.77267005 19.69710993 -0.17882139 1.02655137 0.57438546 +C 16.29772186 13.52018988 21.85366003 1.35371218 2.92123511 1.22084081 +N 14.55529002 18.56792012 14.51554011 2.21736557 -1.18418741 -0.61148625 +N 16.76037402 17.60925400 16.29855608 0.57718661 -0.64199202 -0.66748466 +N 15.83473871 15.44364986 17.99020099 -1.58179175 -2.20648833 -2.85966443 +N 15.69373303 14.46751996 20.85192017 0.06064393 -2.39052727 -0.02816012 +O 15.47977302 20.27101005 15.74487004 0.95736538 0.47339469 0.37947669 +O 16.65077796 15.72344307 15.08628989 0.14396736 0.39512632 -1.01552295 +O 16.74827097 16.65791223 19.59625988 0.11222244 0.81247812 1.34465792 +O 15.36365594 12.55069010 19.55604008 -0.20706553 -0.11290599 -0.22896552 +42 +Lattice="34.53467 0.0 0.0 0.0 33.53772 0.0 0.0 0.0 34.17312" Properties=species:S:1:pos:R:3:forces:R:3 energy=-248.92226435 stress="0.00033983893094640766 5.364474732946996e-05 0.00016716814271466868 5.364474732946996e-05 0.00016281610068042757 -6.801123458260864e-05 0.00016716814271466868 -6.801123458260864e-05 -6.617412751102354e-05" free_energy=-248.92226435 dataset=MD22 subset=Ac-Ala3-NHMe index=7 pbc="T T T" +H 12.68125998 19.31392991 17.81879188 0.55643669 1.18108529 -0.52284781 +H 12.49999993 21.03772009 17.22035426 0.75263136 -0.39749591 -0.30707371 +H 14.02886013 20.50365001 18.12179400 -0.89604328 0.39597144 0.38227236 +H 13.28741009 17.96227394 16.16888016 -1.80506189 -1.26289574 1.22128660 +H 14.13568001 16.83210510 14.42517006 1.05488147 1.42441225 0.03463418 +H 15.79682009 19.48650999 13.76352993 -0.70890457 -0.26358829 -0.36849626 +H 15.14685999 18.22113014 12.50000000 0.13511397 0.95522514 1.78330962 +H 13.96951990 19.29066010 13.33436988 0.92883915 0.01835741 0.25319437 +H 16.49994804 19.15486990 16.23571014 0.14208457 -1.21867417 -0.11686982 +H 18.73024987 17.34149309 16.22225003 1.80861480 -2.11118062 -2.55849276 +H 18.81113006 19.70395985 18.00867312 -0.79550516 0.45782355 0.15365973 +H 20.01164015 18.79107015 17.19752354 -1.02921038 0.54903033 -0.14621952 +H 19.05400998 19.83292009 16.17176984 -0.59875345 0.00897025 0.20778761 +H 17.65468000 15.42986988 16.75804115 0.04051136 -0.01182542 0.96976682 +H 17.10060161 14.87554000 19.73781009 1.12809447 0.48538952 -1.37995388 +H 17.37046796 12.49999991 19.00426015 -0.07124266 0.71960156 0.44944111 +H 16.20787383 13.26249003 17.97980708 -0.07665597 0.67215194 -0.01371642 +H 17.84622517 12.91032989 17.52083508 0.79094081 0.16267186 -1.28907135 +H 19.09536007 15.75552014 20.57815001 1.14522372 -0.19626187 0.14383912 +H 21.39506001 13.81741990 21.09610003 -0.79146066 1.27782053 -0.03025083 +H 22.03467007 15.19198013 20.24607989 -0.10262478 0.48533500 -0.60998836 +H 21.06899988 15.55668003 21.67312000 0.51331306 0.51241567 1.47284166 +C 13.24465997 20.22246004 17.38865414 -0.23403197 -1.29089517 1.27195781 +C 14.21191012 19.77340003 16.33121615 0.93312707 -1.27693773 -1.40163525 +C 14.74932000 17.78615195 14.66040996 -0.51158749 0.63945045 1.70439974 +C 14.96091013 18.78961998 13.51645007 -0.23495062 -1.32867616 -2.10177980 +C 16.07060992 17.29244384 15.36396000 1.02295079 1.25239785 0.81504557 +C 18.16415997 17.89776514 16.84385703 -3.31970940 1.75501792 0.55017849 +C 18.93694988 19.19615014 17.06211392 2.50693192 -1.50128740 0.30852232 +C 17.87486408 17.02835677 18.05503511 0.25238697 -1.19443975 -0.59296749 +C 17.77205886 14.66449015 18.80705015 -0.32225237 -1.10717862 1.56458424 +C 17.25772987 13.34920013 18.29207012 -0.89696362 -1.77961356 0.37808860 +C 19.29300993 14.30200005 19.28725015 -0.32747766 0.28373414 -2.16617364 +C 21.16862999 14.91407987 20.84189986 -1.17230017 -1.57852700 -0.86771877 +N 13.90127007 18.52801000 15.68397008 2.23566052 2.67976894 -0.59395027 +N 16.81737899 18.13936015 16.18594007 -0.81365838 1.71340037 -0.67256371 +N 17.74555902 15.68204000 17.77037404 0.21941610 0.48627654 -0.38070966 +N 19.81770000 15.10866002 20.19960992 0.06410178 0.61674258 1.32323510 +O 15.30787996 20.39104007 16.17620004 -1.80320665 -0.59495608 -0.32862251 +O 16.43467303 16.14197696 15.19342007 0.32495510 -1.91265321 -0.55094035 +O 17.78208496 17.46464494 19.18447005 0.08656604 0.75471301 1.80007124 +O 19.96095983 13.47021999 18.66481992 -0.13118060 -0.46067685 0.21192586 +42 +Lattice="34.81436 0.0 0.0 0.0 32.31721 0.0 0.0 0.0 31.46896" Properties=species:S:1:pos:R:3:forces:R:3 energy=-248.98975655 stress="0.00010782096540251801 0.00013254064954085245 -4.0249108096335045e-05 0.00013254064954085245 0.00015213258440776272 -3.771672811567218e-05 -4.0249108096335045e-05 -3.771672811567218e-05 2.2654593462908184e-05" free_energy=-248.98975655 dataset=MD22 subset=Ac-Ala3-NHMe index=8 pbc="T T T" +H 13.23847999 18.55400993 14.32761011 0.56345016 -0.25380744 0.65786617 +H 14.71584998 19.42310987 14.57495991 -0.74148966 0.40507919 0.87280357 +H 13.20881989 19.46095009 15.80358206 0.47885652 0.73554785 0.21223910 +H 13.01752995 17.75899008 17.30074993 1.03907541 0.80964411 -0.54590346 +H 13.72335002 16.30937707 18.83050013 0.51856113 0.29355322 -0.72961943 +H 13.93482985 15.23733991 16.05954995 -0.30109364 -0.10458056 -1.68622093 +H 14.02996984 14.04254002 17.31868000 -0.31843968 0.55712463 0.22976171 +H 12.49999987 15.01580996 17.24850988 1.18442003 0.06822312 -0.62588262 +H 15.82367007 14.29247001 17.37385012 0.65620327 1.60689715 1.19515176 +H 18.29682999 15.04186991 18.87119013 -0.53340393 -0.19954348 -0.89733751 +H 17.68215983 12.80690991 18.96896009 0.57244991 -0.27612116 0.18486762 +H 17.23775905 12.50000016 17.39927012 -1.39249727 -0.05445413 -1.30693012 +H 18.87490015 12.76788010 17.58840990 0.79008908 0.16580019 0.31852837 +H 17.19359878 16.51938884 15.86425484 -0.33941003 -0.59677637 0.21875893 +H 19.58860010 15.72630705 14.47487005 0.96209060 -0.91080408 -0.05477285 +H 16.99314500 15.21318991 13.38993014 1.30142678 0.56283043 0.47873873 +H 17.25843391 16.87369598 12.83844007 1.18198258 -1.06289923 0.97742367 +H 18.45505011 15.63263497 12.49999991 1.28677165 -0.72012114 -1.53509128 +H 20.88019998 17.09845604 15.41985995 -0.02744020 0.00075076 0.32310668 +H 22.31436013 19.28418012 14.81599011 -1.76077540 -0.76641663 0.23664742 +H 20.59498995 19.81720984 14.39670996 -0.22691551 0.92739739 -0.86060353 +H 21.02196997 19.70468003 16.09964015 0.44630272 -0.37721245 -0.92123979 +C 13.90393002 18.91765998 15.16975000 0.50314840 -0.73953749 -2.21536856 +C 14.57083007 17.76365992 15.88432103 -1.60452927 -0.17512711 0.43893057 +C 14.26061985 16.25496684 17.83699013 -0.47608652 -0.34078630 0.55902844 +C 13.62243016 15.04750991 17.05049995 -0.44320041 0.33614494 1.72529459 +C 15.75637983 16.15353087 18.22250000 -1.62031589 1.21518147 0.40905891 +C 17.76713611 14.64907006 17.95042000 0.40676018 0.83946837 -0.46375589 +C 17.91488791 13.11021016 17.93962992 0.00813065 0.66954477 1.48182546 +C 18.59185000 15.25168003 16.71906288 1.52192677 -0.01409730 1.88365326 +C 18.69424008 16.30175408 14.49266008 0.29937083 1.15624083 0.29159113 +C 17.85132385 15.96396491 13.28034011 -3.64122826 1.49562900 -0.01719339 +C 19.23281997 17.78214989 14.49702986 -1.53365714 1.83603162 -3.12864804 +C 21.18483015 19.24275011 15.07185007 -0.12273939 -0.56556895 1.61405619 +N 14.03330993 17.58525987 17.14204504 -1.16674656 -2.17281291 1.20180854 +N 16.34068595 15.00632001 17.98888986 0.57652310 -4.45204812 -2.40496648 +N 18.08932700 16.03184495 15.76764388 -2.16733065 0.43566748 -0.24854629 +N 20.42736994 17.93465997 15.06318005 2.34248996 0.45295518 0.57838721 +O 15.42907994 16.99369916 15.43789607 0.24208392 0.56966719 -0.16263835 +O 16.25703191 17.08243414 18.83207987 0.90147751 1.14635373 0.48794897 +O 19.81936012 15.03421009 16.79535308 -0.01838467 -0.59414770 -0.43527185 +O 18.67354991 18.73181986 13.83554005 0.65209293 -1.90887005 1.66251335 +42 +Lattice="33.74269 0.0 0.0 0.0 31.7941 0.0 0.0 0.0 31.96063" Properties=species:S:1:pos:R:3:forces:R:3 energy=-248.4337624 stress="-0.00027084106356721596 -1.2923606380962615e-05 -6.3659117650258e-05 -1.2923606380962615e-05 -1.3418976235756592e-05 -5.49043088371097e-05 -6.3659117650258e-05 -5.49043088371097e-05 -0.0001889069882001364" free_energy=-248.4337624 dataset=MD22 subset=Ac-Ala3-NHMe index=9 pbc="T T T" +H 20.37045993 18.24562008 12.49999991 -0.18132951 -0.14469097 1.48615757 +H 19.47602996 19.29410015 13.60279985 -0.26652871 -0.06307917 -0.03264322 +H 18.79018009 17.98659005 12.56630000 -1.42504476 -0.34116737 0.18778022 +H 19.49964984 15.80126391 13.23813002 -0.23564550 -0.81802501 -2.62062880 +H 18.78211998 14.08970008 14.72487013 1.01710214 0.78337198 -0.44202624 +H 20.88004001 15.53777285 16.41591410 0.85265139 1.50996744 0.65458723 +H 20.11723994 14.05769995 16.94357004 0.62682825 0.41756978 -1.23171855 +H 21.24268991 14.12631989 15.53492700 1.64101380 -1.40604607 -1.41581117 +H 18.76460988 17.12836904 16.53986509 -0.68865361 -0.62514014 0.35248709 +H 16.71239635 15.85432700 18.28744006 -0.25856480 0.15630373 -0.67947386 +H 18.12078012 18.59398008 18.38921996 -0.32869229 -0.54381807 0.08476365 +H 16.41762797 18.28008011 18.87115015 -0.03671711 0.36046889 1.52745887 +H 17.85596007 17.16904991 19.46063009 0.37058469 -0.14719129 1.83826749 +H 15.98888997 15.85797092 15.47027097 -0.66997577 0.78442961 0.47983842 +H 13.60534010 17.34391015 16.11878091 -0.89438351 -0.42278504 -0.36802752 +H 13.23979001 16.54047388 13.45716996 -2.12593191 -1.64131588 -1.80544003 +H 13.57468014 18.22831010 13.80104013 -0.10747739 -0.66118195 0.58720063 +H 14.83746994 17.15089008 13.38260997 0.70274479 -0.41967079 -0.05925575 +H 14.70304986 15.00396009 17.14728997 0.60720970 0.73758549 0.04687689 +H 13.87045000 13.23137988 18.22366997 0.01948506 -0.34287639 -0.47792897 +H 12.58787011 13.19651002 16.95237998 -0.00980338 -1.10168126 -0.01914497 +H 14.32774005 12.49999985 16.53467085 -1.25625373 0.49517922 1.05512372 +C 19.53053014 18.24208012 13.29831988 2.18066548 1.94396563 -2.45324743 +C 19.72748015 17.39299007 14.46537986 -0.66465704 -2.79211658 -1.28781754 +C 19.23332993 15.02808005 15.16326387 0.89039938 -2.14954316 0.49289840 +C 20.50109003 14.64103998 16.02803510 -3.72950654 -0.13881989 1.74289201 +C 18.05440015 15.26959185 16.08536799 0.74375462 -0.10986625 -0.67021310 +C 16.92265009 16.73142797 17.62666011 0.76555542 2.25240707 2.72159489 +C 17.40374087 17.83461997 18.78527002 -0.67892840 -0.53586068 -3.83075396 +C 15.58369999 17.21849006 17.03675988 1.14281214 -2.79238466 -1.29641021 +C 14.00960013 16.60097487 15.40186787 -1.98907165 0.72657079 -2.16225169 +C 13.90069998 17.16256010 13.92030985 0.84895142 1.59814411 1.98230457 +C 13.33660994 15.14208002 15.60680294 1.59103374 0.96224331 0.13803962 +C 13.66862012 13.24107008 17.13165994 0.39468264 -0.21056300 -0.65153046 +N 19.48541988 16.02926004 14.17035991 0.35992753 2.50673743 2.94106394 +N 18.00458987 16.42177506 16.75646516 0.16023477 0.48605500 -0.34080590 +N 15.32348008 16.57901405 15.83312575 2.42723556 0.20669504 0.76264579 +N 13.97083990 14.56240999 16.64582800 -0.36599980 -0.60764080 0.53476618 +O 19.95410010 17.81925992 15.59026108 0.28231773 0.50652336 0.97353220 +O 17.23768500 14.33688999 16.11357708 -1.04428920 -0.07978365 0.77727613 +O 14.71282006 17.79958001 17.66223996 -0.18100434 1.18144581 0.82080929 +O 12.50000009 14.56048994 14.92270196 -0.48673132 0.47958437 -0.34323540 +42 +Lattice="31.75292 0.0 0.0 0.0 34.94414 0.0 0.0 0.0 35.92394" Properties=species:S:1:pos:R:3:forces:R:3 energy=-249.65558495 stress="4.3660167731739754e-06 -3.3084492253751904e-05 -0.0001232813957186411 -3.3084492253751904e-05 -2.2005826038327373e-05 0.00010689640441419179 -0.0001232813957186411 0.00010689640441419179 -1.2877718805869121e-05" free_energy=-249.65558495 dataset=MD22 subset=Ac-Ala3-NHMe index=10 pbc="T T T" +H 13.59747006 22.44413994 16.70080404 -0.09330798 -0.37724616 -0.14350054 +H 12.49999992 21.14546998 15.99373002 0.28232349 0.55543521 -0.02402511 +H 13.28427989 22.42514011 14.96880995 -0.18517715 -0.13645906 0.07063098 +H 13.46873991 19.83446998 14.24749999 -0.54266130 0.14401208 0.31243505 +H 14.49317008 18.10126615 13.88065010 -0.34177108 -1.05077409 -0.96443860 +H 16.88999987 19.89561000 13.55914018 1.06253382 0.82013369 0.18931395 +H 16.51897589 18.53998004 12.50000004 0.30554550 -0.90711528 -0.39292526 +H 15.44427799 19.93492984 12.54953017 0.14452030 0.48554749 -0.70609635 +H 16.84242796 19.55067989 16.12447017 -0.27983334 -0.89474626 -0.28888745 +H 18.03733988 16.96416706 16.87086403 -0.50998778 1.39862477 0.60556807 +H 19.25292008 19.21893000 17.61811215 -0.10409416 -0.58420973 -0.39595479 +H 17.73041012 19.90137997 18.09027415 -0.10039160 -0.70500386 -0.11198951 +H 18.38510008 18.57923000 19.00298004 0.34417868 -0.28511895 0.95291467 +H 17.46847012 15.46220013 17.95809417 -1.68071826 0.91462193 0.80569045 +H 15.00590385 15.83815994 19.68974986 1.03852281 -1.13264807 -0.81190726 +H 14.26138011 13.50463989 18.50591988 0.15774420 -0.02049018 0.07936352 +H 14.75351005 14.83483995 17.30742288 -0.11942704 -0.72594896 0.68773709 +H 15.97585521 13.60912007 17.77062616 -0.99312700 -0.29483533 0.02875492 +H 15.33993504 14.97243984 21.79018994 1.13984248 -1.13025386 -0.87172740 +H 16.45416405 13.90836002 23.42393996 0.12323738 0.37680745 0.81578435 +H 16.35824388 12.50000006 22.45963004 0.32993749 -0.60890330 -0.11316515 +H 17.84609998 13.52895996 22.37574010 0.69359547 -0.06701151 -0.18284873 +C 13.41548010 21.76444986 15.84748007 -1.55306980 0.84473913 0.21849546 +C 14.57302010 20.90910992 15.60302987 -0.53583255 -1.67040183 -1.03982845 +C 15.20063688 18.80094987 14.25916018 0.64581755 -1.23785798 0.74224724 +C 16.12337007 19.31069996 13.11989996 -2.01947065 0.56469883 1.29639622 +C 15.93111154 17.87007397 15.29398986 0.26247732 2.95104468 -0.03467696 +C 17.42705002 17.88339083 17.24525183 1.08803207 -1.08360471 -0.07105392 +C 18.26228010 18.91698992 17.99576114 -0.08247750 1.19545330 -0.04211857 +C 16.38038202 17.27928283 18.23669689 0.25603411 -1.19933970 -0.93560614 +C 15.77200210 15.10396993 19.18810005 -3.70697201 1.48484856 -0.34179625 +C 15.06919186 14.15439997 18.14952709 1.09151412 0.84794267 -0.60247800 +C 16.52253095 14.34015008 20.17890998 2.22606583 -0.40692666 -0.43054658 +C 16.78018303 13.50069994 22.48541984 -1.60249508 0.46927222 -0.65885321 +N 14.22081988 19.68750017 14.91134997 1.70935462 2.02583991 0.32544037 +N 16.85332493 18.50308986 16.09303995 -0.58334046 1.13791560 -0.43736261 +N 16.59560998 15.92953991 18.37208884 2.29461823 0.18543153 -0.17824169 +N 16.08635696 14.30153995 21.44844011 -0.65579991 0.55655271 1.37344810 +O 15.68225311 21.23297011 15.99051985 1.31323542 -0.48487575 0.10485385 +O 15.65425910 16.69976013 15.36012009 -0.23460315 -2.24622254 0.12511565 +O 15.42661003 17.86092804 18.75020016 0.04240734 0.56014893 0.07691417 +O 17.58450990 13.80619000 19.75977998 -0.62698044 -0.26907693 0.96892447 +42 +Lattice="35.11228 0.0 0.0 0.0 33.45241 0.0 0.0 0.0 33.23441" Properties=species:S:1:pos:R:3:forces:R:3 energy=-248.45857117 stress="-5.322200991637389e-05 1.6416542133080666e-05 -8.001956734082437e-05 1.6416542133080666e-05 -0.00012466286638252762 0.00012854212658350132 -8.001956734082437e-05 0.00012854212658350132 6.0169439965903674e-05" free_energy=-248.45857117 dataset=MD22 subset=Ac-Ala3-NHMe index=11 pbc="T T T" +H 18.82769611 20.95240986 14.94520011 -0.56811593 0.42004272 0.22766003 +H 17.67738305 19.95341988 15.98955688 0.86352266 -0.03632144 -0.29643932 +H 17.58264205 19.87759999 14.24431000 -0.05509902 -0.12831484 -0.50362616 +H 18.87284910 18.35977015 13.23567989 -1.40685345 0.03227421 -1.09715319 +H 20.15212007 16.65985817 12.74283984 0.57406161 0.67381805 0.17631245 +H 22.42025995 18.07305991 14.25278012 0.26661447 1.21979860 0.68297639 +H 22.61227988 16.48794088 13.56767004 -1.11289903 1.31178082 -0.42071726 +H 21.92776984 17.82879008 12.50000000 1.28051738 0.72886436 -0.40010752 +H 20.61527984 17.19330000 16.14874007 0.21535621 1.00563935 0.28858409 +H 20.14277002 14.48778014 16.69804704 0.10894567 -2.80646843 0.26041545 +H 20.97170986 15.60098201 18.68060987 0.98858328 0.19343965 0.17612746 +H 19.78281017 16.88853215 18.81524014 -0.44877755 -0.00896622 -0.45084927 +H 19.44028987 15.11507003 19.08063984 -1.06721015 -0.34443687 0.69944793 +H 17.89218383 13.66913008 17.29725215 0.89882677 -2.15454187 0.43279916 +H 15.66120012 15.49263300 16.71659084 0.46219881 0.46059731 0.00185414 +H 14.45511999 13.63727001 15.74110906 0.47568366 0.38176491 -0.10316406 +H 15.97316992 13.81541011 14.82251994 0.29423140 0.43749807 0.27902806 +H 15.68060001 12.50000014 15.97727511 0.57186038 0.50427513 0.26171032 +H 13.80470995 15.61780991 17.96148005 0.18543889 -0.58915604 0.40322352 +H 12.50000012 14.25613993 19.84368993 0.28766884 0.46820527 -0.03046713 +H 14.04792007 14.56176014 20.73441000 0.42102282 -0.33700127 0.52491886 +H 13.28396990 16.00586890 19.99875005 -1.03953492 -1.00570736 1.01670665 +C 18.29116888 20.00107016 15.05745997 1.04011897 -0.50128097 0.23650977 +C 19.54447012 19.03388003 15.02647985 -2.28048445 0.72345657 -0.89232751 +C 20.54171996 17.14885011 13.68547007 -2.53388469 -2.70466153 -1.34344298 +C 21.97019004 17.46237011 13.51527998 1.28966269 -2.15344321 -0.72341800 +C 20.21517997 15.92567311 14.57408010 0.08231461 2.26556463 3.64116218 +C 19.71143006 15.40093693 16.90792300 -0.90681707 4.39294876 1.83565647 +C 19.94121009 15.85377016 18.50039994 1.13030118 -1.01181821 -2.57357233 +C 18.15902066 15.58455587 16.73829590 0.43643653 -2.68854753 0.07571809 +C 16.00616001 14.49996986 17.00839295 -0.98111984 -0.94562771 -1.55282668 +C 15.57411008 13.60198006 15.82170816 -1.66338838 -1.34248867 0.22663464 +C 15.31996986 14.20000009 18.30903986 -1.35309089 2.74590629 2.14492905 +C 13.41051983 14.88701993 19.93579012 0.86667925 1.83203929 -1.87888842 +N 19.58059012 18.22760001 13.89275010 2.16383684 0.46697254 2.69294759 +N 20.45306005 16.23123511 15.93306404 -0.71733088 -1.30312954 -0.46438004 +N 17.40448796 14.50246006 17.23222005 0.72214473 3.36063879 -0.92998756 +N 14.22527992 15.00400000 18.68034001 -0.86213663 -0.72242261 -1.86418968 +O 20.38509005 19.12663988 15.91627202 0.52809215 -0.66316253 0.03224249 +O 19.64375992 14.89547001 14.28426009 -0.19771256 -1.10403377 -1.35572520 +O 17.63265492 16.54940500 16.22948440 -0.22342417 1.46059434 -0.28557670 +O 15.88244014 13.69590004 19.25761008 1.26375984 -2.53458901 0.84929422 +42 +Lattice="33.44896 0.0 0.0 0.0 33.75243 0.0 0.0 0.0 31.72464" Properties=species:S:1:pos:R:3:forces:R:3 energy=-249.06268897 stress="7.144179269252261e-05 8.083690544387702e-05 2.5411730187194107e-05 8.083690544387702e-05 -0.00013096096103014612 -5.5648365381515374e-05 2.5411730187194107e-05 -5.5648365381515374e-05 -2.261915417409142e-05" free_energy=-249.06268897 dataset=MD22 subset=Ac-Ala3-NHMe index=12 pbc="T T T" +H 16.87038905 17.32977610 17.96526993 -1.49945648 -0.14013522 0.71649815 +H 15.11136009 16.93062999 18.70993987 1.46604231 1.26770781 -1.28503840 +H 16.11587985 18.36270712 19.22464011 -0.68888942 0.02026500 -1.63318367 +H 14.90620992 16.76881916 16.36153513 -0.49292856 -3.05316744 0.16271447 +H 14.23656007 17.01720599 14.26933985 0.17966331 0.47368346 -0.48056722 +H 12.50000011 18.46240910 15.04019784 1.12930050 1.01724777 -1.38681817 +H 13.65838008 19.82970991 15.18684912 -0.05187148 0.40104368 0.07339773 +H 13.31865003 19.38855013 13.50482996 -0.57809764 -0.37032380 0.18451038 +H 16.53601786 19.37056987 15.19243900 -0.14856956 0.76193257 1.27505031 +H 17.80726498 18.62267610 12.80046999 0.93134503 -0.43356750 -1.75918287 +H 17.44014425 21.03965015 12.82675004 0.45456155 0.46866880 0.06194870 +H 18.64078998 21.25242985 14.13908990 0.04209389 0.83264359 1.24924894 +H 19.23656011 20.90904005 12.55181004 -0.63926750 -0.70276250 0.36945601 +H 17.69034414 17.52932688 15.70384305 1.68352731 0.51440779 -0.54917059 +H 20.33572003 16.43934008 15.75603611 1.56055689 0.13499535 -1.19964153 +H 20.44024001 18.77516991 17.32529987 0.35820702 -0.36959984 -0.74093776 +H 19.28916998 17.85282199 18.26861999 1.34615994 -0.27736553 -0.79057794 +H 20.94895989 17.14944902 18.02851998 0.41287941 0.16287693 0.23736331 +H 20.46474003 14.64553985 16.56165987 3.29422271 -0.21359520 -1.26343856 +H 18.04859388 13.16711996 16.84603986 -1.18434993 0.18528492 -1.04560106 +H 19.67998997 12.50000015 16.93437997 -0.12192958 0.06829359 0.09580285 +H 18.80642990 13.13814992 18.36533985 0.41180663 0.23175871 -0.21490334 +C 15.84530988 17.76456613 18.28114995 0.68323748 -1.73307313 1.91215925 +C 15.46930008 18.47615815 16.99933998 -0.85967703 -1.84176246 0.45742316 +C 14.59856010 18.01532812 14.59814100 -0.67589064 -1.50452069 0.69220559 +C 13.40891004 18.99585005 14.53045807 -0.27401384 -0.82806783 1.34430864 +C 15.77377994 18.36362789 13.65147013 -1.34534137 -0.22353914 1.70270202 +C 18.08273188 19.25346007 13.61343990 -0.24227368 -1.44086061 2.46016933 +C 18.39688987 20.70128001 13.27063994 -0.34320103 -0.60542750 -1.49498170 +C 19.20206989 18.43866089 14.48961006 -2.11171239 0.73794985 -0.72275843 +C 19.56256003 16.85092498 16.34499485 0.46493244 2.83374455 0.33262975 +C 20.18052990 17.72916557 17.52353985 -2.66156870 -1.09801928 1.30569207 +C 18.81160011 15.63747989 16.71829996 -2.23557988 0.05434949 0.87797656 +C 19.00137011 13.29433996 17.28208012 1.65232177 -0.37633160 1.10770206 +N 14.97722006 17.65268864 15.99637405 0.66252633 3.57307155 0.24563050 +N 16.74864085 19.03962999 14.28009006 1.60787166 0.59829327 -1.53731159 +N 18.73131993 17.72857929 15.55291879 -2.23335729 -0.71884068 0.12373771 +N 19.62363014 14.59538003 16.99832987 -4.09174083 -0.97607813 1.46673181 +O 15.73905992 19.64463994 16.85744994 0.47088143 2.70059434 -0.68484368 +O 15.69635999 17.97036685 12.49999989 0.60295835 -0.08082191 -1.30160071 +O 20.37242993 18.45664013 14.17505993 1.53794296 0.20111961 -0.38847760 +O 17.54901292 15.61248014 16.78300014 1.52667793 -0.25207263 0.02397552 +42 +Lattice="33.32164 0.0 0.0 0.0 32.76371 0.0 0.0 0.0 34.73333" Properties=species:S:1:pos:R:3:forces:R:3 energy=-249.39411513 stress="0.0001614645830188362 -7.202064273187528e-05 0.00012034115184112917 -7.202064273187528e-05 -0.00013679553624404005 -0.00013296933511214548 0.00012034115184112917 -0.00013296933511214548 2.3267877908108344e-05" free_energy=-249.39411513 dataset=MD22 subset=Ac-Ala3-NHMe index=13 pbc="T T T" +H 19.73264003 17.46974188 17.75979593 0.25752883 0.62101866 -0.63955422 +H 20.60071007 18.61892999 16.59981316 0.09456287 -0.43537855 0.34935672 +H 20.82163987 16.85895195 16.68595668 1.73588555 -2.35564979 -1.17050563 +H 18.42971992 19.48649010 16.29129714 0.07327127 0.43653981 -0.74457954 +H 17.14301012 20.26370985 14.29043017 0.03252283 1.42418735 0.36944412 +H 17.49371005 17.44021097 13.05253012 -0.30996018 1.10862044 0.68279974 +H 16.34374594 18.73291003 12.65885006 -0.00627966 0.16577577 -0.63427801 +H 18.15222996 18.95575011 12.49999995 -0.43263291 0.40964144 0.33208391 +H 16.15668991 16.95197894 14.97858983 0.52936134 -1.05962788 -0.60831724 +H 13.61583989 18.02612996 16.20088315 0.61175328 -0.84456625 -0.72993936 +H 13.82270996 17.19686506 13.62601005 0.26886562 0.57424090 -0.48283013 +H 14.17935014 15.61607995 14.27117992 -0.03338073 -0.40405778 -0.26726695 +H 12.50000013 16.28004013 14.28101015 0.70805143 0.14075838 0.90528508 +H 16.23261693 15.70294015 16.58912988 -0.76642829 0.21160824 0.17716340 +H 14.48763995 13.87837009 18.01629011 0.56172222 -0.03196275 0.30022215 +H 16.55582784 13.08048005 16.60647501 -0.15838768 -0.43033896 -1.60930352 +H 17.57709013 13.81073989 17.84188989 1.00581070 0.76659274 -0.14831073 +H 16.64329715 12.50000015 18.27943017 -0.39646658 0.26731579 -0.41655456 +H 13.94033002 15.54235996 19.43893987 -0.25202190 -0.09362403 -0.34918748 +H 15.47584384 16.48251888 21.57984016 2.44335848 1.68434292 0.40559147 +H 13.77775007 16.65707934 21.30472996 0.08786202 -0.11598586 0.44123970 +H 14.53558013 15.26857985 22.23333005 -0.38724962 0.07511644 -0.78316662 +C 20.14044992 17.61843703 16.71057810 -3.90764160 2.91494710 1.01101588 +C 18.83638988 17.63194813 15.78542911 1.11776692 0.31452035 -0.67756750 +C 17.16307008 19.22720989 14.49209988 2.34399699 -3.36472202 1.18534634 +C 17.31971011 18.56551007 13.12012987 0.16204458 -1.55112449 -0.27370408 +C 15.92926205 18.87509994 15.33467003 0.30483663 -1.15888031 -1.26955010 +C 14.19282008 17.13380803 15.78455209 -1.45804846 0.70973836 -0.94097844 +C 13.58875006 16.51821789 14.42728991 -0.41733690 0.05825691 0.84094901 +C 14.17762008 16.10129116 16.87248404 0.11576817 0.07547566 0.18033479 +C 15.49693810 14.35857992 18.03997998 0.24888819 -0.76441359 -0.37835520 +C 16.62748703 13.38973015 17.60707487 -1.08972223 -0.24906074 1.99802194 +C 15.82885496 14.79556001 19.51392010 -0.55514644 -0.58315021 -0.11732423 +C 14.62803002 15.95686512 21.34306999 -2.19020442 -0.51660809 1.76374468 +N 18.41122008 18.92937991 15.42187986 -0.49586299 0.10904878 0.43756061 +N 15.52091602 17.55581215 15.44423006 0.68260457 1.90314982 -0.03251956 +N 15.34971810 15.45339011 17.06412207 1.05008134 -0.57753475 0.62913567 +N 14.70097009 15.36405002 20.08405000 1.65224940 -1.18703261 -1.46168388 +O 18.31803011 16.62578311 15.31251989 -0.11974099 -0.70978053 0.05202035 +O 15.35989286 19.81711001 15.82011312 -1.70517080 1.75894700 1.42945450 +O 13.13500995 15.88979093 17.51556401 0.09876781 -0.32923121 0.23668318 +O 16.92353514 14.48523984 20.03717007 -1.50587865 1.03288751 0.00802375 +42 +Lattice="33.57068 0.0 0.0 0.0 33.67394 0.0 0.0 0.0 34.49085" Properties=species:S:1:pos:R:3:forces:R:3 energy=-248.76233892 stress="4.8392536124566576e-05 5.050292143171935e-06 1.2562666149721913e-05 5.050292143171935e-06 1.619191646114925e-05 -0.0001108261833900304 1.2562666149721913e-05 -0.0001108261833900304 -2.1673278432100313e-05" free_energy=-248.76233892 dataset=MD22 subset=Ac-Ala3-NHMe index=14 pbc="T T T" +H 19.88044994 15.54024011 13.76116002 0.26855925 1.39592510 -0.26808476 +H 21.07067994 16.92729900 13.89241012 1.41697282 -0.11613515 -0.03331376 +H 19.92065016 16.88764187 12.50000002 0.51928755 -0.44642122 -0.46476138 +H 20.41325994 17.59212999 15.90998999 0.69627793 -0.92671257 -0.26492227 +H 20.08037005 19.21105012 16.88194387 -0.96910715 0.05886035 0.95988916 +H 17.73856905 20.64214004 15.71450999 0.49796620 -0.12236587 -0.45470545 +H 19.35978011 21.17394011 16.26136001 -0.40108539 -0.37964572 -0.51038147 +H 19.24098992 20.32954990 14.65572988 -0.47997390 0.44234178 0.29280993 +H 17.16142696 18.26575999 15.38155016 -0.55499128 -0.16253965 0.48890772 +H 15.07534994 18.59615993 17.30903510 -0.16428913 0.99704829 0.95789159 +H 13.49830984 17.90167802 16.01150001 0.74136861 -0.08666419 -0.54330656 +H 14.88303996 17.98507490 14.74085986 -0.69460658 -0.11622604 0.23187840 +H 14.29274991 16.32460316 15.44383994 0.77306515 2.57185117 0.59081540 +H 16.67419889 17.71536786 18.93287983 2.33545755 4.21744715 0.55469447 +H 17.02647417 14.94573007 19.58008994 -0.04653770 0.89680612 0.07832896 +H 17.83622885 15.59406016 21.85192014 -0.56933911 1.60419456 -1.06183435 +H 18.39445990 16.87751713 20.56719013 0.10650369 -0.54033919 0.43797572 +H 17.03720806 17.31948894 21.51812011 0.02711205 -0.43908244 0.77487904 +H 14.53832010 14.47663996 19.12977016 1.13852047 -0.38160456 1.55256350 +H 12.50000006 14.01426006 20.36691004 0.62258328 0.02824684 -0.47521025 +H 13.37288004 12.49999989 20.24143992 0.66065087 -0.68584892 -0.74861311 +H 13.39128013 13.46600993 21.67986012 0.48322548 -0.09217744 -0.16645022 +C 20.11132994 16.64318489 13.54376006 -2.00265308 -0.97669315 -0.11449535 +C 19.16238988 17.60794395 14.21629990 2.06969575 -0.20354911 2.38870036 +C 19.11481989 19.04700011 16.36091991 1.44701457 0.32872116 -0.47404573 +C 18.81674012 20.38108989 15.68024989 0.55061726 0.96077963 -0.15355569 +C 17.92171994 18.66255989 17.17091407 -0.18701911 -0.18941636 1.63106616 +C 15.53610013 17.78524095 16.79514006 0.40128205 -0.97100313 0.09523877 +C 14.48665986 17.50228590 15.66253987 0.50483999 -1.98675950 -0.35102289 +C 15.60839997 16.58299104 17.82888808 -0.90211259 -0.25050095 -0.34976694 +C 16.62101589 15.89609015 20.04467997 -2.05044675 -2.33670171 -1.00348362 +C 17.52609015 16.42432213 21.10169001 1.10328241 0.50201502 -0.06706162 +C 15.30535005 15.26177986 20.81958003 0.38671350 0.31727175 0.53193713 +C 13.48685015 13.51379999 20.57254001 -1.88593201 1.28988571 2.87513392 +N 19.58114014 17.95205491 15.50130998 -0.86831354 0.15349243 -0.84852520 +N 16.91739564 18.26544009 16.39828006 -1.69331612 -1.08165407 -2.02454201 +N 16.29798000 16.85671707 18.94432010 -2.10017088 -5.08177656 0.89508587 +N 14.64402008 14.26275017 20.19302994 -0.46987196 -0.04999080 -4.55677982 +O 18.21472987 18.16668014 13.70915989 -1.84723954 0.44336501 -0.93546346 +O 17.86276009 18.74385013 18.41423092 0.66693530 0.87406132 -0.06962078 +O 14.95978992 15.53534998 17.61446330 0.37843518 0.11934400 -0.06604746 +O 15.08581996 15.55009008 21.99084998 0.09063895 0.42215093 0.66819808 +42 +Lattice="33.08634 0.0 0.0 0.0 33.16839 0.0 0.0 0.0 34.77693" Properties=species:S:1:pos:R:3:forces:R:3 energy=-249.17853623 stress="-6.416851841756697e-06 0.00012630069455074153 1.801260836373328e-05 0.00012630069455074153 0.00019032832962431902 5.0231091226268876e-05 1.801260836373328e-05 5.0231091226268876e-05 -5.5723407045735864e-05" free_energy=-249.17853623 dataset=MD22 subset=Ac-Ala3-NHMe index=15 pbc="T T T" +H 19.18602015 16.27422711 12.49999993 0.25051797 -0.16048428 -0.09987786 +H 20.46295006 15.73196606 13.62160009 -0.24754978 0.24435146 0.08517729 +H 20.58633994 17.32867510 12.84214997 -0.51476076 -0.13722090 0.55717137 +H 20.57262003 17.92506995 15.51990994 -0.72811740 -0.45923628 -0.70483840 +H 19.66244988 19.31008009 16.92244510 -0.16604522 -0.45334509 0.49798339 +H 17.61329506 20.66839001 16.40899016 0.35446038 0.18921696 -0.27223943 +H 18.97220001 20.64122012 15.17534012 0.18717805 0.88638322 -0.72949940 +H 17.45196706 19.64243996 14.98905993 -0.56070308 0.31705684 -1.10441221 +H 16.90960585 17.22291504 15.61349988 0.45717843 -0.16776987 -0.95634761 +H 15.29376992 17.79681011 17.93482413 0.53825367 -1.39591423 -0.41985141 +H 13.80349995 16.02807387 16.49647987 -0.60994775 -0.54510754 -0.29852319 +H 13.90968990 17.78022990 16.26525989 -0.97406619 1.29217186 -0.41388576 +H 14.95178984 16.71824604 15.32833009 0.16634518 -0.48526055 -2.60868159 +H 16.58322399 16.90360693 19.37109013 -0.17457037 -1.10890933 0.11796417 +H 16.69579629 13.88659989 19.87091008 1.01583977 -0.33993380 -0.39956795 +H 17.89607011 14.86238009 22.10906983 -0.22260022 -0.66010854 0.49382682 +H 18.51116999 15.47429211 20.63601993 0.68192298 0.75174507 0.04248130 +H 17.33880814 16.41283847 21.65453014 -0.40322040 1.25082733 0.11962220 +H 14.71168988 13.50786000 19.57008998 -0.08168058 0.03729931 0.91669882 +H 12.50000006 14.17495990 20.46891991 -1.12774364 1.19133123 -0.10600334 +H 12.88882014 12.49999999 20.29273998 -0.86784311 -1.06252084 -0.56033397 +H 12.87721015 13.11352996 21.93936015 0.12633190 0.64970042 -0.89601746 +C 19.86190989 16.60811704 13.29903989 0.71270626 -0.89026293 -0.99300692 +C 18.93156999 17.15533610 14.33153008 3.20024736 2.10545737 0.62735558 +C 18.83102986 18.91308000 16.32978013 0.16519118 -2.25107921 -1.13592249 +C 18.16836010 20.10887012 15.63391011 -0.17675929 -1.37964746 1.30343840 +C 17.75087997 18.18486999 17.23472002 0.19294718 -0.14203448 -3.64317181 +C 15.57220007 16.92284294 17.22656205 -1.02719845 1.80833839 0.45222559 +C 14.41165997 16.86088505 16.19861998 1.48253967 -0.42802831 2.26478715 +C 15.66170987 15.63462413 18.01841396 1.35705152 -1.37614703 2.49278763 +C 16.58210501 14.85348997 20.33082002 -2.47542075 2.56570158 0.94809835 +C 17.62459206 15.47232788 21.26342009 0.74220433 -1.91375313 -1.62574070 +C 15.24249998 14.62177991 21.20877997 -0.78697267 -0.45585592 -0.34681260 +C 13.07408015 13.38002007 20.85883989 0.98649869 -1.22725203 1.55276804 +N 19.55906996 17.92229011 15.32184002 -1.20849875 1.06534881 1.18387853 +N 16.84693403 17.31833088 16.61233017 0.29135717 0.67772942 1.88042884 +N 16.28920984 15.90664008 19.21898001 0.17266529 -0.57609866 0.86426624 +N 14.47720004 13.58467003 20.59131001 1.69100841 1.94526804 0.01854249 +O 17.73197014 17.12347886 14.14944016 -1.94026103 -0.18735600 -0.16017963 +O 17.68134109 18.62655984 18.34571808 -0.72095868 0.31773150 3.38127856 +O 15.31563999 14.44901008 17.76010345 -0.21696822 1.49052117 -0.57617944 +O 14.95325986 15.20985016 22.27693007 0.45944097 -0.98285353 -1.74968759 +42 +Lattice="35.20922 0.0 0.0 0.0 30.89832 0.0 0.0 0.0 32.41178" Properties=species:S:1:pos:R:3:forces:R:3 energy=-248.8453476 stress="0.0001714688233703129 -0.00016937140791912375 -0.0001516346243266815 -0.00016937140791912375 -8.552235017109545e-05 -3.0264828091042888e-06 -0.0001516346243266815 -3.0264828091042888e-06 -0.00016009542685245507" free_energy=-248.8453476 dataset=MD22 subset=Ac-Ala3-NHMe index=16 pbc="T T T" +H 20.73182990 13.73176989 19.54303993 1.33212676 0.64295508 -0.64480067 +H 21.62475015 15.16328411 19.91178000 0.18099521 1.37337753 0.90988516 +H 22.60692015 13.80221991 19.23987991 -1.98040012 1.07523187 -0.46480377 +H 20.27607999 16.46167014 18.62677998 0.20846875 -0.62058065 0.29157776 +H 19.65248985 17.75716007 17.05610901 1.99998617 -0.12461706 0.20598613 +H 22.70921983 16.91830003 16.03241113 -1.30279442 0.75872718 0.14945164 +H 21.68180000 18.39831998 15.66340496 0.10956700 1.54741974 -1.49386752 +H 22.31697996 18.09905987 17.29303004 0.43340490 0.69326811 0.46888328 +H 19.68203989 14.79538214 15.90669102 0.67264759 -0.64115203 0.81343153 +H 18.10560516 16.03440199 13.81398004 -0.57708728 0.66610475 0.07969332 +H 19.76257007 13.50280005 13.52327004 0.68734028 0.24376022 0.61919584 +H 18.56825889 14.02787992 12.50000000 -0.54996334 0.08445614 -0.13372170 +H 19.80614007 15.19036494 12.68483984 0.49498982 -0.56684926 0.54316167 +H 17.54280197 15.41623321 16.60596805 -0.68126488 -1.19486965 -0.65949653 +H 15.24697000 13.48144004 16.26535362 -0.28768226 -0.23161783 -0.37348704 +H 15.59025989 13.40396992 18.92761996 0.88540518 -0.00092825 -0.66606324 +H 16.81086989 12.50000002 17.98506984 -0.09052567 -0.49159316 -0.69253707 +H 17.20523006 14.07174997 18.53004994 -0.01385169 0.43557647 0.15779722 +H 14.28070999 15.27320704 15.35189502 -0.18352695 -0.16238548 -0.09939434 +H 13.29281991 17.52499009 15.10759998 -0.43961250 -0.76416505 0.54030187 +H 12.50000017 16.95371013 16.84629686 0.24855846 0.35027760 -1.69364262 +H 13.98164992 17.89438012 16.78056901 -0.75043014 -1.55287740 -1.43049898 +C 21.59996990 14.41571007 19.16825992 -0.16141880 -3.10730384 0.38716338 +C 21.26765014 14.88790190 17.75953992 1.60569591 -1.03630632 1.35809351 +C 20.52674006 17.04641992 16.73848491 -0.70065019 1.67379200 -1.37249285 +C 21.93057004 17.68676999 16.37870994 -0.34528542 -2.59847477 1.71259476 +C 19.80542990 16.76194990 15.43167889 1.14435200 -0.87194922 0.71243983 +C 18.44325700 15.14955413 14.33408993 0.65651344 -1.37006237 -1.57131251 +C 19.24548993 14.42472991 13.26146000 -0.63222551 0.05986791 -1.72903788 +C 17.27988910 14.31802998 14.82932994 1.44638656 2.95632907 2.94683607 +C 15.78427995 14.17325003 16.90065109 2.43146505 -0.08942004 0.29751702 +C 16.38681005 13.48756996 18.11123010 -1.80916242 -0.07773094 2.21040479 +C 14.98789985 15.43139439 17.24737805 0.08704268 1.27243018 -0.10802826 +C 13.37825015 17.08553008 16.12552110 1.59610676 0.62560409 3.45436760 +N 20.51479991 16.02760096 17.74076994 -0.01502462 0.18921498 0.05073713 +N 19.29132987 15.54126542 15.38312215 -0.79392091 -0.05329973 -0.02343147 +N 17.02258997 14.60730190 16.17159672 -0.78217935 0.67393786 -0.53505250 +N 14.13411993 15.77859912 16.21655996 -0.17442123 1.21565996 0.01440854 +O 21.73946003 14.22981991 16.81935586 -0.86767627 0.99394733 -0.54338410 +O 19.67269008 17.60028992 14.55961013 -0.30381328 1.29969163 -0.86679582 +O 16.68946005 13.55680012 14.13715985 -2.18534563 -2.44995639 -1.80559791 +O 15.22030007 16.12836100 18.26292987 -0.59278963 -0.82549025 -1.01648128 +42 +Lattice="30.66831 0.0 0.0 0.0 34.38484 0.0 0.0 0.0 36.45179" Properties=species:S:1:pos:R:3:forces:R:3 energy=-248.99757303 stress="0.00019984958327510757 -7.094850126026755e-05 -3.147563092939123e-05 -7.094850126026755e-05 -3.185782974071469e-05 -9.672701373124418e-05 -3.147563092939123e-05 -9.672701373124418e-05 0.00014784579735143267" free_energy=-248.99757303 dataset=MD22 subset=Ac-Ala3-NHMe index=17 pbc="T T T" +H 16.00752988 18.08206000 22.78187009 -0.01475244 0.71186488 -0.47896332 +H 14.98382905 17.29105498 23.95178993 0.00277655 0.01900006 -0.19389524 +H 14.07681992 18.08692992 22.69502005 0.46081781 0.87623027 -0.14700998 +H 16.85896988 16.41035504 21.87522987 1.89943965 0.58688054 0.61473065 +H 17.51595991 14.66466009 20.52177017 -1.28659959 -0.55732012 0.69798329 +H 16.02540491 12.49999997 21.03170993 -0.82034433 0.48321438 0.65086329 +H 16.72839004 13.14343007 22.49109999 0.74842108 0.03403235 0.39240582 +H 15.06445083 13.52958008 22.39022987 0.33687093 -0.18292428 -1.36417529 +H 15.54205210 16.40995892 19.26621013 -0.03520039 1.11703068 0.41055321 +H 15.42579988 14.91950987 16.79013991 -0.18905360 0.54193350 1.29122345 +H 13.05700998 15.31170989 16.05949003 0.98782389 0.48573093 -0.15644757 +H 13.08541006 14.34380002 17.41905686 0.38078682 0.39728167 0.42453695 +H 12.59122000 16.06264316 17.56139308 1.16658270 -0.45231479 -0.02544211 +H 15.22156397 16.49546405 15.18255000 0.64487278 0.59064632 -0.07217712 +H 15.94427803 19.12222995 16.05780012 0.29654677 1.58322469 1.08861657 +H 17.17314985 19.51634004 13.58559999 0.03734066 -0.19790220 0.99603823 +H 18.16831013 18.59330996 14.91929007 -1.82831157 -0.00382633 -1.25240012 +H 17.13874000 17.79819217 13.50506013 0.23344234 0.47540040 1.15009529 +H 15.03834934 20.99950983 14.64259984 1.00957862 0.05721744 0.65110580 +H 12.49999987 20.34465983 13.61740017 0.19505951 0.06379629 -0.54997436 +H 12.94162997 21.88484003 14.21608984 0.86245481 0.06849370 0.02757639 +H 13.45513003 21.44220983 12.50000007 -0.10301730 -0.27478291 0.90170341 +C 15.04154467 17.60899715 22.88868987 -1.36099682 -2.89017223 0.37280498 +C 14.90608305 16.27425915 22.01540997 1.44953782 1.06392656 -1.47652689 +C 16.41648996 14.61800984 20.86759996 -0.66152595 -0.90134205 -0.61668407 +C 15.97591085 13.36350990 21.74550014 1.07916799 0.43520383 -0.07722377 +C 15.62073502 14.41669004 19.53648011 -0.27305568 -0.17099621 -2.37294717 +C 14.86282509 15.64809987 17.48071397 -0.14196279 -0.49451522 -2.07153406 +C 13.38456011 15.37484011 17.11797091 -2.12647686 -0.47365735 0.54130779 +C 15.25650591 17.09569613 17.04070186 -0.37713011 -2.45800309 0.74815835 +C 15.88080290 18.55728015 15.17267010 -0.22835741 -0.51545750 -1.72313068 +C 17.17254998 18.63381014 14.28433998 0.79599721 -0.66276782 -0.18234523 +C 14.64378190 19.06750991 14.25259011 1.38602236 -2.59031105 1.10126432 +C 13.32386997 21.08283014 13.56026017 -0.41224121 -1.41320940 -0.66455015 +N 16.14389008 15.92018195 21.42767005 -1.78588728 -0.12781853 0.83559593 +N 15.18994831 15.55988006 18.88541213 0.49389330 -1.40227117 0.20358656 +N 15.65775290 17.22838585 15.77487008 -0.55203686 -0.21684835 -2.68107677 +N 14.53937808 20.35538000 14.06913007 -1.30528213 4.22844445 -0.14950852 +O 13.88943992 15.73139990 21.60827992 -0.62967871 0.09625796 1.11843691 +O 15.48468304 13.30590016 18.97615996 0.25180022 0.62223040 0.98789853 +O 15.24868211 17.94075000 17.89794991 0.30879529 2.63250647 1.43851016 +O 13.93153003 18.25824001 13.68486988 -0.89611804 -1.18410716 -0.38898347 +42 +Lattice="33.3688 0.0 0.0 0.0 31.63783 0.0 0.0 0.0 31.54383" Properties=species:S:1:pos:R:3:forces:R:3 energy=-249.24585721 stress="-0.0001695796995616727 5.610422024203338e-05 -5.820406364027254e-05 5.610422024203338e-05 -4.565452338424236e-05 -6.12754416245193e-05 -5.820406364027254e-05 -6.12754416245193e-05 1.5448109577108617e-06" free_energy=-249.24585721 dataset=MD22 subset=Ac-Ala3-NHMe index=18 pbc="T T T" +H 19.52585009 19.12876005 16.24933812 0.46404463 1.00529617 0.04781080 +H 17.85139002 19.00337997 15.86953085 -0.22143546 0.27228342 -0.58063468 +H 19.11550995 19.13782999 14.47868011 -0.16079808 0.87004690 -0.57399416 +H 18.31473016 17.34476008 13.61814014 0.29981734 -0.56350682 0.93471073 +H 18.37185988 15.53840388 12.81373999 -0.10887196 -0.86458786 -0.47042251 +H 20.47745986 14.04430988 14.46066985 -0.07965103 0.81511215 -0.83481123 +H 20.59804002 14.56930013 12.69644993 -0.40260061 -0.29610627 0.24274341 +H 20.86880014 15.73809268 13.93242015 0.40608457 -0.03724374 0.30652145 +H 18.72867012 15.03101313 16.49575600 1.00258533 0.65406184 -0.15359218 +H 16.75646927 12.70316993 16.54474388 1.05003129 -0.35747542 -0.67496361 +H 18.91692989 13.82364994 18.34650001 -1.19534186 -0.89408489 -0.66257935 +H 17.41060987 14.18456988 19.04383000 -0.50831263 -0.18915064 -0.19575661 +H 17.68032988 12.50000001 18.62809998 0.11448805 -0.90148983 0.45208180 +H 16.50593498 16.22177088 16.45419006 0.75113399 -0.09871713 -0.31153848 +H 13.81535992 15.87662398 17.38006992 -0.93408226 -0.52138891 0.67141942 +H 14.86710011 17.99832995 18.15485011 0.63475843 0.01036297 2.07723305 +H 15.54846999 18.24315012 16.56950011 2.02200271 0.54486804 -0.87117508 +H 13.96165007 18.55102006 16.82366010 -0.41224880 -0.35721643 0.01625194 +H 14.58991016 14.68150590 14.52934013 -0.30569932 0.82723352 0.88461609 +H 13.73033989 14.71481105 12.50000000 0.32903346 -1.14232017 -0.50955460 +H 12.49999986 15.81456796 13.09103012 -0.74892909 0.47981048 -0.78155183 +H 14.16070998 16.48512386 12.58741994 -1.14030204 -1.13126610 0.27873490 +C 18.85112995 18.81681991 15.46252081 0.47938308 -1.59559968 2.21439622 +C 19.13378004 17.32608997 15.51268686 0.04200482 -2.45086190 -2.53945791 +C 18.83135994 15.33069298 13.77558013 -0.66862572 0.57298517 1.42701193 +C 20.25728985 14.86401695 13.70720004 1.16446779 -0.85618530 0.24267623 +C 17.85554010 14.42608010 14.60551501 1.64563607 1.68674353 1.61105529 +C 17.15244013 13.66418990 16.89209003 0.34309120 1.13041713 0.11564200 +C 17.81186001 13.49766988 18.27808996 1.27735310 1.66757015 0.46236077 +C 15.78767190 14.33403015 17.03320987 0.11483384 1.56701180 0.66083296 +C 14.44706000 16.40078500 16.70630002 1.35820017 1.46761135 -1.57002167 +C 14.75785000 17.86117995 17.12979014 -2.29430128 -0.88079503 -0.78832495 +C 13.83563013 16.52997997 15.25875997 0.61185880 -1.34070274 1.51601109 +C 13.55318993 15.60583358 13.04134985 0.62557360 2.54171248 0.45508567 +N 18.73518004 16.70184996 14.32503012 -0.92599547 2.18099274 -0.70577430 +N 18.09405995 14.42960993 16.01107906 -2.50032440 -2.56823457 -1.91215243 +N 15.69912211 15.65207480 16.60764007 -1.03737429 -1.01829353 0.77537178 +N 13.93023001 15.47468908 14.43564991 1.31473470 -2.03687877 -0.80820910 +O 19.73856985 16.61015815 16.32827214 -0.13389866 1.15593430 1.06167286 +O 16.91656109 13.89399001 14.05235989 -1.06269021 -1.05060214 -0.15800259 +O 14.85541002 13.74041999 17.58668012 -0.04207815 -0.06919688 -0.43796692 +O 13.28896009 17.55923009 14.93292199 -1.16755565 1.77185064 -0.91375622 +42 +Lattice="32.87854 0.0 0.0 0.0 32.76143 0.0 0.0 0.0 33.32021" Properties=species:S:1:pos:R:3:forces:R:3 energy=-249.30130652 stress="-3.424521946438329e-05 1.6354950921026447e-05 3.380413825596624e-05 1.6354950921026447e-05 -8.341687069011562e-05 3.5227389581941406e-06 3.380413825596624e-05 3.5227389581941406e-06 -1.7322684427976395e-06" free_energy=-249.30130652 dataset=MD22 subset=Ac-Ala3-NHMe index=19 pbc="T T T" +H 19.53904001 17.01881986 20.03286995 -0.01357322 0.18149499 0.24230501 +H 19.66176015 16.92431296 18.19451000 -0.87237404 -0.05280971 1.45893944 +H 20.14763001 15.66464515 19.06218993 2.12564540 -2.34809322 0.62193648 +H 19.04412987 13.99126993 18.63298997 -1.15983589 0.76196631 0.35451139 +H 17.45776004 12.50000011 18.53829993 0.17121077 -0.90866552 -0.60508429 +H 16.55921387 13.13441996 20.82020985 0.41415126 -0.20033404 -0.70254200 +H 15.81199184 14.50797993 20.17646007 -0.41137311 0.69184902 -0.39985291 +H 15.25568004 12.87063016 19.66769011 -0.39122263 0.16197318 0.21199915 +H 15.31173992 15.41272810 18.06269991 -0.29544403 -0.26545765 -0.42165968 +H 14.33485998 14.23610003 15.44855984 -0.09907190 -0.42428946 -0.34369969 +H 12.55552994 15.11369913 17.16276403 -0.15529316 -0.81019805 0.25694516 +H 13.48717001 16.55211396 17.30250899 0.15559817 -0.22968828 -0.00072082 +H 12.50000006 16.33330888 16.01242309 -0.75319462 0.57722293 -2.12008149 +H 16.41289385 16.78732694 16.48553042 0.96665017 -0.64769010 2.21839156 +H 16.12212393 18.28053984 14.07226990 -0.25556495 0.23888209 -0.64807838 +H 15.67447998 19.98550003 15.90876592 -0.58547873 -1.01032882 0.40253485 +H 17.09341288 19.16817016 16.86387108 -0.58151725 1.07888499 -1.22138798 +H 17.13126693 20.26142989 15.37234986 2.36393335 1.76942901 -0.97446567 +H 17.48063989 16.68131291 12.94064993 0.76651463 -0.12141944 0.88777044 +H 19.38402000 15.61547909 12.50000015 0.40567831 -0.30638841 -0.94581901 +H 20.37853994 16.88919893 13.44819003 -1.26108787 -0.89243952 -0.34573168 +H 19.77589997 15.39990888 14.15939992 -0.04078268 -0.72170110 1.01457114 +C 19.40816994 16.35773810 19.18565996 -1.09072888 2.83507676 -2.37904740 +C 18.04326996 15.77078104 19.02270015 -1.02012742 -0.66058115 -0.61285677 +C 16.99905213 13.46050004 18.58986995 -1.24861712 2.63021544 2.01730527 +C 16.11370505 13.51958004 19.87457996 -0.00191495 -1.30346463 0.07390522 +C 16.22494894 13.81719011 17.29020816 1.69860225 -1.13172031 -1.49156345 +C 14.45477985 15.12974306 16.03715602 1.26831861 1.39081470 1.05219295 +C 13.17864995 15.77067293 16.57450771 0.94733761 0.09758636 2.31702196 +C 15.14174012 16.22508707 15.11451007 0.13245375 -0.90786791 1.15226660 +C 16.69447882 18.17209001 14.98213988 -2.29239331 0.68890128 1.12498056 +C 16.65180412 19.48979010 15.85189798 -0.07804116 -2.72630901 1.02530608 +C 18.03745999 17.58154001 14.69382010 1.98553248 0.94055587 1.81914253 +C 19.50540987 16.12898600 13.43022011 1.00943135 1.69101457 -0.24136678 +N 18.09775989 14.41504001 18.80075989 1.84571839 -0.84910444 -0.51812387 +N 15.30806016 14.77106011 17.24925696 -1.92431262 1.74356317 0.65263906 +N 15.87632199 17.19586000 15.78283485 -0.53749433 0.03578558 -2.41090558 +N 18.22990992 16.75891098 13.66578999 -1.48485624 -0.26337501 -1.51188741 +O 16.94977312 16.38863901 18.98924999 0.93311934 -0.09321286 0.39146619 +O 16.59371201 13.27138993 16.23830213 0.10151047 -0.87129037 -0.20683932 +O 14.93306003 16.18794707 13.91731993 -0.27503958 0.37676725 -1.14245083 +O 19.00019987 17.82150012 15.46953991 -0.46206660 -0.14555448 -0.05196603 +42 +Lattice="33.56901 0.0 0.0 0.0 34.48661 0.0 0.0 0.0 33.79682" Properties=species:S:1:pos:R:3:forces:R:3 energy=-248.89930074 stress="0.00025299648287066057 2.9894538079131607e-05 3.150177036961043e-05 2.9894538079131607e-05 0.00013797951931767446 6.895731005289176e-05 3.150177036961043e-05 6.895731005289176e-05 7.204030972713094e-05" free_energy=-248.89930074 dataset=MD22 subset=Ac-Ala3-NHMe index=20 pbc="T T T" +H 14.34035008 21.98660989 13.77400011 0.50228713 -0.39181576 0.28742152 +H 15.43908996 21.38256002 12.49999992 -0.02529267 -0.37446052 1.56805700 +H 16.15714284 21.92675010 14.09102983 -0.44636219 0.07997276 -0.32893564 +H 13.57951988 20.38816000 15.21390991 -0.05922705 -1.03229380 -1.04010900 +H 12.49999994 18.43145010 15.26220996 1.31061900 -0.65604742 0.40599959 +H 15.11366997 16.86345603 14.69343010 -0.04769550 -0.03563666 -0.75010352 +H 13.47059986 16.24091995 14.89568987 0.01891199 -0.13270113 0.53781438 +H 13.70257985 17.01907410 13.47661987 0.46225012 0.49498367 -1.04134936 +H 14.50653984 16.31484993 17.07528295 -0.09568041 -0.96574384 -1.06806011 +H 15.37321984 18.51501012 18.88455989 -0.11331415 -0.85466051 -0.56245158 +H 14.86960984 16.93282584 20.61097006 0.79047242 -0.73444117 2.02425875 +H 13.36481015 17.42459042 19.91936005 0.70348612 0.04339783 -0.56714683 +H 13.92492016 15.78182006 19.39992016 1.05451715 1.58054618 1.10338790 +H 17.73990991 18.16232591 19.54616001 -0.24178383 0.44006055 0.24604753 +H 19.19802988 16.55157396 17.90564784 0.45850109 -0.53745571 1.46904681 +H 21.06901006 17.68021517 19.84419998 0.98793506 -0.66093000 0.52449574 +H 20.20016989 18.59186009 18.66079993 0.15760355 1.00632901 -1.55888179 +H 19.46444999 18.33218695 20.17487009 0.65282171 0.68889073 0.84754805 +H 18.44871989 14.44255015 18.49075495 -0.32001083 -0.86385329 0.59363271 +H 19.64342014 12.54886005 20.34319008 -0.78312087 0.33140639 0.59061639 +H 18.31760001 13.50140987 21.29682008 0.29687088 0.01076101 0.61766119 +H 17.85683010 12.50000011 19.86149009 1.09162297 0.58889093 0.69261643 +C 15.28088996 21.40254984 13.64549987 0.84417741 0.25948175 -0.66592297 +C 15.27200995 19.98230985 14.27544995 -3.52547638 1.30865021 -1.63549509 +C 13.65363992 18.34393792 15.22739011 -1.61705545 -0.20429168 0.42266204 +C 14.05623004 17.07633187 14.48836012 -0.30458261 -0.39451152 1.12406816 +C 14.18306014 18.37693988 16.69544185 -1.19748609 2.61277719 0.58129878 +C 15.23015007 17.41684335 18.65607987 0.55420606 0.70842750 -0.52361630 +C 14.30879991 16.84825502 19.73561012 -1.74205167 -1.44193491 -2.07068858 +C 16.64170713 16.71019098 18.51682784 1.83096124 -0.66178296 1.68533654 +C 19.19784995 16.70090201 19.05153984 -0.94960227 1.23312203 -2.37960537 +C 20.11817994 17.88545189 19.42916016 -2.25642514 -0.94536695 0.79085711 +C 19.36590010 15.48790000 19.91251991 0.18331138 -2.39229237 1.56966943 +C 18.68411015 13.13245005 20.35129017 -0.51294789 -0.31408647 -3.03525733 +N 13.92020002 19.61384008 14.56590996 0.80835352 1.77109507 1.30225863 +N 14.64147014 17.26589994 17.31089309 0.44930497 1.87386761 1.40413066 +N 17.76876012 17.19795994 19.25887015 -1.39601294 -0.34129297 -1.10322366 +N 18.86733014 14.29986008 19.42351000 0.22931130 1.12026565 -0.02622236 +O 16.15526196 19.18258985 14.26775002 2.49086348 -1.25068137 0.19534300 +O 14.11018987 19.51187007 17.30591583 0.52075920 -2.29217956 -1.21077241 +O 16.79416213 15.63750015 17.90872301 -0.74087080 0.52132071 -0.34196604 +O 19.83614017 15.50918996 21.07184006 -0.02414901 0.80421379 -0.67442038 +42 +Lattice="33.32824 0.0 0.0 0.0 33.06801 0.0 0.0 0.0 31.79614" Properties=species:S:1:pos:R:3:forces:R:3 energy=-249.1756237 stress="-6.661171347433009e-05 0.00012401559692013701 -2.8451657206955546e-05 0.00012401559692013701 -0.00011790656382545063 -1.3844228977030394e-06 -2.8451657206955546e-05 -1.3844228977030394e-06 0.00020558332690907282" free_energy=-249.1756237 dataset=MD22 subset=Ac-Ala3-NHMe index=21 pbc="T T T" +H 16.43592054 13.10718994 18.22779989 0.10215117 0.19478191 0.05805106 +H 17.15958395 12.50000010 16.67938892 0.86721208 -0.44835088 0.55115341 +H 16.01388704 13.51064016 16.51725404 -1.77568567 0.87370227 -0.37279467 +H 17.79077015 14.99462002 19.09556011 0.09436060 -0.12065158 -1.59698044 +H 19.17050997 16.82114610 19.29614002 -0.66466095 -0.64248330 -0.96272637 +H 20.68972013 17.38091113 17.50441004 0.70010084 0.72929436 0.01967612 +H 20.82823996 15.71558994 17.89932986 1.46278442 -1.80614873 1.12074272 +H 20.10307011 16.17643003 16.37896372 -0.14486703 -0.02180001 0.54759188 +H 18.22942012 17.14047792 15.81884006 -0.67135543 0.99291698 0.36602036 +H 16.86535091 19.49655016 16.82115805 -0.45615245 1.20576937 0.22852271 +H 18.84108997 20.34082010 15.53752912 -1.25400839 -0.21330900 -1.00309493 +H 18.34385996 19.25036015 14.05496986 -0.28098482 0.89177669 1.33177116 +H 17.22474299 20.56800990 14.49891997 0.33838074 1.16545907 -0.22110551 +H 16.19872112 16.70520999 15.36058010 0.02367861 0.35708344 -0.69634913 +H 13.49914002 17.34566393 14.53138001 -0.37659805 0.36337188 0.08298867 +H 15.09046016 15.11127999 13.40540016 1.50990924 -1.09094946 -0.25516039 +H 13.38858991 15.22778984 13.29958992 0.07783561 0.16756274 0.00972069 +H 14.37253987 16.48958805 12.49999998 0.19431525 -0.38734610 0.40870891 +H 14.47140010 17.43104587 16.95772692 -0.56222924 -0.93015147 0.19188203 +H 14.19920003 16.19225307 19.16806008 -0.45575924 0.29132729 -0.33893418 +H 12.50000004 16.63497288 18.45760999 0.78977376 -0.88524918 0.30564498 +H 13.37603016 14.95287001 18.16275007 -0.72810906 0.48927924 0.53783794 +C 16.78388503 13.36993016 17.22738903 1.84724084 0.22996432 -0.64552025 +C 17.75411009 14.57929012 16.98213014 -1.48698757 0.24051909 0.42248937 +C 18.89161992 16.58069207 18.21704007 0.37008790 -0.29710394 -0.17904015 +C 20.21802988 16.41852093 17.45869991 -1.64942870 1.39534979 -1.48801604 +C 18.18985017 17.90175014 17.74035997 0.29678630 -2.53254216 -2.90653964 +C 17.08161786 19.01768999 15.88183012 1.00096962 -0.01033799 -1.23306194 +C 17.96801007 19.91192008 14.93174015 -0.12269980 -1.59189955 -0.07658522 +C 15.68300694 18.63103997 15.31287985 0.22719225 0.22038933 0.90411282 +C 14.27894984 16.58856490 14.62586987 -0.26757918 1.75169628 1.00935680 +C 14.31771992 15.82002401 13.38880989 -1.48841499 -0.08240908 -1.73228614 +C 13.91076011 15.80513513 15.87106109 -0.18706990 1.25947565 0.34740078 +C 13.46039994 16.04747305 18.35082011 0.76400375 0.00429221 -2.10726999 +N 18.08575008 15.29871014 18.13477010 0.21855504 0.58988659 0.66414046 +N 17.88054010 17.96760012 16.37205760 1.39508008 -3.35966830 1.13529833 +N 15.50060315 17.32146609 14.90492997 1.61377775 0.25495131 0.56393437 +N 14.07233009 16.46945591 17.01174602 0.81003261 2.54588534 2.83094322 +O 17.96756014 14.94751993 15.79382699 0.28732556 -0.15629941 1.68137383 +O 18.01286988 18.82865010 18.47031000 -0.56158719 2.15324706 2.35972285 +O 14.84138989 19.52793005 15.44466690 -0.61592642 -0.47262188 -0.94110141 +O 13.38013987 14.72828994 15.88690097 -1.24144992 -3.31866020 -0.92251910 +42 +Lattice="35.55686 0.0 0.0 0.0 34.12661 0.0 0.0 0.0 32.39974" Properties=species:S:1:pos:R:3:forces:R:3 energy=-248.35369171 stress="-3.653383106462566e-05 -0.0001929581957360191 5.7727568109075236e-05 -0.0001929581957360191 -7.52779303069456e-05 7.279122569006595e-05 5.7727568109075236e-05 7.279122569006595e-05 -1.485642075348401e-05" free_energy=-248.35369171 dataset=MD22 subset=Ac-Ala3-NHMe index=22 pbc="T T T" +H 12.49999991 20.86934002 14.21298996 1.04988768 0.15819999 -0.64859592 +H 13.02178012 20.55306006 12.50000016 0.43539844 0.17905599 0.82762054 +H 14.06683997 21.62660984 13.51641013 -0.22759481 0.79523529 -0.07922520 +H 12.99532013 19.03704001 15.34808991 -1.45672850 0.59259323 1.44320851 +H 13.79862995 16.90477495 15.81175805 0.10555380 -0.00154345 -1.21415196 +H 15.77958014 17.13603700 13.47409996 2.63646363 1.73032270 -1.28140041 +H 15.44695993 15.72972991 14.42262989 0.35696394 -0.14900511 0.38902456 +H 14.38918993 16.37298989 13.29672985 -1.11097907 -0.10088385 -0.25171945 +H 17.05434690 17.12206795 15.62687995 -0.10075795 0.04496835 -0.11746511 +H 17.70302990 18.95225996 17.48107787 0.49441882 -0.86960124 0.40924568 +H 16.06307996 17.72987107 19.08072010 1.32514881 -0.57881233 -0.32178386 +H 17.12305591 16.19091009 18.55985993 -0.77783761 0.90114409 1.10775540 +H 17.89103964 17.48991254 19.56034997 -0.89663349 -0.01380795 0.25417031 +H 19.52549000 17.04682492 18.87964990 0.98847938 -0.43988805 -0.34596587 +H 21.62618005 16.92152702 16.92624301 0.77421425 0.22239565 -1.96630794 +H 22.78631008 18.26213698 18.82635006 2.10825424 -0.11901325 -0.23045405 +H 21.51348009 18.92800003 17.82921016 -0.04452268 1.16354013 0.49927670 +H 21.38256009 18.43205985 19.59195009 -1.11659656 -0.07065818 0.33306096 +H 20.71816985 14.70895010 17.82713009 -0.90376684 -0.17925064 -0.55704161 +H 20.80848996 12.99290000 19.80458991 0.51384276 0.27911333 -0.93501339 +H 22.05154996 12.50000016 18.50374002 -0.43893658 0.67473460 0.20125309 +H 22.47268008 13.54654999 19.89973984 0.20456807 -0.14320012 -0.04145980 +C 13.41319003 20.76473991 13.54043001 -0.86255777 -0.13740791 -0.23423646 +C 14.33090015 19.63571016 13.97497013 -2.88662003 0.91107526 -0.09328589 +C 14.48108983 17.47813886 15.10831984 -2.32994763 2.91837683 4.00971017 +C 15.08174014 16.68987013 14.06076011 -1.18254722 -2.46512568 -0.09059621 +C 15.33175002 18.03927213 16.35052296 1.47137210 -0.71262626 0.21907634 +C 17.62116485 17.81593189 17.52062110 -0.91903729 1.89957310 -2.45339955 +C 17.08612016 17.30805115 18.80645986 0.57501653 -1.50299568 0.67150232 +C 18.93633986 17.15690985 17.00883708 2.35903310 -2.56014494 -1.46038865 +C 21.36193000 16.96513400 17.93604992 1.15421048 -1.88848087 1.82228545 +C 21.76516008 18.21062900 18.60801016 -0.47232302 1.31221121 -1.01494564 +C 22.15327992 15.75103993 18.66328995 -2.78291400 0.63947446 -0.47467632 +C 21.68540995 13.32678008 19.16751997 -0.01762572 0.51707666 0.55874738 +N 13.61600992 18.70979995 14.67607005 3.26443348 -3.51979716 -1.13554427 +N 16.61823988 17.55267888 16.44317099 0.01252625 -0.23013683 -0.52810825 +N 19.96022986 16.75223310 17.97462991 -4.65982235 1.73784434 0.84770284 +N 21.43959009 14.63647986 18.50571997 0.27681196 -2.74116976 0.22068408 +O 15.48235999 19.54734989 13.62929990 1.90394328 -0.31536746 -0.48121568 +O 14.82468999 18.70236990 17.27113112 -0.24379279 -0.01576821 -0.74131023 +O 19.08718984 16.72402097 15.82534099 -0.70165810 1.62037318 1.88704099 +O 23.05686009 15.90519016 19.44125015 2.12265901 0.45737653 0.99692642 +60 +Lattice="31.59256 0.0 0.0 0.0 40.83871 0.0 0.0 0.0 35.783267" Properties=species:S:1:pos:R:3:forces:R:3 energy=-404.04218491 stress="0.0003649442904166487 -2.1830739224328095e-05 0.0001527152292846639 -2.1830739224328095e-05 0.0001239345696486648 -4.5156269952232225e-05 0.0001527152292846639 -4.5156269952232225e-05 0.00016193485576543497" free_energy=-404.04218491 dataset=MD22 subset=AT-AT index=23 pbc="T T T" +H 18.44180812 17.85738998 20.25991002 0.12705479 -0.43797940 -0.31316546 +H 19.09255988 22.55940999 20.18749006 -0.82396204 0.11663276 -0.54674956 +H 17.18881402 24.08635017 19.10702004 -0.04426329 -0.44949845 -0.05253599 +H 14.44591005 20.11554644 17.55417010 0.42663482 -0.49286879 0.25564957 +H 14.61540002 18.35269003 17.89292993 0.92323808 0.81818290 -0.09100119 +H 16.50823003 16.96029993 19.15289991 0.04794983 -0.17302311 -1.15053232 +H 18.02247091 13.10974987 18.85176010 -1.14891830 0.64383783 0.02524217 +H 16.01651016 12.50000016 17.73696999 -0.26773113 -1.57739241 -0.45007576 +H 12.85569001 14.39551010 17.92628995 -0.08268054 0.14413445 -0.01013085 +H 13.48769001 12.90625997 17.21979014 0.00375393 0.22010783 -0.26079106 +H 13.51312012 14.47634992 16.27885983 0.00982706 -0.20005204 0.25594783 +H 12.50000012 22.28228994 18.67778007 0.82535155 0.41758179 -0.74114078 +H 13.56436010 20.51333917 14.30233994 0.21301105 0.28068047 0.72607706 +H 14.56034999 22.11519019 12.50000012 -0.16071178 0.01252872 2.01107249 +H 13.80328989 26.11348980 15.37566011 0.02231399 0.80113481 0.62648552 +H 13.48815000 26.37372999 17.12065009 0.26872326 0.75662383 0.91758871 +H 13.75135994 24.43483015 19.75303003 0.46390378 0.14510340 -0.39635282 +H 16.12409009 23.26405008 22.87251398 -0.04348322 1.41633031 -1.24628189 +H 16.83399987 25.59789006 23.28326688 0.06315513 -0.43100981 -0.98458793 +H 16.99077005 27.94543020 22.42539991 -1.16930904 0.27216729 -1.17440245 +H 15.25259984 28.33870984 21.61443013 1.81828019 -0.36170971 0.12977013 +H 16.76292009 28.21144989 20.62014017 0.17126399 0.01401233 -0.31691752 +C 18.03728245 18.71222015 19.73023000 -1.13591658 0.93594908 0.63629587 +C 17.96828714 20.91996898 19.50490993 -0.76676570 0.54264869 -0.11282287 +C 16.73851989 20.91352504 18.80048017 0.67969853 -1.53895482 0.40793936 +C 16.23632013 19.59180714 18.51418004 -2.75413069 -0.12234118 -0.43121340 +C 17.21100210 22.98873020 19.09915988 -0.23613529 -0.63195878 0.37060217 +C 17.45769198 15.11076988 19.20264008 -1.97902303 -0.52383252 -0.07806110 +C 15.99448003 13.48724004 18.08844004 2.48715774 -0.30998535 1.81475178 +C 14.96681007 14.31384983 17.87607995 -0.72157525 0.70146273 -0.26037760 +C 15.19522997 15.70198985 18.17017009 -0.37408321 2.00225859 -1.23820356 +C 13.63952986 14.00009011 17.27069005 0.02948114 -0.80743197 -0.23721201 +C 13.00061993 22.63341014 17.72104000 -1.92768728 -1.73176184 2.19201213 +C 13.69576998 22.15712011 15.73349994 -0.56309968 0.00895120 -1.75361291 +C 13.95053997 23.49742003 15.39217015 0.98979119 0.62383127 0.09467038 +C 13.61001008 24.42957992 16.41106003 -1.00591616 1.25903110 0.57612325 +C 14.37691000 22.34912004 13.61640012 -0.16713268 0.38322145 -0.61704886 +C 14.87978994 23.67474988 21.28432985 -2.28369075 -0.83133610 -2.12470569 +C 16.38313013 25.34163982 22.28960992 -1.17313434 0.89169496 -0.08865164 +C 15.96422005 26.35200012 21.41118010 1.45498019 -1.58807577 1.54855081 +C 15.22182995 25.93408984 20.26257015 -1.17202975 -1.20509542 -1.64705302 +C 16.29278994 27.81351995 21.51348017 -0.84464993 0.02912090 1.90764225 +N 16.84233999 18.51817992 19.06094013 2.34468701 0.90548302 0.84243410 +N 18.62342711 19.88570700 20.04527984 0.12461851 -0.64580155 -0.65639330 +N 18.24055593 22.26383003 19.67511983 1.18781486 -0.06132272 0.47766663 +N 16.26485990 22.17223983 18.63750994 0.03338941 1.26945147 -0.99155204 +N 15.05229006 19.32119310 17.83948010 0.46830427 0.86633211 0.49189864 +N 16.40382009 15.95053015 18.76024010 0.85399453 0.60144631 1.72476701 +N 17.19508609 13.75207989 18.88899009 -0.83052690 0.67043864 -1.70256630 +N 13.13794994 23.91028999 17.57487000 0.65103037 2.14381552 -0.03579159 +N 13.15370989 21.68258982 16.81700009 0.11189192 -1.34545760 0.81324271 +N 13.88858001 21.44567017 14.57958011 0.80295744 -0.08532769 -2.22561039 +N 14.47140998 23.58447999 14.09363010 -0.65825168 -0.19823904 -0.01595402 +N 13.46631006 25.82908984 16.29704989 0.68937520 -3.36912811 -2.40374240 +N 14.56341004 24.66084014 20.34175995 1.30476751 1.18106181 1.35733011 +N 15.98682010 23.99033019 22.10147009 -0.61306609 -0.84028069 1.34275439 +O 14.44235999 16.66605988 17.74211992 1.02889472 -2.33717695 1.28406224 +O 18.38637897 15.52453013 19.87887011 0.48993741 -0.20979059 -0.16275010 +O 15.13192006 26.60567998 19.22757995 -0.35876715 0.32532888 0.00151271 +O 14.15226004 22.64229011 21.18685015 2.18940807 1.10624594 1.68589838 +60 +Lattice="42.11932 0.0 0.0 0.0 33.82055 0.0 0.0 0.0 36.713264" Properties=species:S:1:pos:R:3:forces:R:3 energy=-403.85403111 stress="-0.00027933708692898685 6.800954313363552e-06 9.363123768782435e-05 6.800954313363552e-06 0.00010299747721796242 -1.0405575629780156e-05 9.363123768782435e-05 -1.0405575629780156e-05 -0.00020235711580794026" free_energy=-403.85403111 dataset=MD22 subset=AT-AT index=24 pbc="T T T" +H 16.05492994 17.74080489 17.02996994 0.23029955 0.27910664 -0.04365208 +H 12.49999994 14.19700007 17.33356991 0.18452183 0.26845983 -0.08102051 +H 12.52089997 12.49999986 15.42147006 0.16462886 0.79303533 0.14765522 +H 16.36941005 14.44711014 13.01619983 -0.59470253 -2.24267567 -1.46140881 +H 17.59594992 15.63139994 13.41008983 -1.27748363 -0.14877201 -0.08920355 +H 17.77885981 16.77873200 15.27157017 -2.67714167 0.06421241 0.16028929 +H 21.00741983 18.53174005 17.20647997 -0.82695402 0.03820082 0.32288690 +H 22.44713400 17.91993713 15.62292014 -1.31106931 -0.69815323 -0.38686111 +H 21.39907980 16.73240698 12.49999996 0.84052880 -0.11312513 0.09427411 +H 21.83847992 15.18801997 13.19299990 0.08677259 0.96981918 0.34811595 +H 22.97814280 16.52903691 13.43137985 0.20788808 0.56091887 0.40861593 +H 24.20344984 21.08830003 17.90552988 -1.34815242 0.08797691 -1.26532782 +H 28.99326017 21.32055014 18.86569004 -0.77438851 0.16931968 1.07663980 +H 29.61932006 21.08361013 21.25906003 0.87232538 -0.01306688 0.96987632 +H 25.28833991 20.25913006 22.85804089 3.01782479 0.36329932 3.99117852 +H 23.72974901 19.95335001 22.36320190 -2.71726299 -0.22073745 0.69778146 +H 22.51090897 20.49771002 20.45826004 0.70937236 0.56081709 0.15712632 +H 19.35784994 18.68291994 19.19902005 -2.09359385 -2.38806579 -3.39201478 +H 18.33331980 18.35931985 21.27415983 0.57136310 0.74084639 0.27890573 +H 19.35361020 18.75591010 24.21326404 -0.50770540 1.01000336 -1.00875059 +H 18.09247016 19.75342997 23.34329662 -2.35861253 -0.11131831 -0.11965919 +H 19.42087013 20.50063009 24.08601697 0.19927769 0.77279659 0.61552756 +C 15.62816014 16.92881610 16.45464005 -2.36696422 -1.73189303 0.93682687 +C 14.11307008 15.20001984 16.27678998 0.93941621 3.06144968 1.21929346 +C 14.63908015 14.81515010 15.05997988 2.04583132 -0.47913832 -2.38420746 +C 15.79740989 15.52347011 14.51346990 -1.54585781 0.53065948 3.90461115 +C 13.14934002 13.42172010 15.42969016 -2.91262761 -2.45640458 2.66192075 +C 19.22620979 17.60675985 16.55290016 -0.22076233 -0.95697011 -1.46263422 +C 21.39035015 17.50128911 15.51543986 1.19659878 0.13627806 1.45916034 +C 20.97419990 16.68813385 14.52761002 2.18667755 -0.37889199 -1.25914462 +C 19.58588014 16.39145390 14.36480982 -1.40943414 1.47113192 -0.18251173 +C 21.92004988 16.30721198 13.39621993 -2.13615475 -1.37736980 -1.06810653 +C 24.84366982 20.93157999 18.71537015 0.77386607 -0.67198547 2.07267192 +C 26.92770008 20.99887984 19.52426983 1.27305989 1.31985776 -0.51784116 +C 26.50378007 20.63326989 20.76110995 1.39024036 -0.36487724 2.31351432 +C 25.13928005 20.46868996 20.97326012 -1.29038483 -1.70039362 -0.74088782 +C 28.58275011 21.01410992 21.04327011 0.97344970 -0.02515441 -3.32123059 +C 20.83570989 19.93700014 19.60413990 -1.92074809 0.42441805 2.12091162 +C 19.22752012 19.03255983 21.19263986 -1.28201714 -0.43254097 0.68599587 +C 19.81405987 19.66028987 22.25182010 0.27931365 -0.55013375 -0.78652929 +C 21.18122984 20.11870003 22.09644002 -0.26768319 -0.24836909 -2.17070857 +C 19.10745016 19.65013999 23.51280911 2.14892409 -1.50255989 2.67588081 +N 16.22546980 16.51356198 15.36598016 0.63267237 0.34102982 -1.97115046 +N 14.53125006 16.34302016 17.01118009 -0.49682387 -1.53233951 -0.75119472 +N 13.11457010 14.29617004 16.53007993 -0.21146090 -0.49367421 -0.57579043 +N 14.05225020 13.62043004 14.57877986 2.00625074 1.98848763 -1.59096750 +N 16.55032980 15.27410004 13.47571993 1.69616034 1.39729749 -0.20390865 +N 18.76566999 16.86013299 15.42114000 4.64027509 0.25077468 0.32674553 +N 20.59094989 17.81126291 16.59772008 0.81925067 0.48670948 -0.86130399 +N 24.31386016 20.42841983 19.86752012 0.33704312 1.06120865 0.41876844 +N 26.10321986 21.27239001 18.51539007 0.77426588 0.01427146 -1.36171601 +N 28.31093013 21.28936015 19.65934013 -0.75497714 -0.50204897 0.09259264 +N 27.59623014 20.56086990 21.71297989 -2.33066073 0.36539743 0.05309236 +N 24.66094020 20.13559001 22.18547996 0.29090613 0.20613874 -4.31553972 +N 21.51263012 20.47627016 20.73274015 -1.05559225 -1.52988579 -0.77244843 +N 19.63391007 19.18575001 19.94460990 4.29231138 3.09281073 0.98743597 +O 19.07381999 16.01600013 13.25439989 0.74789622 -0.21005402 1.55863497 +O 18.46285019 18.04379001 17.39828988 -0.58328862 0.30310429 0.94852658 +O 22.07137912 20.11681995 22.93913792 0.01116376 0.33883424 1.07156231 +O 21.10911019 20.16859008 18.43628987 0.73212812 -0.38807278 -0.63129870 +60 +Lattice="34.49642 0.0 0.0 0.0 41.21903 0.0 0.0 0.0 36.02132" Properties=species:S:1:pos:R:3:forces:R:3 energy=-403.32074828 stress="7.470023494678123e-05 3.5740310560397365e-05 -3.20591371345518e-05 3.5740310560397365e-05 -4.161697227032712e-05 0.00011036641510329048 -3.20591371345518e-05 0.00011036641510329048 -2.9516333833648713e-05" free_energy=-403.32074828 dataset=MD22 subset=AT-AT index=25 pbc="T T T" +H 18.02907993 16.40061017 15.94933996 -0.85194686 -0.45502918 -0.56611220 +H 15.03909997 12.50000019 17.18542993 -0.02232271 0.83189344 -0.06165410 +H 12.49999994 13.00888003 16.80520004 0.98919329 -0.14460786 -0.33883845 +H 13.04569985 17.31932011 14.58827006 0.02362723 -0.34426253 0.15309735 +H 14.42969001 18.33598006 14.36928998 -0.02164086 -0.64833824 -0.10404279 +H 16.38154989 18.68304017 15.59328002 -0.38383663 -1.67956019 -0.14906151 +H 18.88597997 21.22746699 17.32966002 1.10369637 0.70292309 0.74436241 +H 18.16633015 23.09475005 15.81524988 0.35929077 -0.56917842 -0.25617774 +H 16.66353984 22.55646991 12.49999996 -0.07786600 -0.46054661 1.04064400 +H 17.21524005 23.79686017 13.63204990 -0.10540610 -1.10353186 0.46324348 +H 15.66720009 23.10510015 13.83698996 -2.96340521 0.97490456 -0.01731427 +H 20.50901791 24.47563990 16.19468009 1.21717318 -1.01502847 -0.01921888 +H 17.91075997 27.78207015 13.61022999 -0.30239027 0.27837049 0.18847433 +H 15.96791987 28.71902981 14.93807995 0.06804908 0.74461685 -0.06058914 +H 16.93883990 27.33707981 19.05286989 1.51500471 -0.95481512 -0.85212249 +H 17.78164988 26.03326006 19.72204984 0.59916212 -0.92007066 1.07927937 +H 19.44955213 24.03747997 18.73923983 -0.32998997 0.04214663 -0.29481624 +H 21.99642006 21.10724509 19.72626002 -2.49391901 1.05380097 0.35867979 +H 20.88185383 20.69879995 21.74774804 0.58524416 -0.92900646 0.95839794 +H 19.30889608 23.11132010 23.52132004 -1.09848777 -0.50247329 0.35379221 +H 19.42324205 21.29799316 23.26729986 0.10115797 0.29018887 0.89441625 +H 17.88061010 21.89336990 22.91347900 0.21946893 1.22374718 0.15213456 +C 16.98307017 15.99189010 15.80482999 1.64326956 3.14743248 1.01355730 +C 15.41972001 14.55958981 16.49863015 -1.01020080 0.39042467 -1.51522128 +C 14.40182001 15.31015001 15.83610010 1.82804797 0.74722921 -0.36495760 +C 14.87272994 16.46745012 15.16010996 -2.26075931 1.96031158 0.22431021 +C 13.36952016 13.60468008 16.44823993 -0.64190409 -0.30008559 0.73262148 +C 17.64666987 19.85802490 16.66911005 0.53674032 -0.96870708 -0.99138660 +C 17.82879993 22.05887997 15.63829983 0.03309343 -0.36122561 1.55685697 +C 16.92394986 21.79396980 14.64887990 1.33264223 0.19603110 -0.37416454 +C 16.23279994 20.51281928 14.65737012 -0.62183958 -0.39274428 0.17213812 +C 16.62426014 22.82893018 13.59314003 2.11132974 0.46903900 -0.86473283 +C 19.80900896 25.24302984 16.34721994 -2.22694976 2.50425779 -3.34553814 +C 18.33843003 26.75975989 15.37495984 3.33105494 -2.80790770 1.73475871 +C 17.69045997 26.87581001 16.63127002 2.02689372 -0.42865138 1.18067769 +C 18.30213014 26.32782980 17.77813986 -1.22896471 -0.26823377 -0.93476187 +C 16.79098996 28.19982007 15.41544997 -3.29262311 2.69973136 -2.34220696 +C 20.58851905 22.41369008 18.88961983 3.14894342 -0.27590819 2.40955347 +C 20.54785398 21.51321997 21.16895999 -2.20200143 1.29887586 1.20529004 +C 19.56469911 22.36750993 21.61529116 0.01364226 0.61191423 -1.94103985 +C 19.14651902 23.43729008 20.65604989 -0.37051456 -1.54034727 1.68538197 +C 18.94206011 22.23666012 22.93826491 0.77566598 -1.17497814 0.21675610 +N 16.12048995 16.88163007 15.22906017 1.93029795 -1.70281432 -0.04606669 +N 16.73587986 14.96139992 16.55104009 -1.32349697 -3.17275150 0.41567959 +N 14.69944994 13.39961005 16.80835983 0.40158411 -0.66530893 0.96444097 +N 13.16646008 14.76235982 15.86535986 -0.31850218 -0.20372241 -0.17128769 +N 14.05501991 17.38949015 14.58295008 -0.51906190 0.45908711 -0.37640139 +N 16.71204008 19.62185016 15.66391999 -0.16340762 2.03775954 -0.32068388 +N 18.16664993 21.12161982 16.66483000 -1.83994359 1.27720941 -2.29771425 +N 19.26866704 25.38355004 17.53755995 -0.40599003 0.58342441 2.06191059 +N 19.45955885 25.94123981 15.13671988 -1.15580888 0.03684238 2.40863100 +N 17.73811988 27.67706014 14.60856988 0.53870362 -0.55838278 -1.12239366 +N 16.71363002 27.82156004 16.63916985 -0.01610209 -0.52621513 0.41711610 +N 17.79741991 26.71220014 18.99453012 -0.65709318 0.63318908 -0.36539957 +N 19.57820101 23.19611012 19.35922005 -0.49823755 1.90281588 -2.04003301 +N 21.03851484 21.59867980 19.95167999 3.58383286 -1.96266212 -3.01800956 +O 15.25524005 20.22171895 13.91227992 1.27323574 -0.05033073 0.93598934 +O 18.10933999 18.97522003 17.39743989 -0.45764700 -0.01611275 0.31074385 +O 18.39045994 24.38400011 20.94304003 0.40474376 -0.18158551 -0.42134920 +O 21.36514005 22.51514000 17.91945006 -1.83252970 0.18695690 -0.45963880 +60 +Lattice="32.93715 0.0 0.0 0.0 40.27534 0.0 0.0 0.0 35.7823815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-403.44939698 stress="9.685783576252269e-05 7.608291646343815e-05 8.724397059932433e-05 7.608291646343815e-05 -0.00030156728273737153 5.989480732285568e-05 8.724397059932433e-05 5.989480732285568e-05 -6.360081571351313e-05" free_energy=-403.44939698 dataset=MD22 subset=AT-AT index=26 pbc="T T T" +H 20.43715014 17.81129991 17.02435003 0.49556815 -0.36723260 0.68893759 +H 19.71343992 22.19709997 15.25408004 -0.46720160 -0.49831777 0.39895096 +H 17.11179999 22.96094999 15.15593005 1.02925932 -0.12422820 -0.05616372 +H 15.24431003 18.97235781 17.38171011 1.03116805 0.35938326 -0.07780922 +H 15.94885016 17.52493016 17.90391997 0.43948157 -0.09760090 0.17036633 +H 18.23503289 16.33391989 18.38388015 -0.97787297 -1.78836756 0.82824797 +H 18.89468792 12.96298992 20.65700997 -0.58384265 0.05915926 -0.08578090 +H 16.60208014 12.49999992 20.94765987 -0.99148794 -1.39548763 0.73845858 +H 14.32385008 14.92017007 20.78755018 -0.56126342 -0.73413724 0.54608870 +H 14.26515015 13.00491011 20.59090989 0.10116388 0.59465612 0.40567713 +H 13.81187008 14.16470981 19.33462983 -0.02586508 -0.07947404 -0.33576805 +H 12.49999986 21.74257987 17.12109987 -0.23802719 -0.32836775 0.64154718 +H 14.73612011 22.05278980 12.89980008 -0.26456753 -1.85874555 -0.96166670 +H 16.30183002 24.09179011 12.49999995 -1.36154447 -0.84822430 1.27891171 +H 14.90178014 26.43525990 16.67503992 -0.27730048 -0.57345804 -0.54786940 +H 13.81833004 26.15437002 17.85617984 -1.23137773 -0.20694451 1.97072659 +H 13.68996014 23.91645988 18.81527004 0.18364273 -0.61086358 0.45327759 +H 15.76200989 22.62607987 22.11591992 0.40891144 -1.19119837 0.25984313 +H 15.51760998 24.52698006 23.23707890 0.51590923 0.27935075 0.32789297 +H 15.26174992 26.88719997 23.28238155 -1.19570473 0.19308786 -1.84422681 +H 13.54672009 27.24829014 22.75716417 0.09249901 -0.99742251 0.00058047 +H 14.68785993 27.77534008 21.82254984 1.55981625 3.27680616 -2.68056868 +C 19.70741012 18.60159995 17.07494990 -1.01962338 -0.89125432 -0.72788482 +C 19.01927598 20.47808684 16.29510009 -1.85997075 0.03714558 0.26998000 +C 17.64348892 20.14364887 16.61961015 1.38053074 1.85305052 -0.99590314 +C 17.35957003 18.93169905 17.23164989 -0.79914186 -0.54900996 0.50048757 +C 17.60874385 22.05876989 15.54071016 -1.74352114 -1.88326738 1.93850151 +C 18.67053612 14.59608005 19.57652983 0.97573585 -0.32551807 -1.61011911 +C 16.78868984 13.32889984 20.33985998 3.39118675 0.18161088 0.40548258 +C 15.94215008 14.17196984 19.79140983 -2.30692303 1.03418276 0.19469859 +C 16.37512012 15.41764019 19.11999995 -0.15090336 -1.87443161 -1.36246705 +C 14.48624999 14.00665004 20.18062016 0.22992967 0.90122384 -0.93544917 +C 13.06672997 22.44539986 16.54260002 -0.13593923 0.04351410 -0.43124965 +C 14.06901996 22.98355009 14.69545016 0.32673560 -0.96083364 -0.36790765 +C 14.57896016 24.15275006 15.24195017 0.70440243 0.69115247 0.24294909 +C 14.05584016 24.55375994 16.52984003 0.98950006 0.94450988 -2.38259893 +C 15.58824996 23.87582004 13.39173984 1.15844110 -1.26964730 -4.20304247 +C 14.78409010 23.00860015 20.33191987 -0.46404178 0.06597355 1.09956406 +C 15.25900988 24.52532998 22.19130016 -1.82338687 2.98969355 -1.15423428 +C 14.61023992 25.61249995 21.57203989 0.07490204 -0.50122958 0.68766046 +C 13.93328992 25.30483985 20.25138017 0.66673671 1.08147821 1.45448059 +C 14.54220988 26.93694001 22.34181517 -0.60718527 -3.42794050 3.67736311 +N 18.44192299 18.15653005 17.43166983 1.72704410 -0.45988268 0.22697814 +N 20.10780993 19.73915598 16.47029993 -0.41471150 -0.69751072 0.69655205 +N 18.91990592 21.68411981 15.67452016 1.28933835 1.71037707 -1.38821631 +N 16.83529986 21.13516008 16.17368009 -0.56759078 1.27918075 -1.05885176 +N 16.12874991 18.49790988 17.61274013 -0.20160776 0.66854523 -0.54801877 +N 17.78893114 15.41255986 18.88889014 -0.78534094 3.32404339 -0.35983969 +N 18.15644716 13.57728995 20.29617005 -1.07759574 -0.67922839 0.66197558 +N 13.35293997 23.62993990 17.12957994 -1.20525651 -1.12404687 1.26932063 +N 13.33694997 22.04301015 15.29618982 -0.55783975 0.42509221 0.64916230 +N 14.64733999 22.84763008 13.45325011 0.96503768 2.17125638 0.58538800 +N 15.58034998 24.64487001 14.38122002 -0.72634854 2.71763567 3.29479402 +N 14.14118987 25.82523994 16.98989017 1.78177464 0.28870464 -1.67438637 +N 14.17036988 24.05102986 19.76595996 -0.70570496 1.28443661 -1.44696414 +N 15.40426996 23.36555001 21.56224983 0.04439462 -1.70606036 -1.10964528 +O 15.50683986 16.14772981 18.56724983 1.41595829 -0.59870769 1.00545012 +O 19.87835986 14.58223983 19.37304007 1.19718565 1.01557669 -0.04712378 +O 13.17713991 26.03262008 19.57772997 0.19506232 0.71184441 0.70130459 +O 14.62827992 21.89219994 19.88140001 0.95737272 -1.53403220 0.12215595 +60 +Lattice="37.76526 0.0 0.0 0.0 38.98327 0.0 0.0 0.0 36.52426" Properties=species:S:1:pos:R:3:forces:R:3 energy=-404.03412101 stress="0.0001409935690406 -8.341689565615212e-06 5.5629977895630526e-05 -8.341689565615212e-06 7.946290586641421e-05 1.7653334615429188e-05 5.5629977895630526e-05 1.7653334615429188e-05 -8.070402371458696e-06" free_energy=-404.03412101 dataset=MD22 subset=AT-AT index=27 pbc="T T T" +H 12.50000007 18.58002994 18.93830983 0.11487838 0.65201357 0.00360231 +H 12.66532996 13.95885995 19.26093995 0.17856240 -0.98232161 0.02851762 +H 13.29253993 12.49999995 17.01565014 -0.05325908 -0.32435886 0.20813113 +H 14.00834984 15.94648005 14.48085992 0.05208357 -0.28212409 0.53394742 +H 13.82080001 17.57637018 14.14822984 0.83306831 -0.78346437 2.09364628 +H 13.64529012 20.33485521 16.28019984 -0.48544429 -0.35685441 0.00359160 +H 16.92064015 22.34416015 17.67779991 0.07359172 -0.04831283 1.05238137 +H 18.05100990 21.89891001 15.86822006 0.59524962 0.26605057 -0.64811421 +H 16.47872996 21.21351512 12.49999992 0.70145401 0.13341156 0.72266633 +H 16.99483982 19.75787904 13.13110005 0.26525140 -2.18001911 -0.31385742 +H 18.13173012 21.10439003 13.32850016 0.11681454 0.03045313 -0.23127291 +H 20.51719014 21.45141988 20.91105999 2.06103638 1.58851114 -0.31127289 +H 24.90177006 23.51650988 20.02687011 0.37609247 0.68777996 -0.17169388 +H 25.26525993 26.02008994 20.92963002 -0.69280267 -0.48100125 -0.33884128 +H 20.85122009 26.48327005 22.44206018 0.18696656 0.27976718 -0.04054073 +H 19.39631193 25.60343987 22.85825011 0.62366198 -0.46316094 -0.54343123 +H 18.81896797 23.78982003 21.36106006 -0.86330672 0.14418118 0.01357342 +H 15.39240999 22.57969006 19.46726001 0.18873278 -0.08314247 0.41314202 +H 13.83279010 23.46678009 21.02178000 1.76964194 0.64393171 0.38530446 +H 15.10371988 26.01565013 23.69558813 -0.41596332 -0.38524380 -0.23415743 +H 15.00414988 24.22877983 24.02426008 -0.18321411 0.52937651 1.16382903 +H 13.65334016 24.87492013 23.18599106 0.28784633 0.69088963 -0.12657923 +C 12.79474018 17.75506988 18.31135009 0.35436876 -0.88679495 -2.32014107 +C 12.91413014 15.53886981 18.05337011 0.13629200 0.95491594 0.24869148 +C 13.09834001 15.66779996 16.70698983 1.42972635 -0.56323405 -2.85851757 +C 13.44832012 16.92111014 16.11414996 -2.01832010 0.08447902 4.49452535 +C 13.18935013 13.56847992 17.11611012 0.24912449 0.51913165 -0.66711762 +C 15.11675003 21.32473790 17.15302994 1.93750117 2.35543622 -0.75533640 +C 17.00745002 21.64336999 15.79473982 0.55956234 -0.65764312 -2.65273424 +C 16.43510995 21.05230682 14.66008009 0.25545185 -0.05883707 0.82190342 +C 15.07974007 20.53509512 14.75732008 0.78892177 2.46548539 2.80201363 +C 17.09283010 20.77328407 13.34610011 -0.54960557 2.02655203 -0.13774362 +C 21.20444989 22.42965008 20.97099009 -1.00904304 -2.74566812 0.25926198 +C 22.95466991 23.76287011 20.58510983 -1.24740247 -1.53942455 0.35791828 +C 22.35453008 24.79385988 21.28466993 -1.96046808 0.68351178 1.41585357 +C 21.00013984 24.58498985 21.81333997 1.62331339 -0.26158644 0.26443601 +C 24.30352982 25.46123981 20.86470011 1.15902150 1.36032354 1.39600868 +C 17.18746002 23.20995012 20.31189010 -1.42725733 -0.54471835 -2.18324068 +C 14.95687986 23.70798011 21.15993995 -0.40390257 0.25400736 1.26102917 +C 15.54646997 24.43700000 22.18145009 -1.13899763 1.01266675 -0.58579933 +C 17.00565995 24.67392005 22.24909010 -2.15581415 -3.04774652 -3.31130659 +C 14.73916012 25.03718019 23.32784800 0.53970683 -1.64041284 -0.32599990 +N 13.16968010 18.02051983 17.00328011 0.62322356 -0.84584559 -1.36740884 +N 12.71428016 16.56016015 18.88179000 -0.14729343 -0.15516514 1.15358563 +N 13.04172007 14.21099009 18.35515985 -0.61125038 0.16595504 -0.60969973 +N 13.30129014 14.39837994 16.06465995 -0.57210852 0.18489570 2.55980851 +N 14.06948009 16.85952983 14.93373993 -0.55889731 2.48288390 -3.52315619 +N 14.49100988 20.84803917 16.05933983 0.33571308 -0.97299587 -0.70940850 +N 16.38168986 21.92944989 16.92672014 -1.62173871 -1.36093511 -0.49870295 +N 20.55211016 23.28716000 21.77740010 -0.69692898 2.39820000 -0.65389596 +N 22.41363989 22.49276009 20.39116016 -0.34498843 1.39336570 0.02616874 +N 24.21014993 24.21941995 20.28738999 -0.22262511 -0.82491201 -0.05278648 +N 23.21371014 25.86336004 21.54380992 0.54518376 -1.10743299 -1.89399014 +N 20.33375218 25.62128017 22.38432007 -0.30725888 -0.66662361 0.21930547 +N 17.76731991 23.97283011 21.23408018 0.27375469 0.86831914 2.27902334 +N 15.78192994 23.09551006 20.29155996 0.78585105 -0.48190200 -1.09606395 +O 14.37685985 20.04083910 13.91970010 -1.04908452 -1.44585806 -1.81733311 +O 14.64182998 21.48782012 18.25262018 -1.80239502 -0.36481052 2.53716449 +O 17.51057014 25.36977999 23.07131986 2.15114344 2.22600422 2.64179232 +O 17.83019982 22.70129993 19.37627004 0.36657801 -0.53994885 -0.38067898 +60 +Lattice="37.55205 0.0 0.0 0.0 40.45909 0.0 0.0 0.0 36.71312" Properties=species:S:1:pos:R:3:forces:R:3 energy=-403.44421929 stress="-4.6648926859687204e-05 4.708706207579683e-05 -5.57078844125398e-05 4.708706207579683e-05 -0.00013980787579346508 0.00011333164998334246 -5.57078844125398e-05 0.00011333164998334246 -0.00026340853094540426" free_energy=-403.44421929 dataset=MD22 subset=AT-AT index=28 pbc="T T T" +H 16.46921008 15.83649984 17.18042987 -1.11260283 -0.54792662 -0.21762492 +H 12.50000008 13.57690983 15.35212016 0.74168138 -0.38168949 -0.82033797 +H 12.86573001 12.50000012 13.02579992 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22.14251484 22.06523015 19.71679982 -0.34797442 0.23610076 0.70337365 +H 23.29986113 18.31552296 20.27841987 -0.15779032 0.04714735 -0.75457745 +H 23.81430995 18.74785706 22.45578324 0.71037800 -0.53863916 -0.43594061 +H 25.05204992 21.60665995 23.71374985 0.31663647 0.96417753 0.94212312 +H 24.42649999 19.99960992 24.19128989 0.31807015 0.02244290 -0.08731381 +H 23.22240590 21.26154998 24.21311987 0.89828092 0.86875970 0.58622916 +C 16.04677993 15.23986016 16.32035014 0.44290011 1.16365711 2.74197130 +C 14.55995007 14.00789017 15.27813992 1.24630926 0.30084422 -1.09846552 +C 15.46533000 13.79578987 14.21120012 2.43434198 0.60959169 0.03279297 +C 16.78064988 14.52869010 14.28021014 -3.14316512 -2.60348208 0.42340257 +C 13.69000013 12.93716018 13.54324014 -2.55348993 -0.65836556 1.86382820 +C 19.44370007 17.54583004 17.05929016 -0.37010141 -0.13546609 -0.90710236 +C 20.26451992 19.39445118 15.83232998 1.22297600 -1.24439537 -0.96571473 +C 20.18598994 18.66607993 14.64698999 0.33258413 4.37629436 0.99660271 +C 19.74430987 17.34458005 14.61256006 -0.44348422 -0.54391275 -3.03517925 +C 20.34090004 19.49480995 13.41155018 -0.49162895 0.31863423 -1.75580349 +C 20.59427986 23.03454013 17.83746989 -0.37706529 0.74801760 -1.59972439 +C 20.68171005 24.94871996 16.88865014 -0.25552725 1.81246364 -0.01640524 +C 21.58974190 25.59391014 17.77016006 0.57369711 -1.44821003 -1.48793088 +C 21.96452187 24.71872986 18.77747996 -1.59766802 -0.64845042 0.58032994 +C 21.08002014 27.06068001 16.36183009 -2.08623719 0.14168362 -2.90725415 +C 22.60273511 20.17123981 19.79620002 -0.72958339 1.89932388 -1.91034352 +C 23.72623987 19.56811899 21.75074412 -0.04324258 0.98544487 1.02990586 +C 23.77605004 20.81152999 22.30814583 -0.99050081 -0.29719016 0.61528563 +C 23.01114895 21.88044014 21.64693189 1.15764886 -0.28692488 -1.79364394 +C 24.18689012 20.97585985 23.74841989 -1.43640266 -1.16352993 -0.90639140 +N 16.98405019 15.18581005 15.40217997 1.15079560 0.76532303 -0.50302222 +N 14.83724004 14.70140996 16.39746017 -0.42213491 0.11846723 -0.05523076 +N 13.39726012 13.44337016 14.84087014 -0.59390946 0.17328518 -0.06082228 +N 14.91842983 12.98923993 13.19717016 1.44432463 1.80080904 -0.01907682 +N 17.71054003 14.39996020 13.36047012 -0.85202704 -0.70621442 0.04109053 +N 19.30651004 16.88826018 15.78139016 -0.77000006 -0.89768774 4.02774092 +N 20.14939998 18.75904481 17.03261991 -0.98330817 -0.45075267 0.18037921 +N 21.40176498 23.43259001 18.79167986 1.24363386 1.04218318 0.31166371 +N 20.11349008 23.77173995 16.77302988 0.78028308 -2.18999545 2.12726984 +N 20.28255016 25.92788011 16.07177001 -0.15611468 0.85479923 -2.04845117 +N 21.92143991 26.88046996 17.30495012 0.09750758 -0.59694350 2.29441427 +N 22.54107615 25.10014013 19.89431987 1.42751585 0.53926796 1.35297380 +N 22.49337904 21.34718002 20.41665982 -0.51057369 3.83632842 0.91214253 +N 23.31321915 19.31108401 20.47335002 1.39581200 -3.91841626 2.20228106 +O 19.62582001 16.74595990 13.49980008 -0.12240731 -0.54477329 0.95693305 +O 18.89166015 17.08944018 18.05511004 0.27249624 -0.08165606 0.29783696 +O 22.92206986 23.09676985 21.93779012 -0.22192080 -1.49405282 0.07030121 +O 22.16532395 20.07355012 18.64848988 -0.48110365 -1.15289492 -0.88267969 +60 +Lattice="33.00527 0.0 0.0 0.0 37.6872 0.0 0.0 0.0 36.2928911" Properties=species:S:1:pos:R:3:forces:R:3 energy=-403.98097632 stress="-2.6316181033116724e-05 0.0001085174990964392 9.15966991995693e-05 0.0001085174990964392 -2.3810477262457884e-05 1.8106268449676282e-05 9.15966991995693e-05 1.8106268449676282e-05 2.813789030168827e-05" free_energy=-403.98097632 dataset=MD22 subset=AT-AT index=29 pbc="T T T" +H 18.94018212 15.43408989 16.68484009 -0.40253567 1.00247186 -0.15614659 +H 20.50526991 19.35873805 14.50999984 -0.70873327 1.01450664 0.57841497 +H 19.56813312 21.81646018 15.34535985 -0.16804678 -1.49430328 0.62709803 +H 16.90395004 19.81067013 18.92098012 0.39166586 -1.39395161 0.06097754 +H 16.69637990 18.16257081 19.47421008 -0.77730719 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21.78105984 23.79289101 -0.10544712 0.42215165 -0.92133066 +H 12.50000009 24.18842998 23.51710205 -0.32073067 0.06690753 -0.05575591 +H 12.87785004 25.18719995 21.92101982 0.51023602 -1.99781138 1.84688702 +H 14.16986014 24.67473996 23.15026984 -0.46454901 -0.40129928 -0.48415801 +C 18.76934222 16.55042998 16.69095000 1.12110817 -0.52865640 0.48698701 +C 19.30909984 18.56899146 15.98503984 0.92648815 -0.41997867 -1.05805297 +C 18.57307605 19.20493394 16.93511006 -1.62432518 -0.61035755 2.07136769 +C 17.93189488 18.38297008 17.88436007 -0.44351251 -2.06935197 -0.66243373 +C 19.36149703 20.78909015 15.79336982 -0.48779548 1.42650426 -0.12230838 +C 19.32929412 14.22498012 19.93750989 0.95799717 -0.08878400 0.84584574 +C 17.87725994 13.42297993 21.75856014 0.25211156 -2.79315328 1.11291516 +C 16.89096015 14.31291001 21.57018007 1.14150949 -0.28652121 0.35087940 +C 17.16912989 15.28917997 20.53424994 -0.76427024 1.53920350 -0.02812402 +C 15.68986999 14.41865012 22.43115016 -1.03385653 0.48729789 0.14326798 +C 15.13868991 20.51371015 16.74304990 -0.02440784 -0.25099285 -0.60887999 +C 14.37981987 21.52102004 14.89091007 -0.21288166 -0.71073834 0.34566986 +C 14.25961005 22.75842988 15.51265992 0.19495396 0.69298824 0.24361018 +C 14.81308995 22.79528985 16.85783996 -0.40962815 1.11308180 -0.57521426 +C 13.54801016 23.02491984 13.46529990 0.33396365 -0.22379637 2.69048287 +C 14.33842004 20.58133003 20.83307000 -0.06376889 -0.65696117 -0.75968584 +C 13.52449985 21.86257009 22.68946009 0.49101699 -0.99748906 1.05399498 +C 13.39578986 22.92684983 21.91037004 -0.75677659 4.16206921 2.46286013 +C 14.02455015 22.98328001 20.64304006 0.82076730 -0.30681294 -0.91513354 +C 13.20801990 24.31326996 22.69623017 -0.05640811 0.84899696 -2.54863208 +N 18.02297391 17.00747999 17.74162992 1.17038161 0.79650546 -1.28546609 +N 19.51218094 17.24551989 15.78261987 -1.08882924 -0.04371797 0.73992426 +N 19.81953888 19.61738982 15.25519016 1.53957768 -1.20622024 -1.60774462 +N 18.54316304 20.55154019 16.82727009 0.98954335 1.40660297 -0.80410758 +N 17.13009984 18.78822884 18.84819001 0.00969202 3.51472313 0.04688229 +N 18.41723408 15.25059996 19.86212992 -0.88699343 -0.55407161 0.99185003 +N 19.04339686 13.34851002 21.01583991 -1.30711441 0.57025469 -0.08725239 +N 15.14041014 21.63002009 17.43902016 0.25182811 1.22984636 0.91800558 +N 14.80577994 20.38290994 15.48194016 -0.26318611 -0.51524179 -1.74380744 +N 13.90893995 21.70404001 13.59780017 0.41615033 -0.78026129 0.37156539 +N 13.70380989 23.71535010 14.65251985 0.30361288 -0.94000958 -1.94187977 +N 15.04965984 23.93989006 17.55374997 -0.10585271 -1.33452451 -1.33755948 +N 14.16293993 21.69273008 20.02325983 -0.52227777 0.87539999 2.70469046 +N 14.14606004 20.77653013 22.16407005 -0.71773688 -0.64561372 1.96071721 +O 16.35916010 16.21076995 20.29600018 0.51438244 -0.22422659 -0.00950213 +O 20.34844009 14.11068012 19.25790010 -0.27755723 0.05664998 0.02141312 +O 14.50040000 24.05202003 20.21698983 -0.26204545 -0.62259792 -0.44723310 +O 14.64704010 19.46963489 20.41911002 0.37993689 -0.49419442 -0.61524279 +60 +Lattice="31.43878 0.0 0.0 0.0 41.38054 0.0 0.0 0.0 35.385069" Properties=species:S:1:pos:R:3:forces:R:3 energy=-403.6967084 stress="0.0002486498085342677 8.458007577986998e-05 0.00016028770902409614 8.458007577986998e-05 6.196869852614941e-06 -1.0896838571569301e-05 0.00016028770902409614 -1.0896838571569301e-05 0.00011556677185037602" free_energy=-403.6967084 dataset=MD22 subset=AT-AT index=30 pbc="T T T" +H 18.20546686 18.26981007 19.24161993 0.19881736 0.57964596 0.27651226 +H 18.93877986 23.04678996 19.37592006 -0.36711728 -0.07609815 -0.23717157 +H 17.18045291 24.57442997 18.07192012 0.54729305 -1.06724088 0.09227778 +H 14.00771002 20.57388847 16.96861013 0.04585730 -0.03095460 0.03243368 +H 14.45752005 18.88048008 17.05652999 0.02655466 -0.70190625 0.37238208 +H 16.46102013 17.17705015 18.44304014 -0.81269286 0.34661884 0.04207827 +H 17.85543880 13.41715015 18.88703995 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15.08391008 28.88053986 21.11983002 2.51468509 -2.05559804 0.22237416 +H 16.83551008 28.50022001 20.46342001 -0.76112426 0.00728708 0.86680123 +C 17.78386213 19.26892004 19.02936011 -0.96998742 -0.01098220 -0.49058307 +C 17.77239892 21.40999594 18.84942987 -2.47792115 -0.23834982 -1.03361422 +C 16.50208987 21.39927093 18.07274990 1.79636514 1.09676286 0.10376609 +C 15.84437015 20.16062309 17.88706002 -0.19245706 -0.29956231 -0.11224457 +C 17.23075685 23.45869020 18.15086987 -1.18004176 0.07404959 -0.93800907 +C 17.33462397 15.37930984 18.80726007 -1.91184811 1.17237743 0.36100101 +C 15.88116013 13.56028999 18.07166004 3.31163964 -2.00714024 1.22397042 +C 14.80548007 14.24502992 17.80779004 -1.40695258 2.73382156 0.84910994 +C 14.94549991 15.73234998 18.14898986 -1.41222219 0.94775156 -2.71196752 +C 13.49984986 13.64025995 17.39874996 -0.11903133 -0.37087008 -0.04896690 +C 12.77837010 22.90095004 17.34895999 -1.21680338 0.45054856 -0.14632339 +C 13.61273992 22.63025013 15.34748990 0.05769662 0.77332018 -1.23498118 +C 13.55645004 24.06999995 15.06522002 1.11466618 -3.24418490 -0.37745873 +C 13.14392986 24.81914000 16.13152997 -0.51233251 3.06592880 1.02912320 +C 14.69441000 23.18562001 13.52506012 1.97761811 -2.60911591 -3.69917739 +C 14.52502006 24.09102995 20.75784996 0.79086435 0.45980560 -0.67692930 +C 16.00752988 25.67058020 21.88569985 0.14569182 2.06989926 0.80011144 +C 15.79592991 26.74291013 20.98687982 -2.15952785 -3.22681589 0.04045849 +C 14.76183015 26.41155008 19.85899986 0.38697901 1.79313026 0.41918809 +C 16.10068990 28.13462004 21.26005008 -1.25607884 3.11068998 -2.12117165 +N 16.56901014 19.15555019 18.37960002 2.03740593 -1.73796367 1.06082100 +N 18.45919794 20.40766243 19.37683017 -0.78155724 -1.62359532 -0.49490749 +N 18.10322512 22.71088011 18.88520984 1.66754062 1.56515900 1.00687852 +N 16.31213016 22.67847005 17.58892985 -0.91259025 0.45886688 0.48292836 +N 14.63930002 19.83165193 17.31983985 1.04644500 1.50996806 0.15095580 +N 16.21356015 16.16886999 18.49085987 0.36079486 -0.75937074 0.11790429 +N 17.05995310 14.04198016 18.70965000 0.10712402 -0.47231266 -0.69675909 +N 12.66093997 24.24251997 17.24796003 0.61831776 -1.63811443 0.55374282 +N 13.12815011 21.99262980 16.42390016 0.96078728 0.93803545 -0.60075826 +N 14.33618994 22.07179988 14.26597994 -1.15393578 1.52632288 1.22787028 +N 14.28044993 24.30227016 13.89169013 -1.86338668 3.59855673 1.95532841 +N 13.18474997 26.21511997 16.22884987 0.54287768 -0.83555324 -1.20307598 +N 14.34407007 25.11868008 19.86461016 -1.23806780 0.04434490 -0.23610369 +N 15.39637005 24.41601989 21.78764995 0.66146398 -0.06567055 0.63323106 +O 14.06088998 16.57706998 17.80761984 0.97870597 -1.34176349 0.97655854 +O 18.33453406 15.94393986 19.21781993 1.34559184 -0.52319819 0.08330816 +O 14.19513986 27.18769011 19.03830015 1.34741728 -0.33271950 1.26350569 +O 14.00461991 23.02135996 20.51690985 -0.39887982 -1.29664152 0.95137017 +60 +Lattice="37.32816 0.0 0.0 0.0 40.69232 0.0 0.0 0.0 37.18619" Properties=species:S:1:pos:R:3:forces:R:3 energy=-403.38430669 stress="4.58042571881723e-05 -2.0091842298838768e-05 7.491857541902287e-05 -2.0091842298838768e-05 -4.421210438374162e-06 6.400435424453799e-05 7.491857541902287e-05 6.400435424453799e-05 -0.00019027885318147818" free_energy=-403.38430669 dataset=MD22 subset=AT-AT index=31 pbc="T T T" +H 17.06033010 14.22412009 17.59320000 -0.05265964 -0.25823370 0.45663215 +H 13.00659010 12.65629017 16.06231000 -1.00432278 -0.82854174 -0.67349481 +H 12.49999994 12.49999992 13.25409000 0.59284906 0.14397009 0.39354778 +H 16.21798994 15.65726983 12.50000018 1.10651268 -0.03185744 1.82094095 +H 17.70623008 16.08657014 13.39550016 0.51287558 -0.07851337 0.01431654 +H 18.44481999 15.67549999 15.68544991 0.83413915 0.88052213 0.38791880 +H 21.25199990 17.99844183 17.85499003 -0.20075615 0.48078019 -0.57047623 +H 22.46891509 18.61267409 15.99566008 0.15764885 -0.13198381 -0.41152729 +H 22.74462983 18.48657510 13.45297997 0.48531676 0.05959235 -0.05081566 +H 21.18844983 18.54437284 12.62968999 0.40333990 -0.80163609 0.55378057 +H 22.18062896 17.00318988 12.54829983 -0.37094388 0.82274499 0.85432151 +H 21.96116215 21.74566004 16.99193017 0.07242362 0.89088077 0.25506845 +H 20.67231000 26.18890980 15.61397991 0.43767413 0.03489060 0.78095621 +H 21.30094010 28.19232008 17.09104996 0.10256625 -0.49298007 0.49683753 +H 23.22767899 25.56493987 20.25085014 -0.27369075 0.11937506 0.31058230 +H 23.63980988 24.03363008 20.83759988 -0.95326168 0.02407600 -0.39930222 +H 22.93541107 21.44821016 19.63725012 0.45415974 -0.60928085 0.83850749 +H 21.07784985 18.06117270 20.51902988 1.32521188 1.02509137 0.35082262 +H 22.01544215 17.82938518 22.71194115 -0.47761030 0.29706649 0.36767578 +H 24.82816006 20.06846015 23.80193011 1.55146659 1.32230988 -0.97213524 +H 23.93247012 18.93291695 24.23245992 -0.38570783 -2.87919887 1.47083335 +H 23.42706512 20.45706000 24.68618982 -0.71818879 0.74762872 0.11075486 +C 16.45165004 14.17724986 16.69681016 0.84873805 0.23713950 0.54823327 +C 14.73066993 13.55480996 15.52458989 -2.79049663 -0.19242963 -2.80864087 +C 15.14993983 14.13215992 14.29566998 -0.86647982 -1.78392357 1.39061342 +C 16.31870990 14.89618997 14.44768006 0.85109496 0.91056763 -0.39612673 +C 13.35300998 12.91618998 13.82427998 0.01736426 1.51239938 0.08652336 +C 19.67976990 16.98275989 16.90876995 1.50172863 -0.98203005 -1.17184072 +C 21.63169000 17.92962908 15.81804991 1.04350781 0.39528443 -2.44647699 +C 21.25149000 17.43839180 14.57984015 0.12681193 0.57185095 -0.30120050 +C 20.04011991 16.59421985 14.50559011 2.53077126 2.31573612 5.68687601 +C 21.87984499 17.86760991 13.22700990 -0.70875026 -0.28530326 0.15121521 +C 22.01644291 22.82076985 17.32054007 0.04609218 -2.82690082 -0.40820311 +C 21.65026785 24.91070014 16.99560008 0.97361309 2.95366361 1.53888295 +C 22.31035402 25.31142020 18.21145016 -1.54438646 -1.16598334 -1.59295203 +C 22.64044507 24.18464986 19.04411998 -0.37718177 2.95264336 -1.55245511 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0.26203703 -1.00866054 0.57056042 +N 21.53445014 23.70970986 16.48450007 -0.42913319 -0.52798296 -0.68300071 +N 21.19661014 26.10431006 16.50591002 -0.99555130 0.89641300 -1.33525781 +N 22.20160515 26.67739994 18.42292988 -0.04559686 0.04993333 0.06025743 +N 22.95535700 24.58315016 20.26691012 2.30768988 -0.73779107 2.81601673 +N 22.97781586 20.60201988 20.32446988 2.57025517 3.81393963 2.10836263 +N 21.87136105 18.70568615 20.82040015 -2.75387867 -3.00262007 2.21303262 +O 19.64745006 16.16044013 13.49746990 -2.67149162 -2.59501831 -6.08838056 +O 19.01694011 16.86009004 17.91371000 -0.72998780 0.22077433 1.57187643 +O 24.15207989 21.81088006 21.93551805 -0.84960379 -1.97229174 -0.01266565 +O 21.62688997 19.72542999 18.83982016 -0.74659797 -0.51222322 -0.78515767 +60 +Lattice="34.49728 0.0 0.0 0.0 38.18038 0.0 0.0 0.0 33.5448" Properties=species:S:1:pos:R:3:forces:R:3 energy=-402.82569491 stress="0.00011848788550241715 3.7280409178718186e-06 8.576740430239588e-05 3.7280409178718186e-06 -0.00020199812916905598 4.4295116455115864e-05 8.576740430239588e-05 4.4295116455115864e-05 -9.9067311268558e-05" free_energy=-402.82569491 dataset=MD22 subset=AT-AT index=32 pbc="T T T" +H 21.99727994 16.85027997 17.24816992 1.40438114 0.31915548 -0.36991704 +H 21.42738004 12.94342983 20.41033993 -0.68033391 1.54704874 -1.12282856 +H 19.16621995 12.49999984 21.04479991 -0.14176820 -0.54189070 0.41464437 +H 17.04014016 15.90136008 18.46579014 1.56057321 1.85512115 -1.10744715 +H 17.59606004 17.08735990 17.13903997 0.31330287 -0.59290571 1.17264918 +H 20.01437215 18.46821290 16.82528002 0.53560564 -2.53777477 1.52411184 +H 20.92349414 22.02601992 15.41743999 0.13708712 1.11608846 -0.60510822 +H 19.33803503 21.92255987 13.89180001 -1.41587972 0.85470913 -1.42312199 +H 16.20278010 19.64431713 13.92779995 0.39902503 0.01211302 0.35868581 +H 17.39322017 19.37529970 12.75736989 0.45165942 -0.27231428 -0.75035212 +H 16.84337009 20.99775013 13.17490000 -0.13031177 2.14513325 -1.00470900 +H 17.16050014 25.68038016 15.86336007 -0.88275946 -0.54809435 -0.71343243 +H 14.04764015 23.43028017 12.50000009 0.70245706 0.31900432 -1.16091242 +H 12.50000006 22.00705000 13.38378984 0.19001217 0.85093271 1.83607379 +H 12.94389002 23.42700010 17.86682996 -0.33399880 0.29917794 0.70528483 +H 13.77732015 24.75540013 18.59021988 -0.20068739 2.21786520 2.54278381 +H 16.86414988 23.59336003 18.88014994 -0.18593433 1.16420199 -0.44788519 +H 20.07399207 21.23156983 18.18621000 0.19468991 0.41508228 -0.01081911 +H 19.06394000 19.38001994 18.83895994 -0.74483410 0.80638591 0.73505001 +H 15.31942998 19.36473786 19.53057992 1.12188536 -0.54867334 0.42473720 +H 16.58389984 18.58750483 20.75539013 -0.95322726 1.22178131 -0.42789666 +H 16.83404996 18.29702582 19.19950012 -0.10453576 0.20642128 -1.20004964 +C 21.34318012 16.28167981 17.86007001 -1.56434063 1.34985478 -1.18468857 +C 20.66859512 14.71511018 19.18322989 -0.14211223 -1.09262782 1.30676365 +C 19.31608407 15.11672998 19.25305004 -0.28996008 -0.02897608 -1.17944250 +C 19.01673013 16.17128010 18.31084000 2.44969037 -0.43999795 1.28042926 +C 19.39626403 13.32826019 20.41070993 -0.44688268 1.37630698 0.04967136 +C 20.68594898 20.21581213 16.17524989 0.52161430 0.85768549 0.37227712 +C 19.10285017 21.14378015 14.57256992 3.67070890 2.87328613 1.01971981 +C 18.22613009 20.16377914 14.58493990 -0.26440614 -0.95687494 -0.02284733 +C 18.57166002 19.05080694 15.49242000 0.20847633 0.91513732 -1.24434475 +C 17.14908016 20.07664808 13.53533988 -0.55532199 -2.19351816 1.86765273 +C 16.15565992 25.18046001 15.70701984 0.70897437 1.60860719 0.42309466 +C 14.53477003 24.33130010 14.39753986 0.29507852 -0.21505605 2.42241777 +C 13.83373010 23.95794982 15.56885987 0.30108355 -0.08066364 1.78920912 +C 14.34341017 24.28105014 16.82235995 2.19049793 2.04342945 0.45907835 +C 12.98638997 22.72739999 14.14197008 -0.23828154 0.28672862 -2.20658113 +C 18.59463003 22.61836981 18.35570986 -0.69499098 0.07042382 0.36675599 +C 18.52253003 20.33570997 19.11390017 -0.66735676 -1.11362514 -0.23273274 +C 17.25806017 20.40820993 19.63497000 -0.47451881 0.05835679 -0.53385114 +C 16.62432996 21.82891982 19.71314984 1.35465574 -3.16157565 -0.48727132 +C 16.40708989 19.12623610 19.75350994 0.25321692 0.48465978 1.90271198 +N 20.11415794 16.79792016 17.76761015 -2.05573630 0.34455100 -0.03040949 +N 21.68665988 15.19239013 18.44628988 0.80983516 -1.82582319 1.88409672 +N 20.68367009 13.62018012 20.06209996 1.24481609 -1.92564404 0.22106945 +N 18.50814984 14.21893018 19.99349984 0.85512783 0.54734990 -0.76898375 +N 17.78737988 16.60411006 18.07623002 -3.08170945 -1.07377020 -0.60077655 +N 19.83183117 19.14112988 16.13910001 -1.66184410 1.66875466 -1.56901791 +N 20.20191902 21.34080008 15.46721007 -0.56601696 -3.75234900 0.80826980 +N 15.54541994 24.98242983 16.87234002 -1.40345274 -1.27119265 0.28095016 +N 15.69565007 24.97159997 14.47172016 0.96774177 0.12510109 -1.33796471 +N 13.91531997 23.59357995 13.46665992 -1.68259100 -1.85847744 0.25279098 +N 12.88131988 22.99368982 15.43424996 -0.45166370 -1.00757936 -2.05069502 +N 13.78053012 23.98144985 18.03427990 -0.14637855 -2.81589336 -3.22629566 +N 17.37791994 22.74557004 18.99947013 -0.27615798 0.33989804 0.34901582 +N 19.17596992 21.42756003 18.61600007 1.24105238 -1.05445030 0.19877284 +O 17.85863988 18.05223995 15.48964987 -0.28087306 -1.14080244 0.99383116 +O 21.75932012 20.18987314 16.82609013 -1.24451392 0.30723376 -0.70452702 +O 15.54333009 22.10141014 20.19998989 -0.59589522 0.27382908 0.40560094 +O 19.08611002 23.45475990 17.62329002 0.47602642 1.16913451 -0.64329142 +60 +Lattice="31.55786 0.0 0.0 0.0 41.51303 0.0 0.0 0.0 35.259055" Properties=species:S:1:pos:R:3:forces:R:3 energy=-402.93710701 stress="-3.340131125698174e-05 -0.00013012109107914905 7.039622756677289e-05 -0.00013012109107914905 0.00010353826029315633 -0.00016176007478538288 7.039622756677289e-05 -0.00016176007478538288 -6.746666291137532e-05" free_energy=-402.93710701 dataset=MD22 subset=AT-AT index=33 pbc="T T T" +H 18.24896496 18.09183014 19.67371987 0.57953825 0.20564317 -0.40554891 +H 19.05786013 22.98119994 19.57135014 -0.52187218 -0.67451641 -0.13321008 +H 17.19477402 24.45063998 18.50549006 0.74944713 -0.59551930 -0.03520209 +H 14.27230001 20.69637507 17.14489990 1.21193969 -1.24501132 0.57705147 +H 14.70636986 18.96857993 17.09850991 -0.61658686 -0.95400991 0.04239009 +H 16.48438987 17.40713996 18.64155017 -0.29530541 1.06301028 -0.27999656 +H 17.98867226 13.66951015 18.84001987 -0.83878947 0.19691838 -0.58286206 +H 15.83708009 12.50000009 18.04443984 0.82113590 1.06642382 0.18385163 +H 12.90621011 14.65036010 17.56161010 0.08255978 -0.72950259 -0.42345932 +H 13.54248000 12.94459011 17.21338004 -0.20735058 -0.02861257 0.32271551 +H 13.58292014 14.16447997 15.99963008 0.49606940 0.46656777 -0.37005635 +H 12.49999987 22.56661014 18.36383998 -0.15566055 -0.62780827 1.11184964 +H 14.21052014 20.93160285 14.12974014 0.32803123 0.37272576 -0.87656720 +H 14.97118985 22.62461007 12.49999998 1.26634913 0.24039076 -2.19317461 +H 13.89919995 26.23291018 14.97545009 -0.20493920 0.09166757 -0.05076030 +H 13.26306987 26.78462997 16.41636003 -0.10311392 1.14574804 1.79066380 +H 13.73540014 24.84982015 19.06929011 0.45849556 -0.39277088 -0.10290755 +H 15.99369007 23.63089007 22.39082990 -0.65024680 1.03261733 -1.63988459 +H 16.80568012 25.83796020 22.75905502 0.64147276 -0.31597252 0.32942508 +H 16.86808989 28.20422989 22.26098984 0.33689694 -0.57021492 -0.13544333 +H 15.57347003 29.01302991 21.38036990 1.45974019 -2.55436408 -0.59476967 +H 16.98686011 28.20891007 20.44392995 0.14365120 0.25076491 0.01613768 +C 17.94211148 19.02741012 19.17933010 -1.05605780 0.14614554 0.83404473 +C 17.88183313 21.22836497 19.04954010 -1.34634320 1.23153722 -0.66938726 +C 16.66232002 21.24906586 18.32528985 1.03161440 2.05207101 -0.23641125 +C 16.10353005 19.98912215 18.05687994 -0.20630071 0.50077837 0.07699678 +C 17.32324197 23.35233016 18.46757988 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14.95692001 26.35225018 19.85340989 1.83233280 -0.23603531 2.63490666 +C 16.34382011 28.02616016 21.31040995 -2.23674168 2.82261684 0.45224963 +N 16.78444011 18.88983013 18.49857999 0.02169249 1.02453986 -0.26348554 +N 18.51305092 20.17336196 19.53805995 1.07604949 -0.28702691 0.27210577 +N 18.20265286 22.57212016 19.15751003 2.07126078 1.05153820 0.79718672 +N 16.33069993 22.60484987 17.93571995 0.78763546 -1.16672036 0.77388502 +N 14.91955993 19.88064196 17.44560005 -0.83574368 0.93048060 -0.77275705 +N 16.37133005 16.37927983 18.52369996 -0.24530466 -2.97982512 -0.13081028 +N 17.21358503 14.18514017 18.36619987 1.37954232 -1.14732299 1.13228922 +N 13.09418009 24.23236987 17.29047995 -1.54072171 -2.14170037 4.03050728 +N 13.10584009 22.00460010 16.47099993 0.41644858 -2.28298740 -0.21963509 +N 14.11346993 21.95252989 14.15440985 -0.31785023 -2.23062578 1.74564001 +N 14.45670995 24.16280980 13.92853012 -0.59030276 -0.06426403 0.36407304 +N 13.33719991 26.03426992 15.80079017 0.66150839 -2.07117897 -1.23005198 +N 14.50135990 24.96817006 19.77309999 -1.14903401 1.15701090 -0.23349766 +N 15.79516999 24.36517005 21.64115998 0.24461316 -1.08660853 0.95754220 +O 14.35344000 16.75513008 17.64640989 -0.72653386 -0.25913701 0.12471084 +O 18.39193406 15.67927009 19.44705986 1.33201655 1.61117523 0.34849753 +O 14.89802011 27.14234983 18.92440008 -0.72649008 -0.23841578 -0.35843565 +O 14.28294006 22.90676002 21.07719986 -1.54954854 0.96336433 -2.12561500 +60 +Lattice="39.21542 0.0 0.0 0.0 40.30346 0.0 0.0 0.0 37.145287" Properties=species:S:1:pos:R:3:forces:R:3 energy=-404.56509434 stress="-3.6547406346974455e-05 1.498074537376248e-06 0.0001127860047725395 1.498074537376248e-06 9.67948214863878e-05 6.229819403441392e-05 0.0001127860047725395 6.229819403441392e-05 9.906366622722848e-05" free_energy=-404.56509434 dataset=MD22 subset=AT-AT index=34 pbc="T T T" +H 17.96503017 15.65208003 19.43619007 0.01826406 0.25622910 -0.05681290 +H 14.11903982 12.77946019 20.19610984 0.37617359 0.43234189 -0.10067092 +H 12.49999983 12.50000003 18.16542009 0.51997774 0.14213203 0.57500388 +H 15.55845985 14.74811010 14.81961000 -1.12174397 -0.33879659 -0.49999332 +H 17.13854010 15.27604996 15.16532007 0.33540130 0.23824799 -0.69423598 +H 18.45161981 16.10025007 16.60418993 -0.50375810 0.69171999 0.19468105 +H 20.64802019 19.33561798 17.58175991 -0.12004932 -0.18386969 -0.62522219 +H 21.72899716 19.42839897 15.47487997 -0.61862004 0.24000041 -0.46187728 +H 21.58413619 18.22021006 12.84919999 1.17892742 -0.20833373 -0.14772834 +H 20.23681985 19.25428883 12.78950008 -0.22093033 0.06018029 0.30981003 +H 20.03410985 17.55010982 12.50000012 -0.11989238 -0.28372166 -0.14426000 +H 23.49827299 23.28084993 19.07778003 -0.85781557 -0.82716990 -0.83078669 +H 26.68264980 26.82328990 20.05243001 -0.59303455 -0.69893556 0.19590601 +H 26.71542017 27.80345997 22.35460018 -0.27993272 -0.73726332 -0.15058592 +H 23.48548485 24.79015002 24.26455215 -0.50213077 -0.64163608 -1.74943678 +H 22.39858203 23.50445997 23.69736182 0.75908325 0.60044720 -0.90211440 +H 21.97495510 21.89298013 20.98291017 -0.21931853 -0.43341670 -0.42339374 +H 19.10142010 19.12660988 19.58008014 0.34624732 0.20323860 -0.11552553 +H 17.86819005 19.37942301 21.63385012 -1.13186079 -0.87988891 0.02824377 +H 19.73928009 19.62888007 24.57088302 0.40013101 0.13363090 0.63725155 +H 18.08003998 19.83753994 24.24982999 -0.36474456 0.19170519 -0.11203707 +H 19.06683995 21.33485016 24.64528688 0.10886329 -1.08138768 -0.72277126 +C 17.11793985 15.21231004 18.90921992 1.25749201 -1.36244749 1.19405698 +C 15.35398006 13.98828993 18.89796007 -1.22686041 0.40147533 -0.75020960 +C 15.01983017 14.29384013 17.47873003 2.20441002 -0.57774875 2.79251359 +C 16.10896984 14.90877984 16.84714983 -0.53977608 -0.83935996 -1.78474190 +C 13.44148991 13.07158007 18.20325999 0.37941704 -0.29464523 -0.52029330 +C 19.41101016 17.71656512 17.21775987 0.70677533 3.24552222 -1.20332954 +C 20.79899015 18.84272118 15.55123991 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15.39518014 17.58503984 -0.55106415 0.01342485 0.44049872 +N 16.37996996 14.34070983 19.68252982 0.05798549 1.77841991 -1.82867060 +N 14.28289008 13.27266008 19.31642995 -1.95846560 -1.36554058 -0.71496400 +N 13.93525989 13.59693003 17.08831003 -1.27665630 0.29427925 0.24919701 +N 16.27080991 14.87748985 15.48684001 1.14733629 0.58109234 1.56927287 +N 18.93562986 16.96440019 16.25246010 -0.08290228 -2.77425000 -2.64030516 +N 20.27899995 18.76837419 16.76744013 -0.12291259 -0.44482173 3.05800108 +N 23.12050105 23.78709000 21.08659009 -0.67585481 -0.93139306 -1.06683859 +N 24.64106994 24.84192989 19.60460012 0.57956675 0.60792337 -0.92347920 +N 26.10458000 26.37441011 20.78369999 0.41767134 2.05592754 -0.21450225 +N 25.08679005 26.48479001 22.77174993 -1.88133793 -0.98581814 1.06124840 +N 23.09623220 24.24382009 23.44453205 -0.03563850 0.24971464 0.26913543 +N 21.22117983 21.17294995 21.09449015 -0.82923826 0.29704752 1.32084314 +N 19.42931003 19.82858008 20.27400982 -0.35815481 0.15537361 2.48726923 +O 18.76568984 16.14434004 14.08779992 -1.21999579 -1.63048845 -1.42115735 +O 18.99020008 17.71034186 18.36134996 -0.11238213 -0.17943882 2.30724227 +O 21.24284988 21.99392982 23.24318008 -1.34802892 -1.11001372 -0.90093849 +O 21.16890999 20.38513983 18.95081001 1.26547487 -0.10388172 -1.60624019 +60 +Lattice="31.298575 0.0 0.0 0.0 41.20041 0.0 0.0 0.0 35.724934" Properties=species:S:1:pos:R:3:forces:R:3 energy=-403.60841223 stress="-0.00015114037794353017 -2.4508558850642296e-05 -0.00012396349904346328 -2.4508558850642296e-05 -0.00031103634488884935 -0.00014445202669630667 -0.00012396349904346328 -0.00014445202669630667 -4.59651945009832e-05" free_energy=-403.60841223 dataset=MD22 subset=AT-AT index=35 pbc="T T T" +H 18.66733303 18.19062992 20.41048004 0.31032631 -0.50606066 0.53318881 +H 18.79857516 23.13213005 20.39213993 -0.68473109 -0.43876392 -0.16417323 +H 17.02866891 24.30712001 19.33109010 -0.70835159 -0.00472368 -0.62763223 +H 14.56557997 20.37104296 18.13459990 -1.88249131 2.22815425 -0.93131973 +H 14.63340993 18.66657005 18.29969982 0.68786755 0.48002358 -0.19337295 +H 16.43483009 17.09755997 18.78307997 -0.22410759 0.78442747 0.00334382 +H 17.17468396 13.11651020 19.09543986 -0.94230619 0.65045924 -0.61462635 +H 15.47696005 12.50000004 17.54268990 -0.54454527 -0.67203323 -0.25763149 +H 12.49999984 14.13186011 16.88898005 0.71227406 0.18330944 -0.42402853 +H 13.78759004 13.33006017 15.94566996 -0.09142619 0.18226821 -0.36896041 +H 13.52407013 15.15565981 15.85713000 -0.08080513 0.18390925 -0.64933925 +H 12.82946993 22.31955002 18.96627993 -0.21090878 0.67556747 -0.80467979 +H 13.44314985 20.47907909 14.53208005 -0.00691350 -0.06276603 0.19902424 +H 13.70223007 22.16940007 12.50000007 0.18683733 -0.42366752 1.60515748 +H 14.36793010 25.71815001 15.15260000 0.01013677 0.42542682 1.27680035 +H 14.34895002 26.19458001 17.01729008 0.25845487 -0.53956029 -1.57571829 +H 13.94232989 24.66893995 19.41690996 0.20879754 -0.83818778 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17.83311004 -1.37967630 1.47167351 -0.22558274 +C 13.54484988 14.26313986 16.46671991 -1.77650801 -0.55601054 0.83638877 +C 12.98127991 22.68964012 17.90914984 -0.36914528 -0.90772378 2.44117197 +C 13.29785999 22.13766010 15.78051002 -2.25910820 1.77144972 2.30855152 +C 13.28093998 23.46545991 15.39165983 2.18828513 2.15198845 0.24506067 +C 13.64566008 24.35898020 16.45603994 -1.01135938 -0.07056346 0.25361057 +C 13.66068997 22.38313997 13.61609989 -0.49548783 -0.34868445 -1.51145924 +C 14.59375996 23.80580990 21.21404991 1.55429497 2.85020562 1.33939278 +C 15.91703992 25.54204998 22.37902000 -1.38122008 1.18542577 -4.17777144 +C 15.86957000 26.53706007 21.38463004 -2.16091329 -3.74852765 -0.15662120 +C 15.09635999 26.03736007 20.18668012 1.71310477 1.01195007 0.28910532 +C 16.65496987 27.74884982 21.29108001 0.53741582 0.41633620 2.37812728 +N 16.99227586 18.80419014 19.40355991 -0.05726747 -0.03148634 0.51166635 +N 18.47828494 20.23661591 20.52874993 0.98575669 2.33435691 0.45481931 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0.77358990 0.10734002 0.49022535 +O 15.00504014 26.57937989 19.07057995 0.08222821 1.19250122 0.05225835 +O 14.08965009 22.72738011 21.32837006 -1.35684951 -1.99061611 -0.79742752 +60 +Lattice="39.4924 0.0 0.0 0.0 40.39083 0.0 0.0 0.0 36.9809706" Properties=species:S:1:pos:R:3:forces:R:3 energy=-405.25709327 stress="-2.469096695484623e-05 -3.671215722186127e-05 2.250766833808489e-05 -3.671215722186127e-05 -6.388214549585318e-05 -2.466796699371735e-05 2.250766833808489e-05 -2.466796699371735e-05 -7.428432574466886e-05" free_energy=-405.25709327 dataset=MD22 subset=AT-AT index=36 pbc="T T T" +H 17.99231013 15.74196005 19.07955999 0.32258713 0.38540947 -0.15120239 +H 14.08499013 13.09106020 20.14592994 0.28301934 0.34701479 0.24379138 +H 12.50000017 12.50000018 18.21710015 0.80085586 0.55643773 0.59424114 +H 15.11861998 15.01516019 14.74284003 0.64134846 0.93929798 1.27853492 +H 16.61695018 15.83447000 14.94810993 -0.26245707 0.44794287 0.10302685 +H 18.32973991 16.90396990 16.87394982 1.18060047 1.19668738 -1.09673999 +H 20.68125010 20.26056016 17.43233991 0.27498802 0.15358065 0.18884493 +H 21.42367010 20.07868591 15.02879982 0.18636285 1.03268622 0.86576362 +H 19.74971996 19.46909619 12.57270015 -0.25195096 0.44791984 -0.23721353 +H 20.20701983 17.84958991 12.50000000 -0.00846968 -2.12122417 -0.92101585 +H 21.48834996 19.14372584 12.83419999 -0.98501276 -0.71982314 -0.06669721 +H 23.68047001 23.93448017 18.93373995 -0.10740306 0.24859682 0.54128176 +H 26.49482994 27.52802000 20.12360009 0.42070810 0.47250788 0.44821423 +H 26.99239983 27.89082982 22.79327004 -0.43670687 0.00394178 -0.40859919 +H 23.24655003 25.18806006 24.06967490 0.76205820 0.64800221 0.28034646 +H 22.33655114 23.94265002 23.36317010 -0.15566119 -0.01336977 -0.27878646 +H 21.99697495 22.94402997 21.00483000 0.05536910 0.04077899 0.03475086 +H 19.62980010 19.78467419 19.56540008 0.81132442 1.14693783 0.33449179 +H 18.29111990 19.79169613 21.36886993 0.22844867 -0.19326684 0.11126191 +H 18.98816984 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0.52133133 -2.60257212 +C 25.24108012 26.00062016 20.81506991 1.07144358 2.06696210 0.19716220 +C 24.90370010 25.65491990 22.08998000 -2.31625439 -2.07685240 -0.09858240 +C 23.76256010 24.73453001 22.09839983 2.07271796 2.24176047 2.86445944 +C 26.23956015 27.24106012 22.31781014 1.37035437 0.81163019 1.11862265 +C 20.81722994 21.51470997 19.99890988 0.43622422 -1.07841662 0.46079439 +C 19.13653015 20.48376998 21.41737010 -0.75859983 0.91375595 -0.92296421 +C 19.24755987 21.42684982 22.37212003 1.18853048 0.00393243 0.18749692 +C 20.47237993 22.23409004 22.32121017 -0.63106062 -0.61620817 -2.62244334 +C 18.36539997 21.60021009 23.52799096 -0.03091570 -1.14676522 1.65208790 +N 16.93038003 15.63655008 17.30162993 1.60070245 1.08320040 1.77841884 +N 16.30705016 14.70604997 19.49143000 -0.49958799 0.54609019 -1.87856231 +N 14.15480993 13.58087010 19.25917989 0.12557996 -1.09310342 0.50442637 +N 13.81609981 13.64379982 17.01697002 0.63885550 0.60541319 1.75375121 +N 15.70276984 15.62997001 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1.19452147 1.12155406 +H 14.40463011 15.26111003 15.24544014 0.58199167 -0.27355611 -0.56421790 +H 15.60655003 14.33923004 14.21160012 -0.21319498 -0.37087572 -0.39443231 +H 15.73286988 16.07757992 14.47722997 0.58713730 0.99954019 -0.40572204 +H 13.25976004 22.13403995 18.75429009 0.86362935 0.40594269 0.53024929 +H 12.50000001 20.29313493 14.55144992 -1.01561942 -1.05357140 -0.15961970 +H 13.91238990 21.03300987 12.50000009 -0.34328139 1.00796967 0.88146219 +H 16.38894014 24.59479995 15.30125993 0.17476206 -0.03176622 0.13243116 +H 16.56840995 24.58516001 17.05538984 0.08912448 0.36667641 -0.16513889 +H 15.64114001 24.14676003 19.00324002 -1.12437872 -1.06777555 -0.68023974 +H 15.29172991 25.14466996 23.04969991 1.04244328 -1.17690697 -1.96503857 +H 17.20789012 26.36149010 23.01395895 -0.38238982 -0.84049156 -1.36886960 +H 19.42651208 27.01765006 21.39176002 0.66860530 0.10062119 0.59176631 +H 18.31305910 27.91566016 20.43189999 -0.14177493 0.29201869 -0.21197076 +H 19.23467565 26.62981007 19.71871008 0.80018302 -0.51956303 -1.48600306 +C 18.97853486 18.09420010 20.48862985 -0.62629726 0.82096727 0.56641453 +C 19.51498100 20.26964494 20.43501983 0.67869966 -2.77992660 0.66049875 +C 19.05693296 20.45025485 19.12275989 -1.68219396 -0.06611883 0.75171511 +C 18.21824013 19.42091608 18.66760997 -0.64053469 0.18106487 -0.93080601 +C 19.85422099 22.29554982 19.72588010 -0.64198206 0.20679695 -0.85843420 +C 17.45636012 14.47898981 18.75895990 0.76515936 0.00626796 0.47320098 +C 16.62010987 13.59777000 16.67134003 -1.08220116 0.00312240 -1.40779803 +C 16.25012008 14.84971013 16.19654997 0.74907472 -0.38071817 0.80123840 +C 16.59348986 16.02149996 17.07607017 0.35778817 -4.36681055 0.03260044 +C 15.47999994 15.14572009 14.92006014 -0.73631386 -0.86537633 1.84099332 +C 13.79659013 22.21305014 17.80450983 -0.58703830 -0.49852853 0.35348957 +C 13.63333998 21.57057007 15.70585995 2.15829231 1.32845010 -0.83059145 +C 14.67271003 22.47616013 15.28113986 -1.05984943 0.47396459 -0.34545573 +C 15.18907984 23.30129999 16.32024017 0.26742363 0.53274709 -0.57465568 +C 13.91664009 21.57956983 13.48940014 -1.76155955 -3.01574937 -0.45777515 +C 15.28262985 24.25506995 21.07847011 2.74474375 2.58055992 -0.97107441 +C 16.93916996 25.78976007 22.04925990 1.41461560 1.07914938 1.35032515 +C 17.67072997 25.96009995 20.92237991 -1.73135045 -1.08307404 -2.41309552 +C 17.10679004 25.26639991 19.68195987 0.32107879 -0.83819177 0.51248135 +C 18.72127388 26.91463984 20.58641001 -0.10909951 1.10734164 1.65045144 +N 18.28676697 18.27242993 19.33271997 -0.26609346 -2.29714956 0.47777020 +N 19.54268887 19.10576891 21.19535006 -0.20948737 0.23808542 -1.32771190 +N 20.07200287 21.44193996 20.78484985 -0.31883458 0.69112750 -1.24886557 +N 19.12685509 21.75971981 18.74297996 1.55468560 0.24676131 0.25357005 +N 17.33250000 19.54869383 17.63386984 1.96506817 0.25804163 1.67420350 +N 17.23857988 15.73969005 18.26200994 -0.21709269 1.73566786 1.06195973 +N 17.11267004 13.40601992 17.95638988 -0.91010735 1.75441146 -2.30587175 +N 14.77423991 23.08779982 17.58279986 -0.51727641 -0.17647044 0.77296939 +N 13.21983003 21.39753002 16.92606998 -1.19623002 -0.52120061 0.91887020 +N 13.18578003 20.99659980 14.58924991 1.14895281 0.64023303 -2.21312823 +N 14.73872997 22.47500990 13.85498010 1.87960936 1.25974817 1.81230456 +N 16.00169989 24.39216998 16.21737996 0.05650760 -0.62446788 -0.81422093 +N 15.95357000 24.53960994 19.87740003 0.52685174 0.53513652 1.83549639 +N 15.91041994 24.89683992 22.19227990 -1.86160015 0.60627088 1.68187959 +O 16.36995992 17.14736991 16.76615997 -1.17992213 3.98281773 -1.30279744 +O 18.01011015 14.26239987 19.82542993 0.36215097 -0.00471683 1.28062465 +O 17.56456001 25.18910981 18.51597984 0.58849967 1.12366968 0.85546891 +O 14.27709013 23.63680008 21.10122014 -2.89357887 -1.97717039 0.79105551 +60 +Lattice="43.01331 0.0 0.0 0.0 33.67727 0.0 0.0 0.0 36.646836" Properties=species:S:1:pos:R:3:forces:R:3 energy=-404.38669563 stress="5.947273150972695e-05 -2.8035061438839342e-05 6.0022496116553e-05 -2.8035061438839342e-05 -3.206710130019643e-05 -2.4029778927104915e-05 6.0022496116553e-05 -2.4029778927104915e-05 -6.183026185373732e-05" free_energy=-404.38669563 dataset=MD22 subset=AT-AT index=38 pbc="T T T" +H 16.27257994 17.27052410 17.04647989 -0.25979842 0.15170475 0.53078413 +H 12.78079987 14.21806013 17.05407018 -0.76926845 -0.66948588 -0.12835599 +H 12.49999995 12.50000005 15.00569015 0.14888781 -0.24048153 0.02280095 +H 16.23574980 14.26670997 12.83460003 0.22361887 -0.46254589 -0.55510682 +H 17.68932998 15.24687984 13.18049998 -0.61539604 -0.06117693 -0.04427543 +H 18.58966007 16.59950517 15.56155999 1.11315396 -0.99264487 -1.26086685 +H 22.09427015 17.68168113 17.43633003 -0.67868651 0.53485027 0.58619575 +H 23.33718319 16.89735772 15.77381993 1.24136270 -0.05740039 0.04743867 +H 22.29051021 15.78861005 12.50000012 -0.37390711 0.22440451 0.86754012 +H 22.88553096 14.42075014 13.38697998 -0.41392207 -0.68151357 0.15672438 +H 23.68055500 15.89402900 13.67818014 -1.15079237 -0.16134387 -0.32110267 +H 24.35081808 21.17726995 18.79212993 1.10540393 -0.07923993 0.75929333 +H 29.22982987 20.37790997 18.39686009 -0.67188183 0.17487550 0.18452991 +H 30.51331005 20.08264013 20.47043995 1.00839906 -0.38782278 0.36012830 +H 26.56839981 19.94592995 23.42155908 0.66931112 -0.15861841 0.90496061 +H 24.78162003 20.35557992 23.38093167 2.72907916 -0.64488034 -1.78137713 +H 23.52543481 19.96400993 21.03415991 1.05968673 0.14946076 -0.35595973 +H 20.54383001 18.00000003 18.99905006 -0.47889125 0.80305599 0.48683159 +H 19.18444984 18.09124994 20.94385001 -2.49516702 -1.14337977 -0.16733396 +H 20.60280986 18.13435011 24.03604590 -0.24693381 -0.30117278 0.04366972 +H 18.93203999 18.50435992 23.39243731 0.13710662 0.12516193 0.42826706 +H 20.08874016 19.78324987 24.14683588 -0.54021911 -0.71780697 -0.72339396 +C 15.78757003 16.48247396 16.47979007 1.55376212 0.01053030 -0.97174050 +C 14.38012979 14.89734009 16.01270013 -2.61971028 1.52392017 1.88570465 +C 14.92174995 14.59684993 14.82284003 0.00635332 -2.21374484 -1.06039025 +C 16.05191994 15.34244987 14.44895985 0.38185415 -1.11899894 0.22772399 +C 13.28300005 13.23846984 15.15549985 -0.34638983 -1.57500969 -1.64881895 +C 20.14925989 17.09187089 16.55895017 1.36379865 0.58090547 0.55387433 +C 22.32195982 16.59826012 15.74758006 -1.23752050 -0.60726944 -0.22462404 +C 21.80355996 15.79733987 14.76455983 0.78451352 0.84040105 -2.49589338 +C 20.38587009 15.89071213 14.45945990 0.17648576 -0.01408463 1.50663767 +C 22.62518000 15.46866992 13.51369998 2.45304969 0.38524879 0.55443642 +C 25.28102005 21.03182994 19.43059991 -0.15623824 -0.20822043 -0.74707774 +C 27.44454007 20.67735007 19.62417985 0.66901304 -0.19842058 -0.88145622 +C 27.38502987 20.57327013 21.00182017 -0.32289088 -0.31967549 1.88709787 +C 26.07737019 20.67791012 21.63768016 0.30630459 -1.94988124 -1.38369098 +C 29.46061004 20.18111011 20.51099994 -2.48792413 0.21338355 -1.80562893 +C 22.17807987 18.94504013 19.81513002 -0.85458731 -1.67765426 0.09148920 +C 20.07894990 18.58402014 20.99122007 2.75851462 1.27940072 -0.53538386 +C 20.58256006 19.06857004 22.14972001 0.69902393 0.13377982 1.47734804 +C 21.97482004 19.57755012 22.25602992 -1.69950612 -1.02151145 -1.53406783 +C 19.97054991 18.85665010 23.49969087 -0.07000243 0.78489724 0.30175239 +N 16.51354008 16.19176907 15.35789996 0.59384579 1.33403366 0.09462316 +N 14.69778008 15.88369109 16.88316986 -0.54603761 -0.39227520 0.16249111 +N 13.20529995 14.12634985 16.13926987 2.02099684 1.94460940 1.76012398 +N 14.29997019 13.41556008 14.32052991 -0.24128321 1.16463933 -0.25068489 +N 16.67842988 15.03825017 13.29800000 0.87837312 0.71727543 0.09745294 +N 19.65673985 16.39288703 15.48885010 -1.82631156 1.54867246 2.58151089 +N 21.55137981 17.19017788 16.71253010 -0.45456387 -1.16098180 -1.40559876 +N 25.06937004 20.87022013 20.75414986 -0.41912503 0.74298233 0.10965037 +N 26.45333017 20.89639983 18.76609016 -1.32660844 0.41224170 0.07234276 +N 28.75342994 20.38518999 19.30424015 1.55712857 0.17538619 0.05699873 +N 28.62547007 20.21006010 21.50502008 0.01738751 0.56042181 1.81091154 +N 25.77012009 20.14696001 22.86749410 -2.62920074 1.64074911 0.37002396 +N 22.62742013 19.47055002 21.03480013 0.14873768 0.25786525 -1.31838837 +N 20.79372014 18.63037016 19.79353001 1.22004304 -0.19741869 0.45526096 +O 19.80836994 15.63775003 13.42756012 -0.67887052 -1.06394438 -2.52176898 +O 19.37103986 17.68177812 17.30130989 -0.46796382 0.44608997 1.34116629 +O 22.54368010 19.94085983 23.28274343 0.36029116 0.35626006 0.31085755 +O 22.89442009 18.54202997 18.85386006 -0.30588856 1.26139747 1.03434290 +60 +Lattice="35.00657 0.0 0.0 0.0 40.53819 0.0 0.0 0.0 36.92651" Properties=species:S:1:pos:R:3:forces:R:3 energy=-403.60486981 stress="-2.169311394810237e-06 -4.939027880739378e-05 -1.1489875561165099e-05 -4.939027880739378e-05 -0.00030685943960068055 -3.45339891256014e-05 -1.1489875561165099e-05 -3.45339891256014e-05 -0.00020816381020056889" free_energy=-403.60486981 dataset=MD22 subset=AT-AT index=39 pbc="T T T" +H 15.57485007 16.58952984 17.49385989 0.62830371 0.22537424 2.05155103 +H 13.44153009 12.49999994 15.80648012 -0.06075625 0.49797210 0.38006277 +H 12.50000004 12.62837020 13.54469003 1.03061720 0.53487699 -0.47478844 +H 14.32720997 17.19723014 12.49999992 -0.21285930 -0.73276591 -0.47103622 +H 14.81282986 18.46627980 13.44312994 0.63678631 -1.08204592 0.98647254 +H 15.71842007 18.93066017 15.99179987 -1.29848032 -1.31526072 -0.50272420 +H 18.92896012 20.33847409 17.86760011 0.19681965 0.01425961 0.26237494 +H 19.58819404 21.80758012 16.08765999 0.61870482 0.38946013 0.41490773 +H 17.97854015 21.30632013 12.71436015 0.42274532 0.84530947 0.48136196 +H 19.36220003 22.24368997 13.51449005 -1.33325695 0.07722072 0.03185183 +H 17.54624016 22.81757007 13.57721010 0.62758604 -0.22075020 0.14071846 +H 20.53872604 23.57457982 16.18842985 -0.04589106 0.30211809 0.62285256 +H 17.22056004 26.24689014 14.28144000 -0.28059059 -0.09187405 -0.95982304 +H 16.05084001 28.03819006 15.60196006 0.00852769 0.34261262 0.79709585 +H 19.53841715 27.59912012 19.45276989 -0.14987771 0.06106242 0.11161253 +H 20.50676049 26.20402993 19.97782018 -0.69561892 0.29760580 -1.30224469 +H 20.91619488 23.83943001 19.06817992 0.30414540 -0.50442594 -0.72078237 +H 20.77554794 20.05617383 20.70162003 -0.14804135 0.74341667 0.65206692 +H 20.77803585 21.09810301 22.88945112 -0.09621307 -0.86577326 1.24453125 +H 22.50656996 23.92525990 23.83120009 1.93487326 0.66250186 -0.19310628 +H 21.22276597 23.09694995 24.42651008 -0.45545216 -0.66899919 0.11374845 +H 20.89662586 24.63196986 23.68173007 0.45232790 -0.42121794 -0.40628757 +C 15.15140990 16.09290012 16.68388982 -1.97702156 -1.87441099 -3.47431737 +C 14.12225000 14.50762015 15.45583004 2.25774808 1.27427167 1.95330346 +C 14.34685005 15.14465997 14.20162999 -0.00017435 -0.02425130 1.80331268 +C 14.81238002 16.47822008 14.34830985 -0.87872140 0.33554414 -0.00296216 +C 13.26100016 13.38123006 13.87635988 -2.10355289 -3.44747980 1.05594019 +C 17.28324000 19.53029014 17.02733996 -1.00005300 1.26851025 0.90827116 +C 18.74162001 21.16965211 16.00047982 -1.87585066 -1.23335084 -2.33258546 +C 18.04219994 21.04717610 14.79132014 0.99217756 1.44027471 1.19464904 +C 16.87113986 20.21517110 14.77344993 -1.42657984 -0.42279901 1.75152496 +C 18.26256000 21.96275017 13.59741997 0.43988862 -1.41598995 -0.69645794 +C 19.97954404 24.47333987 16.51096002 0.53564451 0.26718132 -1.23395108 +C 18.48057007 25.98778017 15.96243997 -0.62823165 -0.05757553 -0.76375640 +C 18.49912985 26.60693008 17.22867991 0.09839976 -0.30992950 -1.43541588 +C 19.62197013 26.17633018 18.04507003 -1.87931722 -0.80022480 0.31492963 +C 16.90367987 27.51108981 16.03557994 -0.41479839 -1.37502183 -0.26351179 +C 21.01259912 21.76733015 19.63994003 0.16994565 2.09129601 0.58616247 +C 20.96869984 21.73813982 22.07711886 0.01917575 -2.21158056 -0.99771415 +C 21.32490814 23.00109983 22.22639206 0.21255338 1.22525929 1.42874910 +C 21.17764390 23.80419016 21.03855006 1.80368962 -6.82152360 -0.95625311 +C 21.51470991 23.70591991 23.57698987 -2.20358729 -0.27157353 -0.46880333 +N 15.13854989 16.84863982 15.58647013 1.20378954 1.99264903 0.04815452 +N 14.57048007 14.86642002 16.65573003 0.81392430 0.87637676 1.78537801 +N 13.45791002 13.36786016 15.27751008 -0.90099613 -0.71055704 -2.65124326 +N 13.79447998 14.35175000 13.24898992 -0.29475262 1.30352940 -2.19807932 +N 14.76286008 17.42366999 13.37155011 -0.07231723 0.93509506 -0.69544028 +N 16.41145984 19.63774391 15.99534999 3.22312086 1.49365839 -0.61536400 +N 18.34631007 20.39153290 17.04323018 1.48417344 0.68436813 -0.29654534 +N 20.20284115 24.99200980 17.72541016 0.25217134 -0.14432143 -0.38328961 +N 19.24412007 25.00729999 15.51694009 0.45466027 -1.36991834 0.34513110 +N 17.42295997 26.51338010 15.21477009 1.65828364 0.85762226 2.44459751 +N 17.42769986 27.49638986 17.25221982 0.31895552 1.50839891 0.20257481 +N 19.95158815 26.70811016 19.21715992 0.69542055 0.70771245 1.44172727 +N 21.26611110 23.15970996 19.78850018 -0.68313776 -0.82157149 1.22482886 +N 20.79790488 21.08100198 20.84743986 0.48291561 0.55058036 -1.07616831 +O 16.08136013 20.06083694 13.86343006 -0.86527535 0.14818127 -2.80144718 +O 17.01346012 18.93348001 18.04517010 -0.24805578 -2.00634165 1.91664907 +O 20.93789790 24.92834011 21.09009983 -1.40210099 8.59840366 0.47421471 +O 20.95943710 21.29993009 18.51908013 -0.34651352 -1.33116946 -0.79720860 +60 +Lattice="32.23208 0.0 0.0 0.0 35.88464 0.0 0.0 0.0 37.93608" Properties=species:S:1:pos:R:3:forces:R:3 energy=-403.52720056 stress="8.843158623127001e-05 -3.5598522197584674e-05 -0.00018933420077527573 -3.5598522197584674e-05 0.00019275315591972468 0.00012778738457547214 -0.00018933420077527573 0.00012778738457547214 -6.047612275831307e-05" free_energy=-403.52720056 dataset=MD22 subset=AT-AT index=40 pbc="T T T" +H 17.99019492 15.21260988 17.45514002 -0.58858469 2.16057363 0.47047032 +H 17.77488785 18.89547991 14.08547986 -0.39637495 -0.81939367 -2.01788676 +H 17.56522204 21.23336995 15.05947012 0.16512314 0.69221297 -1.36759000 +H 17.57753211 20.24049005 19.47754014 0.58034878 -2.12317792 0.20524087 +H 17.97525793 18.85196010 20.52908010 -0.20265031 -0.18491237 -0.15980179 +H 17.55543702 16.39724008 20.30213016 0.77936041 0.00911625 0.93880738 +H 17.23191010 12.49999988 21.35537990 0.11197318 0.52670271 -0.07900625 +H 18.17582173 12.75913004 23.36810707 -0.18880364 0.50370474 0.59322835 +H 19.73208002 15.32291999 24.68349095 -1.08929128 -0.08910557 1.09806400 +H 18.42810802 14.24018997 25.43608018 0.37913521 -0.37730280 -0.81132246 +H 18.15095983 15.84071991 25.37198983 -0.85161629 1.92143419 -0.00121176 +H 13.25989995 18.12905111 16.38358992 -0.19424012 0.13814980 -0.02339878 +H 14.62974014 20.63909986 12.49999982 -0.27141507 0.67106944 0.73696101 +H 14.87463014 23.14637006 12.64760000 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17.28886386 14.50014009 20.67223000 1.42480500 0.36941180 1.60128278 +C 18.00813401 13.71960001 22.86246996 -0.46192922 -3.25708313 -1.64895793 +C 18.29640871 14.92365995 23.31407813 -0.43669897 -0.73338981 2.79596212 +C 18.14384234 16.00801984 22.47379016 -1.55811310 1.93129167 -3.17548994 +C 18.60638011 15.10984991 24.77147117 3.00505771 -1.20010141 -0.47132006 +C 13.29642986 19.16547989 16.02838985 -0.05550913 0.41872636 -0.53270783 +C 13.84220987 20.64542991 14.46152011 -0.36048415 -1.65613188 1.75678773 +C 13.65995002 21.68751985 15.40460992 0.71459923 1.31860551 -3.07673151 +C 13.13441015 21.41126016 16.64271990 -1.69967383 1.95001398 1.67810958 +C 14.42478989 22.55290988 13.56219981 0.75052764 0.95560577 -1.32618262 +C 13.37053012 18.02626709 20.06472996 -2.19850213 0.39281114 -0.92517595 +C 13.91180989 18.90804994 22.26649983 -0.00289161 0.78065999 0.42464893 +C 13.72342015 20.22387008 21.94215014 0.13283166 0.31948605 -0.49613463 +C 13.26400986 20.47357011 20.58376989 0.41932294 -0.87790006 -1.71664524 +C 13.83026015 21.53825985 22.68942984 -2.13405751 1.71984897 -2.60580312 +N 17.76188092 17.08435486 18.54260014 0.11632642 0.41325881 0.86268338 +N 18.02228711 16.87129483 16.19151993 0.07595418 0.32601442 -0.61109627 +N 18.05235384 19.07629005 14.99825002 -0.19686971 1.01281594 4.06698660 +N 17.78847786 20.43295014 16.88584996 -0.14646715 -1.12082991 -0.58166128 +N 17.76427802 19.19172018 19.59406005 -0.46959739 1.94567745 0.14759747 +N 17.80411203 15.71809994 21.09621008 -0.38095555 -0.61345754 0.48313956 +N 17.53571615 13.45078997 21.58698991 -0.04513366 0.33218382 -0.21349093 +N 13.04390988 20.12316988 16.97545005 0.04129401 -1.48325887 -0.49418018 +N 13.58970988 19.32493006 14.69999011 0.38152887 0.71505433 1.36729983 +N 14.38057005 21.18542987 13.34750019 -0.09424290 -0.19095617 -0.93094574 +N 13.98049999 22.91250017 14.76978984 0.58240382 -0.44425539 -0.73763277 +N 12.56733989 22.41642014 17.48390999 1.44051819 -1.44779020 -2.18261544 +N 13.31903003 19.38067003 19.67380018 0.36668079 -1.17665061 1.87497162 +N 13.67150007 17.86927610 21.37930998 0.68739626 0.42101317 1.11041991 +O 18.13636966 17.17803387 22.82673986 0.53597154 1.56388282 0.50513564 +O 16.75227999 14.41462018 19.60070987 -1.18103229 -1.18545694 -1.72361173 +O 12.93908987 21.58812012 20.15533991 -0.31930073 0.28312222 0.01043474 +O 12.91426988 17.06927793 19.40307996 1.03181380 0.93542337 0.04818884 +60 +Lattice="30.853166 0.0 0.0 0.0 40.66469 0.0 0.0 0.0 34.480953" Properties=species:S:1:pos:R:3:forces:R:3 energy=-403.37182431 stress="0.000214815998143917 6.50221883452414e-05 -5.5978828323694396e-05 6.50221883452414e-05 8.138336205086635e-05 -2.448751248186982e-05 -5.5978828323694396e-05 -2.448751248186982e-05 0.0001335149740814393" free_energy=-403.37182431 dataset=MD22 subset=AT-AT index=41 pbc="T T T" +H 17.36815700 14.47377010 16.72072992 0.05878785 -0.64089280 0.71367128 +H 15.84848986 12.49999998 21.20628986 1.06655012 -0.95036954 0.78569341 +H 13.64336010 13.31814996 21.98095309 0.90744183 1.25605167 -1.49553638 +H 12.72814011 15.66616006 18.47200994 -0.51037844 0.29562282 -1.07637135 +H 13.04912997 16.43490000 16.86892009 0.60943710 -0.43443561 0.27203428 +H 15.69733989 16.74516020 16.11999000 0.01751888 0.62727378 -0.55381176 +H 17.98003298 19.37498515 13.86841998 -2.08728268 -0.44106534 1.10081434 +H 15.83106986 20.63912999 13.30036007 0.81920055 0.75944049 -1.02255402 +H 12.50000008 19.46992012 14.21189992 -0.00251955 -0.03555744 -0.56862914 +H 13.31031004 19.47964996 12.49999991 -0.11074924 0.40025875 1.53406722 +H 13.37229992 20.87578995 13.68363000 -0.46939710 1.50934412 -0.47043960 +H 17.75860197 23.67931005 18.74127998 0.11973042 0.08688625 -0.39764765 +H 15.97017012 28.16469002 17.09219013 -0.11846132 -1.26417158 0.16765978 +H 13.63857014 28.06052985 16.61155012 -0.33787574 1.11537905 -0.45318488 +H 12.66714001 23.53660993 17.78835988 0.13999019 -0.29485160 -0.04624914 +H 13.77138994 22.20428992 18.39994992 -0.93132965 0.65616584 -1.09697639 +H 16.05064012 21.42186997 18.30457009 -0.26708632 -0.91722351 0.40972778 +H 17.89084141 17.81816596 19.35556988 0.00228267 0.81041268 -0.20015710 +H 15.89935995 16.92379002 19.95471988 0.30464843 -0.94734767 0.47409321 +H 12.87949001 18.33088101 20.97269003 0.98027697 -0.58684997 -0.54595300 +H 14.07421006 16.86612993 20.65766997 -1.39261306 1.50051418 -0.23599982 +H 12.76554988 17.34135986 19.52353005 0.88352424 0.84228551 -0.20772029 +C 16.55275009 14.28759983 17.44829010 -1.06843809 0.94581517 -0.77275260 +C 15.56479007 13.54552983 19.29798014 -0.69275176 -0.15165130 0.62610949 +C 14.41795999 14.34554986 19.05848992 2.52326172 -0.27349773 -1.66148441 +C 14.36642009 15.00818993 17.79863003 -0.96668427 1.15842030 0.75601723 +C 14.16131996 13.72495016 21.01885002 -1.06289307 -2.13180785 2.66018419 +C 16.98398294 18.08105911 15.21640008 0.34554945 0.81553944 -1.47932418 +C 15.86772002 19.76167992 13.89220011 -1.53397170 -1.27045994 1.05475970 +C 14.60321999 19.36749593 14.30483988 -0.54327375 -1.25522458 -0.08428001 +C 14.39339007 18.24914010 15.22894011 3.56665231 -0.59719840 -0.63963653 +C 13.35239006 19.81871987 13.60159016 0.20161585 -0.57770960 -0.30742325 +C 16.88303601 24.14694992 18.27323001 0.48101463 0.83776688 0.52261742 +C 15.87165010 26.01826983 17.50738011 -0.76856676 -3.87563347 1.57757577 +C 14.62639010 25.22502006 17.48991999 -0.26812123 3.32615761 -1.01647780 +C 14.61602004 23.90898016 17.88180016 1.79737848 -0.00370181 -0.26924435 +C 14.16253002 27.17872988 16.87813996 -2.54955743 1.45566350 -0.24302274 +C 17.24023700 19.80155002 18.87290998 0.61937626 -0.05730075 0.76677060 +C 15.91628013 17.95286408 19.69192985 -1.81420270 1.09680729 -0.11597271 +C 14.70570001 18.63940889 19.73545999 0.67989050 -0.35495105 -1.85787910 +C 14.71578005 19.92086998 18.96621992 0.95495903 -0.80455715 1.24953647 +C 13.53850993 17.80023283 20.20113008 -0.37211169 -0.74385291 1.65429545 +N 15.46549008 15.10139990 17.07481000 1.85950131 -1.35321485 -0.26676491 +N 16.65482008 13.43736012 18.48415999 -0.39180095 0.63385952 -0.03557332 +N 15.29216995 13.04667005 20.61245992 -0.51350447 1.92866136 -2.40587238 +N 13.62466987 14.50483020 20.11451014 -1.33229182 -0.48073786 1.00182360 +N 13.20938008 15.66602994 17.55225983 -0.39104758 -0.24739944 0.93546698 +N 15.73003993 17.61632108 15.49552994 -1.38003243 -0.64555275 1.42134513 +N 17.00534691 19.11236689 14.25547005 1.00754420 1.37616139 -0.90513252 +N 15.80229990 23.33703007 18.26909988 0.82921115 1.19460826 -0.26406635 +N 17.05800586 25.48733008 17.95361985 -1.37439525 -0.80094421 -0.30187285 +N 15.46377001 27.25678982 17.17986002 1.71848222 1.81997670 -0.52960826 +N 13.48629002 26.08745998 17.05360008 2.88429470 -2.37120263 0.86474016 +N 13.59064993 23.10693014 17.83740007 -1.67372450 -1.47304925 0.99177248 +N 15.99615003 20.37370018 18.57172989 1.09767303 0.88621648 -0.06371962 +N 17.08516189 18.44855039 19.27004988 0.87809546 0.01076068 -0.25686355 +O 13.38854997 17.72729990 15.70687991 -0.24352112 0.58451298 -0.33309024 +O 18.08807213 17.70363793 15.57959003 0.30570105 -1.20372639 1.06754126 +O 13.75877994 20.65456997 18.72198995 -1.03055553 -0.33701493 0.17973823 +O 18.35316592 20.35757988 18.90814986 -1.46045139 -0.40740880 -0.60676325 +60 +Lattice="30.900066 0.0 0.0 0.0 41.99424 0.0 0.0 0.0 33.26886" Properties=species:S:1:pos:R:3:forces:R:3 energy=-404.18912095 stress="-6.38799297601135e-05 8.647092848653806e-06 2.0958918988115598e-05 8.647092848653806e-06 4.055640879814791e-05 -5.5138714953841375e-05 2.0958918988115598e-05 -5.5138714953841375e-05 2.826567271802248e-06" free_energy=-404.18912095 dataset=MD22 subset=AT-AT index=42 pbc="T T T" +H 17.27400395 15.30296982 15.74828996 0.15485601 -0.31431476 -0.21160737 +H 15.72582999 12.50000002 19.27558990 0.57307890 -0.71109964 0.24993866 +H 13.61533015 13.22697995 20.57608993 0.11439658 0.00123360 0.24912469 +H 12.49999999 16.58713982 17.24103011 1.56221601 1.13047265 -0.90249552 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13.74459996 21.31582017 13.13940984 0.65265977 1.76692211 0.21910998 +C 17.09399685 24.87949001 16.75794996 0.51569002 1.16006955 -0.87608778 +C 16.24435010 26.92720012 16.53390015 0.13184004 -2.33277144 0.21636230 +C 14.93259007 26.37482007 16.41824995 -1.02427396 1.13537638 -0.54288682 +C 14.78088002 24.96129983 16.59731992 -1.20117942 1.43838264 -1.37224604 +C 14.72234015 28.52564997 16.05261985 0.78496348 -1.99588875 0.34522196 +C 17.39576597 21.07613006 17.60361011 0.15069091 0.33333091 -0.47538621 +C 16.40427988 19.29441315 18.87304002 1.03743833 -1.88066024 0.12333037 +C 15.19675999 19.85692179 19.05341014 0.13444451 -0.88536285 -0.19534696 +C 15.02796993 21.13515003 18.40256012 1.61049555 -1.52462265 -0.22200384 +C 14.14714006 19.13946112 19.85655003 0.63141038 -0.87298893 -1.75631314 +N 15.48498005 16.11456016 16.20598996 0.00682487 -0.48723871 1.30728261 +N 16.36155003 14.00761003 17.07441999 0.97088625 0.26273271 0.10334885 +N 15.16077995 13.27347009 19.00876999 -1.31719366 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18.48010983 -1.86704826 1.96341236 -0.39734334 +O 18.40006601 21.60549013 17.12966992 0.39126224 0.53958907 -0.43056845 +60 +Lattice="38.5815 0.0 0.0 0.0 39.9516 0.0 0.0 0.0 37.826726" Properties=species:S:1:pos:R:3:forces:R:3 energy=-404.50515741 stress="-7.990692058412041e-07 -7.142942202143512e-05 0.0001161895870800114 -7.142942202143512e-05 -6.119830281323252e-05 2.523221190171545e-05 0.0001161895870800114 2.523221190171545e-05 -1.1622239245197704e-05" free_energy=-404.50515741 dataset=MD22 subset=AT-AT index=43 pbc="T T T" +H 18.37150988 14.93405990 19.36801982 -0.35918377 0.13043444 -0.64442442 +H 13.83149013 13.26771981 20.05695987 -0.00828871 -0.14261008 -0.65131311 +H 12.50000012 12.49999988 17.83407988 0.11340572 -0.04678056 0.85422936 +H 16.40057010 13.10573006 14.84332984 -1.02786698 -0.41108331 -0.59952044 +H 17.91795001 13.76589988 15.12519985 -0.15165459 -0.35792128 0.05742233 +H 18.65916004 15.49728996 16.61886000 0.30258352 -0.37524177 0.08625906 +H 21.02967994 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41.76494 0.0 0.0 0.0 33.89973" Properties=species:S:1:pos:R:3:forces:R:3 energy=-403.31342664 stress="0.00010723269692589437 0.00011057133633091147 5.0951604798251716e-05 0.00011057133633091147 -0.0002416220190547422 7.511927738647478e-05 5.0951604798251716e-05 7.511927738647478e-05 -2.840470857531065e-05" free_energy=-403.31342664 dataset=MD22 subset=AT-AT index=44 pbc="T T T" +H 17.32600997 15.07867987 16.41763992 -0.65324031 0.19049733 -0.42521043 +H 15.55642000 12.50000013 20.31155986 1.99171658 -2.59846962 1.14320426 +H 13.58944004 13.50343998 21.39973001 -0.26377860 -0.54790500 0.86413636 +H 12.49999989 17.24614995 17.84218013 1.96131927 -1.61378200 0.23748111 +H 13.69603998 17.41611989 16.69101005 -0.11095072 1.09343148 -1.59330178 +H 15.85914003 17.66073005 15.62370010 -0.68419909 -0.95541779 0.06430567 +H 18.28019093 20.63807995 14.49113996 -1.77349804 -0.33178775 -0.14573397 +H 16.36185993 21.87984016 13.34375986 0.29181588 0.27250655 0.01748860 +H 14.22538000 21.63895001 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0.18061897 +N 15.98108006 24.23929991 17.47142014 2.54130754 0.84487350 0.76201462 +N 17.41046593 26.32025015 17.50422017 -1.92156963 -2.81205341 -0.41949034 +N 15.93748015 28.15529010 16.88517991 -0.60252649 1.96566838 0.17105705 +N 13.81182002 27.22529014 16.88088990 2.41887108 -1.82492421 -0.16927383 +N 13.67157012 24.23131988 17.00378015 1.91481050 -1.63270476 0.72223104 +N 16.12147010 21.55439981 18.49370989 -3.05594699 0.90993805 -0.20248120 +N 17.43530807 19.74984701 18.89096015 1.37164065 -0.21007491 -0.00765669 +O 13.57931014 18.70575901 14.93521998 0.62060910 0.49038130 -0.07999601 +O 18.14102016 18.52692404 15.47642985 -0.23522522 -0.53005846 0.63615064 +O 13.87899000 21.53689988 19.01154013 -0.41191783 0.73813439 -0.17979749 +O 18.23986610 21.72789012 17.95781008 2.17619553 0.32149016 -0.67185874 +60 +Lattice="32.954424 0.0 0.0 0.0 36.53484 0.0 0.0 0.0 36.302513" Properties=species:S:1:pos:R:3:forces:R:3 energy=-404.03176361 stress="1.0140430080603509e-05 1.1222308306447609e-05 4.547364444977426e-05 1.1222308306447609e-05 -0.00021817006031798415 0.00011599586936127137 4.547364444977426e-05 0.00011599586936127137 -5.65774639469761e-05" free_energy=-404.03176361 dataset=MD22 subset=AT-AT index=45 pbc="T T T" +H 19.19843806 18.63756067 19.72947014 -0.22372490 1.57842350 0.28108061 +H 19.41376589 14.68197995 22.66081711 -0.04871699 0.48616589 0.37879763 +H 19.84703913 12.49999983 21.42831012 0.13826337 -1.76714627 1.36548066 +H 19.55719969 14.15992997 17.06824000 0.19180374 0.13107709 0.02407953 +H 19.31797002 15.68582984 16.22134013 0.43190094 -0.32885046 1.69571115 +H 18.79110688 17.88529517 17.11896006 0.12447862 0.44990656 0.78283408 +H 15.92169993 20.75271016 16.57710984 0.25770007 -0.56548806 -0.50242484 +H 14.91330016 19.34626314 14.90048989 0.27095890 0.60097300 -0.07273342 +H 15.77125014 16.38047991 13.62111999 0.17362209 0.17864091 0.00333500 +H 16.37815990 17.60140996 12.50000001 0.55988149 -0.00017576 -0.13276920 +H 14.89975985 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23.54766008 19.88879014 -0.71281053 -0.28760160 -0.18004773 +H 25.44291982 24.14495992 22.14662010 -0.41297964 -0.15455604 -0.02647238 +H 21.08608002 24.19206001 23.98682918 -1.52636223 -0.04695685 -1.64589813 +H 19.46192308 24.30438982 23.12724988 -1.15361976 0.10181514 0.31877985 +H 18.49252284 22.93624015 21.29540985 -0.13705232 -0.68723579 -1.11774646 +H 14.78825990 21.11719004 19.97174010 2.16035040 0.59596142 0.70590313 +H 13.57889003 22.17929009 21.80540985 1.85879130 0.11855282 -0.91876954 +H 14.33426983 23.79729001 24.27088204 -0.44879070 -0.97384105 -0.09219865 +H 13.86228988 24.96875010 23.05330989 -0.19893392 0.38520903 -0.09814124 +H 15.54567002 24.85772982 23.78650105 -1.00235029 -0.06409458 -0.81472238 +C 12.57309987 17.85351017 17.95488996 0.53561948 0.65429208 -0.41926452 +C 12.68503983 15.69212982 18.55437006 1.01411316 1.18305769 -5.76941928 +C 12.99163001 15.47978992 17.10764986 -0.31082921 -1.47302820 0.25721103 +C 12.93898990 16.48794996 16.12515984 0.58478448 1.15060303 0.41275597 +C 12.90442010 13.55694013 17.96520015 0.05881595 -2.11208106 0.43667885 +C 15.13430995 20.43425388 17.22016986 2.54262749 0.95956778 -3.84681108 +C 17.02113017 20.83750006 15.76993989 1.50636129 2.28390994 0.52841233 +C 16.41407001 20.56662011 14.61770003 -1.90925659 -2.05918770 0.56029101 +C 15.12336987 19.80010090 14.71770985 3.36489872 3.84472944 4.24278500 +C 17.20868999 20.57613117 13.42330016 1.59423068 -1.75719043 -2.55588273 +C 20.74627992 22.46685001 19.91939014 1.25876630 -0.04740087 -0.85886973 +C 22.79974013 23.07459988 20.55688986 -0.29252459 -0.62178108 0.32045384 +C 22.33740982 23.23979997 21.87554994 3.19321184 0.56330342 1.87700196 +C 20.97808992 23.34213987 22.06344988 -1.39064392 1.48855956 1.32870452 +C 24.42319019 23.81364999 21.89234982 -0.48484420 -0.71418985 2.02930188 +C 16.80537003 21.87315991 20.38201012 -1.11316762 0.30231232 0.62621949 +C 14.68098995 22.46583011 21.55369993 -1.43570419 -2.36781743 -0.67773692 +C 15.21113981 23.47903981 22.20172017 2.89915445 1.53150412 1.90090316 +C 16.75055996 23.62815982 22.07168987 -1.56227010 -1.35680420 -0.44151069 +C 14.65245991 24.29005990 23.35661414 1.50438849 0.79129671 0.11108270 +N 12.77594993 17.77128012 16.61339001 -0.62446471 -1.45619003 0.62015866 +N 12.55601986 16.96573984 18.95020014 -0.71302398 -0.85589056 1.37645656 +N 12.62129990 14.40817018 18.95983007 -0.45043206 0.93895278 3.42085803 +N 13.15284985 14.10095003 16.83558983 -0.09846602 1.65674578 -1.36926524 +N 13.12092999 16.32923008 14.76803999 0.06550357 -3.10841180 1.98252758 +N 14.57271983 19.93206284 16.05590998 -0.43193669 -0.38553478 -0.48795501 +N 16.45763986 20.92331998 16.98908988 -0.84720752 -0.24211885 2.29302822 +N 20.21697619 22.91053996 21.03284002 -1.32307145 0.52342050 1.74893743 +N 22.04593003 22.56975006 19.56107995 0.11365070 0.33725680 -0.20651984 +N 24.13753995 23.46081014 20.59920983 0.17683494 0.25264787 -0.02635712 +N 23.44318983 23.61169006 22.81372994 -0.59933628 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14.36886994 25.03605000 18.03071999 0.83871764 -0.11190770 0.06248522 +H 16.02018007 24.93779001 18.67221003 -0.02693577 -0.24736303 0.21230645 +H 18.30707011 24.15540988 18.44170015 -0.08542928 0.49511417 -0.55483404 +H 21.58465392 22.12202015 19.49721007 -1.04132469 0.18738891 -0.11519743 +H 20.49454490 20.48876689 20.44366016 -0.95342211 -0.08759466 -0.43531150 +H 17.34315997 19.46941696 19.91693001 0.10889356 0.43896904 0.91718250 +H 16.62685009 20.85946716 20.95230004 1.21250496 -1.62700269 0.25659904 +H 18.23665000 19.88372390 21.52409988 -1.04588581 -0.74818565 0.47799546 +C 21.72929388 17.44859011 18.53602993 1.20633052 1.73310569 -1.74395612 +C 21.39843492 15.45782991 19.38387988 -0.70264079 -1.37945889 0.80646961 +C 20.03669992 15.45072991 19.05925016 -1.19795897 0.17675213 -1.84324448 +C 19.61021986 16.57124987 18.25907001 0.64041783 -0.84780136 1.34657572 +C 20.30444197 13.54553000 19.91163994 1.59822308 0.42784514 -0.98512284 +C 21.21344989 20.97844607 16.64049016 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17.58001994 20.23129659 20.71696011 -0.43573499 1.54629105 -0.75860624 +N 20.49131498 17.54458993 18.10641000 -0.12046049 1.96401771 -0.79742304 +N 22.27218004 16.43103004 19.11065002 1.55416292 -2.01819271 1.87118574 +N 21.57520385 14.17315991 19.95714003 0.65574000 0.07468446 1.25464693 +N 19.39003001 14.21053995 19.25042001 0.64720915 1.32625005 0.84583873 +N 18.45012987 16.76518010 17.66669002 -2.84717602 -2.72644007 0.93518359 +N 20.12485014 20.17806856 16.70736010 -0.60307786 -1.46489316 1.26769678 +N 21.11307073 21.77540010 15.48001010 0.20914984 -0.33370046 1.46028043 +N 17.24939995 25.25878989 16.53841003 -0.96274190 -0.01785172 -0.86646432 +N 16.95508983 25.94439982 14.23483012 -0.44549452 -1.01448087 -0.43295619 +N 14.57812001 26.15509998 13.48659014 2.37139244 -1.13973811 1.48370906 +N 13.64055995 25.49639014 15.47311002 -1.64411236 1.12512120 -1.12418341 +N 15.39011005 25.00392996 17.89076015 -1.41829537 0.19073758 0.65896461 +N 18.72925015 23.34720010 18.87705008 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17.43929599 18.61272010 18.80607010 -1.26254921 0.82735706 1.57128166 +C 20.45294996 16.54772906 14.04595002 0.57053586 1.52989032 2.48952226 +C 21.12624003 18.49060015 15.69235983 -0.78285825 -0.78294133 -1.38937050 +C 21.05960988 19.12304986 16.86020695 -0.38474173 1.97976233 1.80066221 +C 19.63223999 19.85985008 18.80106015 1.11274577 -0.64269292 -0.54359870 +C 18.32846993 19.82151997 18.90409008 -1.61349241 -0.31436569 1.13617876 +C 16.90028017 18.33776214 20.29421989 -2.89856088 1.20997610 0.12493210 +C 14.82618997 19.74715986 20.21398986 -2.19299983 1.71277046 -1.61521935 +C 15.67186015 18.81672004 20.86548989 4.70546573 -2.07143395 -0.75839328 +C 14.95513010 13.89806012 18.08032100 -1.35566020 3.41068309 1.54281077 +C 13.56943015 19.09080993 19.53158006 1.15657828 0.63914477 -2.54600461 +O 14.35541008 13.52510003 19.23085988 -0.91787242 -2.79944015 0.26649612 +O 15.71754988 13.17111983 17.55846505 2.45155533 -2.15288232 -2.69449777 +56 +Lattice="34.87496 0.0 0.0 0.0 35.4341 0.0 0.0 0.0 32.61988" Properties=species:S:1:pos:R:3:forces:R:3 energy=-324.36397501 stress="0.00012840202342815263 -0.0001635204612267926 -3.9683596161984395e-05 -0.0001635204612267926 -9.725139412045527e-05 -3.219149457707528e-05 -3.9683596161984395e-05 -3.219149457707528e-05 0.00013088965178838292" free_energy=-324.36397501 dataset=MD22 subset=DHA index=49 pbc="T T T" +H 16.68811999 13.50520015 14.36180998 -1.10641321 -0.82531041 -0.63893991 +H 18.27205384 12.67082986 14.62235997 -0.34165389 0.06371204 -0.36045163 +H 15.20625016 12.49999993 16.46387419 0.10545942 1.06360868 -0.39674476 +H 14.99940014 14.02756009 15.30718988 0.46245259 -1.21229014 1.94300486 +H 15.09111989 16.47410611 16.75604393 -0.89790553 -0.59420809 0.92855587 +H 13.51647988 17.23421255 17.07619403 0.88994999 -0.78708054 0.75556853 +H 16.59274988 18.71821994 17.44216886 0.45187055 -1.03748299 0.58765935 +H 17.10955215 17.01058795 17.42747295 -0.29956805 -1.57104666 -1.48862240 +H 18.23948097 14.00533015 12.56477003 0.01352803 0.88542803 0.67794968 +H 19.30827016 14.93501995 13.72715988 0.19361195 -0.05189411 0.15838277 +H 18.73863198 14.26271991 16.45900013 -1.16779891 0.18715612 0.00337871 +H 20.09954010 15.78121000 17.53320996 0.30903046 0.28371942 0.58552548 +H 19.03691995 16.75421692 16.59110412 0.21047273 0.25513375 0.75677323 +H 16.64211992 14.47368001 17.90327011 0.22847618 -0.11658786 -0.23344645 +H 13.14009989 13.29794008 17.45078997 0.66446993 -0.42059388 -0.64870209 +H 12.49999999 15.36305998 18.01680001 -0.66690270 -0.32822509 0.51251638 +H 13.98993013 16.82774586 19.62281991 -0.78291477 -0.52884196 1.27071128 +H 18.91815013 19.55293005 16.67138686 0.55797422 -0.59989872 -1.20150373 +H 18.97954994 19.00872996 14.85806013 -0.63545190 -0.23970107 0.27759625 +H 16.14480996 17.63775309 20.11988001 -0.16070820 0.70347423 0.35934613 +H 18.04569616 18.69174996 19.74938015 0.33330764 -0.66718417 -1.24508720 +H 20.20658007 18.04109803 19.25939008 0.70136362 0.03678736 0.10431689 +H 21.91752992 17.00688615 16.64885207 1.33365835 -0.38533244 -0.31585003 +H 21.64627004 18.93694012 15.18730987 0.08149823 0.23556525 0.27518484 +H 20.00041012 20.93854014 14.21216008 0.28992570 0.48362334 -0.82793823 +H 19.52557987 22.49337994 18.07009992 -0.32589621 0.55478162 -0.17944747 +H 19.89434002 20.78791013 18.17472003 0.83262085 1.55892096 -1.35734315 +H 20.46537006 22.78803007 15.68138394 -0.04404396 -0.53953157 0.45572113 +H 22.15809983 22.93410007 17.59401995 0.21037005 0.88978558 -0.80328932 +H 22.37496001 21.39748012 18.26738006 -0.05896344 -0.40122655 0.22970835 +H 21.55721996 22.69511017 19.17802012 -0.10351087 0.21273272 1.09384999 +H 15.82200001 16.49332202 12.49999999 -0.47235019 1.11321687 0.25752437 +C 17.70918593 13.62837015 14.61807013 1.10700959 -0.00116099 0.99524977 +C 15.21983988 13.63668015 16.42406424 -2.16715244 0.71334692 -1.24232210 +C 14.23704991 16.42148895 17.52296015 0.93532030 3.94928070 -2.05583194 +C 16.88588612 17.79570697 18.07736991 1.25983416 2.79299330 0.53334009 +C 18.29727889 14.57102989 13.54138999 -1.65258495 0.97051804 0.20458859 +C 17.69806012 14.08038985 16.06062397 0.05532440 0.36203189 0.80290130 +C 19.88536007 16.84488817 17.32845302 -1.11134233 0.72851537 -0.43154092 +C 16.57502991 14.15340004 16.85214014 1.05003385 -0.35618214 -0.41202788 +C 13.88981005 14.07013983 17.18709412 1.01983615 -3.46792353 -0.55701462 +C 13.48284995 15.22096995 17.61099990 -0.41332368 0.83835140 -0.06812622 +C 14.71711001 16.86864815 18.85969999 -0.27165356 0.95436614 -1.08676318 +C 19.51106003 19.45441014 15.70389297 1.54837001 -0.63877396 0.60795289 +C 15.83192996 17.55354998 19.08443009 0.55480159 -1.31263716 0.31667847 +C 18.20861314 18.07330090 18.78823995 -0.47537406 1.49968163 1.61459724 +C 19.48292988 17.73164389 18.52651010 -1.34209548 -1.54218471 -0.79731771 +C 20.98437015 17.49562798 16.54809187 -0.62776922 0.07244241 0.41317076 +C 20.83399002 18.61961995 15.84907296 -0.97851285 0.06810479 -0.47113041 +C 19.98072007 20.79320009 15.26902984 -0.78014704 1.15814234 1.94322703 +C 20.23780014 21.79441007 17.63486003 0.60539198 -1.54695924 2.02586833 +C 20.20765004 21.80314990 16.15133301 0.26681596 0.29134758 -1.65315252 +C 17.33054186 15.86635991 13.54667995 0.93528628 0.53616445 -1.32029474 +C 21.66925996 22.22698000 18.22713006 -1.20053936 -1.14702863 -1.03102554 +O 16.34788999 15.70332018 12.60707997 0.53534393 -1.83263805 -0.05597488 +O 17.44313916 16.94870796 14.12018996 0.34116809 -1.31100826 0.18904048 +56 +Lattice="39.44042 0.0 0.0 0.0 32.23436 0.0 0.0 0.0 35.82465" Properties=species:S:1:pos:R:3:forces:R:3 energy=-323.92187387 stress="-0.00011067110685428872 0.0001025799140159317 -5.8202284810171665e-05 0.0001025799140159317 -1.3154829328040086e-05 -0.00014575702639038285 -5.8202284810171665e-05 -0.00014575702639038285 5.160573992068079e-05" free_energy=-323.92187387 dataset=MD22 subset=DHA index=50 pbc="T T T" +H 16.36508999 15.86217591 15.30909994 -0.56011607 -0.34169386 -0.69572340 +H 15.39249988 16.23117875 13.75150004 0.55558999 -0.87084063 -0.82256328 +H 17.71814999 18.72901995 17.13041511 -0.51165598 0.57887842 2.40107865 +H 18.38008014 19.17950996 15.71258008 0.45386368 0.11649527 -0.64048218 +H 19.06410008 17.41639007 13.04224004 -1.21725672 -0.30673186 -1.34451952 +H 19.50300411 18.60427007 14.18822008 0.31887050 -1.33789096 -0.20469460 +H 21.45195996 15.84041514 15.79427604 -1.33505922 0.05861819 0.34216060 +H 22.97598985 16.72403115 15.93430887 -1.00095377 -0.27163783 -0.68529539 +H 13.36065013 16.53476808 14.96292993 0.09383012 -1.09313188 -0.08067947 +H 13.86362000 15.86489585 16.50037595 1.09507899 -0.08354440 -1.86453178 +H 14.53302016 18.13658013 14.63999005 -0.83336175 0.79563484 -0.58333266 +H 23.77564989 15.91962302 17.50357398 0.08602647 -1.33140983 0.48243204 +H 23.54463986 14.16616990 18.09270999 -0.21000798 0.05594824 0.59051624 +H 16.03255992 19.73436000 15.30164017 0.11956895 -0.51936651 0.48133915 +H 18.02339005 16.38131286 16.90439883 -0.12237012 0.31365944 -0.69057431 +H 19.36879901 15.60753607 15.27205009 0.22471599 -0.27766689 -0.74138842 +H 21.07453092 18.04784990 12.49999993 0.89047411 -0.43125681 -0.05783385 +H 25.32376013 14.55592006 21.40433992 0.79563807 -0.66499318 0.61740186 +H 24.19427997 13.99016997 20.11233001 0.69468512 -0.63506764 0.42107461 +H 23.10645008 17.13071112 13.37783999 -0.68635730 -0.78219063 0.73152253 +H 23.31857999 14.48726989 14.07566011 -0.25379872 -0.40387056 -0.36689760 +H 24.70685004 13.58170003 15.66786984 -0.07341277 -0.00646416 0.25836190 +H 26.44237997 15.03552994 17.30641589 -0.25704468 0.26009368 -0.03583410 +H 26.94042018 15.25570996 19.49875013 -0.06121439 -0.53312820 0.69855587 +H 23.17096002 15.86627612 19.95157012 -1.55167104 -0.73894107 -0.80161223 +H 25.64939009 16.95339796 22.54459984 0.15691722 -0.22501387 0.43490998 +H 26.12320009 17.86318989 21.15729994 -0.92196243 -0.38290462 0.00727740 +H 23.18341018 17.70277012 20.97465012 0.38852790 -0.09677662 0.26931587 +H 24.49050987 19.72083994 21.77390988 0.82798033 -0.65747823 0.98417836 +H 25.82345013 19.44278990 23.08099015 -0.34308147 -0.26779669 -0.77657405 +H 24.18058981 18.84009988 23.32465007 0.42270590 0.13796111 -0.58400747 +H 14.58944994 12.50000000 15.27877007 -0.57753989 2.12736977 -0.48392533 +C 15.46248020 16.28866132 14.82662000 0.02711640 -0.16793931 1.62056008 +C 17.71711981 18.43018003 16.13599806 -1.87474402 0.51699788 -2.01725277 +C 19.66388395 17.49102003 13.90591002 -0.38354896 0.39159856 2.23523619 +C 22.32486007 16.07707014 15.24073003 2.06929192 1.03168465 -0.35566041 +C 14.10393008 15.76909597 15.33138001 -1.43208930 0.68763860 1.73756977 +C 15.46229009 17.75477993 14.99696012 0.16195480 0.72917094 0.54733193 +C 24.17865999 14.84019004 17.52412193 0.44042585 1.18788160 -3.04740075 +C 16.30177983 18.67034987 15.48944015 1.33872871 0.17813889 0.28818052 +C 18.21876014 17.06126413 16.03984184 0.75779856 -0.54657175 0.11531694 +C 19.01432982 16.61387603 15.05515010 1.58421589 0.63420855 -0.22419967 +C 21.09602200 17.37989014 13.37591011 -3.00196586 1.04415518 0.45040634 +C 24.92684002 14.76007992 20.43130016 -0.74125934 -0.94772122 -0.34558844 +C 22.15119996 16.84047101 13.92427015 2.53762574 -0.13320983 0.37604495 +C 23.17800013 14.84525986 15.08682984 0.47940917 0.69193989 -0.20915054 +C 24.02706995 14.37865009 16.00160010 0.83966836 -0.33051231 1.70961308 +C 25.62058005 14.95284010 18.02661996 -1.28655819 -0.87855402 -0.22989801 +C 25.90893015 14.90949005 19.33324992 1.33242223 1.04261916 -0.67437240 +C 24.00377012 15.86883714 20.59209014 -0.58437335 1.24542245 -0.60304478 +C 25.23316982 17.67530999 21.83890009 1.53901412 -0.07659262 -0.07162095 +C 24.05852013 17.04899412 21.17015992 0.36304432 1.85601386 0.15257207 +C 13.63839982 14.32531996 15.08715011 1.51694098 1.25204337 0.42350887 +C 24.96513983 18.98419004 22.52248994 -1.60157618 1.32850441 0.80912295 +O 14.71217985 13.51214988 15.14811005 1.28841189 -2.14663231 0.32309782 +O 12.49999982 13.98347006 15.00590016 -1.97756279 -0.77514666 -0.27002821 +56 +Lattice="39.04089 0.0 0.0 0.0 31.87338 0.0 0.0 0.0 33.8468" Properties=species:S:1:pos:R:3:forces:R:3 energy=-323.56124716 stress="3.814243024560305e-05 3.5069541816147814e-05 7.653296672046908e-05 3.5069541816147814e-05 0.00013149714411311427 6.669455702495793e-05 7.653296672046908e-05 6.669455702495793e-05 -6.747085096399879e-05" free_energy=-323.56124716 dataset=MD22 subset=DHA index=51 pbc="T T T" +H 15.30440992 15.90726800 14.29283990 -0.20956644 -0.71890958 -0.11855773 +H 14.95204012 16.92555014 15.53359014 -0.91737269 -0.96807071 0.16927761 +H 16.92999996 14.42504013 13.94592984 -0.04340649 -0.54445712 0.59252201 +H 17.16219019 12.74897016 14.64068008 -0.48259089 0.70563260 -0.09541740 +H 17.89409015 16.84074687 15.46047293 0.93335855 -0.36309095 0.62168855 +H 17.64356007 15.86607676 16.80577797 0.36631119 0.41390205 0.89191224 +H 20.18875789 19.22187991 14.81301005 0.07323504 -0.87033033 0.06720550 +H 20.52434010 17.42122008 14.55158007 -0.19266752 0.64862624 -0.04279658 +H 12.50000011 16.16575410 15.53289899 0.31111712 -0.45081523 0.14180928 +H 12.94302013 14.84240005 14.41937989 -0.48193233 -1.72701220 -0.22278038 +H 14.54137993 14.91975005 17.08346016 0.29918704 -0.63376746 0.65525807 +H 23.89621003 17.42929999 17.47081987 -0.57247375 0.10430137 -0.54307071 +H 22.30228019 16.78274210 16.87219690 0.41048922 0.66342967 -0.05112863 +H 16.34659008 13.52860004 16.86972202 0.66496707 -1.09724396 0.52783034 +H 19.31472489 13.34067013 14.59210011 0.62968656 -0.75614537 -0.34432671 +H 20.34951695 15.31640789 15.66318886 0.83849292 -0.29181647 -0.06807919 +H 19.08152818 17.51739992 18.03672008 -0.12228484 -0.04057867 0.96598754 +H 24.52624996 16.07682291 19.02013006 -0.23354137 0.73828518 0.70908243 +H 26.28097985 15.76025076 18.49358995 -1.18373366 0.43904264 -0.00344222 +H 20.91247019 18.75557013 17.32586993 -0.75179183 -0.92970266 -1.05273629 +H 22.29502015 19.37338015 14.05966998 0.19484295 -0.40398400 0.88410732 +H 24.18995993 18.54531993 15.13821010 2.18168748 0.72166497 -0.70980061 +H 23.70855999 15.17315585 15.36990397 0.07480567 0.30281559 -0.55945893 +H 25.26708013 14.21141008 16.73787587 -0.46809305 -0.29461246 0.16383773 +H 26.54088989 13.65929015 19.48769991 -2.37642394 1.13031847 0.20487436 +H 22.78073996 15.13681191 20.34612990 1.07734331 -1.83856388 -1.20301579 +H 22.58626987 14.00997000 18.88190007 1.36406672 0.59854078 0.01339350 +H 24.53370989 12.73489997 20.73809987 0.24199946 -1.22031768 0.95845107 +H 21.44874015 12.67810002 19.69883997 -0.03920359 -0.01832342 2.03967526 +H 21.22055981 13.76890015 21.25390006 0.18384099 -0.25199018 -0.87910458 +H 22.39967003 12.49999985 21.34680005 -0.18864463 -0.46544280 -0.37225071 +H 13.19461992 18.50776002 13.02593015 -0.40564446 1.10959892 -2.73358831 +C 14.65160017 15.86958952 15.18802989 2.29345876 1.78116273 0.24884099 +C 17.16937996 13.84885994 14.88915993 0.93264939 -0.54362007 -1.44739474 +C 18.50513005 16.34555216 16.31654515 -1.28630778 -1.31782298 -3.05406831 +C 20.77539996 18.32127015 15.17159016 -0.45144936 -0.12128086 -1.39034698 +C 13.21023003 15.79671933 14.75870015 -0.33976356 1.44113816 1.93569453 +C 15.16812012 14.86620500 16.20132320 -2.71349511 2.62913979 -2.10660261 +C 23.34667983 17.06350992 16.55987691 -0.90588695 0.97010393 0.40394305 +C 16.16198016 14.06462997 15.96055602 2.06519795 -1.15502365 1.47864515 +C 18.71199991 14.05735998 15.09319014 -1.13927935 2.30436129 1.19711447 +C 19.29121915 15.15386991 15.66088897 -1.75388972 0.14528355 -0.00957627 +C 19.31277714 17.34090012 17.00981900 2.43917893 1.42856542 -0.18999191 +C 25.20535999 15.38379491 18.56973001 2.25369843 -1.09044807 -0.49515341 +C 20.40480119 18.07543013 16.54453991 -2.18684498 -0.05737164 3.32106266 +C 22.18497013 18.66863007 14.93478001 0.13501902 1.06547354 -1.96876431 +C 23.28517989 18.18451996 15.47795210 -0.94223576 -2.30703472 1.93374031 +C 23.96682016 15.76137462 16.24448396 1.49104515 -1.21431607 1.76663182 +C 24.73736006 15.07565709 17.16527702 0.24459500 -0.02642338 -1.57871162 +C 25.44280981 14.13687003 19.47870986 0.77575271 -0.51583891 -0.53072875 +C 23.03618997 14.03362993 19.90265017 -3.72579149 2.46548714 1.69032965 +C 24.39433001 13.58436985 20.13446013 1.64782223 1.01478886 -1.77475610 +C 13.00593999 16.65277489 13.61671995 0.42497488 2.31336192 -2.47653749 +C 21.93079012 13.17919003 20.61762997 -0.13190804 -0.28988479 -0.63143734 +O 13.28125986 18.03866005 13.81798995 0.00536630 -2.75115764 3.23749405 +O 12.74952996 16.23879896 12.49999995 -0.30796647 0.14037307 -0.16678489 +56 +Lattice="34.77061 0.0 0.0 0.0 33.77556 0.0 0.0 0.0 36.23047" Properties=species:S:1:pos:R:3:forces:R:3 energy=-323.93423792 stress="6.648476742021874e-05 1.0060276620408915e-05 -3.914909204497113e-05 1.0060276620408915e-05 0.00015568173743257758 -8.428146950026948e-06 -3.914909204497113e-05 -8.428146950026948e-06 0.000301249440126645" free_energy=-323.93423792 dataset=MD22 subset=DHA index=52 pbc="T T T" +H 14.01662990 17.26615274 14.87627989 -0.23557968 0.37837928 -0.67904413 +H 15.30322001 16.32085486 15.33260013 0.55056601 -0.01027289 -0.11346098 +H 18.42421988 18.83289998 15.27978987 0.10407255 0.49919555 -0.06030942 +H 17.35417383 17.77825710 15.95156003 -0.99928327 -0.24434124 0.34646239 +H 16.22322914 18.11480995 18.18521995 -0.58423697 1.57815737 -0.52670090 +H 16.14198796 19.46245007 19.31848007 -0.94360653 -0.08794942 -1.63281936 +H 13.08888014 17.50545089 21.25612002 0.63837817 1.09557046 -0.86465605 +H 14.38121992 18.84146985 21.18098998 -0.21466064 0.16626963 0.05829387 +H 14.45386998 15.69589014 12.50000017 -0.77287648 0.53844021 -0.21487591 +H 13.43747984 15.31620015 13.92177005 -2.33169339 -1.15509669 0.27945713 +H 15.48092008 17.74496487 12.56151009 0.17508533 -0.52181625 -0.01324319 +H 16.06929409 18.85104015 21.99058012 0.33336432 0.76374683 0.17552026 +H 16.11663601 17.59004516 23.21718008 0.18481307 0.29963827 -1.42959895 +H 17.47814183 19.09277994 13.13691988 -1.61390066 -0.86352604 0.75308760 +H 17.17413683 20.76777008 15.35075993 -0.51222833 1.06969640 0.23644652 +H 16.02038505 21.27555996 17.49450995 0.13496487 -0.55177909 -0.04094222 +H 13.65272000 19.08034986 17.21561613 1.05100056 0.15291976 0.93161786 +H 19.39111996 19.04732986 19.90115986 -0.55353208 -0.40580334 0.16455135 +H 18.48427985 17.40164914 19.94913009 0.60698881 0.61191172 -0.45192346 +H 12.49999987 18.03493515 18.97401996 -0.66849218 0.04291085 -0.50985980 +H 14.97600006 16.11807991 19.77453002 -0.84384137 -1.62629043 -1.71573318 +H 16.96522596 16.16415991 20.92804985 -0.89412556 0.58341203 0.11675117 +H 18.22181008 18.30456983 23.73046983 -0.05724348 -0.26267067 -0.93230956 +H 20.00528994 18.43199995 22.30977998 1.03735171 -0.08973578 0.52825591 +H 21.45367986 18.01660785 20.72785984 0.19679083 0.21952941 0.26705418 +H 20.54505011 14.53871007 18.59259391 0.48488613 -0.92903480 0.64333604 +H 19.35246999 15.69072011 18.56291209 -1.23560141 0.50414516 0.04666259 +H 22.27061013 16.38334809 19.31284985 0.78611647 -0.25561076 0.27567094 +H 20.53588006 14.75684986 16.36177989 -0.67758022 0.15782496 0.08725627 +H 21.83038987 15.73278014 16.68791607 0.26936771 0.57195635 0.33954420 +H 20.26789010 16.52811014 16.37588006 -0.21277723 0.46299505 -0.25368836 +H 15.57318007 12.50000004 13.13002015 -0.72650503 0.88030494 -0.20000074 +C 14.86030989 16.73123501 14.41400011 1.27918241 0.34224877 0.06955525 +C 17.33251313 18.71043013 15.38912002 0.10267223 0.40635651 -1.26042449 +C 15.74855990 19.17953011 18.24538898 0.86747783 -0.26991702 0.94272846 +C 13.92345997 18.00733308 20.64784014 0.38171080 -2.62250022 -2.09000357 +C 14.38702000 15.52811984 13.57863018 3.33447660 0.45027121 -0.88461926 +C 15.82557993 17.63527198 13.60632004 -0.76416868 1.13571630 -0.81024516 +C 16.60018706 17.92452385 22.20759013 -0.73035410 -1.16024862 2.17484490 +C 16.80644076 18.52567985 13.88849997 1.13140693 -0.45675604 2.11252281 +C 16.79413231 20.01992987 16.03541002 1.83443597 -2.24089998 -1.55415130 +C 16.26022298 20.22204012 17.22118910 -1.26652514 0.15684722 1.58594168 +C 14.21505986 18.98230009 18.20313990 0.40593305 -0.62993407 -1.01783285 +C 19.31596989 18.02687292 20.35894997 0.05614752 -1.19914284 -0.83651056 +C 13.51357984 18.34642991 19.14196014 -0.27312076 0.21239303 2.86241805 +C 15.01845011 16.87235909 20.47465016 -0.17160888 3.28146389 2.18111267 +C 16.17351308 16.95344408 21.13004994 2.32455432 -1.23464635 0.60419993 +C 18.06721994 18.07920207 22.64286988 -0.75514535 0.23467704 -1.17881161 +C 19.12556986 18.09151292 21.80545003 -0.67693038 1.36690073 2.05999713 +C 20.71158986 17.45150997 20.17123990 0.07340246 0.04204335 -0.41476944 +C 20.39823990 15.58369009 18.40293899 1.52563348 0.73820451 -0.01890033 +C 21.20762008 16.46547303 19.42148003 -1.78824672 -0.62734463 -2.07900339 +C 15.35064017 14.31447007 13.71858015 -1.91435630 0.62758687 2.00678963 +C 20.75122001 15.70655984 16.88095491 0.49032546 -0.77666575 0.60633853 +O 14.95772984 13.27184015 12.92121997 1.40486760 -0.58623337 0.18058510 +O 16.13564197 14.26218010 14.65217994 0.65224759 -0.76349735 -0.85256428 +56 +Lattice="31.00084 0.0 0.0 0.0 39.35815 0.0 0.0 0.0 36.57404" Properties=species:S:1:pos:R:3:forces:R:3 energy=-322.82052348 stress="0.00021738591456046293 -4.843126468869268e-05 -0.0001526426218090025 -4.843126468869268e-05 0.000179512718052514 -7.580791557135173e-05 -0.0001526426218090025 -7.580791557135173e-05 0.000273938287640753" free_energy=-322.82052348 dataset=MD22 subset=DHA index=53 pbc="T T T" +H 12.82723989 13.17829015 16.27556008 -0.07786584 0.17204202 -0.02824888 +H 13.30067015 14.84110980 15.55683996 0.42871851 -1.86246774 1.77189843 +H 16.98305997 15.21596981 13.91208015 -0.92813256 0.15146340 0.78268059 +H 16.15820202 15.99705001 15.34227982 0.64743217 0.55594067 0.47768161 +H 15.57237574 18.70704008 12.52218982 -0.50463914 -1.35580342 2.52258811 +H 14.69466415 18.76168100 14.24529014 1.90990435 -0.70530683 -0.78674985 +H 16.15691394 18.03227018 16.91301085 -0.18243838 0.13138413 -0.38157830 +H 15.65388687 19.56310503 16.05965987 1.36567781 -1.09991585 0.64847473 +H 14.17945003 14.13668984 18.47292585 -0.30051200 0.02789975 -0.15442253 +H 12.49999998 14.60452993 18.21648001 -0.72305335 -0.52364377 -0.01126998 +H 15.25618794 12.50000006 16.53707983 -0.75897900 -0.73816633 0.19181234 +H 16.36308595 22.68714008 17.54312999 -1.15105133 0.46162377 -0.29360926 +H 15.20074108 21.39734989 16.97146787 -1.02007309 -0.81744058 -2.30008619 +H 16.90816008 13.23574006 15.30782013 -0.07920660 0.16227377 0.15653904 +H 14.04997006 14.87892984 13.67929992 -0.51751843 -0.91229986 -0.67014902 +H 13.95071994 16.96301000 12.49999999 0.62825674 0.11461001 2.10502823 +H 17.52592002 17.54793981 13.30811986 -0.07213878 0.46862783 0.46919039 +H 15.42257100 24.97967990 20.02517016 -1.39892102 1.33916139 0.09702025 +H 16.24878214 23.98258013 18.95133989 0.29413835 -0.15155542 -0.32882804 +H 18.50084002 18.43272086 15.20791009 -0.73258904 0.00035348 0.75913769 +H 18.22910991 19.22760593 17.91146496 -1.41789617 0.38079461 0.10324128 +H 17.56076993 21.32454007 19.00182999 -0.32529566 -0.28628620 -0.32574834 +H 14.07345009 21.03712009 19.19123012 0.71736920 -0.01902170 -0.59212786 +H 13.95447011 22.68483015 20.66304007 0.62332574 0.72599872 -0.14201199 +H 17.51814997 22.95953981 20.81070995 -1.43326523 0.55385545 0.43493108 +H 17.19433008 26.62035981 22.33932013 -0.02811937 1.04166163 1.14345217 +H 15.92586685 26.61862018 21.25860004 0.25161319 -1.39419525 0.18555895 +H 17.99028006 24.62345007 22.44185984 2.57824508 -0.55620107 1.79351631 +H 15.10916491 26.85814994 23.65169982 -0.60162095 -0.33952346 -0.45650305 +H 15.73729897 25.30518007 24.07404001 -0.63652927 -0.11863833 -0.60707239 +H 14.29954015 25.31840991 22.83454982 1.53740721 0.91926724 0.69543552 +H 14.81132403 17.41596012 19.06704991 -1.53865449 -2.12625716 -0.64977865 +C 13.58241012 13.97830005 16.36099997 -0.79036927 1.43774678 -2.27737971 +C 16.06859596 15.23121991 14.59442007 0.49360924 -2.50744411 0.37086693 +C 15.48602972 18.11619199 13.63145010 -2.39300570 1.80407243 -2.13844336 +C 16.58016004 18.95168995 16.44815005 -1.62427846 0.85518288 -0.22626165 +C 13.47692015 14.60234004 17.75158703 1.21391711 1.49959573 0.53874108 +C 14.91190191 13.36628003 15.97682991 1.72949298 0.61639469 0.97273426 +C 15.76213715 21.78182982 17.73978385 1.65112200 0.07604115 4.62234901 +C 16.01784386 13.87396985 15.36719991 -1.25778674 1.15533231 -1.13795191 +C 14.83172599 15.57637987 13.83339988 1.26164819 2.41377967 -0.03029726 +C 14.69023909 16.86085986 13.41589990 -1.56254225 -1.02944194 -3.17448080 +C 16.87228002 18.02217993 14.07153016 0.22742962 0.00889949 -0.07494221 +C 15.70414605 23.97265991 19.89209991 1.27206742 -0.45808787 1.28162769 +C 17.37953003 18.46022787 15.22058994 1.56836191 0.70904750 0.91358796 +C 17.20359003 19.67749005 17.64491226 2.45193570 0.89976941 -0.36402371 +C 16.92045006 20.90985985 18.20046205 -0.02566715 -2.39432246 -1.58903414 +C 14.84470697 21.81694988 19.01185018 -0.75494086 2.24384823 -0.09059088 +C 14.72462088 22.88307007 19.88194000 -0.60124480 -2.51613252 -0.89535632 +C 16.73286986 23.78379983 21.01079994 2.85294802 -1.24412421 -1.61664336 +C 16.35381515 25.97901993 22.10038997 0.11889354 0.98225939 -0.33068067 +C 17.18108993 24.73177984 21.84146991 -4.79745626 0.48374939 -2.10951646 +C 13.85039998 16.13899006 17.76620384 1.55337386 -0.52409438 -1.25795697 +C 15.26640892 25.84872989 23.20853986 0.52741888 -0.24115323 0.35987988 +O 14.30841011 16.49359991 19.01814018 0.77661326 1.85159449 0.01554969 +O 13.94149006 16.82540013 16.74271115 -0.44512890 -0.32274774 1.62822051 +56 +Lattice="31.95471 0.0 0.0 0.0 33.95286 0.0 0.0 0.0 34.78976" Properties=species:S:1:pos:R:3:forces:R:3 energy=-323.19106249 stress="0.000134176130901635 -0.00011262551684838568 -0.00013912299499708192 -0.00011262551684838568 -5.049716051879616e-05 0.00015119688856715592 -0.00013912299499708192 0.00015119688856715592 6.95544789215289e-05" free_energy=-323.19106249 dataset=MD22 subset=DHA index=54 pbc="T T T" +H 12.72590989 16.00682595 12.50000008 0.11942470 -0.25321010 -0.57926270 +H 12.93393985 16.46603465 14.11330005 0.11056991 -0.84361131 -0.05182421 +H 14.09365009 18.06529007 15.39333013 -0.16262462 -0.19724966 0.67898765 +H 13.15135011 18.24691003 13.83837989 1.57830288 -0.01612763 1.05330533 +H 16.43898009 19.22008999 16.14980111 0.33116797 -0.38872647 0.35896289 +H 16.98484003 20.86743998 16.29416400 -0.19436324 0.34431788 0.55059182 +H 16.46569998 18.94441009 19.17029017 -0.58541109 -0.07059452 0.24268442 +H 16.11694404 18.27294984 17.65183195 0.31810576 -0.96990109 -0.07593385 +H 14.12312991 13.82426991 13.92964004 0.65368107 -0.10447425 -0.16889637 +H 12.68712007 13.58568010 13.15513997 -1.09607834 -0.28188100 -0.43995665 +H 15.68901391 15.52516016 12.72976001 -2.60787876 1.04644671 0.71517405 +H 14.87383392 15.30917990 16.63247215 0.31700657 1.31997769 0.56981687 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0.86024148 1.23993553 0.42340224 +H 18.34914989 16.79127283 19.64986005 -0.04076695 0.43746238 -1.06780578 +H 18.45236009 15.02618994 22.03645011 0.18101190 -0.79542115 -0.39980385 +H 17.38598988 17.88785989 22.28975992 -0.15951022 -0.07297335 -0.81179442 +H 16.32461802 16.67698717 21.53998006 -0.43348931 0.08246255 -0.07237238 +H 16.82201992 18.08420996 20.52188000 -0.26971435 0.26448470 0.75332654 +H 12.50593015 13.05703984 16.71434185 0.25909546 -0.26225490 -0.68337671 +C 13.36679995 15.77608911 13.35885001 -1.78452067 -1.51407308 0.01164076 +C 14.21547007 18.28151988 14.34018008 -2.48082716 -0.15108929 -0.73505833 +C 16.09086995 20.25243994 16.14901416 -1.07567619 -1.03114459 0.05268543 +C 15.62613599 18.48447989 18.60110012 -0.20015582 0.74322323 -1.49251925 +C 13.14093000 14.28785988 13.82160983 1.38331271 1.66959974 0.85881836 +C 14.76353904 16.17182599 13.18576992 1.67937120 -4.37185512 -2.11615505 +C 15.56278801 15.45426998 17.51067702 1.32382275 0.46564480 0.11164694 +C 15.10779385 17.28718389 13.68734015 1.23155200 3.63121820 1.11180634 +C 14.67645415 19.63314996 14.11022986 2.02781528 3.32332959 -0.35908126 +C 15.54733695 20.45732983 14.78980990 -1.11036591 0.08893622 -1.47812184 +C 14.88806591 20.36834991 17.10570404 0.84027682 0.55700801 0.73851898 +C 18.52005007 14.38529983 18.45871016 0.02571779 -2.20863200 2.52768054 +C 14.65426512 19.56374998 18.15517994 -0.73040012 0.58116451 2.75508865 +C 14.87652099 17.35712407 19.21636016 1.24108680 -2.48035042 -1.38925396 +C 14.84984392 16.04803590 18.77323011 -1.32548395 -0.48872506 0.23588459 +C 16.15620807 14.04646998 17.48227710 0.15646838 -0.12542746 2.11649170 +C 17.32329985 13.55811989 17.96392984 1.13789718 0.67620727 -1.32303471 +C 18.66539990 14.16533012 20.01587998 -0.67627356 0.32554875 1.52872761 +C 18.30737997 16.60194897 20.69965010 -0.35602525 0.94631187 -0.07337143 +C 18.46053986 15.18561017 20.93941000 -0.22393600 -2.96283562 -0.42242334 +C 12.73218995 14.26239014 15.27036016 -0.34298761 -0.73244039 0.07317331 +C 17.10849006 17.39889016 21.31737012 1.38026547 -0.84811704 0.73876288 +O 12.78399013 12.95437998 15.76072983 -0.55098401 1.02624593 0.74918183 +O 12.50000000 15.22810998 15.98307988 -0.10173168 -0.56913649 -0.11480978 +56 +Lattice="32.24682 0.0 0.0 0.0 33.105 0.0 0.0 0.0 34.38062" Properties=species:S:1:pos:R:3:forces:R:3 energy=-323.39902182 stress="-8.753128598891611e-05 2.388100007407124e-05 -5.613535288955329e-05 2.388100007407124e-05 -2.476774375860372e-05 6.129636316310928e-05 -5.613535288955329e-05 6.129636316310928e-05 -0.00024398614043238948" free_energy=-323.39902182 dataset=MD22 subset=DHA index=55 pbc="T T T" +H 13.82523009 13.55152016 13.46721994 1.43532779 0.37611592 1.40018747 +H 13.68483001 14.58962013 14.99521984 0.91118134 -0.75982506 -1.45771510 +H 15.42872708 17.05930014 15.62896984 0.24367627 0.73803326 0.76446140 +H 13.89618986 16.45007810 15.72979995 -1.00352287 -0.85981169 -0.11927317 +H 15.38023914 18.64078988 17.12764410 0.52489077 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27.76519984 21.05862992 -1.67865315 -3.50074474 0.36620467 +C 13.90020998 13.45826007 14.24588988 -2.90456175 4.43450960 0.85494198 +C 18.91263013 25.06542995 21.10557002 -0.49600153 2.83502881 0.51499356 +O 13.15904004 13.86276009 13.15613996 0.99016286 -2.47071381 -1.76753972 +O 14.56540004 12.50000000 14.27713007 2.72412703 -3.75987079 -0.22838518 +56 +Lattice="33.87988 0.0 0.0 0.0 40.58732 0.0 0.0 0.0 33.8699" Properties=species:S:1:pos:R:3:forces:R:3 energy=-322.89875875 stress="-0.00011770420161657124 0.00010338185431597082 7.143033952327661e-05 0.00010338185431597082 -3.6994179811714304e-05 -8.345414498261541e-05 7.143033952327661e-05 -8.345414498261541e-05 -2.9715849914366695e-05" free_energy=-322.89875875 dataset=MD22 subset=DHA index=57 pbc="T T T" +H 16.29775704 16.83279992 13.97197017 -0.40474517 -0.26857368 -0.15991245 +H 14.95241987 17.66676017 14.63478988 -0.03628265 -1.60932060 0.27115759 +H 15.67376994 19.28295009 16.20146006 0.91697308 0.66976456 -0.93279808 +H 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Properties=species:S:1:pos:R:3:forces:R:3 energy=-323.53239967 stress="0.00010800827309138577 -3.0530129677947675e-05 2.394340268231182e-05 -3.0530129677947675e-05 0.00023375025895272384 0.00016052772001602284 2.394340268231182e-05 0.00016052772001602284 0.0002135525856251466" free_energy=-323.53239967 dataset=MD22 subset=DHA index=58 pbc="T T T" +H 14.90349011 15.23568008 14.61121984 -0.52895041 -0.18614750 0.38535807 +H 15.16873000 15.49988985 16.30304896 -0.07924699 -0.41997678 0.14294326 +H 16.05118993 14.66673009 13.17292008 0.32036192 0.20925598 -0.70643623 +H 17.49449202 13.82969984 12.50000011 0.21112700 0.93810359 0.28425868 +H 18.14604208 16.45391602 17.27181183 -0.08686550 -0.54906644 -1.52103339 +H 17.85714847 14.86575017 16.45060804 0.41204058 -0.43900384 0.19858660 +H 21.48379987 18.32499014 17.55719905 -0.30727745 0.41482710 -0.43677240 +H 19.81534995 18.50292984 16.92561988 -0.99596650 -0.36966674 1.11090768 +H 13.04599012 13.21568011 15.38775983 1.12316828 1.02258689 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20.52658991 -0.74949179 -0.35951280 1.41790335 +C 17.95143956 18.88688007 19.91283989 -0.82178737 -1.02133252 3.19220773 +C 18.12270412 20.14837998 20.68599010 0.49844928 1.43232239 0.70444569 +C 13.31629005 13.69823998 17.40903408 0.37014591 -1.10812976 -2.84571862 +C 17.29747583 17.74672997 20.81515011 0.39226263 -0.87991557 -1.38060445 +O 12.50000007 12.62691989 17.51297709 -0.88660094 -0.24303237 -0.43341948 +O 13.90614001 14.05993984 18.37570013 1.48721938 1.78061393 2.15446812 +56 +Lattice="33.32025 0.0 0.0 0.0 41.75517 0.0 0.0 0.0 34.16597" Properties=species:S:1:pos:R:3:forces:R:3 energy=-322.6632635 stress="0.0002517819476098549 -9.607452636722435e-05 -6.870731888787276e-05 -9.607452636722435e-05 9.442156253938017e-05 5.128857139293991e-05 -6.870731888787276e-05 5.128857139293991e-05 -4.249193198562994e-05" free_energy=-322.6632635 dataset=MD22 subset=DHA index=59 pbc="T T T" +H 13.57996011 16.33648019 13.03432985 0.44215893 0.03946749 -0.00683903 +H 13.08037993 17.25658000 14.39562988 0.27074516 -1.74088943 0.48833819 +H 13.61183992 18.60242011 16.02044486 -0.33354431 -0.07788826 -0.76538881 +H 14.78494996 19.77982989 15.24584014 -0.22704598 -1.63404983 0.63301582 +H 14.51289012 21.46457834 15.72349406 -0.06789012 0.14577334 1.47712749 +H 13.27331984 21.02122905 16.91352486 -1.36083404 0.02006039 -0.45468071 +H 16.17704402 24.61671997 15.55396013 0.55731619 -1.64243141 0.66498723 +H 16.10792816 22.79132006 15.51035991 0.37151765 -0.44669817 -0.40233001 +H 12.50000016 14.64594990 14.54284011 1.67166265 0.71964743 0.40670626 +H 13.92186985 14.87691987 15.68602800 0.05190015 0.12215811 0.27203106 +H 15.99398490 16.37730005 13.85852990 -0.34056625 -0.24498827 0.82447007 +H 18.23927994 25.62286006 14.92583004 -0.01569100 0.10225362 0.70817128 +H 17.38167002 26.22533998 16.41565288 2.03895177 0.02223938 -0.59064018 +H 16.49880501 17.88336017 15.78102409 1.32590098 -0.36297143 -0.44757049 +H 15.59401695 18.38960988 17.80367001 -0.51801231 0.59259191 -0.00180455 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14.23510986 22.85821017 17.48819204 -0.73006653 -0.27728666 -0.18737814 +C 18.80671013 28.12894983 18.12189015 -2.80487836 -0.50634076 -1.82139509 +C 15.21730986 23.70408014 17.20653906 0.19204046 2.39850442 0.14944798 +C 17.71854008 23.57550011 16.80979903 0.93971298 0.53540398 0.64203573 +C 18.71113000 24.52448990 16.76697814 -1.62364120 -0.21203172 -1.09890989 +C 19.63264016 26.78432981 16.03719302 -1.58428314 0.61869958 1.05225377 +C 19.71890996 27.70527014 17.03631702 2.21144153 1.26704583 -1.71448970 +C 19.34966994 28.22328979 19.46197003 0.75886742 4.84781511 0.31529678 +C 18.82309004 25.86604009 20.15129991 -5.12743355 0.47774741 -0.93718785 +C 19.19834003 27.28726999 20.33426005 1.39440380 -1.76952507 3.43536868 +C 14.38199985 13.88200983 13.85952994 3.48780860 0.39056493 2.02041888 +C 19.75905986 24.83343014 20.58358997 1.80870106 -1.14850013 0.74720000 +O 13.52333001 13.18299989 13.12594010 0.24117360 -1.70449216 -2.26124127 +O 15.61697693 13.60989014 14.03323007 -3.42077392 0.64589578 -0.98193531 +56 +Lattice="38.55639 0.0 0.0 0.0 32.62578 0.0 0.0 0.0 33.32944" Properties=species:S:1:pos:R:3:forces:R:3 energy=-323.82147164 stress="-6.603926722334058e-05 -4.4445293406193735e-05 -0.0001523546011288795 -4.4445293406193735e-05 -0.0001343894906495942 -0.00017530911782981373 -0.0001523546011288795 -0.00017530911782981373 -5.4804993943898655e-05" free_energy=-323.82147164 dataset=MD22 subset=DHA index=60 pbc="T T T" +H 15.99378010 15.54998214 14.86364806 0.64931197 0.69933129 0.89518277 +H 14.26922989 15.24362998 15.18179689 0.52936601 -0.43943210 -0.75218140 +H 17.75320996 15.45197788 13.43628013 0.21899664 -0.80169786 -0.55099260 +H 18.64832008 13.92168003 12.85163009 0.12509151 0.51292487 0.00750376 +H 20.70585715 16.73958104 13.66835002 0.01528827 -0.28512684 0.41738898 +H 19.00983713 16.93353511 13.52422985 -0.24562151 -0.10732228 0.24976886 +H 21.58963015 20.12578008 13.40926995 0.06522872 -0.75975898 0.41081144 +H 21.49755016 18.47263997 13.00004008 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14.78982006 15.81066910 -2.69384257 0.42832665 -0.59509794 +C 24.63925013 14.04487987 17.92332998 -1.93162791 -2.56246276 2.27587134 +C 24.12010993 15.93704493 19.54493988 2.10771035 0.96738290 0.97838365 +C 23.97268995 14.57313007 18.99580003 1.36901988 0.51843316 -1.52496802 +C 14.20918988 17.40260997 13.63999000 1.22790941 0.68273551 0.55091235 +C 22.76084989 16.67421888 19.78316006 -0.55307494 -3.22103853 -1.05653745 +O 12.85997995 17.35706014 13.74991016 0.76946188 -3.08167528 -1.47746905 +O 14.89533014 18.37274994 13.97694997 -0.81597426 -0.53645905 -0.31451527 +56 +Lattice="37.04186 0.0 0.0 0.0 31.01633 0.0 0.0 0.0 34.29691" Properties=species:S:1:pos:R:3:forces:R:3 energy=-323.73543735 stress="7.832139002087229e-06 -0.00014934743579051983 -2.913580150526186e-05 -0.00014934743579051983 0.00011746910269232659 -1.6240837409677924e-05 -2.913580150526186e-05 -1.6240837409677924e-05 8.52431237773308e-05" free_energy=-323.73543735 dataset=MD22 subset=DHA index=61 pbc="T T T" +H 14.04043996 13.66629994 15.68015490 0.33189253 -0.06327579 -0.94456204 +H 12.84556994 13.93492990 14.49568984 -0.81048227 -0.76585376 -0.72651119 +H 17.19102018 15.21685901 13.47941993 0.74949776 -0.24630737 -0.86866483 +H 18.15234905 13.54603009 13.53913016 -0.38300762 1.17673988 0.42853361 +H 17.87477994 16.85962993 14.63527998 -0.59651168 0.50666369 1.22511287 +H 16.34910981 17.22061008 15.49046212 -1.10975916 0.66914617 -0.08727389 +H 19.84030994 17.85137988 14.38010994 -0.15218856 -1.00101501 0.59907638 +H 20.04173987 16.20195998 15.10963986 -0.31311202 0.02841548 0.16720796 +H 13.59515013 16.10482614 13.79743014 0.27796203 -0.51082009 1.38401585 +H 15.13511990 15.89604902 14.65193010 -0.68630797 -0.00444989 0.48813301 +H 14.24895007 12.50000002 13.12056999 0.28822126 0.80866858 -0.01633334 +H 21.58296017 15.59799884 17.06659685 1.02190118 -0.37734705 -1.09100993 +H 21.49973007 14.69685907 15.57733790 -0.15730977 -0.14704885 -0.48749610 +H 16.43284998 12.63473992 12.49999998 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21.00195007 16.51194804 19.81104005 -0.00477282 -1.04867660 -0.27192731 +H 24.03972004 17.41731998 19.71061012 -0.46087049 -0.38847913 1.25920500 +H 24.22740004 17.45142988 21.49782004 0.81288743 -0.27884977 0.94517692 +H 22.77494018 18.04118989 20.79045999 0.16631911 -0.01367569 -0.04602723 +H 13.09754015 17.61062988 16.92292401 -2.00297238 1.01336849 1.88789056 +C 13.90250015 14.03862989 14.62000002 1.70026183 1.39506149 0.78598914 +C 17.25682985 14.17411015 13.82912014 -1.71382935 0.32517367 0.63748114 +C 17.35846012 16.93287003 15.66119008 0.79446754 -2.74493265 -0.43304460 +C 20.20719993 17.27017014 15.30189016 0.92163412 1.20761625 -2.41052912 +C 14.06211982 15.60348159 14.73174999 0.32794966 -0.79128294 -1.59016256 +C 14.80566997 13.36415995 13.58003986 -3.99273146 -1.65611806 0.88747517 +C 22.20921986 15.30070111 16.14964907 0.34272445 0.32346461 1.10229999 +C 16.06618001 13.37580999 13.26616997 3.39208964 -0.11922837 -1.05047047 +C 17.09308002 14.34259985 15.34088986 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17.22934986 16.45952062 2.13350726 -0.59655450 -1.90457443 +O 12.50000013 15.39226411 16.58047896 0.30384573 0.21810156 -0.46337407 +56 +Lattice="34.94584 0.0 0.0 0.0 34.88926 0.0 0.0 0.0 38.95964" Properties=species:S:1:pos:R:3:forces:R:3 energy=-323.13275397 stress="0.00019562304550636972 8.377969585711234e-05 6.0778985747137426e-05 8.377969585711234e-05 0.00029140824671806373 4.24122029480559e-05 6.0778985747137426e-05 4.24122029480559e-05 0.0001890954193606468" free_energy=-323.13275397 dataset=MD22 subset=DHA index=62 pbc="T T T" +H 13.48240001 16.48525211 15.27549006 -1.26965676 0.20195706 2.37540219 +H 15.05164016 16.43205506 14.58043995 -1.45620008 0.21184585 -0.52429602 +H 15.82422699 18.55324984 13.89227986 2.22618272 -1.14416083 0.02712400 +H 14.68793994 18.95947003 15.08521001 -0.35755271 -0.48271359 2.24572569 +H 16.82863613 19.60307012 15.81320010 -0.12235985 -1.04222947 0.17268611 +H 17.88212985 20.92884002 15.83724989 0.42097643 0.26764479 0.22554760 +H 17.88743987 18.54561991 18.91411707 0.12917942 0.06290910 0.44848452 +H 17.18812993 18.49345000 17.39433696 -0.30758383 0.66430578 -0.02969608 +H 14.43155000 14.39472986 13.21488003 0.16782370 0.24849055 -0.06735461 +H 12.63464993 14.51799013 13.65642989 2.00604842 0.74412894 0.23630948 +H 12.50000011 17.06197506 12.79460018 0.50975180 0.01554336 0.15661443 +H 17.86627003 17.74036288 20.35431003 -0.21947086 -0.41115553 -0.09161220 +H 17.13591595 17.00732592 21.68526016 -0.73286487 -0.45257391 -0.02134481 +H 13.40916017 19.13030983 12.49999985 0.22738328 0.63023477 -0.16989206 +H 14.67708017 21.19334003 13.29768017 -0.02561221 -0.04422295 -0.64343271 +H 16.07250914 22.38926013 14.71890992 0.13809708 0.36746665 0.03450367 +H 15.91643893 22.06586007 17.40893709 0.60869646 -0.79857815 0.80806298 +H 19.70395014 15.97712283 22.41005985 0.38554406 0.03190094 -0.10552680 +H 21.06987994 15.12881001 21.54270995 0.37412680 0.47012753 -0.34981058 +H 16.17415611 20.68439016 19.58717017 0.39866675 -0.86334026 -0.70611262 +H 14.90953990 17.90239000 18.19193586 0.81598643 -0.10582200 0.85954611 +H 15.11666983 16.22662605 20.19807992 1.36777586 0.66173046 -1.42346636 +H 17.64280606 15.30139008 19.11242982 0.61442550 -0.13021226 2.09890862 +H 19.44813017 14.04984988 20.07235015 -0.18397459 0.04851116 -0.39911217 +H 19.14372010 13.01372015 22.30416988 1.22849963 1.05756824 0.51542307 +H 22.44583989 14.06763014 24.71214017 0.28643394 1.13561274 0.05957114 +H 21.83002988 15.48373008 23.67921999 0.68734485 0.45062129 -0.61676214 +H 20.63754014 12.49999987 24.12401986 0.43735973 1.83752230 0.02450524 +H 20.05964008 14.77346988 26.17580982 1.58140082 0.03803874 -1.25086815 +H 20.22407983 16.18392403 25.25478991 -0.00619520 0.30226485 -0.58749396 +H 21.43683013 15.87647394 26.45964015 -0.09675637 -1.02094096 -1.71596392 +H 14.91936003 13.55417990 16.87051993 0.12678903 1.07466651 -1.19025843 +C 13.91744986 16.33579908 14.35073002 2.76545222 -2.39275512 -1.39832839 +C 14.98341994 19.12971985 14.10364993 -0.26510890 1.43108387 -1.68543717 +C 16.83743095 20.65354003 16.00841011 -0.70042585 1.37758259 -0.34329327 +C 16.93527406 18.77145984 18.43766911 -0.08482056 0.00761504 -0.13745046 +C 13.74481986 14.78701005 13.96967007 -2.39846277 -0.88780396 1.70791501 +C 13.39688999 17.32335912 13.39139992 0.37246338 0.41560561 -0.75019622 +C 17.21882600 16.86975513 20.59386000 1.96768241 -1.36975026 0.10959920 +C 13.95614993 18.54395011 13.23321989 -2.30306150 -0.55291131 -0.64099955 +C 15.29499006 20.59379008 13.95665988 -0.06619891 0.87751509 1.18055025 +C 16.04357993 21.31368984 14.83087992 -0.04103541 -1.50055274 0.70208706 +C 16.40891108 21.05188990 17.45123089 -0.03245765 -1.53251477 1.33299454 +C 20.01907006 15.10526988 21.80728019 -1.66805204 -0.81445238 1.73572306 +C 16.53183796 20.21718006 18.62795306 -0.80842223 2.80720822 -3.92368268 +C 15.83560990 17.81858216 18.84400491 -0.90512159 -0.11912360 -1.42851361 +C 15.99732492 16.82934080 19.72609986 -1.81208402 0.79179733 2.84499224 +C 17.99753988 15.57753997 20.20387010 1.13619451 -0.29556467 -1.53828322 +C 19.13091000 14.92334995 20.64962994 -1.56614121 0.80846020 -1.46254530 +C 19.89164005 13.80875009 22.67993990 -0.24415686 -0.15716609 -0.94521369 +C 21.60751994 14.73542000 24.40710995 -1.05073001 -3.89824716 0.12707368 +C 20.71730017 13.57823989 23.70739014 -0.49039170 -0.16574938 0.97809626 +C 13.82131001 13.89237999 15.33765017 -0.36572874 2.31978091 -0.90561843 +C 20.87337004 15.36147009 25.56524019 -1.63872450 0.86877278 3.46598231 +O 14.98741006 14.14506999 16.03855006 -0.49989018 -1.68241536 0.80166969 +O 12.84885011 13.32803993 15.81236013 0.73895676 -0.36355654 -0.22253255 +56 +Lattice="36.16696 0.0 0.0 0.0 31.33289 0.0 0.0 0.0 37.184" Properties=species:S:1:pos:R:3:forces:R:3 energy=-323.23522802 stress="0.0002448613685325847 6.329295327587893e-05 -9.025466239034014e-05 6.329295327587893e-05 9.08247119018253e-05 7.756945045044062e-05 -9.025466239034014e-05 7.756945045044062e-05 0.00021914894740174206" free_energy=-323.23522802 dataset=MD22 subset=DHA index=63 pbc="T T T" +H 14.84313015 16.29309309 15.68307002 -1.57529381 -0.83735958 0.59365539 +H 13.44178017 16.36718002 16.73340610 -0.93626595 -0.00204432 0.29284741 +H 17.54145915 15.39896834 16.33670897 -0.77196858 -1.45723016 -0.25029984 +H 16.39089014 15.14103191 15.05085985 0.94772566 -0.17777555 -0.37911292 +H 18.79690186 15.49687109 12.75609986 0.31905129 -0.69731049 0.25536528 +H 19.03735102 15.87850600 14.37733007 0.55415017 0.36200907 0.18415495 +H 22.42915001 13.19684990 15.29437005 0.21469500 -0.55286965 -0.31715111 +H 20.84145989 13.85648996 15.70398007 0.84851318 0.18472120 -0.48793922 +H 12.52369997 16.02661500 14.43677018 0.66409735 -1.04197687 -0.11090379 +H 12.50000012 14.29582000 15.09480985 0.01749614 1.03702992 -0.07399071 +H 13.80873014 13.69944011 17.04961884 0.82868027 0.76262073 0.53483604 +H 19.98176004 15.14093290 16.70725682 0.84566917 0.51512271 1.59181886 +H 20.22554018 14.79742886 18.59606012 0.63211655 1.23595819 -2.12563178 +H 16.01837986 12.97703997 16.89262538 -0.09872642 -1.42506499 0.62670562 +H 17.89399985 12.49999985 15.52110991 -0.07778773 0.76858864 -0.65929050 +H 19.42614005 13.00183995 13.73713016 -0.03345918 -0.35127668 0.31965182 +H 21.29580009 15.69735897 12.49999989 -0.94326560 0.45547175 -1.10152837 +H 21.09042999 16.88380016 21.42506012 1.50277433 1.21200406 0.95611030 +H 21.01888993 15.49179484 20.29980014 -0.06701838 1.72407147 0.00675822 +H 22.91909984 15.00756916 13.72681012 -0.76352263 0.11214548 -0.09233560 +H 23.66695988 14.91275207 16.28943806 0.08590355 0.41287973 -0.01615790 +H 22.69316014 16.09615992 18.08503000 0.06538335 0.48796076 0.95944508 +H 19.93982987 17.75442994 17.35796604 0.02049867 -0.75128655 -0.41132039 +H 20.00992000 18.48122013 19.54685983 -0.02317113 0.03870547 0.21048571 +H 18.43710064 15.66851203 20.56918000 0.38980815 0.24262698 0.17318413 +H 19.41987015 16.34603000 24.68400011 0.70250066 0.58173079 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16.51783297 0.52271146 1.05853204 0.62972096 +C 17.95739294 13.55124995 15.11832984 -1.25819204 -0.05977779 1.27550030 +C 18.87296785 13.83220007 14.18592989 0.41859257 -1.16876591 -0.45673476 +C 20.87149004 15.16377991 13.33202015 -2.29018536 1.40045012 -0.94690772 +C 20.57965993 16.52774009 20.58825018 -2.46921044 -2.56092462 -1.95616473 +C 21.86845001 14.82592299 14.07636017 3.15240716 -1.11804676 0.59101529 +C 22.57651989 14.93978609 16.37430013 -0.15816106 0.75857103 2.13849597 +C 22.00297989 15.56352899 17.47194615 1.33109536 -2.41985750 -3.41926592 +C 20.16892008 16.91729000 18.03759995 -0.40926698 2.30349568 4.53704365 +C 20.22936990 17.42485995 19.40726998 0.92472705 -2.37277166 -3.64824618 +C 19.22706517 16.11831102 21.19612009 0.79672838 0.31541166 1.71839109 +C 19.71118995 16.89022998 23.69123007 2.68231057 -1.69725838 0.31939291 +C 19.02519892 16.25945692 22.53806982 -3.30781212 -0.58760642 -0.63356527 +C 14.01797011 14.49189089 13.70730004 1.71538687 2.98518630 0.98592887 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0.01297477 +H 15.08815009 15.70607004 19.03254991 -0.40042197 -0.26304388 0.75443544 +H 15.87719102 13.82965986 23.03706011 0.56560784 0.34821499 -1.24423658 +H 16.23394703 15.41065011 22.30255007 0.33273036 -1.24200474 -0.76079114 +H 18.68118999 21.64814983 16.21531987 -0.28658489 -0.01328641 -0.02420404 +H 17.07713603 22.48438011 15.83075019 0.53258473 -0.69688747 0.27444113 +H 15.44056004 21.11563990 17.39177020 0.07928784 -0.04686668 -0.22751081 +H 16.55074312 16.33141405 24.47954015 0.48359610 -1.37927159 0.99309067 +H 16.24580588 14.67706015 25.19997011 0.21935044 0.47218675 0.21861220 +H 15.86332203 19.33678985 19.13044999 -0.92455991 0.64566793 0.59489852 +H 17.12403392 16.99750817 16.16682019 0.00963562 0.01817693 1.12470006 +H 16.39567992 14.94741987 17.24370980 0.07644204 0.76510411 0.11801691 +H 16.52076908 13.44672990 18.91079018 -0.04690767 -0.18195976 0.10009837 +H 16.35376991 15.96629015 29.27693991 -0.08342106 -0.96696872 0.56180896 +H 16.11907601 14.28353988 28.53138989 0.23669074 -0.03655607 0.46857981 +H 16.98373400 12.50000009 20.98163759 -0.60538358 1.87485041 0.63568210 +H 18.82339007 13.85767001 22.50610988 -0.39580509 0.03248316 -0.36379610 +H 19.08140003 14.87669006 24.48394009 0.30864812 0.02058895 0.30043888 +H 18.59893991 16.45419684 26.06314018 -0.08164097 -0.11121973 0.20740445 +H 18.27067997 16.05073713 28.28013000 -0.53170786 0.13947127 -0.36092449 +H 14.60880012 16.92534410 28.02777013 0.20929528 -0.27976531 0.29005825 +H 15.10012998 13.47872005 26.81200018 1.17993217 -0.25542716 -0.43714259 +H 13.62654996 12.98382986 27.30525007 -0.40257703 0.60463996 -0.02580096 +H 13.14481002 15.71873000 26.84801984 -0.45012493 -0.10711970 0.19564328 +H 13.99381989 14.21348985 24.50151983 0.21549173 1.01410530 0.22867515 +H 12.50000016 13.63700007 25.19179018 0.35591675 -0.29322560 0.14684712 +H 14.03468992 12.64292992 24.94427017 -0.77030947 -0.37656713 0.18058336 +H 17.66945496 22.67066005 12.50000009 0.93943300 -0.18766859 -2.09936364 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0.63247886 0.80808202 0.86769830 +C 18.05700001 14.87343988 24.12064991 1.53602864 -0.45483530 0.98691402 +C 17.63436600 15.96723000 26.30293981 2.02790552 -0.00665307 0.29178435 +C 17.43065611 15.77312009 27.60559995 -0.32475370 0.31866373 0.43724283 +C 14.84297988 15.85244000 27.93233990 0.65746740 0.80622129 -0.76911762 +C 14.08287997 13.79311988 26.67490999 0.44357117 -1.19846662 2.20204066 +C 13.98230991 15.13416005 27.24123986 -1.86709806 0.93547821 -1.02257319 +C 18.13666989 21.77667004 14.11939001 -0.05199826 1.55082856 -0.09462152 +C 13.60343014 13.59394985 25.30990989 -0.41257962 -0.88212455 -2.36814039 +O 17.38491008 22.73997991 13.38853002 -1.20996295 -0.70443309 3.61125858 +O 19.10085984 21.32318013 13.54862009 0.48942315 -1.10343582 0.25504039 +56 +Lattice="35.14917 0.0 0.0 0.0 36.60601 0.0 0.0 0.0 34.66733" Properties=species:S:1:pos:R:3:forces:R:3 energy=-323.40433397 stress="-0.00014202137083137745 -2.569337204499046e-05 4.5023862577635735e-05 -2.569337204499046e-05 -0.00013080605301515083 6.392154190145577e-06 4.5023862577635735e-05 6.392154190145577e-06 0.00016516516753806322" free_energy=-323.40433397 dataset=MD22 subset=DHA index=65 pbc="T T T" +H 14.09282984 14.54269984 14.77130002 0.94888423 0.07156808 0.29868804 +H 15.07986001 15.35109013 16.02078999 0.07861009 0.43697798 0.22765621 +H 15.73303000 14.76984014 13.31062986 1.28904153 -1.08163900 0.07862553 +H 17.14601012 13.60241993 12.75893987 -0.62346107 1.00794708 0.59675378 +H 18.23742102 17.21007803 16.07283986 -0.57000679 1.64574403 1.10785581 +H 17.97218714 15.57075987 16.51124014 0.40979384 -0.29774278 -0.57605918 +H 20.54725997 19.00694004 18.17652590 -0.20742085 -1.59907148 -1.48039846 +H 19.12847989 18.28609998 17.38575405 0.39775673 0.77517425 -0.55167509 +H 13.04886996 13.09405983 16.20366986 0.33736137 -0.70494088 0.80575516 +H 12.49999985 14.56961990 16.51146999 -0.17436290 1.24803480 -0.29861255 +H 15.68307987 12.49999993 16.47467998 -0.04625896 0.80033920 -0.44841643 +H 21.54276004 20.47133016 18.83042004 -0.57007944 0.20881189 -0.70289586 +H 22.64917015 21.07315016 17.76725588 0.35700026 0.50423111 -0.53819981 +H 17.60324704 12.81636005 14.99670007 -0.39398627 -0.05174955 -0.13993308 +H 17.77108011 15.93307993 12.49999987 0.00923541 0.54501062 -1.19869496 +H 18.91395502 17.15284197 13.92488988 -0.02577959 -0.44759846 0.58564518 +H 20.41571983 15.25592000 15.81676998 1.54710729 -1.00813406 -0.21543729 +H 21.12441005 22.16999984 21.90122994 -0.21935548 0.90941400 -0.71432483 +H 20.98104010 21.09471989 20.68560996 -0.35142671 -1.32375419 -0.65707378 +H 21.93427996 17.09997118 16.73429494 -1.32204628 0.35880891 -0.12133888 +H 20.07603016 19.77591004 15.26840007 -0.41095752 -0.03631287 -0.24191663 +H 20.69560986 21.67486987 15.98215013 0.46949392 0.42407520 1.01229316 +H 21.71454001 23.29370002 17.91367508 0.13019328 1.37057461 -0.34782587 +H 20.85569007 24.10601007 19.94826983 -0.31695124 -0.25722261 0.19023890 +H 18.81002806 23.08009992 21.72051990 0.05733775 -0.10595458 -0.48895878 +H 19.07378989 19.32781990 20.91738984 1.25995265 -0.69046238 0.23219466 +H 17.64844817 19.29189989 22.16733013 1.08400974 0.10974299 -1.66217264 +H 17.24159407 21.56103982 21.75906997 -1.49996526 0.42426914 0.38797227 +H 17.00264192 20.32011988 19.37229017 0.25391392 2.24011602 -1.30073203 +H 16.19343984 19.36294007 20.42002008 -1.26960356 -0.72905868 0.12719940 +H 17.39676113 18.65665017 19.23555008 -0.21890003 0.46946794 1.15075273 +H 12.86827985 13.50596017 19.78614009 -0.05145051 0.20499459 -0.77672209 +C 14.61288993 14.40655001 15.76824993 -1.03072386 -0.46674792 -1.60763706 +C 16.79137995 14.34832998 13.55576983 -1.02460308 -0.37032506 1.06061565 +C 18.59739210 16.23924015 15.88364984 0.50510284 -0.13923367 0.20611227 +C 20.18066995 18.60350886 17.12697699 0.21731906 -2.24881350 2.63789384 +C 13.43754983 14.03938990 16.60735185 -0.15990671 -0.18867987 1.88810818 +C 15.66439000 13.31791986 15.70758002 0.86290749 0.52131165 -0.06595704 +C 21.59212002 21.24065011 18.00269004 0.21158031 -0.78918975 3.27428728 +C 16.71322014 13.45762010 14.86724013 0.30195447 0.23734595 -1.07246749 +C 17.65870997 15.58843984 13.49452999 1.46105515 -0.20105145 2.50067020 +C 18.42119002 16.28460012 14.42548994 -1.64410805 -1.07700173 -3.24348407 +C 20.10722013 16.21134015 16.13636012 -2.09686762 0.96161021 0.70187750 +C 20.54226984 22.03388991 20.93908985 0.37198033 1.20354967 0.26890771 +C 20.80275015 17.24015792 16.63548889 1.64407701 0.67321597 0.62779598 +C 20.34142011 19.79389018 16.31966986 -0.69333109 -0.65608585 -0.39807509 +C 20.77068005 20.93904002 16.82113799 0.48645187 1.67073580 -2.15709346 +C 21.42249996 22.60831983 18.67818990 0.50649340 -1.42813011 -3.56594771 +C 20.86451990 23.01941008 19.77611984 0.24153109 -0.17294854 3.25297697 +C 19.10128006 22.09698988 21.30516993 -0.12755924 0.13480097 0.49793483 +C 18.12361293 19.71219984 21.18358016 -2.00513901 0.12361963 -0.20598112 +C 18.13641215 21.16994012 21.36216995 1.38026786 0.56027280 0.76114815 +C 13.73593008 14.06026997 18.14777698 -4.23438907 -2.65965514 -2.31027862 +C 17.14956616 19.49040989 19.97033004 0.71916431 -2.60029280 0.65609493 +O 12.62323987 13.60090994 18.82582003 -0.65327473 0.01924237 0.41628628 +O 14.72371983 14.23688994 18.74028013 4.40233772 1.47078943 1.53596932 +56 +Lattice="33.27103 0.0 0.0 0.0 41.94616 0.0 0.0 0.0 34.5507" Properties=species:S:1:pos:R:3:forces:R:3 energy=-323.09322372 stress="0.00018643860865405032 1.8047623229929485e-05 -3.486653049031934e-05 1.8047623229929485e-05 -7.528934602713684e-05 -0.00014961909123371476 -3.486653049031934e-05 -0.00014961909123371476 0.00013210652137360163" free_energy=-323.09322372 dataset=MD22 subset=DHA index=66 pbc="T T T" +H 12.50000017 15.75252007 14.58856008 0.51333510 -0.36187235 0.71148605 +H 13.11796996 16.00222011 16.23190504 -0.41517759 0.77410831 1.25932151 +H 13.53483999 18.54590991 15.92962995 1.70299566 -0.68922345 -0.45571356 +H 14.68717014 19.32951997 14.94746998 0.41249660 0.82758753 -1.00298763 +H 15.64654495 21.73667796 16.09918198 -1.47519363 -0.63642872 1.14661485 +H 13.87565012 21.28422697 16.20752399 0.35587226 -0.00818093 0.36256946 +H 15.87841907 25.24955980 16.38777499 0.80996016 -1.57309427 -0.26166991 +H 15.99351288 23.52258984 15.64398998 -0.49008914 0.32996235 -0.52968341 +H 12.51439987 13.65269991 15.94679992 -0.54289966 -0.63316676 -0.53949283 +H 14.08685994 13.93808020 16.42052388 1.48343719 -0.60111084 1.26030852 +H 15.23100009 15.47856005 14.14214983 0.32887542 -0.42343359 -0.58789215 +H 17.77357986 26.31912019 15.41145997 1.10888815 0.16227650 0.49949386 +H 17.40287604 26.65430021 17.04811488 1.42918466 -0.59996341 -0.28405346 +H 16.15346502 17.42379980 14.51608998 0.83723633 0.38497987 0.07242664 +H 15.21958015 18.08479997 17.61855489 0.77016923 0.87888857 0.22175009 +H 15.08531990 20.12191020 18.64303013 0.59483639 0.57492622 0.04827350 +H 13.84580002 22.40592517 18.71396997 1.28940619 0.23720790 -1.45519175 +H 17.94934006 27.80357004 18.92221015 0.94455712 0.48159701 -0.13636043 +H 18.37513006 29.44615986 18.47993010 0.70303002 -0.31051536 0.51933207 +H 15.21920984 24.58812003 18.32758984 -0.11970973 -1.15469942 0.51662984 +H 17.79640013 22.83574999 16.68124104 0.84712341 -1.00717533 0.43093815 +H 19.68336992 24.57737007 16.66754411 0.40276977 -0.45333447 0.24313915 +H 20.37403990 27.07059991 15.93186987 0.30390254 -0.25621760 -0.27294833 +H 20.77102983 28.41221008 17.83065714 0.06019828 0.15011455 -0.44861122 +H 20.57663985 29.06855004 20.32916994 0.16143126 0.48104569 -0.45514728 +H 17.55693987 26.62372020 21.75928007 1.28000905 -0.72274061 -0.10831435 +H 17.79769004 26.45068013 20.10553984 0.64002564 -0.18916280 0.03421033 +H 20.09635989 27.29611001 21.96487989 -0.29580456 0.76053929 -0.60048984 +H 18.44177992 24.29938993 20.60507006 0.19636448 -0.62557287 0.33881264 +H 19.63078007 24.70665988 22.05070003 -0.82683952 0.19642903 -1.03410875 +H 19.92755998 25.25754006 20.33739991 0.31825857 -0.88824260 0.01006416 +H 14.08314989 13.50761989 12.49999997 -1.86481979 0.95608299 1.21998051 +C 13.34129010 15.52788999 15.31586993 0.06607871 0.38017357 -2.46807338 +C 14.69204002 18.55040990 15.67690989 -1.78375131 0.53066618 1.21539856 +C 14.78939005 21.42380407 16.84460988 0.95744341 0.83484980 -0.79620749 +C 16.24058488 24.15591981 16.49749696 -2.42392442 0.21041221 1.59201791 +C 13.47058997 14.00315001 15.57580003 0.02138219 1.50632015 -0.92069320 +C 14.61891994 16.14824014 14.71124996 -0.12529573 0.61254851 2.43475785 +C 18.29702000 26.25852015 16.42449513 -0.64290451 1.60074875 0.26858934 +C 15.24517987 17.30798016 15.08234002 -1.36853009 -1.03150242 -1.51798877 +C 15.25368994 19.02878991 17.00978641 -0.93337701 -7.46656840 -2.30363966 +C 15.16903014 20.15394993 17.55032416 -0.91537870 4.59127398 2.51154394 +C 14.60091998 22.55484998 17.83562001 -0.73680101 -0.63058534 0.72060910 +C 18.85632997 28.46970988 18.78308001 -0.27611694 -0.10002668 0.89424846 +C 15.35367005 23.64372993 17.74392314 0.31046144 2.92105694 -1.20702589 +C 17.65731990 23.89052981 16.71957297 0.24773390 0.25229014 -0.31759900 +C 18.62758997 24.79131982 16.68896312 -0.21079239 1.43924736 -0.41165996 +C 19.55694001 27.19395014 16.62780804 -1.73690790 -0.75586885 0.54005796 +C 19.76291995 28.00901982 17.68365497 0.13483634 -0.08998613 -0.49278178 +C 19.71324997 28.45786009 20.10603011 -2.57470608 -3.02805558 1.86997371 +C 18.42525986 26.40409011 21.02710997 -2.56219946 -0.50580199 0.40854295 +C 19.40599999 27.47379017 21.09513995 2.12034847 2.50113266 -1.65324073 +C 14.09761015 13.34151016 14.35291014 -3.81709193 2.08601455 0.76678877 +C 19.14306004 24.99669996 21.06354990 -0.06182466 1.68347637 0.25929207 +O 13.45439996 13.90224014 13.24358010 2.64930950 -1.78558207 -1.86241782 +O 14.92260992 12.50000014 14.29313984 2.19817829 -1.81784411 -0.25317938 +56 +Lattice="40.0188 0.0 0.0 0.0 33.3675 0.0 0.0 0.0 36.36676" Properties=species:S:1:pos:R:3:forces:R:3 energy=-323.4181036 stress="-4.154578785874641e-05 -4.358890842204955e-05 -3.9098523338033226e-05 -4.358890842204955e-05 4.194024499399311e-05 4.545789088074053e-05 -3.9098523338033226e-05 4.545789088074053e-05 0.0002203828063748014" free_energy=-323.4181036 dataset=MD22 subset=DHA index=67 pbc="T T T" +H 14.98792982 16.73263706 14.86243003 0.28996572 -0.39501951 -0.24279076 +H 16.31230998 17.74096387 15.61311996 -0.62787285 -0.25129133 -0.33937280 +H 18.07690015 15.97514009 16.75362992 -0.57178052 -0.35822486 -0.44169599 +H 16.85717995 15.15200991 15.48177995 1.18148590 0.44071013 2.46204100 +H 20.19732628 15.55386005 17.22438308 -0.46931929 -1.54357047 0.99900266 +H 19.71447705 15.03570015 18.80571091 -0.95010414 0.62325547 1.94879538 +H 23.06057018 15.58563992 15.88218016 -0.66106314 0.68873426 0.88578709 +H 23.70718994 16.44365515 17.25042605 0.02680801 0.03176332 -0.04555575 +H 14.64899019 19.53030006 15.94018005 0.15073471 -0.50211673 0.31997095 +H 13.46940004 18.29472990 16.48827004 -0.07455851 0.26412082 -0.34755016 +H 14.22726007 16.83983315 17.66352808 0.55702379 -0.28114280 0.01326491 +H 23.87287018 18.30326997 18.24432996 0.12214970 0.06395781 -0.15755096 +H 23.81640005 19.55067993 16.98149386 0.52463336 0.38873730 -0.46490548 +H 15.92123987 15.14053015 18.36379913 -0.25456302 -0.30812481 0.97843823 +H 17.20432984 12.99154003 16.88770217 -0.27724343 -0.10815346 -0.55754589 +H 19.34692798 12.50000005 17.46362291 0.26011517 0.59829744 0.08453696 +H 21.67150002 13.22136002 18.77950684 -0.55656404 1.23258362 -0.79799672 +H 23.79024016 17.98187288 20.39275995 -0.50676552 0.18701095 0.62880635 +H 23.61433993 18.91560998 21.91221010 0.19159544 -0.02548951 0.62365550 +H 23.57799005 14.30139992 18.12693115 -1.64674117 0.94532375 -0.83035878 +H 20.83483217 17.06610985 16.41938994 -0.96202827 -0.85436097 -0.88539073 +H 21.36990994 19.17528988 16.70857987 -0.60760842 -0.14518899 0.25654052 +H 22.10878985 20.84701998 18.44840313 -0.31159414 0.82133784 0.25739988 +H 22.77400996 20.86749995 20.82853993 0.81575469 -1.92728882 -1.19894956 +H 25.70552992 19.41913990 19.50357012 -0.22755301 -1.23195108 2.60164970 +H 26.33031984 18.88249007 23.77817001 0.85041828 0.49912020 0.74259665 +H 24.94731013 18.32364984 22.92397009 0.45733587 0.10453675 0.42884762 +H 27.51880016 18.86139013 21.32206995 0.69347655 0.13479394 -0.36338837 +H 25.83387982 16.27763516 22.25159016 -0.18111764 -0.17193660 0.12057671 +H 26.56909001 16.32897206 23.86676016 -0.56661470 -0.61949777 1.83971729 +H 27.45650009 16.80148689 22.57363018 0.11435147 -0.21804656 -0.24048526 +H 13.87787994 18.40945003 12.49999984 -0.01686618 -0.13667918 -0.28629158 +C 15.25241007 17.39115602 15.68063012 0.88565542 -0.87141178 3.30916885 +C 17.25501004 15.20929990 16.66048010 -0.35546936 0.61573084 -2.78096653 +C 20.10959307 14.62689989 17.93225843 0.02228748 0.37351804 -3.73728595 +C 22.74813980 16.01154002 16.91414298 2.12763377 -1.07668219 -0.62146601 +C 14.25342996 18.50721013 15.74359008 0.12080049 0.79568377 -1.56662379 +C 15.13185983 16.59218991 17.07522591 1.08093470 0.12207293 -1.67570856 +C 23.24011012 19.05075002 17.74588060 -0.78336976 0.43640938 1.70079437 +C 16.05876007 15.67811995 17.45198191 -0.74486576 0.18124689 -0.40868448 +C 17.84893986 13.86591000 16.92169199 1.84999685 -0.51845373 1.38283980 +C 19.13884783 13.58518989 17.35702793 -2.00003731 0.60075520 0.09237555 +C 21.48679005 14.17290001 18.15113687 -0.42256015 -2.44293857 1.81417342 +C 23.98968986 18.96737999 20.90654008 0.43360974 -1.65150745 -2.77828566 +C 22.56925016 14.79219014 17.77088457 3.12219984 -0.31894351 0.29092661 +C 21.81381007 17.12273116 16.82114990 -0.43488704 1.65873479 0.08019686 +C 22.03930000 18.41586994 17.11606287 0.91423203 0.34542864 -0.20996415 +C 22.79688990 20.12659997 18.83990985 1.94007978 -3.28072734 0.39630301 +C 23.18049011 19.95653016 20.14802002 -2.11402559 4.12049950 0.06217445 +C 25.49524994 18.99372997 20.62915989 0.38499202 2.54056765 -1.94901606 +C 26.05770017 18.27182011 22.94640984 -1.81269859 1.28156385 -2.07126293 +C 26.47007989 18.82752011 21.53139993 -1.60281063 -0.62290816 1.59962192 +C 13.59316018 18.68944006 14.36948987 1.77053409 -1.57622892 1.51795990 +C 26.42538009 16.85426493 22.96896996 1.93548417 -0.95233633 -1.59118821 +O 14.37252992 18.12709391 13.29390003 -1.46130323 1.39139579 0.94134826 +O 12.49999984 19.16254983 14.34615005 -1.62230364 0.90233055 -1.78922929 +56 +Lattice="33.69152 0.0 0.0 0.0 32.03756 0.0 0.0 0.0 40.63368" Properties=species:S:1:pos:R:3:forces:R:3 energy=-323.89930917 stress="-8.299176774506084e-05 4.822045147645685e-05 4.5734814157637724e-05 4.822045147645685e-05 6.039269874733651e-05 3.732221480684335e-05 4.5734814157637724e-05 3.732221480684335e-05 9.045780478786026e-05" free_energy=-323.89930917 dataset=MD22 subset=DHA index=68 pbc="T T T" +H 14.27712997 17.12648985 14.11512987 -0.95031616 -0.63544351 0.55880066 +H 13.33450997 16.01328300 15.28865005 -0.44148131 0.24903978 0.09953929 +H 14.96316984 13.70081992 17.82114010 0.80982109 0.08745254 -0.12405260 +H 13.79749985 13.95229010 16.60195985 0.89732503 1.19222519 0.18107868 +H 16.32563604 14.72989999 19.77601303 1.88096084 -1.65451675 -1.23557541 +H 16.34548001 16.36859203 20.54785994 -0.50565308 -1.06329466 -0.67093526 +H 14.84972005 17.33030992 22.53662015 0.01861109 0.64018742 -0.29503702 +H 16.44356984 16.71226086 23.10383991 -0.76722888 0.30983843 0.18033629 +H 14.47128005 15.29476799 12.50000001 -0.21021906 0.13227274 -0.44416459 +H 12.66503993 15.60651395 12.96554984 0.76745267 0.18130131 -0.53305809 +H 16.32410106 16.21907594 14.70887002 0.77714575 0.66817320 -1.22088668 +H 17.31729001 18.51349001 24.68991994 0.25765968 -1.66119917 -0.66629006 +H 16.22293115 19.53756005 25.06706997 -0.45512383 -0.32332203 1.17486466 +H 16.74050399 14.90955189 16.57245005 0.68116723 0.23709636 -0.14067372 +H 13.36355004 16.21509495 17.53169989 0.55229118 0.51480497 -0.03226115 +H 14.28567010 16.97419002 19.57838910 -0.00437196 -0.81998022 -0.47575116 +H 14.66000007 13.72666014 21.16324484 0.46735554 1.67011326 0.12863769 +H 18.33169989 16.08357308 25.74650005 0.10146067 0.95913123 0.75861723 +H 19.30509002 16.04012502 27.10682992 1.02205393 -1.00737714 1.34106814 +H 14.42200014 14.53361003 23.35503001 0.16282124 0.11702109 -0.11773580 +H 13.98392008 16.43130812 24.80464020 -2.23117710 -1.01056524 0.91262719 +H 14.85988983 17.70749004 26.65406995 1.11283824 -0.29121264 -1.48084102 +H 17.13479989 19.46282987 27.43285994 -0.69785573 0.73929732 0.53689103 +H 18.65215005 18.17046001 28.13367999 0.80038271 -0.31039016 -0.02440926 +H 20.58718005 17.97819012 25.46641006 0.82226965 1.00083283 0.34212951 +H 20.63557994 14.21423015 23.94176003 -1.42114991 1.22793593 -0.20366677 +H 18.87103004 14.81023994 24.05262008 0.01308499 0.01127031 0.88835982 +H 21.19152000 16.76070197 23.62515011 1.51863420 0.89177543 -1.15268624 +H 19.06525997 15.89090496 21.71360000 -0.28460447 0.27075450 0.35134658 +H 19.16406001 14.13479014 21.85912993 0.54702890 0.10430351 -0.27397916 +H 20.66002010 15.23406290 21.66141010 0.35689165 -0.48304667 -0.46314084 +H 12.50000000 12.49999995 14.43818998 -0.14352872 -0.23614154 0.35065790 +C 14.07830991 16.07879788 14.50537005 1.98459139 0.55122044 -1.05951450 +C 14.68961997 14.47779002 17.09252011 -1.50449803 0.03685509 0.83433885 +C 15.73564396 15.48553404 20.14668403 -2.27528830 2.03833791 1.56341326 +C 15.32417616 16.64507906 23.23228988 0.86908985 -1.23527724 -0.43123872 +C 13.68835988 15.24442705 13.25071009 -1.30580875 0.20069282 1.86630265 +C 15.45106516 15.73513098 15.05891007 -0.06238552 -1.15554727 1.90712112 +C 16.59237315 18.55284015 25.49888003 -0.14681056 1.73515228 -1.17929157 +C 15.74212115 15.02838112 16.18918017 -1.38488002 -0.31712612 -1.09407428 +C 14.28162004 15.74668981 17.91502990 -1.41633751 -2.71385691 -1.52960039 +C 14.70010005 16.02625596 19.11979982 0.82732406 2.29583037 3.32475064 +C 15.02810014 14.80836991 21.36445998 -0.04902874 -1.21517416 -0.44025339 +C 19.06596008 16.72753284 26.34832020 -2.80327997 0.67740796 -0.85794900 +C 14.91548994 15.21458502 22.64347007 -0.05997583 1.25408304 0.66351886 +C 14.85496009 16.96225987 24.65236995 1.78504475 -0.73717896 -1.32760560 +C 15.45451787 17.60199003 25.65963987 -1.27915327 0.90824873 0.34846654 +C 17.37083998 18.70088988 26.72374005 -0.62763359 0.96511832 -0.15278508 +C 18.37098016 17.95712991 27.10064019 2.15708908 -2.52415691 -0.07097676 +C 20.13020006 17.02646987 25.36772020 0.11782688 -0.24966753 -1.11133668 +C 19.87454005 15.09139612 23.73105002 0.73991889 -1.59916535 -2.29384261 +C 20.44525014 16.35865814 24.22616003 -1.74241526 -0.36352194 2.11177996 +C 13.39858989 13.78291008 13.49977017 0.23560313 1.62584740 0.56995603 +C 19.68285013 15.07831807 22.10517986 0.06665519 0.01106357 1.81117630 +O 12.66619016 13.44806985 14.61538980 0.05591809 0.19864586 -0.48830536 +O 13.74892005 12.97556998 12.69158009 0.36388798 -2.09616901 -1.21386009 +56 +Lattice="35.33226 0.0 0.0 0.0 34.75116 0.0 0.0 0.0 39.55472" Properties=species:S:1:pos:R:3:forces:R:3 energy=-323.69049006 stress="6.796831172434994e-05 1.3596690725097865e-06 -3.8188692311244093e-05 1.3596690725097865e-06 2.6829226841755202e-05 0.0002543357172422922 -3.8188692311244093e-05 0.0002543357172422922 -6.867832083647392e-06" free_energy=-323.69049006 dataset=MD22 subset=DHA index=69 pbc="T T T" +H 14.42843998 16.94271990 15.22310984 -0.40144483 -2.17397399 -0.83263021 +H 15.21854987 16.02939095 13.96883006 1.30963754 -0.55862951 -0.56942405 +H 15.80757009 18.44965009 14.91459014 -1.95182265 0.91584587 -0.47085746 +H 14.19639996 19.16700994 15.62901998 1.15050983 -0.23668908 -0.85631027 +H 17.39616291 19.38534001 15.79552992 -0.38994864 1.49725935 0.50263002 +H 18.30482985 20.93439000 16.05494995 -1.13488088 -0.25309933 -0.45349192 +H 18.02145983 18.92187005 19.99395018 -0.01103658 0.50853134 -0.48766959 +H 17.78681899 18.33763007 18.37195113 0.09075031 0.10040630 -0.43709206 +H 13.16285998 14.35459007 13.69249011 0.46349535 0.30297803 0.78225540 +H 12.49999993 15.28472016 15.05474992 0.09586876 -0.60330013 0.05275587 +H 13.06145004 16.87663744 12.49999995 0.00462940 0.51365298 0.49915232 +H 18.05517987 17.39052508 21.49642989 0.32000926 0.35546150 -0.35034246 +H 17.16150300 16.12091508 22.08000005 0.13805440 -0.67066525 -0.18664074 +H 13.56599012 19.31742999 12.95232992 -0.31865363 -0.13530275 -0.18385062 +H 14.66431992 21.09207999 13.76158983 -0.73721715 0.68614384 -0.84806742 +H 16.49109492 22.25116010 14.88508983 -0.12313529 -0.06993889 -0.30481675 +H 16.13731300 21.72825002 17.34047004 -0.51603237 1.00001729 0.54134626 +H 18.72869013 15.36262983 23.11950996 0.58399908 0.13357203 0.07883496 +H 20.49251011 15.91260586 23.01646003 -0.64281900 -0.16384385 0.19281383 +H 16.11437883 20.98597983 19.38886818 1.84578161 -1.89242743 -0.68955928 +H 15.12922992 18.43657983 19.65815987 0.61500207 -0.09655320 -0.78688093 +H 15.34190999 16.44868003 20.66466018 0.92771047 0.45067960 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0.79617029 1.69109699 0.26840100 +C 13.45692014 14.91580984 14.63090013 -0.41160690 1.70892098 -1.02056301 +C 13.61161007 17.22962791 13.39895018 0.12423446 0.98212640 -0.33919738 +C 17.51635302 16.51465615 21.11107989 2.00498912 -1.25683051 0.29074843 +C 13.90493991 18.54172016 13.64331014 -0.11338782 -0.82229189 -1.76417034 +C 15.29262007 20.51325007 14.38622017 2.04090001 0.61991858 1.77308861 +C 16.33967499 21.17599014 15.01501997 -1.21285920 -1.60816367 -0.65610639 +C 16.70424314 20.83793016 17.48415691 0.89169394 -0.53690930 -3.14801014 +C 19.74482013 15.12827009 22.72375984 0.98574769 0.66626853 0.16717101 +C 16.82105795 20.30395009 18.68077619 -1.98624924 0.04074410 2.56942441 +C 16.18533202 18.07941992 19.69944986 -2.19430670 0.51490844 -0.05804569 +C 16.30967013 16.98000894 20.42597988 -1.38807278 -1.21165917 0.28045329 +C 18.67865011 15.55831987 20.45511984 -2.55410795 1.51190834 0.32933078 +C 19.67632007 15.12896998 21.22972981 -0.04059001 -1.42145448 -1.14599172 +C 20.17519992 13.77411990 23.26124006 -2.48088416 -0.20492197 -1.26634513 +C 21.87254014 14.46412017 24.89473014 0.40517912 1.50892779 1.80868576 +C 21.02963007 13.49927993 24.24499996 -1.06989252 0.22263953 -1.06480865 +C 14.11847007 14.04208992 15.64657990 -0.41640771 0.86163991 -0.16074313 +C 21.45411997 14.98636999 26.28900990 -0.29356250 1.04183754 -1.21727312 +O 15.41286988 14.35724993 15.88126992 -0.12494672 1.35174466 -1.74856774 +O 13.51909007 13.22018989 16.29353017 -0.40369141 -1.22681054 0.60092901 +56 +Lattice="39.00557 0.0 0.0 0.0 34.35692 0.0 0.0 0.0 31.7869" Properties=species:S:1:pos:R:3:forces:R:3 energy=-324.25054762 stress="1.8605582938237817e-05 7.096429227835604e-05 5.441121089163755e-05 7.096429227835604e-05 0.00019430182413007535 3.7917043109558274e-06 5.441121089163755e-05 3.7917043109558274e-06 2.732425965505638e-05" free_energy=-324.25054762 dataset=MD22 subset=DHA index=70 pbc="T T T" +H 15.77319019 16.56212297 14.17830008 -0.04530781 0.41161778 -0.39652007 +H 14.98443009 15.87696009 12.67203014 0.34974770 0.39536307 0.41070822 +H 16.02686994 19.68120014 14.05541002 0.96059920 -0.04759571 -0.57128960 +H 15.44752996 18.58697004 15.25240200 -0.00228059 -0.79372020 0.55793241 +H 14.72993981 20.05355014 18.57666996 -0.66364583 0.24576906 1.61099250 +H 14.90584011 18.78773985 17.34511990 0.61627019 0.86598616 0.68008832 +H 17.25664106 17.05520592 16.70940605 -0.62171812 -0.06480764 -0.96866626 +H 16.40685986 17.23171494 18.32049997 0.21373451 -0.23189192 -0.74941352 +H 14.49894999 14.51010988 14.55323006 -0.73872773 0.47431798 -0.19440400 +H 12.95529013 15.42160000 14.06339012 -0.27821839 -0.26092111 0.08100489 +H 13.22448005 17.26995798 12.50000007 0.00555367 0.77516704 0.19147744 +H 17.77989337 14.15128999 17.04526485 0.62180540 0.25449893 -0.39486071 +H 18.63187682 15.13222987 15.82842704 -0.42083308 0.75854340 -0.37074127 +H 13.53777981 19.71982007 12.94609012 0.02557254 0.03163150 0.65261275 +H 14.70964989 21.54939993 14.74137990 -0.41156773 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-0.76833427 -0.00242313 -1.77770449 +56 +Lattice="33.38663 0.0 0.0 0.0 38.24724 0.0 0.0 0.0 35.81271" Properties=species:S:1:pos:R:3:forces:R:3 energy=-323.25761062 stress="0.00014965755141294846 -2.3385786257005406e-05 2.160273689595958e-06 -2.3385786257005406e-05 9.34648390545283e-05 -3.420060515715148e-05 2.160273689595958e-06 -3.420060515715148e-05 0.00020396547781157087" free_energy=-323.25761062 dataset=MD22 subset=DHA index=71 pbc="T T T" +H 13.58599998 15.40057017 16.86141998 1.38365689 -0.56103724 0.96858374 +H 14.13019003 15.91266017 18.50362004 -0.46094862 -0.37917083 -0.15360597 +H 14.67436005 15.14738989 14.86233016 -0.63331122 0.67287538 0.56387441 +H 15.32635986 13.68282007 14.73713000 -0.26039727 -2.44832200 0.26418455 +H 17.18210495 18.23878502 13.88724998 -0.80885289 2.18081489 -0.99561975 +H 16.93564184 17.21013391 15.32889994 0.80217360 0.76728994 -0.62329223 +H 20.54686995 17.69049515 17.62662085 -1.27013231 0.18800054 -0.79301788 +H 18.83813989 17.14610612 17.42936301 -0.04235468 -0.51104181 -0.12201110 +H 14.11964987 12.92827010 18.02370286 -0.92159896 0.86978394 0.46381333 +H 12.50000001 13.66340998 17.98940288 -0.32959991 0.10208376 -0.08260516 +H 16.32639293 14.96301983 18.48034285 0.78216012 0.09816623 1.48049142 +H 16.61152410 19.29495999 19.63979008 -2.81922994 1.58527859 0.58044521 +H 17.20747010 17.89625651 18.91083598 0.19292668 0.48366739 -0.51976614 +H 17.39192990 14.94928984 16.41446984 -0.28225489 -0.40336123 -0.34548993 +H 16.28791083 14.33273018 12.94274992 -0.09209042 0.64072127 0.01823405 +H 17.36854791 16.47192011 12.49999990 0.65307452 -0.59399508 -1.77567406 +H 19.44506007 17.20840093 13.51947995 0.48397247 0.35619670 0.62601814 +H 17.08129301 20.57744999 22.73518002 0.30780318 0.72376534 -1.30758865 +H 16.55878090 20.91290009 21.03803002 0.51185757 -0.27271828 -0.06044945 +H 20.88662999 17.53673207 15.19139990 1.08397485 0.09214753 0.45611309 +H 19.46834992 19.93238007 16.40246005 -0.69630900 -0.65861929 1.81341002 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0.32909318 -3.36077470 3.15934385 +C 19.57474009 17.83624735 17.00713008 0.72067859 0.55174986 1.11320742 +C 13.51242987 13.85030014 18.34996095 -0.05575083 -2.88097323 1.28249873 +C 15.69387989 14.83455003 17.65640306 -1.21503889 0.80504796 -5.15538055 +C 17.46376791 18.93916006 19.20885109 2.26477759 -1.84719776 0.41857023 +C 16.29442991 14.81863994 16.39250018 -0.81983696 -0.20220234 1.04396325 +C 16.36666489 15.08359005 13.75623993 2.41701284 1.49940843 -1.32365260 +C 17.16440102 16.19109013 13.49312001 -1.97139936 -0.84518287 1.47855238 +C 19.05559001 17.44318812 14.53721987 -2.09935251 -0.48000660 -2.00164060 +C 17.46594906 20.88163985 21.67608000 1.12875909 -1.50471671 2.18161650 +C 19.88208004 17.61614596 15.55192001 -0.19727800 -0.41947199 0.33388672 +C 19.04699997 19.23995013 17.24998001 -0.42367162 1.95111982 -0.51171089 +C 18.14241994 19.77293995 18.18011416 2.25220676 -1.58438046 -2.68231152 +C 18.38994007 18.78428896 20.40634001 1.73617900 1.17252261 0.48890845 +C 18.52910990 19.70587992 21.40973013 -2.29430206 -0.36520676 -0.96899311 +C 18.20470003 22.21819004 21.67991984 0.08843917 -0.46810125 0.12015557 +C 16.15951888 23.79675001 22.21686983 2.74280983 -2.58979192 0.53517523 +C 17.68918609 23.43890004 21.91054008 -0.82562871 2.37709163 -1.52677020 +C 13.51262985 13.81717995 19.91128015 1.60048153 -1.79472669 -0.74116156 +C 15.65258997 24.81310999 21.26679015 2.03454654 1.93751801 0.20932488 +O 13.57174990 12.54880011 20.45803995 -0.84973211 -0.78110065 -1.85305979 +O 13.78080996 14.76027006 20.58898017 -0.23096726 2.21410051 1.21741933 +87 +Lattice="37.90982 0.0 0.0 0.0 36.92012 0.0 0.0 0.0 32.95088" Properties=species:S:1:pos:R:3:forces:R:3 energy=-503.18231368 stress="-4.293491685433037e-05 9.13019751386451e-05 0.00020454126326994274 9.13019751386451e-05 3.571506365598317e-05 -6.852459246670341e-06 0.00020454126326994274 -6.852459246670341e-06 0.0001525648276392575" free_energy=-503.18231368 dataset=MD22 subset=stachyose index=72 pbc="T T T" +H 15.77313994 13.70768997 13.94579995 -0.20646211 -0.51514172 -0.45625002 +H 17.30666798 16.14311018 15.09271003 -1.14664608 -1.21180810 -1.34228588 +H 14.58597005 15.80221010 13.31941987 0.55098168 -0.66217918 0.15354647 +H 16.66779994 15.62874018 17.02767994 0.54326669 -0.48110486 -0.33711302 +H 15.90519008 15.67599018 18.91053013 -0.36779859 -0.77984243 1.31490645 +H 17.05676114 17.63512016 20.45087998 -0.15339299 -0.59271238 -0.29837593 +H 18.32694710 19.22482004 18.98141011 0.35700724 0.12977282 -0.12383062 +H 15.89702999 19.27542017 17.04126988 0.83248541 0.25499151 0.56216924 +H 20.08192990 20.99822004 17.49498998 -1.12046645 0.78933152 -1.46411866 +H 19.00044007 22.89322015 18.17494984 0.42095499 0.94071977 0.57846443 +H 21.21321011 24.42012001 17.45337006 -0.11236332 -0.84041250 0.48220395 +H 20.88550019 23.78842008 15.37622006 -1.84051737 3.35305832 -1.55953241 +H 21.11004005 22.12872002 13.98445990 -0.49607892 0.41436392 -0.57826012 +H 21.56750012 19.37631991 12.89494993 0.17221826 0.47811173 -0.51411202 +H 21.13935003 17.02786984 12.50000002 0.11288162 0.01612214 0.38488777 +H 20.31604010 16.70222995 15.51224986 0.56612925 -0.21850175 -0.46506736 +H 22.44995998 15.29747994 15.70565011 0.12684641 1.40791656 -0.90143876 +H 22.93609012 17.78952010 15.98503996 -0.59375569 -0.04489361 -0.75892813 +H 25.15912007 17.08431997 14.13289011 -0.22254210 -0.22653966 0.78277420 +H 24.84259998 16.39696000 15.82995005 0.28614970 -0.66436159 -0.34470957 +H 22.79068018 20.70811983 14.64363995 1.00685648 -0.17671311 -0.23477737 +H 22.05158995 20.50092006 16.30197009 0.78084333 0.21802546 0.32309848 +H 18.90172290 19.25112009 16.39594996 0.66534615 0.06253068 0.88608797 +H 17.82272109 19.69932001 15.27880013 -0.99466122 0.54785059 0.73105310 +H 12.84787001 15.44482998 16.44304006 -0.54620893 -0.65548909 0.14294603 +H 12.50000002 16.44344982 15.02669986 1.49466298 -1.24921669 0.33754192 +H 12.57006002 14.68964000 13.73901012 -0.06294746 -0.68155189 0.61287019 +H 16.92457984 12.73273002 16.14939005 -1.27812650 -1.50342519 1.37900340 +H 17.58829397 12.49999999 14.55744012 0.83225182 -0.28705958 -0.35225299 +H 19.27749982 13.61055018 15.72639005 0.44605824 -0.11680087 -0.34705262 +H 17.72659316 16.25978994 12.80175001 -0.68851712 -1.92975633 0.65189046 +H 15.74099014 17.93512013 14.62253986 0.39639912 0.39922285 0.76108637 +H 14.27803010 17.41282006 18.27089984 -0.77399234 -0.05471699 -0.56039027 +H 18.42665599 16.66498014 18.21069990 0.62662274 -0.37755200 0.62143938 +H 15.64831011 19.35001986 19.70211011 -0.97703829 -0.57543284 -0.07238322 +H 18.24085200 23.51911993 15.95051008 -0.38309162 0.60321452 -0.43522257 +H 22.17019006 21.81852013 18.10549993 0.23064911 -0.42740055 -0.28025879 +H 23.39697003 23.32642016 14.87226008 -1.24621107 0.26964992 1.11621170 +H 19.11044982 18.46542006 13.86001003 0.39128098 -0.93168474 -0.96174912 +H 19.43761005 15.25477000 13.60852990 -1.28091868 0.61519400 -0.26071990 +H 22.45490001 14.56728008 13.55174994 -0.96895806 -1.30278541 -0.28052152 +H 25.11647986 19.12572016 15.52777994 0.13152978 -0.03363372 -0.09830770 +C 24.70139993 17.24291994 15.15431994 0.60439708 -1.63784885 -1.31056432 +C 23.19609007 17.32462011 14.98679997 -0.17046641 1.97258384 1.12302649 +C 22.37696008 16.05170999 14.81361015 0.40091223 -1.66315452 0.09868506 +C 20.87005990 16.35991989 14.59231994 -0.56982733 0.59543426 -1.95651631 +C 20.76735992 17.46771991 13.44484015 -0.34619833 -0.41828352 0.91023451 +C 21.61489991 18.70441988 13.74089985 0.00509505 0.02911133 1.23249866 +C 21.90490017 20.67591995 15.23886003 -1.61648681 -1.71565609 0.61577509 +C 21.02266019 21.89092012 15.04055999 2.80874482 -0.60636769 0.61744772 +C 21.53624992 23.18202003 15.84646998 1.88025088 -3.09781774 0.54233802 +C 21.09751010 23.30682001 17.30343993 -0.82846942 1.06465568 0.20064008 +C 19.49976017 23.03481989 17.19694993 1.51527534 -0.76541089 2.30321455 +C 19.35167001 21.61832004 16.75759015 2.90925561 -1.07879410 -0.63051984 +C 17.95539675 19.79791999 16.39815997 0.52145788 -0.65731809 -0.96817793 +C 16.97688212 19.04352010 17.27026992 -1.30733203 -2.11409583 -0.65589825 +C 17.29308906 18.93582005 18.78742993 0.10115876 -1.47607621 -0.04241561 +C 17.19754002 17.39861984 19.37414012 -0.97514523 2.15649891 -0.05195985 +C 16.00133015 16.72542982 18.69659984 -0.23755066 0.72681915 1.34492870 +C 16.28628007 16.60378984 17.25627008 -2.03221881 1.65342732 -2.68014290 +C 14.63278981 15.67577013 15.45404015 -1.04315954 -0.76641365 2.57211112 +C 13.10242990 15.49089005 15.37949011 -1.00298068 1.66845581 0.98609492 +C 15.17943008 16.15228003 14.18783010 2.71264338 -0.25822025 -1.26791560 +C 16.67525984 15.49820983 14.33060989 0.40366627 2.70637456 -0.97687839 +C 16.29009000 14.17767018 14.77639015 -0.29173001 -2.08526188 1.74939117 +C 17.35831101 13.21236004 15.33570992 -0.04589874 1.98486372 -0.62301213 +O 21.10026007 19.42951996 14.94050003 1.34293243 -0.35229235 -1.56795524 +O 18.09263295 21.14792005 16.83442007 -1.59573043 -0.44848955 -0.02697376 +O 17.09806010 17.59201998 16.68548011 0.30055653 0.82235859 0.26789193 +O 14.84422008 16.62779013 16.53178996 1.43002454 -0.20665720 0.79022752 +O 12.67312014 14.35218014 14.66434991 0.05286743 0.44017844 -1.00551344 +O 18.41423787 13.97477012 15.93632011 -0.08510373 0.16175583 -0.01939520 +O 15.30266998 14.39373004 15.84719984 -0.70593255 1.55943397 -1.31476375 +O 17.40275497 15.32251990 13.10829996 0.90037253 2.39080723 -0.74904112 +O 15.13443985 17.52691984 14.00441001 -0.26871028 0.77686789 -0.74726952 +O 14.83515016 17.49272000 19.05284993 0.61374883 -0.14536565 0.13779737 +O 18.35398211 16.67093018 19.19994002 1.02473052 -0.46885847 -1.16284408 +O 16.50391011 19.75472013 19.57262996 0.32142911 1.59900972 0.47330963 +O 19.75023983 21.47321991 15.33624010 -2.12563277 0.85606444 1.01555769 +O 18.91166399 24.03501990 16.43526003 -0.64320449 -0.19377993 -0.61325508 +O 21.78920016 22.65042015 18.40163015 -0.93746318 0.84551915 -0.89216779 +O 22.92322997 23.58232016 15.72475997 0.29602643 -0.68000051 -0.88170129 +O 22.97272010 18.30641987 13.87216989 -0.31829244 -0.50354020 1.03019519 +O 19.39120995 17.78641992 13.16687015 -0.48907310 1.09509353 1.07652263 +O 20.28340012 15.16112987 14.03870990 2.01218878 -0.51816313 1.24349508 +O 22.93882986 15.37216011 13.64783997 0.54894558 1.66943426 0.76155451 +O 25.40981998 18.25001996 15.84123013 -0.58080011 1.12375911 0.25742087 +87 +Lattice="36.7531 0.0 0.0 0.0 35.62803 0.0 0.0 0.0 33.56163" Properties=species:S:1:pos:R:3:forces:R:3 energy=-502.75415757 stress="0.0002143348776544574 -1.6716552752234494e-05 4.694981129011866e-05 -1.6716552752234494e-05 7.839218121737806e-05 -7.103070193545544e-05 4.694981129011866e-05 -7.103070193545544e-05 0.0001596877189933341" free_energy=-502.75415757 dataset=MD22 subset=stachyose index=73 pbc="T T T" +H 16.30171990 13.23763017 14.14667006 -0.24401366 -0.34794088 0.12380677 +H 17.23857001 15.96103002 15.08225990 -0.58490465 -0.50634981 -0.02080232 +H 14.29838008 15.21625990 14.35480989 -0.01111532 0.56722113 -1.49386673 +H 16.77825985 16.15122990 16.90218996 -1.39690083 -0.22344179 1.84171689 +H 17.15985590 14.34232000 18.61237014 -0.23676029 0.40655976 -0.24269867 +H 18.31686811 15.85087991 20.31306010 0.82066886 -0.39591398 1.03537456 +H 18.58801594 18.20843012 19.58140985 -0.97236518 -0.11004266 0.13001807 +H 16.19861018 19.23772996 18.73233988 0.23258957 0.17269066 0.66359941 +H 20.07372987 19.19052995 17.43710999 -0.80309793 1.94169864 -1.56887248 +H 19.79964988 21.32803004 18.81882988 0.92734791 0.36245867 -0.80811926 +H 21.04279996 23.12803009 16.84298993 0.41561293 0.44627636 0.79408493 +H 20.41089987 22.38363014 14.78701992 -0.50389360 0.80665282 0.41657192 +H 20.25962999 20.44162995 13.90197993 0.48610666 -0.25362699 -1.69850054 +H 22.78037002 17.79782990 13.69419015 -0.53096405 -1.15107457 0.78625426 +H 21.45450010 16.13942990 12.49999989 0.18958948 -0.23436706 0.46878039 +H 22.00262003 13.76982993 13.30926007 0.14839033 0.27849719 -0.24133981 +H 21.64225001 13.53744005 15.78304016 -0.73620669 0.03614394 -0.50636280 +H 21.06382016 16.05032989 16.03808002 0.53807130 -0.53604149 1.85637118 +H 23.73570989 16.16133009 17.74488994 -0.77801542 -0.31302270 -0.79678368 +H 22.56814991 14.96514000 18.18603004 -0.23677632 -1.25993725 0.58467629 +H 22.52761014 19.41582985 14.80453003 0.53301354 0.41095880 -0.64111704 +H 21.85721007 19.22932994 16.31069006 -0.65218097 -0.43971604 -0.10995159 +H 18.39001009 17.97213006 17.19396001 -0.34244408 -0.86296462 -0.81919191 +H 16.85902994 18.67042983 16.38208001 -0.40696050 -0.47029212 -0.98398557 +H 12.50000018 14.63963983 16.22347010 -0.62853161 1.14990444 0.15072366 +H 13.37805012 13.59980014 15.05974005 -0.18037270 0.44383240 1.34054186 +H 14.08208000 12.57168992 16.86322995 0.73862923 -1.23382577 0.62642700 +H 17.80055615 12.49999991 16.14125988 0.21800197 -0.01271761 -0.25664594 +H 18.50157302 12.91911986 14.51469985 -0.55444805 -0.52569394 -0.07816613 +H 19.35924998 14.60964993 15.11346987 0.03836286 0.00178835 1.60412697 +H 15.94818999 15.31325008 12.62405006 1.50206320 0.16399289 1.47175956 +H 15.02344009 17.37083010 16.06833012 -0.55759955 -0.54013752 -1.26156906 +H 14.95802987 14.98902005 19.82126005 1.25531122 0.00230235 -0.09128578 +H 18.90121190 15.25097015 17.82515996 0.28019203 2.28341934 0.92389132 +H 16.12163007 17.39013016 21.06163011 2.73136926 0.98297791 -0.81143438 +H 17.93346198 22.09352998 17.63241015 -0.37695863 -0.12320896 -0.04006970 +H 23.00036012 21.92043013 17.40028986 -0.24922774 -0.03745705 -0.25580168 +H 22.27838994 21.91333017 13.96973986 0.18514860 -0.03435373 -3.30967785 +H 19.65418001 16.56583008 14.17074012 0.53537866 0.38270248 -0.20164474 +H 24.25309982 14.25274009 13.41267990 -0.09885150 0.28493170 -0.04084479 +H 24.16200983 14.68984008 15.69689014 -0.31368851 -0.67072421 0.21121301 +H 21.41735007 16.40013017 18.96916014 -0.79166277 0.29322463 0.46270087 +C 22.64466986 15.87271989 17.64045991 0.96388126 1.15927909 1.56807879 +C 22.13236987 15.75297016 16.28585009 -2.58021986 0.10560719 -4.57992075 +C 22.30015990 14.31888994 15.41101989 1.62713018 3.19529858 1.96454918 +C 22.35684016 14.66402009 13.85478993 0.55449981 -0.01403031 0.83412105 +C 21.50001992 15.88635010 13.58857002 -0.95048988 2.63015245 0.11734813 +C 22.06691995 17.17812984 14.36297007 1.90472947 -0.06323218 -0.47977153 +C 21.55462988 19.20382989 15.23985994 0.84253342 4.07321179 1.00268197 +C 20.59913014 20.38662990 14.90543005 -0.49776863 -1.16422003 1.88632135 +C 21.06979989 21.73422985 15.35842009 0.02336055 -0.14306653 -0.63470010 +C 21.05064014 22.03852992 16.84978012 0.28476682 -0.78975435 1.89227988 +C 19.80659989 21.52222989 17.71156995 -0.98670627 -0.20841275 -3.39729344 +C 19.43791006 20.12223001 16.97636016 -1.78095866 -0.80712043 1.23833002 +C 17.51448289 18.62313006 17.22892988 1.41902288 -0.19621130 0.54046551 +C 16.71831004 18.31002986 18.47707012 -0.77739543 -0.64409565 0.06940049 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-0.17832881 0.37773264 0.16734234 +O 13.26337015 12.99793013 17.13410016 0.14413244 1.36213098 -1.26337141 +O 18.98817598 14.17384003 15.96699984 -0.28531559 0.96747971 -1.02955214 +O 15.73902993 13.69609986 16.14105012 -0.59559583 -0.08612557 0.24344582 +O 16.77033993 15.42776997 13.22338995 -1.10536890 0.11725705 -2.11129974 +O 14.71964007 17.03983002 15.15177006 0.27566439 1.55581070 1.28977429 +O 15.92028005 15.05530992 20.09142983 -1.06378893 0.29539559 0.47107166 +O 18.95977098 16.18502986 18.31516009 -0.27460286 -2.84376892 -0.63149074 +O 17.07466111 17.82942982 20.93942013 -2.26766546 -0.66399574 -0.17306936 +O 19.26672001 20.24063015 15.50412992 1.59769327 -0.74367877 2.26928854 +O 18.76577783 22.52502996 17.38470015 1.05750981 -0.87096243 0.51310586 +O 22.18978005 21.38523013 17.49158991 -0.17439233 0.62533223 -0.00603282 +O 22.40414986 21.98482993 14.87707987 0.44657000 0.40358387 3.07711458 +O 22.80448006 16.82723008 15.54772010 0.50356412 -0.42222726 -1.12543501 +O 20.13877000 15.72800988 14.06509986 -0.07067672 -1.52904201 -0.37366718 +O 23.73080997 15.08370011 13.39845983 -1.55548456 -1.16666858 0.62912710 +O 23.55108988 13.94193006 15.93660005 2.11344852 -0.79675371 -0.88036498 +O 21.92458990 16.92343004 18.34272997 0.46571835 -0.24168525 -0.07871355 +87 +Lattice="37.01193 0.0 0.0 0.0 36.40042 0.0 0.0 0.0 33.87" Properties=species:S:1:pos:R:3:forces:R:3 energy=-501.79141362 stress="-1.6838530565081632e-05 0.0001131949546919765 1.8276387022411358e-06 0.0001131949546919765 -6.316352934264462e-05 7.346110814001962e-05 1.8276387022411358e-06 7.346110814001962e-05 9.90698453212631e-05" free_energy=-501.79141362 dataset=MD22 subset=stachyose index=74 pbc="T T T" +H 15.32028008 14.20525007 13.71388984 0.50693796 -1.01306011 -0.57931595 +H 17.52082216 16.21052009 14.33692985 -1.69443842 0.04431760 -0.78075950 +H 14.42151013 16.68601987 14.27404003 -1.73015742 0.24680504 -1.48456797 +H 16.99553293 16.81362009 16.82961993 -0.28335679 -0.50539479 1.00183708 +H 17.66296685 14.97849983 18.39219003 0.31801575 -1.31538052 -0.36345282 +H 18.56099286 16.42883015 20.29796991 0.86265718 -0.71489376 0.35010566 +H 18.76652307 18.70651982 19.61772009 0.64615918 1.32778533 -0.48364283 +H 16.26177994 19.41841994 19.38957990 -0.51901712 0.23511113 -1.06762470 +H 19.70657982 20.54712016 17.32746016 0.70411793 -0.20662876 -0.06381807 +H 19.00063018 22.92172013 18.03557009 0.12237871 -0.66642255 -0.94106883 +H 20.66525987 23.90042004 16.20684005 -0.40339786 -0.33494534 0.34985155 +H 20.10061993 22.77492014 14.16570006 -2.27893483 1.93730740 -1.99252854 +H 19.69602994 20.57381987 13.73204010 0.33020494 -0.00469249 0.86034665 +H 22.42670018 17.73302007 14.88492003 1.20151043 0.42960798 0.50916148 +H 21.85970999 16.44262992 12.80352013 -0.25457845 0.71478391 0.66767372 +H 20.92912014 14.43578012 14.48757006 0.34911168 -0.39427892 0.41687275 +H 23.16010009 14.35893993 15.84788985 0.02469582 0.17835440 0.56983928 +H 21.18267999 15.04320012 17.23281993 0.68570600 1.10226827 -0.64935173 +H 22.82437006 17.44472001 17.69441993 0.70515434 2.12618743 -0.06889156 +H 23.80578986 15.91108004 17.74641004 0.14517922 0.29932929 -0.11370893 +H 21.94949982 20.04601997 14.81110002 0.10838489 -0.36612726 -0.04384310 +H 21.02475009 19.51572009 16.26278008 0.04320017 -0.48708068 -0.00728372 +H 18.51060296 19.06221999 17.33196013 0.16167400 -1.93988558 0.24401683 +H 16.93596482 19.07782012 16.55882996 -0.00698774 0.05017517 0.38496867 +H 13.39001985 14.48739009 14.74425995 0.04378508 0.33727786 -0.37611625 +H 13.71521999 13.88512986 16.32387986 -0.34902409 -0.64369949 0.73824940 +H 12.49999989 15.64804988 17.19541999 0.42671446 0.00741651 -0.91043347 +H 17.26392198 12.49999996 14.36431984 1.02803797 2.11896154 -0.34415523 +H 17.92846416 13.53218010 12.96563990 -0.48375354 0.07319828 0.60026914 +H 18.92530017 14.94659013 14.43496995 0.26168809 0.03999529 -0.12460072 +H 16.45363016 17.29851991 12.49999988 -0.45223852 -1.64689120 0.03020761 +H 15.17006013 18.13972015 15.79253001 0.08449265 0.96015470 0.34016984 +H 15.98246015 16.09273015 20.44162986 0.36899300 0.46341805 -0.31834480 +H 18.96639008 16.42212993 17.48641004 0.39032016 0.36782231 0.65180974 +H 17.04606014 19.04161990 21.37000012 1.03200899 -2.37368503 -1.13467078 +H 17.05855796 22.56171997 16.12431003 1.75424905 0.51564153 0.65950252 +H 21.79919992 21.54721988 16.94441992 -0.28118084 0.84524540 0.16015033 +H 22.19460985 23.19222002 14.34936014 -0.88326637 -2.09474676 0.85863816 +H 19.70730007 17.13922002 13.33401984 -0.50752776 -0.78296256 0.20161800 +H 22.51708998 13.36171984 13.33690014 -0.49696358 -0.18314606 0.31934294 +H 24.51193011 15.73419002 15.15658994 -1.17619037 1.12814862 -0.47400554 +H 21.54911994 16.39343002 19.40686003 0.44878158 -0.10723479 -0.03750435 +C 22.84320987 16.41452006 17.85219012 -1.83387114 -1.96269605 1.89406843 +C 21.82731011 15.88478001 16.77550007 0.87984541 -1.32810300 -0.08561565 +C 22.65858992 15.31715987 15.64454013 -0.02510092 -1.55255908 -2.86060908 +C 21.85519009 15.01567994 14.31856011 -1.05300674 -1.76769802 1.36985567 +C 21.30298986 16.30330003 13.77233998 1.44480154 -0.47966714 -0.40503738 +C 21.44416002 17.34571997 14.86309996 -1.20316383 0.99114917 -1.06697521 +C 20.98238993 19.66741993 15.17736986 -0.66479055 -0.50685836 -0.81795097 +C 19.96822012 20.71711995 14.82291998 -1.03755174 1.18541226 -1.80571214 +C 20.50792993 22.23112007 14.91538000 1.21126428 -2.46646930 3.50736654 +C 20.38384003 22.82291992 16.34689013 -1.48603981 1.38438976 -0.74004595 +C 18.96590004 22.57431998 16.94782013 0.09226936 0.20774917 0.94024149 +C 18.88353998 21.06031986 16.84238994 -1.99469397 0.32977369 0.54137737 +C 17.47337398 19.34001999 17.48978992 0.27050618 -0.21720801 -1.08170798 +C 16.77513985 18.69141984 18.71653998 -0.13362885 2.65533714 -0.82137211 +C 17.80998786 18.23521992 19.63142999 0.77728890 -3.50798583 1.51389656 +C 18.25856986 16.75682014 19.31522001 -0.69557241 0.81727144 -0.25801675 +C 17.17341893 15.82108983 18.81534995 -1.42531075 1.45081833 1.20695053 +C 16.38764011 16.53391999 17.76379009 -1.06816990 0.98327272 -3.20380448 +C 15.07068014 15.43477982 15.90050012 1.45953486 1.27497764 0.26557630 +C 13.62522992 14.79850994 15.76148985 1.06288723 1.12553446 0.80804594 +C 15.33991010 16.63222005 14.75775985 2.96606680 -2.51291258 1.46123769 +C 16.46443987 15.92313987 13.90469987 -0.19151952 1.97554671 0.65229630 +C 16.28338010 14.45527000 14.20067016 1.21350280 0.26655739 -1.63199655 +C 17.59577095 13.60893985 14.04543988 -1.69533026 -2.58738750 -1.93092191 +O 20.59324983 18.41181984 14.44398004 0.63871168 1.20819041 1.71759144 +O 17.73376808 20.72721998 17.51113005 -2.22054407 1.11221168 1.63786200 +O 15.80290011 17.76682005 18.24390988 0.18456252 -0.63724479 0.73552668 +O 15.20985018 15.82323018 17.29241995 0.26204646 -0.74397898 -0.65631772 +O 12.61044015 15.71680991 16.21195001 0.04289531 -0.56413756 0.35328895 +O 18.63600308 14.09189989 14.82095010 0.29265225 -0.04328253 0.74200256 +O 16.15395012 14.42517995 15.55292991 -2.79335734 1.04710330 3.52690761 +O 16.22189995 16.31365012 12.55263996 1.24192336 1.17416631 -0.49619978 +O 15.81708012 17.93981996 15.09366016 -0.91897887 -0.89581724 0.62574277 +O 16.28166015 15.40419983 19.82567986 -0.12673327 -1.31505057 0.55238720 +O 19.27489007 16.81642001 18.34152999 0.86019724 -0.41269424 -0.56590617 +O 17.41585300 18.12562008 21.00919995 -1.56516176 2.38785815 1.47858811 +O 18.65871101 20.62961990 15.49471991 2.25563816 0.33242787 -0.36667376 +O 17.81176998 23.18842018 16.38379014 -0.55162931 0.08548924 -0.99052951 +O 21.24860009 22.27392005 17.33427988 0.75577943 -0.73552251 -0.44301355 +O 21.88960008 22.27182011 14.70329012 2.83252419 1.19427505 -1.77863447 +O 20.97465999 16.83272011 16.12234998 -0.49967950 0.82815680 0.67762758 +O 19.92689000 16.19085986 13.54601996 -1.17245510 0.55518966 -1.15062805 +O 22.69903989 14.30554015 13.40910015 0.53403647 0.87669584 -0.43272961 +O 23.64351994 16.23206987 15.01031998 2.49284205 -1.39319269 1.97986231 +O 22.49883014 16.13490004 19.32316015 -0.36863240 0.41275541 -2.15284320 +87 +Lattice="37.25099 0.0 0.0 0.0 36.51737 0.0 0.0 0.0 32.80165" Properties=species:S:1:pos:R:3:forces:R:3 energy=-501.56519147 stress="-8.914009113969466e-05 5.0144565185256756e-05 -0.00011916947078198185 5.0144565185256756e-05 0.000270351941463057 -5.444179428635438e-05 -0.00011916947078198185 -5.444179428635438e-05 -2.5376808943634787e-05" free_energy=-501.56519147 dataset=MD22 subset=stachyose index=75 pbc="T T T" +H 15.58254991 14.79422003 12.86923994 -0.86434626 -0.05065482 0.60827069 +H 14.23933993 15.83862010 15.35472987 -0.82536949 -0.50347176 0.63132441 +H 15.25642010 12.99912983 14.97242008 0.45684723 -0.50375034 -0.24634349 +H 18.42237951 16.14792003 16.48043985 0.13542750 -0.30913024 0.99574313 +H 18.53149101 15.79895018 19.03174005 -0.83922957 -0.29841634 -0.64170068 +H 17.55610289 17.50477002 20.30165003 -0.95066713 -0.13048802 2.78811229 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stress="0.00018600771983003588 0.0001917784131980264 0.0001578147232442752 0.0001917784131980264 0.00021602744385770535 6.187794698345907e-05 0.0001578147232442752 6.187794698345907e-05 0.00016324806928552082" free_energy=-503.45339334 dataset=MD22 subset=stachyose index=77 pbc="T T T" +H 14.10461020 15.58834995 12.50000007 0.04292782 -0.33380088 -2.91809741 +H 13.70945020 14.39100983 15.19151995 -1.11137718 -0.42136804 -0.79262675 +H 15.72743998 13.37266017 13.20502991 0.42556666 0.50045003 -0.91376981 +H 17.81011020 15.94256991 16.62664987 -1.62112279 0.07921644 0.48343896 +H 16.52616012 14.92808002 18.58778994 -0.22128320 0.52805442 -0.07243709 +H 16.50783020 16.99790012 20.13887993 -0.97282320 -0.05738672 0.59528906 +H 17.47143008 19.11559984 19.22718005 0.66582163 0.22342744 -0.00037464 +H 16.68223010 19.53239992 16.82222008 -0.29533286 -0.00890020 -0.66449244 +H 20.96935015 19.93759992 17.83333994 -0.81344309 -0.47285411 -0.33316679 +H 20.39567989 22.08789987 18.16681007 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0.63664165 0.05289037 +C 14.23592004 15.71578002 13.51105988 0.15533576 0.99137925 1.84295214 +C 13.54311984 17.04520012 13.86157012 2.29844987 0.01619952 0.11378881 +O 23.37103002 17.91159991 15.81064001 -0.31498107 0.96203373 1.10362131 +O 19.05328324 20.11329986 16.76673007 1.55610285 1.13872714 0.13087433 +O 16.46897992 17.52399997 16.36004995 -0.07600962 0.25696602 -0.31995374 +O 15.87592020 15.26496985 16.08851013 -0.47259284 -0.17432014 -1.23063298 +O 18.26044219 13.79833010 15.03383988 -0.33590490 0.62968072 -0.14302652 +O 13.81537981 17.36479993 15.22327986 -0.96358498 0.28645348 0.21828136 +O 15.65167990 16.09601986 13.79433990 -0.45763773 -2.22678682 0.80972149 +O 13.11412988 13.67094013 13.10850010 0.43935714 1.99386064 0.33156846 +O 15.57332015 12.50000011 14.93728004 -0.34053453 1.99792924 2.10659743 +O 14.83639010 16.31699987 18.42416014 0.79592880 -0.66415956 -0.14196145 +O 18.31895205 16.80479989 19.38044015 1.62648114 0.80755192 -0.66157441 +O 15.51977014 19.13900013 18.94007997 0.36446993 -0.88901213 -0.13318755 +O 21.15828005 19.93819996 15.76807989 -1.71253524 -0.49010966 -0.54164964 +O 19.88868014 22.53149995 16.19304985 1.09299020 1.59064291 -0.36566978 +O 22.77028016 21.68540002 18.33444989 -1.48211769 0.58913078 -0.37505256 +O 24.34460000 21.73700015 15.93479015 -0.93456178 1.75379812 -2.68713008 +O 24.37820982 16.54480008 17.37603007 0.67167293 0.44262543 0.09027385 +O 23.57682994 15.36922017 14.70252000 -1.00642781 2.63961548 0.17882781 +O 27.20253006 15.87839017 14.98188009 -1.34192809 -1.01071692 -0.05309491 +O 26.84919012 13.98020008 16.94512994 0.31273362 -2.93183381 0.41883663 +O 26.52888991 17.67819997 18.93251004 0.38462969 0.07751875 2.95461492 +87 +Lattice="35.61181 0.0 0.0 0.0 36.45034 0.0 0.0 0.0 33.97927" Properties=species:S:1:pos:R:3:forces:R:3 energy=-502.16848729 stress="8.359699440197949e-05 0.00018536696026166357 3.549022577274147e-05 0.00018536696026166357 4.0643209465561565e-06 1.758601369799741e-06 3.549022577274147e-05 1.758601369799741e-06 0.00022009532870597234" free_energy=-502.16848729 dataset=MD22 subset=stachyose index=78 pbc="T T T" +H 17.25934206 13.28428012 15.63447987 0.41312106 -0.82942971 1.22891164 +H 17.40082387 16.08626004 15.47015000 -0.57924743 -0.25351113 0.02200351 +H 14.94834001 14.75030988 14.35979003 0.36136808 0.58460651 2.13052493 +H 15.97318985 16.31928998 17.89528007 -0.49810897 0.10383023 0.68610425 +H 14.84850016 15.49954990 20.23229984 0.49901490 -1.27615650 -0.07292214 +H 14.33450992 17.49274015 21.47927007 0.28404970 0.32752990 -0.15288661 +H 15.40931993 19.58204010 20.01013012 -1.68737788 -0.41665183 -0.12906858 +H 13.92289010 19.42444013 17.76917008 -0.65455845 1.25206343 -0.39123880 +H 18.23264987 20.57034004 19.00720003 -1.03632711 0.45627474 -0.64503422 +H 17.43035282 23.02384013 18.97383986 -0.01676730 -0.24278910 -0.40461410 +H 19.44903997 23.95033997 17.51193987 -0.46214251 0.87909537 0.31905347 +H 19.74831984 22.56773994 15.86951992 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13.55637015 12.87136010 17.37018006 -0.22774524 0.09774797 0.29937735 +H 12.65534007 13.37985984 14.81482988 -0.24436151 0.06629480 -0.58485663 +H 18.17995009 13.39750982 17.97005009 1.06494659 -0.16305365 -0.22794408 +H 19.22663994 14.25965003 16.72388993 1.56628743 -0.45310619 -0.71088002 +H 18.89093987 16.09785015 17.79624001 -1.19763972 -1.63872407 0.63909102 +H 16.84530705 15.08867000 13.32345016 -0.19546138 0.54445749 -0.06350572 +H 14.38279989 17.02664017 16.00460009 1.08723889 -0.82670939 -1.32179285 +H 12.81624990 16.66543990 18.79629002 -0.65573590 0.04153574 -0.01861090 +H 16.54444210 16.60254010 20.85782015 0.70904558 -2.19803827 0.47801811 +H 12.86562995 19.83723987 19.38596016 0.10278555 -0.26975974 0.73107965 +H 17.33578495 22.76673984 16.05601004 -0.16838712 0.32237378 1.55682813 +H 19.95097988 23.79143982 19.40666984 0.52967446 0.12368096 1.11196041 +H 21.61432989 22.47183983 17.94687997 0.08388494 -0.01413288 -1.64367991 +H 18.76820982 18.08103989 16.06578010 0.49520830 -0.04732025 -2.02807024 +H 22.20195004 17.00693986 12.49999993 0.32997866 -1.18017577 -1.56027162 +H 20.31769000 13.89832984 13.23372993 -0.75525814 -1.44057027 0.28705658 +H 22.72830007 15.08526007 17.19224014 0.46330004 -0.40068677 -1.59132821 +C 22.50802002 15.34005014 15.12044997 1.55376841 -1.35100076 -0.45964751 +C 21.02187010 15.35519999 15.23997001 -0.74389186 0.23885001 -0.77747628 +C 20.20850989 15.71544016 13.97445016 2.09751473 -2.53484113 0.34577425 +C 20.54986013 17.11913984 13.62843008 -0.42743108 1.32841204 -3.31535437 +C 20.29692013 18.08713985 14.75001001 -0.96196856 -0.78259077 0.89894833 +C 20.98991990 17.67814006 16.06369989 -2.58495314 -1.10463785 -0.11833371 +C 20.58657982 19.57484007 17.65875003 -1.25342757 -0.76300110 0.34496442 +C 19.77507001 20.55043998 16.82895994 0.78729171 2.38605928 -0.47677798 +C 20.09125017 22.14243993 16.79057017 0.92358753 -1.38200605 2.60180485 +C 19.30833984 22.96634008 17.93973005 1.07717920 -1.97056318 -1.77644434 +C 17.85611017 22.56463984 18.05146000 -0.81270630 0.71590276 -0.82355524 +C 17.68421802 21.02864001 18.10139016 1.01032447 -0.40600896 -0.91740755 +C 16.07448301 19.28583990 17.71886989 1.59712848 -0.01921029 0.86151936 +C 14.66648998 18.78084012 18.18268998 1.15601159 1.47205683 0.58625077 +C 14.51669994 18.87213984 19.71935014 2.22832167 0.28160106 1.29153042 +C 14.88865995 17.56914006 20.52386984 0.55773845 -0.26881875 -2.00746832 +C 14.49622992 16.33038984 19.66174984 -1.99398067 0.97898180 0.09354542 +C 14.88581991 16.35711012 18.17275988 1.33475716 -0.02790121 0.05458817 +C 14.83208988 14.48747996 16.65583998 -0.78695089 -0.90051511 -1.21644653 +C 13.79373996 13.26854014 16.38365991 -0.07040829 1.68070913 0.42403424 +C 15.28449982 15.29734018 15.37613004 0.01001120 -1.11686321 -1.54886655 +C 16.81513673 15.14064017 15.39167998 0.15074132 0.27413145 -1.97063946 +C 17.17466893 14.07678997 16.41933984 -2.01537891 0.33838820 -2.25064466 +C 18.34458989 14.26602993 17.28866005 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17.15697983 23.22774005 16.93682000 0.25043402 -1.02876636 -0.44623682 +O 19.97543985 22.84673996 19.20252986 0.16386028 0.33287239 -0.33059506 +O 21.52352013 22.41474000 16.92883997 -1.05934532 -0.02274248 1.59077384 +O 20.59247999 16.30364003 16.22372017 0.57631657 -0.76491145 2.03528631 +O 18.89028996 17.90044012 15.05049005 -0.13178529 1.49881235 0.97061069 +O 21.88292983 17.47174001 13.24831010 0.75633035 0.56848371 1.72090668 +O 20.70544991 14.71316006 12.96054000 -0.08418909 2.81507524 -0.28113381 +O 23.11181007 14.67706001 16.34572002 -0.89794747 1.73982174 0.00313539 +87 +Lattice="35.83283 0.0 0.0 0.0 36.48433 0.0 0.0 0.0 33.94973" Properties=species:S:1:pos:R:3:forces:R:3 energy=-504.04626576 stress="-0.0002465388864573301 1.717213922786009e-05 3.851118484626936e-05 1.717213922786009e-05 -2.404859083561033e-05 9.285730303923308e-06 3.851118484626936e-05 9.285730303923308e-06 0.00019189217718486385" free_energy=-504.04626576 dataset=MD22 subset=stachyose index=79 pbc="T T T" 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18.84966986 13.34938995 -0.28035545 -0.71067528 -0.76990848 +O 19.45048007 15.97120009 14.02307015 -0.21056814 1.29594078 -1.32293437 +O 22.01790011 14.91773002 14.15950012 0.52321429 0.80618291 2.27902063 +O 24.33333984 16.26502992 17.47069998 0.62989234 -0.12932482 2.14510979 +87 +Lattice="36.63337 0.0 0.0 0.0 34.66894 0.0 0.0 0.0 34.1394" Properties=species:S:1:pos:R:3:forces:R:3 energy=-503.29741079 stress="5.791621148089593e-06 2.5110383885087335e-05 -9.377592835238057e-06 2.5110383885087335e-05 0.00031171809868916047 -4.9307541362421065e-05 -9.377592835238057e-06 -4.9307541362421065e-05 0.00018438575133651085" free_energy=-503.29741079 dataset=MD22 subset=stachyose index=81 pbc="T T T" +H 15.41920010 15.00995987 13.16880994 -0.03651658 0.26044766 0.25126092 +H 17.55664405 16.17014000 14.97900007 0.63033124 0.92510879 -0.21589674 +H 14.61741982 17.19084005 14.91372998 0.72332891 -0.30705999 -0.14367782 +H 17.39945795 14.14028986 17.05683013 0.28777326 -0.36815354 -1.23499414 +H 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13.51570983 16.81163003 0.93707661 0.30838600 1.09846936 +O 22.66197013 16.92514007 19.11702992 0.19873170 0.54148154 0.06915458 +87 +Lattice="36.36788 0.0 0.0 0.0 36.53853 0.0 0.0 0.0 32.42517" Properties=species:S:1:pos:R:3:forces:R:3 energy=-503.32049372 stress="5.596710052804685e-05 -0.0001970633860843315 0.00010140286525893614 -0.0001970633860843315 0.00011759757167466466 -2.975571443315371e-05 0.00010140286525893614 -2.975571443315371e-05 8.458978132656073e-05" free_energy=-503.32049372 dataset=MD22 subset=stachyose index=82 pbc="T T T" +H 15.02935008 14.98046005 13.17310988 -0.07286273 -0.17205830 -0.17911249 +H 14.83243002 17.24033013 15.12302990 -0.56810774 0.23332454 -0.15935880 +H 13.09926996 14.88574999 14.71899996 -1.47277521 -1.05294719 -0.70470212 +H 16.29050415 16.38031983 16.35867985 0.60298735 0.65244592 -0.99065442 +H 17.67988300 15.65951986 18.10547985 -0.26258408 0.29161725 -0.03029488 +H 17.64600887 17.62033011 19.81534013 0.98531963 0.06411245 1.82350378 +H 16.47515697 19.55483006 19.01279998 0.41903981 1.10045446 0.53280424 +H 14.58888014 19.54232987 17.98074995 -1.19884759 -0.91325108 -0.41213036 +H 17.92169013 20.13142999 17.34819000 0.03968495 0.88159762 -0.05380839 +H 17.67324805 22.06483013 18.66687984 -0.12261166 -0.19445787 -0.48261788 +H 19.15082991 24.03853008 17.75155004 -0.21182645 -1.43101605 -0.71379699 +H 18.78719985 23.46183004 15.32432989 -0.12040529 0.19843911 -0.10245231 +H 19.41349984 21.58222996 14.14714998 0.28022997 -0.76407430 0.77586806 +H 21.93275998 18.27432997 15.82495993 -0.67392488 0.34553692 -0.95514145 +H 22.23622994 17.77442990 13.34474992 0.64370401 0.45303792 -0.93083787 +H 21.90475999 15.36684989 13.39096000 0.51012089 0.49708393 1.84761753 +H 20.16263998 14.98939007 14.61064996 -0.00600232 0.75211852 0.86900398 +H 19.53116993 15.58124008 16.79664986 0.58661923 1.01491174 0.19796840 +H 22.31895996 17.02452992 17.42482008 0.36830947 -1.07454456 -0.43055465 +H 21.63372000 15.58309989 18.34870008 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0.0 0.0 0.0 36.31614 0.0 0.0 0.0 33.97573" Properties=species:S:1:pos:R:3:forces:R:3 energy=-501.80148049 stress="-9.085184374199553e-06 -0.00011296400012979144 3.5110230214139446e-05 -0.00011296400012979144 -0.00023224492554023418 -1.7219150274596243e-05 3.5110230214139446e-05 -1.7219150274596243e-05 6.285229649008245e-05" free_energy=-501.80148049 dataset=MD22 subset=stachyose index=83 pbc="T T T" +H 17.30690004 12.51504991 16.27649985 0.47160788 0.68860201 -0.29742948 +H 17.47406210 15.56258017 15.54003004 -0.00279525 0.04732312 0.02593164 +H 14.99923010 13.99021006 14.46982988 1.26328723 1.40483364 0.67181597 +H 16.13360184 16.14034998 18.22547989 -0.42166968 0.00362241 0.45033254 +H 15.19585014 15.21446999 19.98902991 -0.17760562 0.83524433 0.17296797 +H 14.43702002 17.29784015 21.47573005 -0.36809859 0.12092582 -0.96595867 +H 14.83682997 19.47893994 20.42562008 -0.28612693 -0.24594078 -0.66863750 +H 14.58220012 19.61924009 17.86306995 1.30926028 -1.19607467 0.11202360 +H 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15.16008013 -1.29041256 -1.52951286 0.41529934 +C 17.02116939 14.59122003 15.29114015 0.37718127 -1.36601260 -0.31932773 +C 17.28316013 13.61548996 16.47617997 -0.89997597 1.63152018 0.37867171 +C 18.50587988 14.13167995 17.32179003 -0.28599973 -0.98992489 -2.91827917 +O 20.31928997 18.27884005 17.36710991 0.85101277 -1.87210233 -0.47653852 +O 16.97452988 20.24553989 17.92476988 -3.28092725 -0.29127237 -0.54642929 +O 14.73756994 17.56174010 17.66451001 0.34977801 0.49594769 -1.27510982 +O 14.42225003 15.42662017 17.39205999 -1.68602288 -0.88252788 -0.97636265 +O 12.49999991 13.89481010 15.91761999 1.35293001 -0.25775671 0.38160978 +O 18.48268999 15.50340992 17.55105995 1.91548275 1.10823000 0.86526657 +O 16.07930683 13.82710011 17.28985997 -0.36002991 -0.46646701 0.23040032 +O 17.57656715 14.06368996 14.07363991 -0.10802316 0.54234873 -1.14623089 +O 15.26078990 16.07377996 14.68873007 -1.14656661 1.68576300 0.98382482 +O 13.32971988 15.83161994 20.22161009 -2.30163097 -0.79738029 -1.51641191 +O 16.33956302 17.41164004 20.85587003 0.99215819 -0.29140890 -0.08208956 +O 13.11272006 18.49074001 19.66925000 0.18095535 -0.92303507 1.37514918 +O 18.79874013 20.15883982 16.65333996 2.01184216 -1.03902128 -2.45459655 +O 17.64032308 22.36283985 16.40004002 0.78470574 2.18051648 -0.00212031 +O 20.04249003 22.32984010 19.23191984 -0.47389154 0.10288390 0.27586302 +O 21.88279007 22.21144004 17.31936993 -0.80039466 0.28724532 -4.09692392 +O 20.79716002 16.24655000 16.54043997 0.58074646 -4.41749910 -0.05218028 +O 18.48756991 17.69953987 15.22254009 0.69761667 0.47217327 0.85981671 +O 21.44127017 17.56454007 13.21205005 0.22215260 0.01443122 -0.63170453 +O 20.96544009 15.00887016 12.98773990 -1.16252284 -1.51679511 0.02972181 +O 23.47173009 14.57860017 16.32841001 0.93909623 -0.51823137 -2.10525907 +87 +Lattice="36.08549 0.0 0.0 0.0 37.34692 0.0 0.0 0.0 33.447623" Properties=species:S:1:pos:R:3:forces:R:3 energy=-503.0275356 stress="-0.0001639631901936189 -0.0001165783020268623 0.0001897465710417137 -0.0001165783020268623 -1.127983005455175e-05 -0.00011536498386033622 0.0001897465710417137 -0.00011536498386033622 -0.00020401844325801312" free_energy=-503.0275356 dataset=MD22 subset=stachyose index=84 pbc="T T T" +H 15.79243003 14.71356010 13.87321308 -0.32963888 -0.61698292 0.82407828 +H 13.46987984 16.45463990 14.94405311 0.61812956 -0.06921336 0.47566263 +H 14.19194003 13.72696016 16.01599290 -0.16104655 0.29662606 0.64637466 +H 16.87562189 17.72342009 17.44126301 -1.08037099 -0.50610764 -0.00951312 +H 17.20154496 16.62777013 19.34747315 -0.30061174 0.01362354 0.25315908 +H 17.19461799 18.62841999 20.94762316 0.02704504 0.32771404 2.06271474 +H 16.68876293 20.81702009 19.73988301 0.34451178 0.00793009 -0.64984889 +H 14.75332994 20.63402018 18.12384304 -1.07763823 0.65967328 0.08843470 +H 18.76903008 21.26301999 18.33469284 0.01406684 -0.41259272 -0.78988305 +H 18.38474992 23.27222005 19.64013316 -0.46750607 -0.11795554 -0.98709017 +H 19.98268001 24.84692007 18.76372316 0.51130975 0.30635174 0.09967150 +H 19.99586998 24.48662014 16.45457285 -0.17989711 0.15730836 -0.68645098 +H 20.33585015 22.49851997 15.35098291 1.25977962 -0.16847921 -1.21903294 +H 21.99077005 18.56192006 16.53353299 -0.15745995 0.60510326 0.54458338 +H 22.56010995 18.52452011 14.06159310 -0.52530300 0.63786728 0.93493653 +H 21.80191989 16.03093983 13.77232301 0.09415958 0.73573396 -0.88336294 +H 19.56825007 16.45240991 14.58260305 -0.06351629 -0.49271347 0.14451534 +H 19.03428008 16.70313995 16.74490290 1.10011954 -0.32554028 0.49757348 +H 21.61374993 17.31179989 18.00120298 1.28170239 0.51032548 0.28216692 +H 21.25155013 15.57840011 17.87601288 -0.46669937 0.82855706 -0.31142791 +H 22.07399005 21.25541989 17.06519299 -0.27830712 0.11702074 0.31073065 +H 20.39679998 20.65901983 17.70739304 1.14692581 -0.16753481 -0.62572586 +H 17.33373513 19.75262017 16.86646294 1.19019573 0.39677234 0.35878851 +H 16.06839706 20.60331989 16.09100288 -0.07991665 0.39913276 0.09092360 +H 16.73990617 13.66638010 16.68788307 1.01511451 -1.58928046 -1.63806231 +H 17.22007413 14.69161990 18.06911303 -0.18689871 -0.10931897 -0.50794068 +H 15.70598002 12.49999993 18.33181300 0.22792046 0.11468252 -0.22153749 +H 16.68822886 16.39427009 13.09698305 0.24251264 1.12031932 0.31602595 +H 15.05195000 16.49359012 12.49999984 0.62090418 0.59378348 2.02736640 +H 15.99701996 17.92732008 14.87012316 -0.44141834 0.28367403 -0.28451582 +H 12.50000002 14.19889004 14.37299315 -1.16436183 -0.82626694 1.12286397 +H 12.91010007 14.53149013 17.81616304 0.09997238 1.02200472 -1.19555522 +H 14.77411987 16.37281018 19.83448292 0.03558015 0.06541023 -0.07113076 +H 18.96804011 18.30802001 19.30398288 -0.96919761 0.40364170 0.10745960 +H 14.74307986 19.10981992 20.65800286 0.49788993 1.44479050 -0.47061905 +H 17.47077014 24.12082013 17.04966293 0.11846958 0.16102487 0.64812140 +H 20.81327994 23.30602013 20.11218315 0.11827316 -0.06180446 0.50595835 +H 22.30693993 23.82841989 17.73089300 0.71305924 -0.36088846 1.81350699 +H 20.17423009 19.46511984 14.02139307 -2.00813220 3.14304807 1.64071648 +H 23.58548998 16.65456991 14.88149301 -0.97287441 -0.35407163 1.30111879 +H 19.70884996 14.39450984 15.68779312 0.80100079 0.13366625 0.00357521 +H 20.06309003 16.03061006 19.62344313 -0.04209810 0.56196220 -0.41268159 +C 20.81423007 16.61778992 17.87707317 1.31338144 -0.82835086 0.10299103 +C 20.15084994 16.98348013 16.59272291 -5.32128398 -3.40673192 -0.16394288 +C 20.36577007 16.17740997 15.29599301 3.23783965 1.00998960 0.42615654 +C 21.70428013 16.70062987 14.63438298 -3.16417174 0.22489638 0.25208140 +C 21.54418000 18.28442012 14.50590296 0.42547425 -0.52329463 -2.37697623 +C 21.16236989 18.86341988 15.87046296 0.57154862 0.56633251 -0.93088503 +C 21.01533992 21.04521985 16.83568310 -1.70333790 1.88204473 1.13246941 +C 20.20151000 22.34701995 16.39898290 2.05837073 0.30350655 -0.63878027 +C 20.53438999 23.71012016 16.99063289 -0.11649894 -0.48703175 0.89027334 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0.70753880 0.44694619 -0.41576312 +C 15.68053001 16.67898994 13.49844317 -0.56637732 -1.24062989 -2.57289493 +O 20.92843993 20.24732008 15.70274287 0.49172816 -1.75449347 -0.92012071 +O 16.91256694 21.80032005 17.60060314 0.96994791 0.11062251 -0.78193792 +O 15.02752987 18.66071985 17.80297297 -0.34584949 0.11351257 -0.50719042 +O 15.11488995 16.41526018 17.75781299 0.32756266 -0.92686231 -0.92066161 +O 15.61412007 13.46245994 18.41584313 -0.68435963 -0.38753221 0.62972460 +O 15.45688008 17.94001990 14.04346315 0.69935869 0.37952649 0.16703554 +O 16.22263691 15.85191999 15.70220302 -1.45465190 -1.25758206 -0.50907476 +O 13.15677001 14.73862996 13.97517314 1.59763896 0.38637389 -1.50700157 +O 12.98149016 15.11479001 16.99229289 -3.02103290 -0.64857512 3.60196978 +O 15.33297983 16.97724991 20.36435314 1.10884305 0.72626446 -0.62988060 +O 18.26242985 19.02661994 19.26546292 2.37133531 -0.34641142 -0.88396413 +O 15.12332998 20.03012011 20.44196299 -2.92760761 -1.85630523 2.08566759 +O 18.84667018 22.22322014 16.36100313 -3.30618766 -1.54517975 1.80706693 +O 17.74464818 24.42941997 17.94890294 0.01044217 -0.41407673 0.08912258 +O 20.89426986 22.93951987 19.22372297 -0.56125425 0.88386390 -0.66236092 +O 21.89790007 23.92881999 16.89309293 0.67884856 1.01025948 -1.95481361 +O 19.91391009 18.28522009 16.27100293 1.35301094 2.67854968 0.23075017 +O 20.56912011 18.79452004 13.54926315 2.18931133 -3.84145755 -1.53359653 +O 22.78639015 16.48328013 15.47882307 2.32369457 0.12150373 -0.32742259 +O 20.60227004 14.81940986 15.61189310 -1.63532447 -0.95443102 -0.43493718 +O 19.98120015 16.80653004 19.02423298 -0.72223246 -0.56385385 0.77592835 +87 +Lattice="40.39769 0.0 0.0 0.0 36.59211 0.0 0.0 0.0 33.26965" Properties=species:S:1:pos:R:3:forces:R:3 energy=-502.36223547 stress="-0.00041658687396569955 -0.00012654453782927152 7.673810640090948e-05 -0.00012654453782927152 -7.546309091667406e-05 -6.279830119463444e-05 7.673810640090948e-05 -6.279830119463444e-05 8.058539759214043e-05" free_energy=-502.36223547 dataset=MD22 subset=stachyose index=85 pbc="T T T" +H 16.13179019 12.97738010 14.53370986 0.43897466 0.81206725 1.08509116 +H 17.63880016 15.60441989 14.43602984 0.35888225 0.22240305 0.44259162 +H 14.66233997 15.64720997 13.99065003 0.46021945 -0.58010570 0.80012169 +H 17.33677006 15.39037983 17.28257011 0.60831151 0.18684966 0.23491304 +H 17.10005010 15.32914989 19.44353003 0.39537529 0.73662929 -0.32881924 +H 17.49781020 17.39541010 20.76964996 0.78329251 0.27671940 -1.03150379 +H 18.38226793 19.50601008 19.47553011 0.22498578 -0.27854431 -0.32553864 +H 16.65880997 19.16260996 17.17928016 -1.38117494 0.78389445 -0.82417237 +H 20.92842001 20.22831015 17.88683013 0.42680946 0.76039491 -0.68716827 +H 20.37673017 22.24860994 19.05474988 -0.47192902 0.12494325 -0.69064243 +H 21.88885004 24.09210983 17.99061015 -0.39513521 0.86434789 -0.05570447 +H 21.59299998 23.32701016 15.54016003 -3.71793529 2.82182388 -2.12670498 +H 22.16678009 21.39090991 14.48309009 -0.37751996 0.17829617 1.60248750 +H 22.67323987 19.20330990 13.78929013 0.36212071 -1.40139474 0.72589439 +H 22.31642000 16.57907013 13.61051001 -0.83670765 0.99261832 0.88050663 +H 22.40928985 16.47131991 16.61591985 0.37338025 -0.57980962 -0.04217198 +H 24.61469993 15.18974017 16.30970001 -0.97041362 1.34011090 -1.08175518 +H 24.90386983 17.63550996 16.41292009 -0.28216488 -0.13397658 -0.35021956 +H 26.17321009 16.92361010 13.88779990 0.64635950 0.42342674 -0.83059643 +H 26.86677985 16.10502996 15.30189011 -1.37976042 -0.13665509 -0.44977399 +H 24.12265001 20.63430986 15.65371001 -1.18524800 -0.47793504 0.53831694 +H 23.38116010 20.64690998 17.30270990 -0.54566228 -0.85301609 -1.03090386 +H 19.65955604 18.52330993 17.19029009 -0.63042327 0.89686466 -0.18459938 +H 18.71568785 19.23531006 15.83422015 0.11543677 0.03939738 -1.03190423 +H 13.76966009 14.40524009 17.50878011 -0.41424224 1.10093476 -1.18272949 +H 13.07920015 15.89421989 16.54864995 0.53143614 -0.26127263 0.25285156 +H 12.49999988 14.51840998 14.98635011 0.76447058 -0.48301288 0.62290963 +H 18.00558412 12.50000017 16.40584996 0.00898987 0.27026664 -1.27598295 +H 18.28748001 12.78469008 14.52622985 0.44884285 -1.14525393 -0.20793742 +H 19.67787195 13.91355008 16.11261992 -0.17438921 0.45464658 -0.03983521 +H 17.33392000 15.25984992 12.50000004 1.42573154 1.68327529 -1.51771351 +H 16.49592002 17.47750999 15.00398003 1.57970196 0.23434293 1.02309306 +H 14.95641980 16.50881987 19.25776994 -1.94562154 -0.78833634 -1.47846865 +H 19.51325580 17.15000987 18.86337986 1.82729204 -0.21518943 -4.92395458 +H 15.69520993 18.97080985 19.60640992 -3.03764374 -2.26971166 -0.53670347 +H 19.34356692 23.44630995 16.62211001 0.21804834 -0.37923342 1.01552195 +H 22.43508983 21.85820982 19.24833001 0.55827775 0.40077407 -0.33152787 +H 24.10888005 23.03091010 16.37726002 0.62106977 -0.44803086 0.70679070 +H 20.66840997 18.08870983 15.31775009 -0.41939949 0.86748462 0.63338782 +H 21.07365011 15.07833988 15.13178006 -1.10126108 0.16777943 -0.25037608 +H 23.64659999 15.10373993 13.78257998 1.65855055 -0.66526346 0.25524589 +H 27.89769012 18.10161002 15.05880009 0.36713732 -0.00585555 -0.25623705 +C 26.30426989 17.04110993 14.95969014 0.69506000 -4.50638614 -0.67620995 +C 24.93043010 17.11831013 15.42813014 -2.00059778 1.84824896 0.61348024 +C 24.16534996 15.85439999 15.41569993 1.24971233 -2.35836384 3.06141102 +C 22.66361997 16.04435000 15.61906998 -0.46254978 0.64173423 -0.21669683 +C 22.10270006 17.12910992 14.62543995 2.00306910 -2.47816170 -1.82367211 +C 22.98214000 18.36460995 14.52659016 -1.67340328 2.10938606 2.07184783 +C 23.13579988 20.39701002 16.21246014 0.18975637 0.62746472 -0.85176842 +C 22.04534019 21.39111007 15.63823995 0.66409867 0.25841140 -0.05012070 +C 22.15635991 22.84431010 16.19156015 4.07437373 -2.79072032 3.17525501 +C 21.88000982 23.03831012 17.78621007 -0.76936353 -0.93925542 -2.55076632 +C 20.44988998 22.42801008 17.93484988 0.92775038 -0.75746060 2.30814291 +C 20.36946990 21.01810986 17.29119993 -1.24246715 -0.57340392 0.39303723 +C 18.82102927 19.25350988 16.90178001 0.88013999 -0.05063051 0.79964214 +C 17.56444013 18.75630983 17.52001993 0.81810019 -2.62564557 2.44175117 +C 17.58658009 18.82980984 19.13495003 -0.53248339 0.29643484 -0.08404746 +C 17.86121085 17.40891003 19.68491997 -0.51425600 0.43559004 2.15479443 +C 16.86191986 16.38416007 19.08113005 2.59543534 -1.97619533 1.66595810 +C 16.87053992 16.33442004 17.60409999 1.26332672 -1.69277369 -0.79479715 +C 15.17773006 15.26767990 16.19452015 0.51876262 0.12871843 -1.98643685 +C 13.70444004 14.97366998 16.48885009 0.00549322 -0.67276250 1.86375899 +C 15.49479982 15.77319990 14.73999001 0.08339947 0.96915447 -1.65290360 +C 16.76603998 14.98734994 14.25938996 -1.45393161 -0.16219600 0.97723712 +C 16.67848001 13.75787993 15.21607005 -1.03787019 -1.42482341 -3.54544625 +C 18.01168296 13.18476991 15.49206010 -0.08805405 0.10665804 1.04944061 +O 22.66876017 19.04950996 15.99626996 0.64759215 -0.31835510 -0.73654766 +O 19.01917307 20.55800982 17.38697992 0.67000769 1.11372462 0.00132413 +O 17.69494002 17.31540987 17.08508014 0.04377433 1.70136098 -1.00812222 +O 15.60640005 16.24215011 17.09312008 -2.57450086 1.34269937 0.92362159 +O 13.13937008 14.04910995 15.58610009 -0.79324343 0.18181853 -1.11481264 +O 18.85756211 14.30226990 15.73482008 1.72491350 -0.08089061 1.01093986 +O 15.91531997 14.05855986 16.32694001 -0.60858893 0.36318764 1.32881010 +O 16.80107003 14.60452987 12.88030008 -1.56479601 -1.70970286 1.49708506 +O 15.68143997 17.20061018 14.62246996 -1.82590802 -0.65639509 -0.76229077 +O 15.72631009 16.73470992 19.72780987 -1.23163819 1.74254263 2.08479904 +O 19.27664896 17.15460987 19.72675988 -2.14020909 -0.32121041 4.17338972 +O 16.43485002 19.47741005 19.77301002 3.56913019 1.73179054 -0.34413732 +O 20.66576998 21.05711010 15.90302012 0.48094108 -0.79404335 -0.06825241 +O 19.41586909 23.30400983 17.60737006 -0.32624949 0.53276828 -1.16681171 +O 22.90451988 22.49691010 18.65399998 -0.95064203 -0.80300266 -0.21676347 +O 23.39856989 23.38971001 15.85328998 0.95954847 1.13535177 -0.91770718 +O 24.26825015 18.07480995 14.39925989 1.80870213 -0.11767554 0.17985974 +O 20.74937018 17.25110985 14.85924008 -0.70711818 0.05815412 -0.66736213 +O 21.95821005 14.78137991 15.35026984 1.47649473 0.87987409 0.47718067 +O 24.52589005 15.09420000 14.29200985 -2.36906585 -0.10554424 -1.98625733 +O 27.04080017 18.00980993 15.48251005 1.58028942 4.17283088 1.22308525 +87 +Lattice="36.41986 0.0 0.0 0.0 36.29979 0.0 0.0 0.0 32.57201" Properties=species:S:1:pos:R:3:forces:R:3 energy=-502.46606554 stress="4.910592189312766e-05 -0.0001268834330502796 0.00014993916206319918 -0.0001268834330502796 6.574319499644518e-05 -0.00021936811799469743 0.00014993916206319918 -0.00021936811799469743 0.0001504292640842909" free_energy=-502.46606554 dataset=MD22 subset=stachyose index=86 pbc="T T T" +H 14.88797988 14.86421987 13.27662000 0.28119630 0.64694043 0.43428519 +H 14.58529988 17.32839010 15.16643987 0.16608253 -0.68981478 0.15114854 +H 12.93000996 14.70125015 14.85604002 0.01546059 0.94598006 0.62138212 +H 16.13038513 16.30707010 16.37489988 0.30566632 0.51321908 1.32880966 +H 17.58627304 15.56837009 18.17496009 0.17506129 0.01147223 -0.23185554 +H 17.63531712 17.64759012 20.02514993 -0.57713045 -0.81860935 -1.47910696 +H 16.40058990 19.49899013 19.19379009 -0.46581133 -0.78031686 -0.15242121 +H 14.39798999 19.39319003 17.81184016 -0.64707253 -0.90597213 1.05257901 +H 17.91301017 20.21439002 17.55871004 0.13028051 -1.00785673 -0.10842135 +H 17.41874897 21.78238994 18.70135016 0.67308542 0.63684516 0.34580184 +H 19.18329009 23.79978997 17.85932005 -0.97991536 2.20414060 0.27141604 +H 18.71785994 23.37569009 15.48124998 0.27908066 -0.31535291 0.04615789 +H 19.28695012 21.59309016 14.36411993 0.73243237 -0.93103573 -1.09760658 +H 21.84457995 18.17528997 15.93314004 0.27637303 0.30017989 -0.05850960 +H 22.16388998 17.73388997 13.36268013 -1.14307571 -0.65342989 1.13677209 +H 21.81382010 15.27895985 13.51315989 0.53956735 0.23422384 0.88225188 +H 20.10140016 14.88051013 14.79109990 -0.89471479 0.42693978 -0.23941049 +H 19.44916017 15.56294001 16.98260987 -0.39529459 -0.02169381 0.12843781 +H 22.34787000 16.72438990 17.45757004 -0.52536045 0.39101969 -0.07591930 +H 21.59741985 15.55703004 18.44940989 -0.41436746 -0.19965681 0.01481351 +H 21.21089004 20.57259017 16.46966000 -0.12207255 0.09961364 -0.88217982 +H 19.77084004 19.63428997 16.74056010 0.13179751 0.34467966 -0.56211585 +H 16.67726429 18.68319010 16.17382993 -1.00538398 1.31279562 -0.72572733 +H 14.93376001 19.38978983 15.61698015 1.24738737 -0.60729515 0.83071432 +H 13.66833012 12.82053008 15.45164007 0.54120131 -0.18106450 0.58058471 +H 15.09096997 12.50000003 16.51870009 -0.57911851 0.26046785 0.53292005 +H 12.54812989 13.67621995 17.30353993 0.51007122 -0.51363374 0.26009010 +H 17.36193399 15.08647986 13.78126010 -0.47105079 0.67042631 -0.53077341 +H 16.72288963 16.30873008 12.50000002 -0.35029513 -0.47738643 1.56745072 +H 18.05613002 17.15489017 14.35590006 0.69980362 0.16829828 0.14915653 +H 13.11224984 16.71579012 12.84349011 0.27188236 -0.13992643 0.66706899 +H 12.88199001 16.53952996 16.95644999 1.51326336 2.63075412 2.42081911 +H 15.37850003 14.93930998 19.43443992 0.81308600 0.29573662 -0.50246406 +H 18.32322017 17.43159004 17.20824987 -0.40152022 -0.02454384 0.05151012 +H 14.93155005 17.17709003 19.94461987 -0.03363324 1.05458168 0.55683142 +H 16.02375506 22.99839007 16.96694013 -1.60284933 -0.43445069 -1.09780279 +H 19.94295010 21.87329006 19.11135001 -0.58894638 0.29501849 0.02462398 +H 21.31173991 22.63688990 16.11950991 -0.10808161 1.28458389 -0.59716397 +H 19.75713998 17.64318986 12.68586015 1.26599164 -0.79903275 1.25810246 +H 23.91986005 15.54928984 14.34821991 -0.42683977 0.02704790 -0.05937036 +H 22.24377985 14.12516014 16.23971008 0.00522408 -0.58581532 0.11130144 +H 20.09113013 17.76569004 18.26857986 -2.51563426 1.51095051 -0.85384433 +C 21.33863015 16.45172984 17.85833996 0.43576529 -1.23596873 -0.94547153 +C 20.36546017 15.99602010 16.59679995 0.93084572 3.77484201 0.70110717 +C 20.90202996 15.15726989 15.46186996 0.38796003 0.88195745 -0.96299990 +C 21.91254013 15.86810000 14.47730995 -0.17619065 -1.10110775 -0.67783091 +C 21.38556989 17.22729010 14.07910996 -0.08597044 0.70114980 -3.92752203 +C 21.03724999 18.09488993 15.19474006 -2.39388359 0.71939521 1.63102180 +C 20.28820018 20.22199010 15.93940005 -1.22349474 0.20896024 -0.31119032 +C 19.25961993 21.29129008 15.39534000 2.53548560 2.09999315 2.24914150 +C 19.50020005 22.75259003 15.99339011 -4.60557797 -0.52987799 0.32925105 +C 19.04650984 22.84079018 17.46925004 0.71257410 -2.98263190 0.50608086 +C 17.61538416 22.18738996 17.68352989 0.15827556 2.05204753 1.20920986 +C 17.39597199 20.92059009 16.91533011 0.64381276 0.87768517 -0.59576495 +C 15.74961003 19.29889007 16.42175993 0.57159471 -1.30480829 -0.02863591 +C 15.16368004 18.59918984 17.69340996 -1.15253557 1.28203316 -1.03071234 +C 15.96043586 18.48019006 18.95637010 1.17005501 1.64974938 1.25006848 +C 17.17711485 17.49818999 18.96728010 1.16717238 2.67885378 0.97735771 +C 16.75349907 16.15956009 18.58719015 -1.82224757 -1.58461037 -1.40776954 +C 15.68537997 16.25158986 17.41889013 -0.40160579 -0.01815399 -2.04755994 +C 14.54241004 14.56778018 16.15755011 1.19393638 0.21662049 0.14809052 +C 14.16887994 13.12343985 16.43260999 -0.03173372 -0.01235822 -2.73709210 +C 13.40274994 15.45737006 15.58866009 2.75556466 -2.22172155 -4.92732745 +C 14.19888007 16.45453001 14.61311992 0.01289123 0.74550353 -0.34591123 +C 15.34733010 15.51383982 14.09891016 -2.16007618 -1.35538347 -0.88763229 +C 16.66597450 15.96465998 13.60860011 1.74797602 1.35112452 0.09289218 +O 20.50641996 19.36839002 14.78494998 1.30181398 -1.53890533 0.81619381 +O 16.02680486 20.66718997 16.79375997 0.68227230 -0.25435373 -0.16492261 +O 14.57298997 17.31659012 17.41732015 1.57398745 -0.43005734 0.87770795 +O 15.00212008 15.05649006 17.44393996 -0.03045239 -0.46040524 0.08892552 +O 13.27248994 13.01877013 17.46748984 -1.19492034 -0.08224340 1.26793003 +O 17.10874494 17.05908994 14.52643994 -0.56562320 -0.99311449 -1.16672520 +O 15.62297017 14.57039993 15.18718010 -0.98461553 0.35945979 0.72506265 +O 13.43686006 17.23099014 13.62021985 0.26465210 -1.09544784 0.08196007 +O 12.49999995 15.91511985 16.40551985 -4.14923505 -1.12887841 0.21095634 +O 16.20904693 15.43647989 19.64973992 -0.83666669 -0.28103160 1.64804961 +O 18.20367015 17.95518982 18.02610014 -0.30510652 0.43747227 0.53311446 +O 15.08851018 18.16039000 20.07200998 0.29522565 -1.07690397 -0.79535315 +O 17.97904011 20.94189008 15.61685996 -3.25082932 -1.32649445 -0.60256236 +O 16.70247740 23.30508990 17.54081986 1.32026384 -0.12733473 0.34900428 +O 20.10838986 22.15859007 18.20024998 0.84163258 -1.05136064 -0.44010243 +O 20.68058010 23.29069014 15.68305996 3.60385636 -0.50235699 0.53200243 +O 19.88923008 17.40398985 15.92605009 1.21922606 -1.67596500 0.60944523 +O 20.13745000 16.89029011 13.24942986 0.41995467 0.91722390 -0.16772044 +O 23.27922998 15.94071011 14.97032999 -0.72482097 -0.05187731 0.28901694 +O 21.34908994 13.92437983 15.89104006 1.52546767 -0.91687708 0.86628247 +O 20.80986004 17.43888992 18.75951986 2.29749767 -1.79286903 0.01059712 +87 +Lattice="38.74755 0.0 0.0 0.0 35.76332 0.0 0.0 0.0 32.83288" Properties=species:S:1:pos:R:3:forces:R:3 energy=-502.77068871 stress="2.953482118367958e-07 0.00017308888196204542 -6.468702554669059e-05 0.00017308888196204542 -9.59447341849516e-05 0.00011663216000910954 -6.468702554669059e-05 0.00011663216000910954 -1.8151238522928272e-05" free_energy=-502.77068871 dataset=MD22 subset=stachyose index=87 pbc="T T T" +H 14.76508987 15.81492992 12.50000012 -0.44322299 -0.22504939 1.13146835 +H 13.70514018 13.91760998 14.61191011 -1.06581319 -0.07280926 1.73071889 +H 16.18616014 13.44006988 13.19534995 0.49314574 0.20686262 -0.48341692 +H 18.11142593 15.76352015 16.68078999 -1.21367645 -0.31958927 1.06118026 +H 17.24945995 14.38707007 18.60615998 0.16818004 -0.46863878 0.63586532 +H 17.66708491 16.22021989 20.33287988 -0.53624708 -0.61548352 3.39248197 +H 18.20664300 18.45461986 19.26747000 0.37211213 0.44414884 0.40277117 +H 16.22717016 18.86881990 17.62998002 0.77376219 -0.44935190 -0.54556569 +H 20.48288991 19.56342011 17.79520984 0.05414909 -0.10171142 0.16243431 +H 19.63517992 21.92371983 18.59887995 0.05131049 -0.63761524 -0.71228129 +H 21.62083997 23.26332010 17.51311007 -0.39925883 -0.99330667 0.33252361 +H 21.68569988 22.27212002 15.51146011 -1.00403643 1.06424642 -1.60147277 +H 22.27033996 20.15091990 14.72353993 -0.89651159 -0.12618029 1.51052023 +H 23.82443019 16.88961984 15.52631009 1.58460081 0.46912732 -1.60585157 +H 21.84829002 15.63241003 14.69062990 0.62553624 0.09435388 0.94403978 +H 22.45915019 13.42617011 15.77220012 -0.23641299 0.39842113 0.88997174 +H 22.52136015 14.34625984 18.03319996 1.36386997 -0.47738405 0.20580345 +H 24.32522018 15.68590016 18.94575998 0.11596793 0.53130869 -1.07336992 +H 25.65667008 15.71954987 16.09789014 -0.41460170 0.03255504 -0.77774376 +H 26.01223000 14.99439991 17.60052006 1.44057999 -0.34851984 0.14644176 +H 23.68665010 19.16831982 16.40578015 -0.53558672 0.14371876 -0.15728970 +H 22.54495005 19.21371993 17.62390002 -0.64530178 0.17684636 3.53798898 +H 19.06480591 18.00691996 16.81224989 1.11054395 -1.22480553 0.02039682 +H 17.97716218 18.55972003 15.48025015 0.05185830 0.40203088 2.05045391 +H 18.25775218 14.96602995 13.35509012 -0.02545925 -0.29819831 -2.66220126 +H 18.66563989 15.85225002 14.77040001 -0.27981354 0.29624796 0.07910755 +H 18.64063338 12.98575984 14.65195014 -0.38231469 0.05015042 -0.39037533 +H 13.62042990 17.60122014 13.85311008 0.25153121 -0.01685397 -0.07088679 +H 12.49999993 16.26551986 13.54903985 1.09079507 -0.04542585 0.68801223 +H 13.96170010 16.76171983 15.96515009 1.27863708 0.45836689 0.83382964 +H 13.01678995 13.40990996 13.03478994 -0.32992554 -0.57223898 -1.43221484 +H 16.03512994 12.68197011 15.90265008 -0.40798039 0.04034873 -2.34220933 +H 14.90457989 14.86093013 18.51783001 0.08036287 -0.06606284 -0.29200202 +H 19.43970202 15.38286002 19.08370995 0.03467078 0.45255096 -0.17470778 +H 15.53055004 17.55551998 19.62515993 0.72823587 0.25006559 0.16106727 +H 18.55809839 22.26382007 16.33769986 -0.52997544 -0.37909963 -0.08972503 +H 23.04116009 22.09851986 18.92183992 -0.28488491 0.42925824 -0.37849162 +H 24.08985013 21.64002015 16.88045987 -1.85639345 1.28353366 -1.75526217 +H 20.43682992 16.16092002 16.18620994 -1.88865988 2.21666488 -0.70392738 +H 24.42222003 13.24726016 15.19653008 0.14128460 0.15026406 0.01882747 +H 24.87479993 13.30026999 18.44380008 -0.70237627 -0.22900623 -1.32297105 +H 25.60746999 17.80011999 17.25373984 1.65319937 -1.60750996 0.98099617 +C 25.57311990 15.87229000 17.15921989 0.13199321 -0.88601273 1.20109889 +C 24.19572006 15.71383989 17.80528987 1.21135659 -0.26278665 1.30156557 +C 23.54488017 14.36995983 17.50029014 -2.99746314 1.07215694 -1.68583421 +C 23.07687990 14.32205987 16.02689003 -1.89737855 -0.15077564 0.12685425 +C 22.15916007 15.59938010 15.78981004 0.22603745 -2.01936705 -1.27157383 +C 22.98938019 16.80531997 16.15071989 -2.30434333 0.18137063 1.82914103 +C 22.57866003 19.11882017 16.61885011 1.46621366 -0.45138486 -3.69309580 +C 21.89733009 20.22391999 15.82545998 -0.13706364 0.01792732 -1.87976078 +C 22.19495002 21.72131983 16.23650991 -1.92870029 -2.23105408 1.08539636 +C 21.53136994 22.12151996 17.53891015 -0.09390013 1.77519989 -0.18835937 +C 19.99760009 21.73372004 17.54230014 1.64709468 -0.83371122 1.08567312 +C 19.91169987 20.18782014 17.09371993 -1.13113165 1.77977444 0.97452249 +C 18.19362111 18.58262000 16.64179011 -1.02861444 0.62557033 -0.50165159 +C 17.04205012 18.08752011 17.52417015 -1.46271339 -0.33893601 -0.06429332 +C 17.37104007 17.81021991 19.03345989 0.54526776 -0.70152386 -1.28822411 +C 17.77880417 16.37482008 19.33736989 -0.95803839 0.59207865 -3.62612124 +C 16.84400984 15.40408984 18.52778987 0.89909538 -1.76406092 0.60127276 +C 17.02571997 15.68403009 17.06200009 -0.18044111 1.99591113 -0.98547520 +C 16.50733006 14.90337010 14.82415991 2.20213462 0.77752065 -1.90090022 +C 18.13459813 14.98521017 14.37544016 -1.66875100 -2.42062329 4.66956793 +C 15.74965000 13.66638982 14.16647004 2.39688959 0.50893846 1.05751116 +C 14.40961016 14.13662992 13.87179987 0.49695729 2.18671255 -2.25427443 +C 14.64403012 15.66238005 13.62981990 -0.56322623 0.87737205 -1.18556996 +C 13.45810982 16.54132015 14.11348007 -0.51116206 0.07096592 -0.11660326 +O 22.09462990 17.83001991 16.17223987 -1.19718992 2.37235368 -1.28431313 +O 18.51579691 19.87251998 17.22460985 0.63285156 0.22968830 -1.49663212 +O 16.35478018 16.94762007 16.88618001 0.29968663 1.18551134 -0.23608146 +O 16.31674016 14.78799012 16.24820990 -0.22616928 -0.31512284 -0.69314088 +O 18.78434804 13.83751016 15.09010000 0.11451266 1.37346499 -0.60554194 +O 13.17317003 16.45632003 15.53641014 -0.92415179 -0.70492569 -1.46981534 +O 15.96841015 16.07511988 14.15932002 -1.20372465 -1.52790725 1.02673439 +O 13.88580993 13.58381017 12.62013989 -0.72080930 -0.10539938 1.42302907 +O 15.88930005 12.49999990 14.89496007 0.31438066 -1.29249642 2.81560440 +O 15.49017006 15.40503006 19.06776007 0.96999467 0.65156391 -0.22542065 +O 19.10448301 16.29792000 18.94604990 1.62040019 -1.23016901 -0.40178527 +O 16.32765999 18.09441992 19.87340015 -2.41244802 0.84942532 0.88027670 +O 20.39242019 20.00862016 15.77098005 1.45434637 0.53246062 0.39786967 +O 19.39517488 22.62252009 16.64619990 0.25013704 0.46639414 -0.31673021 +O 22.25537992 21.60081997 18.64648992 -0.49077119 -1.02191102 0.70104018 +O 23.47634002 22.14881989 16.19165987 4.42927264 -0.93906639 1.33411105 +O 23.41621002 16.82472014 17.49389988 -0.18324416 -0.59298549 1.09763991 +O 20.92652998 15.47805018 16.56855999 2.97953274 -2.03493643 0.51286325 +O 24.18851999 14.19003993 15.17971012 0.48866948 0.74491425 -1.24694085 +O 24.40407997 13.30356987 17.54795002 1.60291511 -1.49085372 2.84612218 +O 26.24755007 17.04251983 17.57546989 -1.54418497 2.13250407 -0.69468988 +87 +Lattice="38.08779 0.0 0.0 0.0 37.02633 0.0 0.0 0.0 32.9905" Properties=species:S:1:pos:R:3:forces:R:3 energy=-503.93116608 stress="0.0002623171344181432 1.8329520989600003e-05 -0.00015130022299224402 1.8329520989600003e-05 0.00018541643670450444 -2.3072000627210752e-05 -0.00015130022299224402 -2.3072000627210752e-05 0.0001295545430542835" free_energy=-503.93116608 dataset=MD22 subset=stachyose index=88 pbc="T T T" +H 16.35340018 13.83187982 14.10635016 0.53882159 -0.02042950 0.51276299 +H 17.89671514 16.21768990 15.01485014 1.82809795 1.34290179 1.54212334 +H 15.21961008 16.28398999 13.57569995 0.66481841 -0.12467185 0.30086874 +H 16.88164012 15.79233994 17.38738009 -0.16567645 0.21133551 0.04435403 +H 15.78967003 16.28570986 19.59741006 0.91495322 0.58619223 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1.67182181 +O 25.45795006 18.14782990 16.09888993 -0.24777416 -0.20618623 -0.16427564 +87 +Lattice="40.15359 0.0 0.0 0.0 35.72311 0.0 0.0 0.0 32.37222" Properties=species:S:1:pos:R:3:forces:R:3 energy=-503.05702948 stress="0.0004314826724002588 -8.308572742344188e-05 8.402873831274421e-05 -8.308572742344188e-05 -0.00013291774279771093 0.00011078310449404356 8.402873831274421e-05 0.00011078310449404356 0.00024914070946852756" free_energy=-503.05702948 dataset=MD22 subset=stachyose index=89 pbc="T T T" +H 14.35754009 14.47138006 12.49999991 -0.11268627 0.58029376 0.83261943 +H 14.17235013 14.12779983 15.48280992 -1.10961706 -0.04354300 0.68107648 +H 16.03158020 12.90300014 13.75871987 1.48656359 -2.17445925 -2.45517536 +H 18.14080010 15.99751991 16.85954994 -1.20189950 0.06533435 -0.84407353 +H 16.54399020 15.46863998 18.66803987 0.00812779 -0.52656044 -0.01114954 +H 17.03902012 17.66340998 19.87222009 -0.82680438 -0.52198064 0.69572768 +H 17.93279005 19.54791013 18.71883998 -0.87492555 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Properties=species:S:1:pos:R:3:forces:R:3 energy=-502.50726051 stress="-9.149741551390388e-05 0.00023287257793944214 7.279110710139256e-05 0.00023287257793944214 2.3938478131611496e-05 3.3829915688656147e-06 7.279110710139256e-05 3.3829915688656147e-06 7.5041445767675e-05" free_energy=-502.50726051 dataset=MD22 subset=stachyose index=90 pbc="T T T" +H 16.60953995 13.78367008 13.42402016 1.24687991 0.22688160 1.15846055 +H 17.29933995 16.23283013 14.89093985 -0.64210253 0.49699144 0.52053573 +H 14.40908999 15.09284006 14.23363996 1.21656683 1.74332230 0.69886057 +H 17.82052915 15.57803988 16.73803015 -1.07742329 -1.26665301 -0.01267120 +H 17.79607407 13.85692995 18.73482987 -0.43252099 1.33830344 0.22946555 +H 18.92856306 15.42274007 20.41759016 0.38494722 -0.01604798 -1.33478248 +H 19.76255086 17.73383009 19.17392011 -1.46653632 -0.68643976 0.66863722 +H 17.82462691 18.77613003 18.02462993 -1.10667817 0.79668389 0.26083442 +H 21.62432998 18.97493008 16.69345004 0.71232559 -0.79774370 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0.38013101 1.21801816 -3.69797436 +C 21.59641018 21.85813016 14.91382985 1.94825279 -0.82438285 -1.26959868 +C 22.03507016 21.77043013 16.37289991 -0.14496605 2.83093189 -0.22357345 +C 20.97594984 20.92763014 17.07487008 -0.18918100 1.36167841 2.25255490 +C 20.78091988 19.58782987 16.43447991 -2.15011460 -0.32496137 0.10729300 +C 19.05733810 17.73543016 16.84134989 0.65195228 0.05680606 -0.47008999 +C 17.98618702 17.71733007 17.97852990 1.61422774 -1.35846351 0.40363910 +C 18.69568449 17.27683009 19.30633009 1.37791394 -0.69466256 -1.34287444 +C 18.80980332 15.67996008 19.30852014 1.38376840 0.55110265 0.81953288 +C 17.56536014 14.99140984 18.85948005 -1.06319662 -1.03369661 -0.38370428 +C 17.01627983 15.52349014 17.51248002 0.32035082 1.36907611 0.97139731 +C 15.37474003 14.39822998 16.01130989 0.50837422 1.28338149 0.12541006 +C 14.23608986 13.40385985 16.41938009 -0.31486460 -0.88744360 -1.24234462 +C 15.21698004 15.63257991 14.91784995 -2.76119493 -2.55386585 1.49628070 +C 16.53981013 15.67406991 14.31151008 2.33533650 0.83811270 -0.15450719 +C 17.08588010 14.27011014 14.38886001 -1.97202904 -0.83071252 -2.54829458 +C 18.55107101 14.08730000 14.45508994 0.24051962 -2.93661963 3.12711598 +O 22.39070991 18.32572982 13.77915993 -0.03944301 2.00507374 -0.91638788 +O 19.59409418 19.06112998 17.06591006 0.50517564 0.46912418 -0.60426336 +O 16.80961004 17.01293013 17.68379005 -1.44392190 -0.77088582 -0.28674090 +O 15.73387018 14.87250001 17.31319014 1.83728822 1.66591510 0.52105523 +O 12.85093983 13.66529014 16.10192001 0.46029348 0.90847923 0.56924916 +O 19.21079486 14.83860989 15.55410013 -3.16482131 -0.81869368 0.70624011 +O 16.49945013 13.68092991 15.52385988 -0.51828331 -0.82012583 0.66692654 +O 16.61643010 16.19253003 13.00853992 1.18961638 -2.06667871 -0.98893394 +O 14.77253017 16.85113011 15.46043002 -1.30844737 -0.46573789 -1.35177830 +O 16.61311005 15.28941992 19.88725997 0.13547556 -0.68168597 0.00619109 +O 19.96862991 15.12721009 18.50458997 -1.21531775 0.56139756 0.42200253 +O 18.06205498 17.66172992 20.52744009 1.11977249 -3.65542673 -0.26737717 +O 20.50461016 19.70603007 15.02186987 -0.84551915 -1.00604120 1.83817659 +O 19.78811716 21.78672991 17.13365000 -1.00006215 -1.70846327 -0.27422875 +O 23.41798983 21.36773002 16.43966984 -0.81294515 -0.02943566 0.60746264 +O 22.59046991 22.64633008 14.14949992 0.06364651 -2.65703520 1.08749042 +O 23.16042992 17.24883014 15.67924011 -1.01242190 0.38392576 1.16438081 +O 21.33774018 16.00033014 13.53139997 -0.68747054 0.06774292 -0.23573163 +O 24.38495996 14.26783999 13.65613007 -0.25782120 -1.42745755 -1.96557395 +O 24.86692003 15.10900000 15.96386993 0.35900828 1.33828010 -0.97573071 +O 21.77529991 17.11203016 18.43796009 0.08003463 -0.22115023 -0.05471582 +87 +Lattice="36.59338 0.0 0.0 0.0 34.68755 0.0 0.0 0.0 33.98331" Properties=species:S:1:pos:R:3:forces:R:3 energy=-503.25548402 stress="0.00018999215570128983 -0.0001161384628787613 -2.1473943355146978e-05 -0.0001161384628787613 -0.000186520004174561 5.2346151423756946e-05 -2.1473943355146978e-05 5.2346151423756946e-05 0.0001579179390806899" free_energy=-503.25548402 dataset=MD22 subset=stachyose index=91 pbc="T T T" +H 15.63798993 14.44106011 13.19315013 -0.95380298 0.44590993 0.86887914 +H 17.54495110 16.08035002 14.75274006 1.04164319 0.30386388 0.31538664 +H 14.74898999 17.04164991 14.64183009 0.55662384 -0.16217992 -0.14900500 +H 17.65870198 14.74301003 16.74524984 -0.08041927 -0.23764635 0.69672017 +H 16.77890016 13.30346006 18.40817010 0.64830724 0.34774506 0.11735881 +H 18.33899524 13.50611999 20.38657985 -0.01403026 -0.42584882 0.56945590 +H 20.04764993 15.48695010 19.98674990 -1.51454324 0.41852289 0.46657665 +H 17.32637994 16.94854991 19.60308003 0.28138539 0.41594956 -0.07407427 +H 20.82668018 19.18804994 17.26238984 0.76133090 -0.17798639 0.91304365 +H 19.86343008 21.21184995 17.78993009 -0.33589799 -0.24593725 -1.45538175 +H 20.03827983 22.18755003 15.24602004 -0.02479743 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15.15098002 17.11067984 -0.45186441 -0.27205720 -0.65049188 +H 13.37455983 16.78804992 16.50918001 0.44216477 0.85083003 0.09591096 +H 12.50000001 16.00975010 14.76982008 -0.75018904 0.40300477 -0.30029960 +H 17.13589017 12.72889999 13.97216008 0.03458873 -0.14569460 -0.02584775 +H 17.55089313 14.01532004 12.76170993 0.76579327 -0.40757038 -0.31056341 +H 19.24908907 13.48066002 14.47098988 0.01031443 0.10557033 0.15588209 +H 17.79605999 17.05584995 12.87723007 0.83794620 0.28523338 0.24109948 +H 16.61517003 17.76675013 16.56776996 -0.29732963 0.05938258 -1.15804309 +H 15.50513986 15.06369990 19.11852017 -0.79638075 0.48218559 -0.08721068 +H 19.88704012 12.95934985 19.18619011 0.73215630 -1.17817786 0.45817221 +H 17.53085899 15.72465001 21.40400991 1.74659984 0.39475693 0.69576462 +H 17.75766512 20.66075012 17.44723016 -0.68164303 0.76500154 -1.14841628 +H 21.98864002 21.28824998 16.31730991 0.01862014 -0.15327143 -0.34653858 +H 21.09613004 20.83224987 13.27840984 -1.71439983 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21.10155014 15.52426995 -0.55870499 -1.63056522 -0.06767281 +C 19.42105014 20.69755014 16.80976987 3.77712208 1.36377865 0.92432221 +C 19.75646982 19.24264988 17.16793017 -1.19846175 -0.40555928 -1.96088209 +C 19.33555996 17.90845016 19.11893001 1.27546344 -2.18058562 2.22220560 +C 18.32700579 16.70324996 19.18908005 1.42310390 0.57152600 0.56975989 +C 18.89797193 15.54505001 20.07780988 1.28664591 1.16947722 0.56220933 +C 18.43902215 14.17512003 19.54454004 1.96753117 -0.05330395 0.72337876 +C 17.15793000 14.26951006 18.83477992 -1.56889766 -1.36825181 -0.09669074 +C 17.35047704 15.21263992 17.70744988 -1.53262858 0.47941646 -3.44601485 +C 15.28706014 15.64925003 16.10674014 1.14644622 0.02246413 -0.06874799 +C 13.76548984 15.81355003 16.26669007 -0.12808626 -2.38528542 -0.68268179 +C 15.70151018 16.74154988 15.14677009 -1.54265514 2.06854225 -0.94979422 +C 16.63191992 16.15015004 14.18590015 1.60280428 -1.05547651 -0.27843681 +C 16.22443982 14.71226993 14.10592995 0.86097248 -1.88087576 -0.20621685 +C 17.44036612 13.77203995 13.82765999 -1.19456065 1.20791441 0.27860595 +O 21.76102993 16.87585001 14.54017004 -0.04973781 -0.24826427 -1.34977637 +O 18.96441782 18.93265002 18.25372003 -0.21624616 0.39409003 -0.31957951 +O 18.21220211 16.26394983 17.87233010 -0.30732326 -0.40409511 -0.86604926 +O 15.92346001 15.71364989 17.41716002 -0.45982454 0.12191372 -0.05915706 +O 13.24633004 15.42434983 14.89244001 0.62889888 -0.18917864 2.22193850 +O 18.55274705 14.14375000 14.63728007 0.25275114 -0.52638013 -0.23892427 +O 15.67460014 14.41959997 15.42992990 -0.77616055 0.33528918 -0.06578629 +O 16.89483018 16.75574992 12.93882006 -1.60054962 -0.05691166 -0.46251042 +O 16.19839010 17.93504996 15.66919993 0.62422216 0.77694246 2.03298441 +O 16.10678003 14.68240013 19.77984999 1.32618344 -0.07761311 -0.18198637 +O 19.55195015 13.67863990 18.67065990 -1.76735232 0.96762894 -0.07000861 +O 18.54689394 15.86875007 21.48330996 -1.87642980 -1.18410666 -1.68374845 +O 19.45851005 18.29294986 16.05041009 0.18822925 0.29842981 0.64882460 +O 18.13582111 21.08994992 16.61769008 -2.17603999 -1.03337843 1.79389999 +O 21.58994014 20.73744984 15.60769014 0.21761367 1.57299133 0.66803622 +O 20.12358010 20.54515004 13.17504009 1.67299128 -0.16279712 -0.40939403 +O 23.18647016 16.24535002 16.13987013 0.90762094 -0.04312328 0.44146739 +O 22.75431990 15.20776007 12.61375985 1.24732753 -0.87974055 -0.22419474 +O 22.10855982 12.79705998 14.14700014 0.93525132 -1.92370426 -1.41315842 +O 23.65766006 13.46174004 16.65108004 -0.99561377 0.62873791 -0.46178869 +O 22.53227018 16.91444997 18.70661017 -0.22116459 -0.67557674 0.43052360 +87 +Lattice="35.89522 0.0 0.0 0.0 36.53027 0.0 0.0 0.0 32.80628" Properties=species:S:1:pos:R:3:forces:R:3 energy=-502.93448311 stress="-0.00026245868560360907 0.00023055240302755016 0.00014703316534626093 0.00023055240302755016 -0.00019699653952159332 -1.3591067125375446e-05 0.00014703316534626093 -1.3591067125375446e-05 -1.8233114639641607e-05" free_energy=-502.93448311 dataset=MD22 subset=stachyose index=92 pbc="T T T" +H 15.62790007 14.70388007 13.03644013 -0.27523067 0.31118942 0.09722015 +H 13.74910011 15.73155986 15.03134015 -1.54607893 1.14385437 0.89219637 +H 14.48267995 12.76786015 15.15944999 0.76850896 -0.00314039 -0.96604082 +H 16.93108788 16.80246993 16.50098014 0.61640932 -0.08823582 -0.16847270 +H 17.35090689 15.68122991 18.57072998 0.30021220 0.17413052 0.28517459 +H 17.24507629 17.69076993 20.30627996 -0.68617210 0.44901468 -0.68445029 +H 16.83597883 19.82346992 19.02739996 0.30599706 1.32137527 0.08651057 +H 15.06161995 19.69216991 17.34780011 -1.82445874 1.46186619 -0.39366729 +H 18.95050988 20.39947009 17.40090003 -0.61573861 1.12809586 -0.52860534 +H 18.13710912 22.22546997 18.50827011 0.07969784 0.45085265 0.97310237 +H 20.12025003 24.03026988 18.01614999 -0.19176470 -0.96197011 -0.28035358 +H 20.06161016 23.52566996 15.71975993 0.28067099 1.22194906 -0.60497962 +H 20.73781006 21.65207003 14.58223005 0.68581900 0.16845202 -1.68309019 +H 22.13916986 17.96156992 16.24844986 1.41047023 0.16183285 1.76529695 +H 23.30606998 17.59777007 14.41759010 -0.57783258 0.02800863 -0.99670454 +H 22.11488997 15.60345003 12.99760012 1.24299618 -0.15086961 0.57838689 +H 20.00878999 15.81185010 13.57886015 0.73525939 -0.18088387 1.35544190 +H 19.12897015 15.82315988 15.88304006 -1.22652367 0.05815753 0.32168196 +H 21.51119017 16.42364007 17.39554014 0.87218928 1.55070871 0.37835574 +H 21.71997005 14.87702004 16.90748013 0.34591128 -1.46606343 -0.51578849 +H 22.09480014 20.63217010 16.63967000 -0.01856903 0.31710283 -0.10093231 +H 20.58316986 19.81636990 16.87383007 -0.46970600 -0.45701429 0.47638794 +H 17.90335299 19.05907001 16.66676995 -0.24078135 -0.73821700 -0.74707890 +H 16.59441800 19.27217007 15.33213995 0.11270244 -0.27025954 0.11454455 +H 16.61177585 12.50000012 16.51760997 0.25858789 0.78435219 0.74268697 +H 17.72317585 13.84041993 16.84229995 -1.08495161 0.05357242 0.81154772 +H 15.70867006 12.62653988 18.48898001 0.43261184 0.57463115 -0.17597755 +H 16.57195908 17.02446986 14.08836005 1.45289608 -0.11658082 -0.46853744 +H 15.71321009 16.90936992 12.50000004 -0.34664660 0.18615565 0.67670879 +H 14.89381016 17.75297002 15.18210994 0.25874835 -0.30336255 0.30394174 +H 12.49999993 15.08390995 13.45429011 -1.41902349 0.95941536 -0.29163961 +H 13.58181008 13.78587987 17.42227988 0.40793741 0.59529023 -0.00584838 +H 15.07009015 15.38348009 19.27266988 1.09829904 1.42758403 0.34554049 +H 18.83007998 17.30906989 18.61998992 1.07132770 -0.57802047 -0.28955397 +H 14.88831999 18.45117015 20.21456016 -0.10793914 -1.83236753 1.30261255 +H 16.84459296 23.34096999 16.91466995 -1.57983580 -0.82912337 -0.31941024 +H 20.63332985 22.69127000 19.44215008 0.21541321 0.12249754 1.32013254 +H 22.51155010 22.61886993 17.02123000 -0.36527037 0.80262568 -0.59552434 +H 21.57881999 18.84516993 13.26341005 -0.38542002 2.44174633 0.06167085 +H 23.39522007 14.48576989 14.59731996 0.42432603 0.15854670 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16.81356001 0.76872144 0.18016028 -1.46590917 +C 16.92391709 19.45617011 16.36388007 -0.02147439 0.36762459 1.59821445 +C 15.82536004 18.99446988 17.42171988 1.23885394 -0.18623298 -2.58095508 +C 16.18917999 18.98776986 18.84526015 1.03693280 -0.39849232 0.62701415 +C 17.16021963 17.86406990 19.17825997 -0.92710308 -1.91513436 2.80556162 +C 16.63603492 16.51094997 18.66550011 -2.07439429 0.62665140 -1.06832012 +C 16.06359015 16.73946983 17.16758013 1.98632560 -4.64952170 0.54569594 +C 15.76612000 14.31200014 16.05174012 -0.87792320 3.30208609 0.33002901 +C 16.63567489 13.53730015 17.02116012 1.55708276 -2.38713572 -3.05730074 +C 14.40729999 13.77700009 15.56924996 0.14641935 -0.20954684 -0.05124004 +C 14.04245989 14.85123990 14.54743998 1.46294500 -0.88227558 -2.62027959 +C 15.43635995 15.32251983 13.94225991 -0.78126439 -3.45928344 -0.62305873 +C 15.64586994 16.75867014 13.60436998 0.41048759 0.72969832 0.95729991 +O 21.48144990 19.49317016 15.04222003 -0.26572082 -1.45163775 0.15171726 +O 17.10562695 20.88127001 16.52696009 -0.56532952 0.29197142 0.63003173 +O 15.24020011 17.75157018 16.95821012 -1.80657679 2.41343692 0.42627078 +O 15.26869015 15.58305993 16.73436992 -0.11937681 -0.00581524 0.93654876 +O 16.24539585 13.44343014 18.35868003 -0.60131381 -0.11958821 0.63336547 +O 14.74723993 17.64946990 14.22528985 -1.60771963 0.78489835 -1.15461965 +O 16.41495015 14.73987993 14.86957009 0.99104560 -0.37565829 1.12815929 +O 13.16160986 14.41300013 13.44350013 1.67901429 -0.44379529 1.47859790 +O 13.40150982 13.53316017 16.50858988 -1.35247946 -0.28566045 0.85341893 +O 15.57317996 16.20269988 19.61216009 -0.33792607 -1.30826377 -0.93791860 +O 18.45339016 18.17797012 18.77758998 0.60607008 0.69374310 -0.95440680 +O 15.00217998 19.13297001 19.58753996 -0.04642128 1.56608131 -0.80092201 +O 19.03587984 21.39766995 15.47633995 -2.00169617 -1.16909424 0.58595234 +O 17.72667887 23.62167004 17.07642000 2.00221569 1.47649645 -0.29205331 +O 20.75200985 22.13726983 18.67801997 -0.52896020 -0.17084808 -1.25647619 +O 22.13245997 23.27256998 16.36716988 -1.61804011 -1.14260450 0.13089634 +O 20.25963009 17.57177002 15.72336009 -1.21597571 -0.47395200 -0.19211364 +O 21.60091996 17.93126989 13.06794991 0.73313585 -2.20891913 -1.17657926 +O 23.17679011 15.34725009 15.01234007 -1.19894706 -0.78435106 -1.90478375 +O 20.43522018 14.03218010 14.55690000 -0.93515484 0.48962280 -0.28529243 +O 20.06525999 15.26809010 18.15121016 -2.38811169 0.97135327 -2.73560165 +87 +Lattice="36.49487 0.0 0.0 0.0 36.3046 0.0 0.0 0.0 33.59854" Properties=species:S:1:pos:R:3:forces:R:3 energy=-503.36905716 stress="-6.0983894491740174e-05 -0.00012117448693207146 -7.095106652051829e-05 -0.00012117448693207146 1.3482471108094204e-05 -7.036702978708202e-05 -7.095106652051829e-05 -7.036702978708202e-05 -0.0001505759769978039" free_energy=-503.36905716 dataset=MD22 subset=stachyose index=93 pbc="T T T" +H 15.53301992 13.82764994 13.52782989 -0.24661718 0.23512592 -0.15429269 +H 17.62400700 15.55024004 14.79938007 0.72280930 0.39274190 0.77604115 +H 15.54732993 16.45878988 12.72149012 -0.23638796 -0.29451421 1.36356395 +H 16.82149905 15.72833988 16.67302987 -0.64139000 0.51758193 0.38345292 +H 14.91827004 15.37490988 17.82334006 -0.12949444 -0.02880423 0.55495267 +H 15.70989012 15.61005005 20.33603006 0.19984686 0.26670500 -0.09196601 +H 18.33126408 16.09243000 19.72003006 1.94748654 -0.74020558 0.10677336 +H 16.81691492 18.63280009 18.96165994 0.74741991 -0.68223206 0.20893507 +H 20.35825996 19.83869986 16.85206003 -0.99625872 0.86501269 0.46251177 +H 20.56672012 21.88749986 17.94981000 0.95143762 0.86929361 0.75103401 +H 20.15821005 23.80459984 15.99549011 0.00447885 -1.80355874 0.42202446 +H 18.30145799 22.67479996 15.02388014 -1.12010058 0.74798317 -0.16293625 +H 18.36958406 20.62910001 13.84429991 -0.23375299 -0.31690257 0.18529765 +H 21.65303007 18.47789998 12.97857003 0.26269520 -0.63896243 -0.52230545 +H 21.68696993 16.03377012 13.02526998 -0.97181215 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14.83271990 1.00433642 0.10132860 0.17268803 +O 19.70714988 16.67300009 12.62935016 -0.86728523 -1.35563475 -2.22470175 +O 20.04911009 14.32975999 14.51358014 1.02048699 0.54389116 1.38986538 +O 22.69217003 14.96498992 15.28752016 -1.47395270 -1.07569089 -0.83889337 +O 23.00427015 18.46870003 17.61904011 2.22125226 1.98621379 0.53656533 +87 +Lattice="37.73274 0.0 0.0 0.0 36.37746 0.0 0.0 0.0 33.06387" Properties=species:S:1:pos:R:3:forces:R:3 energy=-503.74985298 stress="-1.6303289949991513e-05 -9.20509811997876e-05 0.00024682502844320623 -9.20509811997876e-05 8.92278030674407e-06 0.00011551077927200772 0.00024682502844320623 0.00011551077927200772 5.732127083101674e-06" free_energy=-503.74985298 dataset=MD22 subset=stachyose index=94 pbc="T T T" +H 15.26571989 12.96225009 14.45704986 -0.66180064 -0.05092949 0.40718068 +H 16.20505985 15.92060010 14.49522012 -1.64335360 -1.27626503 -1.09224949 +H 13.29338014 14.66790007 14.55185985 -0.25892652 -0.32644320 -0.40445676 +H 16.25624016 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14.59858987 15.96691004 19.78807012 0.31375900 0.78909214 0.75213990 +O 18.13868015 16.75792007 19.72020004 1.02545305 0.30579967 -1.13208645 +O 15.08804018 18.74371985 19.91835987 0.99024145 1.06815702 -0.31790614 +O 19.66521986 19.92002010 15.89267017 1.40754686 1.23631953 -2.10492236 +O 19.10770688 22.30882017 18.04449991 1.03091065 1.01149010 -0.41497469 +O 22.59455982 21.03132012 17.62414997 -0.81110462 0.74647740 0.43859554 +O 22.48326015 22.40082004 15.22093012 -1.03394151 -0.34298519 -1.88651089 +O 23.67175002 17.25991990 13.90260997 -1.14185021 0.54801078 -0.11452697 +O 20.15092996 16.71311998 14.60130002 -0.01848910 -0.26907258 -0.28574673 +O 22.79959002 14.39730008 13.95196009 0.53528448 -0.64685980 0.88362147 +O 23.44844005 14.90352993 16.53732006 -1.54728972 -2.82500720 -0.88458463 +O 26.28057006 16.59151989 15.91628997 0.37317719 -1.05966018 0.38943049 +118 +Lattice="35.67995 0.0 0.0 0.0 42.79918 0.0 0.0 0.0 43.1596" Properties=species:S:1:pos:R:3:forces:R:3 energy=-799.85875114 stress="0.00027380961893012294 -9.194358355225851e-05 8.67910055575316e-05 -9.194358355225851e-05 0.00023707544790557464 7.827925359276346e-05 8.67910055575316e-05 7.827925359276346e-05 0.00015349287763118507" free_energy=-799.85875114 dataset=MD22 subset=AT-AT-CG-CG index=97 pbc="T T T" +H 22.76765012 22.28169009 22.20746014 0.31763333 2.74624264 2.82460947 +H 23.17995014 20.60976794 21.86872978 -0.21222521 0.82889026 0.03312230 +H 21.05149983 23.28722986 21.24772011 -0.31119576 0.77092527 0.06412752 +H 20.74593995 18.67207615 18.01991980 -1.09889255 0.75710162 -0.66175522 +H 18.73485990 19.50137789 16.40730019 0.23924412 0.42684511 0.08947327 +H 18.59294005 27.20604005 23.61246006 0.22769744 -0.33408272 -0.44294655 +H 20.27295012 24.24736013 25.91965100 0.21698029 -0.35399414 0.01398427 +H 18.88956995 26.17728001 25.70924190 0.80805515 -0.84414012 -0.76484836 +H 19.75477984 25.64816017 20.41766994 0.97416755 -1.42257849 -2.54695259 +H 18.70781985 26.68767992 21.27419982 0.34509852 -0.08314298 -0.83771476 +H 14.12522016 18.74721397 19.37919989 0.20609822 -0.23991183 -0.18801510 +H 14.39432013 18.69606295 21.13908999 -0.17673055 0.10593509 -0.90016000 +H 16.02946016 17.86535013 18.09028980 0.54162024 -0.18702892 1.13062331 +H 18.73588998 18.45839012 23.10613019 0.17813039 0.21977441 0.02909260 +H 21.05844992 18.07822983 22.09294002 -0.37893273 -0.55667926 -1.03047863 +H 16.06804018 18.50076002 13.37970000 -1.05278175 0.49341630 0.62488268 +H 12.49999986 19.60904693 15.33650015 -0.45769080 0.18576821 0.35188925 +H 13.84503015 19.45320698 13.29189999 -1.48245407 0.66340491 -0.98465337 +H 17.48293109 17.41714000 16.50349992 -0.01416542 0.95657399 -1.23333233 +H 17.47033607 17.16615020 14.79240003 -0.39848562 1.11000803 0.13683234 +H 18.85227013 29.52369996 19.31109016 0.53756785 -1.51312023 -0.21880999 +H 18.47396989 24.47050992 17.92791001 -0.11253140 0.78273848 0.77995845 +H 17.12341135 24.18105992 15.92729983 -0.26330697 -0.19221043 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17.48559103 22.73989982 21.82381014 -1.46168145 0.41515652 -1.50567857 +N 15.30023013 23.90382994 21.09104990 0.05051259 -0.83698203 -0.05030359 +N 14.50874002 24.51486998 23.11349020 0.70723570 -0.47143453 0.03299875 +N 16.13351895 23.77298985 25.58176010 -1.27728765 -0.43014946 0.16843207 +N 18.30462999 20.50848496 26.51803900 0.14784821 0.35825751 -0.83157193 +N 17.24114199 18.46357010 26.82748211 0.42570539 0.39195399 1.67614474 +O 19.41827010 23.93489016 19.22672998 1.04897699 -0.02778262 1.01341313 +O 21.72823002 23.11760002 24.29055996 -2.09035613 3.16371731 -1.78247713 +O 18.38525990 16.99054987 17.77614014 0.22621099 -0.63271560 -1.33940782 +O 13.24662993 19.06091912 17.63902986 0.41197572 -0.23048641 0.22396529 +O 15.43323999 13.42975996 12.73159991 0.17126206 -0.05271915 1.32788870 +O 14.30650999 12.90040001 17.27990012 0.39193988 -0.04501738 -0.74996151 +O 18.12338013 22.31676016 27.94869989 -0.34699601 -1.42991452 0.03696963 +O 18.30511988 18.87858904 24.83060999 -0.22222953 0.50951834 1.49507546 +118 +Lattice="41.47128 0.0 0.0 0.0 42.66595 0.0 0.0 0.0 41.5268" Properties=species:S:1:pos:R:3:forces:R:3 energy=-799.62455064 stress="0.0001253506432391452 4.119842290985451e-05 0.00012716338345910287 4.119842290985451e-05 0.00010505813018040016 -3.87973330736546e-05 0.00012716338345910287 -3.87973330736546e-05 -7.962904235632696e-05" free_energy=-799.62455064 dataset=MD22 subset=AT-AT-CG-CG index=98 pbc="T T T" +H 22.97519985 20.53687317 14.55290012 0.58029086 -0.89934703 -1.46618155 +H 22.34709989 19.78819327 15.95519994 -0.08506289 1.24002826 -1.00576822 +H 24.42919993 21.90319006 14.76119980 0.90710371 0.33142126 -0.79743665 +H 22.58152999 23.09193980 19.83957986 -0.73655644 -0.29335542 1.07838277 +H 24.38899020 25.08202989 20.30714007 -0.65452874 -0.94923241 0.10574046 +H 28.97128008 19.88713987 13.32859995 0.21378336 0.32712618 0.25663228 +H 25.57234996 17.67837996 12.57170010 -0.02681770 0.16986798 -0.15777451 +H 27.98490020 17.84360001 12.49999992 0.48011453 -1.13695776 -0.15621698 +H 27.00300005 22.71057021 14.32290020 1.03846974 0.10929777 -0.52937006 +H 28.62469008 22.09728984 14.23169988 0.26419711 -0.55288940 0.01446054 +H 24.44791011 20.46943409 19.59768002 1.77526803 0.18117676 -0.29779730 +H 22.85278990 20.53018016 19.52020015 -0.34394284 -0.42107470 0.99462425 +H 25.46856020 21.56327982 21.37274018 -0.58622942 -0.76918444 0.44974254 +H 20.79076155 20.98475002 24.02267990 -1.13187059 -0.41899839 0.66090009 +H 21.57265401 20.96609007 26.47478013 0.80895638 0.26224003 -0.28652380 +H 28.36160001 25.36734990 20.07299992 -0.42750525 -0.85098900 -0.01187440 +H 26.95206004 22.76223014 17.16130017 0.28389947 0.24610282 -0.20897284 +H 28.31774994 24.64878021 17.56799995 -0.66600853 -0.48982925 1.27474052 +H 26.79065009 23.15637989 22.63342987 0.42684373 0.11886287 -0.39878194 +H 27.81406009 24.57199985 22.39661998 -0.71814718 -0.86626294 -1.04490222 +H 17.08073006 18.30768011 26.39163019 -0.27817271 0.62343935 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17.84524015 0.40207935 0.31883724 1.01101876 +O 13.75012010 17.94086983 18.15452015 -0.41197417 0.29615392 -0.66356104 +O 16.02116999 13.51690005 12.87270005 0.37574694 -0.24734656 0.96899314 +O 15.62170986 12.90183014 17.47491020 -0.13255115 -0.49840314 0.39773223 +O 18.83311005 21.76866985 28.61688981 0.62824486 2.71980632 -0.46880530 +O 18.43663584 18.13483208 25.88004010 0.41388717 -0.58349730 0.72427865 +118 +Lattice="35.75172 0.0 0.0 0.0 43.59944 0.0 0.0 0.0 42.14388" Properties=species:S:1:pos:R:3:forces:R:3 energy=-799.32378502 stress="0.0001355410865323744 -5.572031125720943e-05 6.715104851940679e-05 -5.572031125720943e-05 0.00015034683247326536 -5.724837000442642e-05 6.715104851940679e-05 -5.724837000442642e-05 6.214597610985188e-05" free_energy=-799.32378502 dataset=MD22 subset=AT-AT-CG-CG index=101 pbc="T T T" +H 23.07803986 23.65059994 22.32871981 -0.25084726 -0.88590865 -1.39104890 +H 23.25171993 21.90328001 21.73639980 -0.01125845 2.05593324 -0.13281128 +H 21.93735013 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13.27953005 22.07796011 14.85419985 -0.05377162 0.36183166 0.50742699 +N 14.91473996 26.70443022 14.65739982 0.79155409 -0.38606201 2.81855553 +N 15.22918001 26.58491994 17.07565984 -0.70738539 0.81492177 1.49655992 +N 17.55690199 26.25245016 17.82031013 -1.90952581 -0.15710865 -1.35526786 +N 18.46259016 25.76679995 15.86350000 -0.38961110 0.12460074 -2.32075798 +N 16.68203205 26.57979982 13.23460001 1.43442825 -0.63395917 0.57947778 +N 14.64052982 16.66586002 17.23826994 1.33335875 -2.09557881 0.26047807 +N 14.32383007 15.32601990 19.07479015 -0.69997233 1.06416516 0.89072823 +N 16.19961104 26.77825989 23.20607989 -0.07394790 0.14164934 -1.33415527 +N 15.39522992 25.88815013 21.07691005 -1.39432638 2.19070899 -0.59599005 +N 14.13635997 27.64758994 19.76842989 1.05343390 -2.82378991 -1.32573323 +N 14.51778010 29.43044990 21.09367983 -0.36301128 -1.03003560 -0.72811578 +N 16.01878003 28.91308977 23.89271005 1.45827109 1.49592958 1.02206871 +N 17.67275102 25.63603981 25.38752882 0.88239218 -0.69356253 0.55317682 +N 18.63384996 23.65767615 26.05542919 0.35902837 -0.96220462 -0.19748758 +O 23.36825009 29.27740003 18.76687020 0.77014997 2.26550930 -0.70718389 +O 18.39797994 29.56834988 21.31173020 -0.78489736 -1.80995952 1.09713397 +O 19.16009989 21.85075022 16.63980993 0.57818391 -0.59376488 -1.36252943 +O 13.86348988 23.51411895 16.58942008 -0.47745665 -0.25449818 0.13792989 +O 15.56096003 15.81171007 15.31560016 0.88130209 1.19423923 -2.40587121 +O 13.28041986 17.41412982 18.84799010 0.09240142 -1.01704086 0.46837676 +O 17.51363200 27.25572023 27.02943993 -1.92687598 6.91533409 0.95111433 +O 18.43687017 24.10795384 23.81202995 0.40211813 0.06884860 0.43699031 +118 +Lattice="43.04147 0.0 0.0 0.0 38.96956 0.0 0.0 0.0 44.06395" Properties=species:S:1:pos:R:3:forces:R:3 energy=-799.45545803 stress="-7.076101256763515e-05 0.00017942240341546248 -7.223656774008521e-05 0.00017942240341546248 0.00013739058299957438 -3.832225436502887e-05 -7.223656774008521e-05 -3.832225436502887e-05 0.00018303611236916633" free_energy=-799.45545803 dataset=MD22 subset=AT-AT-CG-CG index=103 pbc="T T T" +H 24.81408019 19.05610003 16.76330005 -0.23875134 0.61671624 0.36109458 +H 24.03864980 20.50784981 17.37600002 -0.39766231 0.45877512 -0.36020280 +H 26.46086018 18.22394288 17.81270021 0.22263568 1.65960432 0.75928037 +H 27.48369982 23.35768983 19.73149003 -0.74864757 1.18244630 0.43237943 +H 29.94513991 23.07808012 20.30060987 0.07843510 -0.58395564 0.11225938 +H 27.50254984 14.53016988 14.80479980 -0.41142680 -0.08151147 -0.66042392 +H 25.17137992 17.37291588 12.50000009 0.21666413 -1.12696456 -0.79889575 +H 26.24163017 14.97746015 12.54190006 0.02639820 0.27274344 -0.22610187 +H 27.97684015 17.25672892 17.31949991 -0.04129407 -0.20161113 -0.49038650 +H 28.41269013 15.74773013 16.66309995 0.39961656 -0.39864388 0.12395677 +H 24.20803004 19.61210992 21.98595990 -1.11121311 1.29379661 0.26507258 +H 22.53643019 19.89544005 22.62256016 1.34719623 1.07014746 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26.71505019 -0.47110499 0.03566749 0.50951877 +H 18.71454005 12.49999999 30.42941997 0.57908063 -0.13606267 -0.94204326 +H 17.06786982 13.30456981 31.39756003 -0.56184939 0.04979854 0.17914997 +H 14.07359010 14.93232989 30.05443003 -0.90268496 -0.56623679 0.07704734 +H 15.21353009 15.97057990 30.75563993 0.01595497 -2.27984890 0.19772192 +H 14.89949006 14.27846003 31.56394991 -0.24062201 -0.06192252 0.40147290 +H 18.44737003 21.92509983 20.92737990 0.21217260 -0.43494037 0.08361017 +H 20.21300989 23.43775007 25.01586981 -0.19324588 0.18057689 1.05194351 +H 18.95308018 22.66217009 27.32836000 0.09754273 0.16896118 -0.55974912 +H 15.25916998 20.36107018 24.89731002 0.14494138 0.10146074 0.28858448 +H 15.62797985 19.37474984 23.45890979 -0.52114813 0.40738547 0.45201440 +H 16.44949991 19.97129002 21.09271004 -0.70031198 -0.21897479 -0.32425877 +H 14.87100995 19.72855993 17.22540002 0.41357769 0.46551961 0.36121530 +H 13.62347016 17.81706092 17.74610019 -0.18335654 0.77538618 0.15072123 +H 13.89113000 15.65138998 20.14947008 -0.84121271 1.49161918 0.47306217 +H 12.49999999 16.49699007 19.47229001 -0.37578997 0.04927464 0.01541120 +H 12.83237009 16.70842994 21.21813984 0.12978083 0.26592801 0.19403492 +C 25.94860987 20.21707999 18.00559984 -0.99433138 -0.53088675 0.69861445 +C 27.50570994 21.47594019 18.92293020 -0.19966038 1.64917028 -0.77987040 +C 28.47027014 20.49253984 18.96444021 2.72165846 0.26073618 1.40268748 +C 28.15834000 19.17182988 18.54516996 -1.62614751 1.49454195 0.12627164 +C 29.30881009 22.27610996 19.90062994 0.80345334 -0.53323317 -1.57569391 +C 26.88138997 15.39868017 14.54799995 1.28101645 0.80161253 1.42678779 +C 25.32132994 17.76670212 14.33880018 1.57923643 -0.62133013 2.76487415 +C 26.29261021 15.69793015 13.35670022 -0.34505578 0.18871961 0.74356376 +C 26.94024015 16.46906994 15.56879996 -3.05903421 2.06382227 -1.02744605 +C 23.44093980 21.66620985 21.76214015 -1.07453230 -2.46613606 0.05773574 +C 22.39519004 23.52033007 21.29032981 -0.16772209 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21.69917991 -0.27233479 -2.05180962 0.88149374 +O 15.54665003 23.57441016 19.87797982 0.81993494 1.31453773 0.61399013 +118 +Lattice="35.87404 0.0 0.0 0.0 43.78788 0.0 0.0 0.0 41.01273" Properties=species:S:1:pos:R:3:forces:R:3 energy=-800.51125539 stress="4.648685359221539e-05 3.2670617783614587e-06 -2.3131912873310106e-05 3.2670617783614587e-06 0.0001585153888172377 5.131899250841946e-05 -2.3131912873310106e-05 5.131899250841946e-05 -6.980322178472273e-05" free_energy=-800.51125539 dataset=MD22 subset=AT-AT-CG-CG index=106 pbc="T T T" +H 22.94800994 25.09385011 21.96369002 0.26719805 -1.48990900 -1.22081209 +H 23.37404000 23.34782986 21.67882011 -0.55703511 0.92580382 -0.75991076 +H 21.74729004 26.23726989 20.32210014 0.21716795 0.51932986 0.59015039 +H 21.17262989 21.39453704 17.24697999 0.38138845 -0.96442635 0.71932700 +H 20.35540993 22.61176216 15.25583000 -0.38294061 -0.52450836 -0.16318453 +H 18.84682009 29.73981994 22.22313983 -0.66603769 0.43089697 -0.56207367 +H 21.27313998 27.83013985 25.03805512 0.19758526 0.00740524 0.70390615 +H 19.63995996 29.39077010 24.55812292 -1.18961239 1.04159712 1.08632201 +H 20.43456995 27.87212980 19.33142001 -0.75877744 0.03772655 0.92478914 +H 19.08483000 28.85098990 19.91392012 -0.32042773 0.26742890 0.10565554 +H 15.13977007 22.51751488 16.97952983 -0.20291178 -0.09451628 0.67897212 +H 14.92483004 22.82022006 18.69283006 0.66539372 -0.82210024 -0.79631242 +H 16.54212396 20.99673291 16.09226986 0.00504333 0.09085213 0.24288735 +H 19.16265012 21.39575916 21.26077981 -0.42204703 0.07039449 0.00724115 +H 21.11318983 20.18354994 20.58863982 0.14570061 -0.49413768 -0.22800224 +H 14.58265986 18.36262000 12.50000011 -0.26522455 0.79108767 0.25217070 +H 12.57164010 21.67057890 14.28380000 -0.05914510 -0.35873141 -0.01216190 +H 12.50000000 19.91783983 12.85100018 -0.85565923 -0.78603730 -0.48037311 +H 17.51695113 19.11023018 14.59539996 0.63318860 0.68933913 0.61916306 +H 16.73891209 18.14342006 13.37569982 0.30611994 -0.36757767 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18.54479010 -0.90222980 1.33065173 -1.03301872 +H 15.04491983 26.51291985 22.73852015 -0.54474312 0.23913958 0.31673729 +H 15.63237015 25.08643989 23.54629007 0.27045484 -0.55579044 1.11009256 +H 17.54315891 23.58554988 23.18502984 0.14548332 -0.11341065 0.21333437 +H 20.61718998 21.75262075 24.85806296 -0.35757061 -0.11126912 0.80499382 +H 19.55911996 21.76010191 26.99511000 0.28565676 -0.34547974 1.12761323 +H 16.50451111 21.46057179 27.47776995 0.61707447 1.28825333 0.30775459 +H 16.25376986 23.20922020 27.82150995 0.08529421 0.09018978 0.09845271 +H 17.66907213 22.35346096 28.51272989 0.52761988 -0.00004077 0.77515807 +C 22.44764995 24.28958980 20.05861016 -1.14360933 -2.54039638 -1.02184540 +C 21.58468988 23.37338008 18.18098996 1.69690602 -3.96917016 -0.17272719 +C 21.22370986 24.51641015 17.57720014 -0.51355663 2.83822723 1.59293147 +C 21.31811993 25.67209009 18.43319980 -1.94878851 2.10403446 -3.87476649 +C 20.62284982 23.05515999 16.19684002 0.30704940 0.94439244 0.00829565 +C 19.57312985 28.98870016 22.42679018 0.73134653 -0.37419422 0.62058760 +C 21.80043994 27.30421982 23.04289982 -0.60099158 -0.57902477 -0.29601715 +C 19.92824985 28.83767007 23.72134019 2.84616761 -2.12723069 -0.09365300 +C 20.29730009 28.24173979 21.41215985 0.48636693 -0.38547147 1.71489166 +C 16.51652891 21.60477185 18.17419005 -1.20852054 -0.30576075 -2.93733159 +C 18.20081688 20.85978894 19.40357985 -0.47164170 0.93036890 -1.39150873 +C 18.75531008 20.09905991 18.34509010 1.37076224 0.27995239 -0.11678069 +C 18.18395608 20.10777020 16.99697008 -0.54500329 -1.05882315 -1.10738761 +C 20.20619007 20.11580002 19.99303983 -0.07154982 1.02018135 -1.49941491 +C 14.51592016 19.26229016 13.14909998 0.97031824 -0.00408892 0.45645231 +C 14.64833016 21.64181814 14.78749989 -1.79177939 -4.01734985 -2.15241497 +C 13.39378987 19.97100007 13.43009993 -0.79923178 0.79598993 -0.13638206 +C 15.69262992 19.71178983 13.86790016 -1.05587626 1.93886537 1.28028015 +C 17.55290410 30.16770021 15.87700019 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27.69317005 18.97769013 0.16781463 0.39709659 0.72141872 +C 19.06062004 22.45940705 23.88075011 -1.31249471 1.14854978 4.07604137 +C 19.02396000 22.25527014 26.22121988 2.66449750 -1.49457002 0.43850418 +C 17.83883311 22.77530989 26.39431985 -3.04332702 1.06009174 0.66350344 +C 17.19554485 23.40144987 25.21369500 0.48241161 -1.49344039 1.66772258 +C 17.04486886 22.47064083 27.65284017 -1.16044213 -0.89096997 -1.47557978 +N 23.01486983 24.24076019 21.28473002 0.29201455 1.36654783 1.62434053 +N 21.82858994 25.46606986 19.64863010 1.25187429 -0.55005470 1.41265936 +N 22.33199994 23.12769986 19.30406985 -0.35680736 2.30917819 0.96532660 +N 21.23829983 22.39125910 17.21693981 -0.12426205 0.71426068 0.13954805 +N 20.57930986 24.36218004 16.39792010 0.06295139 -0.14399120 -1.05715818 +N 19.87380991 28.28795001 20.17686011 0.89003574 -0.37308081 -2.60500404 +N 21.37928983 27.45922979 21.71274010 -0.41563221 0.60956760 1.27040034 +N 20.97823995 27.95380996 24.09323994 -0.02508185 0.07076067 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14.89069982 0.28592032 1.67269074 -1.60451099 +N 15.59317991 13.63905981 16.50982990 1.81831967 0.63231993 -1.88416125 +N 17.26392184 24.50493991 21.59891993 -0.55545851 0.64631961 -0.39910621 +N 18.01536998 25.25818997 19.39293008 -1.10949181 -1.44685588 0.07919192 +N 16.47417315 26.92846989 18.40580001 1.59354175 -0.95081333 -0.59825970 +N 15.22582006 27.40093017 20.21723018 0.74539633 -2.19275317 0.52774774 +N 15.46521004 25.60133019 22.71169003 1.02046827 0.60397758 -2.32587324 +N 17.92531717 23.17583019 24.09707011 -0.62092093 0.92409278 -3.14501959 +N 19.66897991 22.09595495 25.04335109 0.81084722 0.10629924 -0.71483962 +O 20.86458991 26.82951979 18.01183993 1.11541296 -1.45001291 1.67570630 +O 22.76948996 26.54461001 23.33227006 -1.33681415 1.09361284 0.02491884 +O 18.52400001 19.43840020 15.89867009 -0.66359633 2.25613587 3.59935189 +O 14.54457993 22.73896814 15.22353001 -0.11768419 3.39175848 1.64341243 +O 16.75319713 15.80993986 13.31910020 0.23596567 0.06268311 -0.88042192 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23.43309989 21.60579009 17.38040009 -0.08566090 0.51493583 0.44839036 +O 14.76107985 16.53326988 21.78109005 -0.01001076 -0.14299449 0.56633425 +O 15.88863987 15.71732016 26.16423998 0.79803174 0.06687193 1.06554953 +O 19.33223482 29.89805988 28.11506518 0.16534081 -0.18136495 -0.30657021 +O 21.45293982 28.01068010 24.55016021 -0.40563187 0.09911901 0.45144358 +118 +Lattice="35.56249 0.0 0.0 0.0 43.75365 0.0 0.0 0.0 39.81406" Properties=species:S:1:pos:R:3:forces:R:3 energy=-800.33792138 stress="0.0001394648050028518 -4.8351354647354e-05 -0.00011627410959659412 -4.8351354647354e-05 0.00022510184290413534 9.697938915274929e-05 -0.00011627410959659412 9.697938915274929e-05 -0.00020346787973801896" free_energy=-800.33792138 dataset=MD22 subset=AT-AT-CG-CG index=108 pbc="T T T" +H 22.86156007 25.43433015 21.27757009 -0.00082951 2.52157253 1.55585780 +H 23.06248992 23.71892017 21.29414986 -0.34591734 1.19085402 -0.74386795 +H 21.93632010 26.61138997 19.56154986 0.44034605 -0.66225961 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22.71309983 27.00190004 22.74943020 1.92937370 -1.64148771 0.90996920 +O 19.30179999 20.45902998 15.05312993 0.10296557 0.00625654 -0.55673911 +O 14.54928999 23.09489905 14.45719985 0.47600623 -0.82107678 0.08220369 +O 17.21804682 15.69738981 12.65680009 -0.34215663 0.18366221 -0.18801215 +O 14.08092986 15.40633003 15.94453010 0.62203960 -0.40972834 0.52965414 +O 16.57119998 23.84395979 23.58900282 -1.76321323 0.53949765 -0.99916176 +O 20.77942998 22.61749685 22.20010008 -1.95917077 0.42812489 1.10730501 +118 +Lattice="36.02398 0.0 0.0 0.0 39.58965 0.0 0.0 0.0 44.17652" Properties=species:S:1:pos:R:3:forces:R:3 energy=-799.71010668 stress="0.00010407846914951064 -7.728192909104768e-06 9.930026935517246e-05 -7.728192909104768e-06 1.7013361477206747e-05 3.84507420718943e-05 9.930026935517246e-05 3.84507420718943e-05 0.00022225253157307837" free_energy=-799.71010668 dataset=MD22 subset=AT-AT-CG-CG index=109 pbc="T T T" +H 20.63376987 18.05511919 24.58056982 -0.29016880 0.23386334 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20.98823991 -0.14426607 0.08493708 0.27554290 +H 14.66168997 18.24641995 14.02180018 0.18565416 -0.35678454 -0.11138734 +H 12.50000009 18.90736005 17.55549989 -0.52585860 0.17973371 0.14864172 +H 12.71174003 19.24619994 15.21740014 -0.41756453 -0.03245739 -0.25237478 +H 17.33963015 16.73714887 16.12729995 0.59719082 -0.34348271 0.89109441 +H 16.90953985 16.76040303 14.56330006 -0.81636189 -0.00832085 -0.96984565 +H 17.90269000 24.80210018 21.08063996 -0.90638363 0.40222257 0.41585482 +H 22.24638982 22.90296012 19.96650990 -1.02135088 0.99459342 -0.16973817 +H 23.52397991 23.98097006 18.00063002 -0.31208337 -0.22890389 0.39754869 +H 19.47810186 26.80947002 16.47670000 0.27780910 0.06186035 0.89815869 +H 18.11702512 27.08964994 17.38599989 0.17727097 0.36554633 0.18719940 +H 16.71424017 13.51414992 16.33780018 2.07084306 0.17394842 -0.19268105 +H 20.61872986 13.19986986 17.52220007 0.09616224 -0.29906927 0.17560599 +H 21.58327013 13.81685001 15.50680008 -1.73794911 -0.42986580 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31.23921981 0.30014029 0.34116715 -0.12525015 +C 20.62453008 18.61036997 22.46053995 2.27717925 0.47943832 3.41102229 +C 20.77111994 18.95020001 20.27373992 -0.21746351 0.58426513 1.26739733 +C 21.50240998 20.09767988 20.50883013 2.16314346 2.63677442 -1.10376238 +C 21.86883005 20.71246993 21.79675019 -1.98549653 -0.73244437 -0.43388402 +C 21.38968987 19.86466985 18.38400004 -1.44531456 -0.47910383 -2.46320386 +C 21.90532991 23.36696982 26.85200013 -0.35178590 1.45069679 1.20269055 +C 21.35304988 20.66052990 26.57426014 0.27898557 1.72286627 -1.08990833 +C 21.35853993 22.71954998 27.91396303 0.87632550 -0.66471655 -1.64400136 +C 22.23190998 22.59936016 25.70539016 1.97094564 3.15095264 -1.54169689 +C 16.83395002 15.41047990 20.19605021 -2.06012795 -0.09240055 1.16040789 +C 18.65907614 14.26563986 20.71329011 -0.40877299 2.39971660 -0.94593298 +C 19.38733296 14.87834987 19.67170010 0.81459384 0.13288527 -0.12689526 +C 18.67990485 15.76558995 18.73959982 3.88999893 -1.42876888 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0.78043731 +N 20.63148992 16.33809984 28.65329597 -0.51628580 0.16459770 -0.23768115 +O 22.33487985 21.85908003 22.05524998 -0.03522927 -1.57156980 -0.49067695 +O 20.94071003 19.51718991 26.36818993 -0.05504600 -0.67653526 0.87062106 +O 19.19618216 16.11957012 17.59769995 -1.45515568 0.42141964 1.83249499 +O 14.15397989 17.87314299 19.15193021 -0.86771518 0.42745504 0.42153410 +O 17.24325988 14.46406002 14.12220016 2.12464737 -0.61832508 1.76676640 +O 18.36337583 12.50000006 18.09631989 -0.73070309 -0.05617834 1.00212622 +O 19.45400506 20.05247998 29.24362018 -0.29518017 0.54048098 0.29585597 +O 19.18689193 16.20918011 26.81289022 -0.90748131 -1.48423593 -1.50103971 +118 +Lattice="43.80952 0.0 0.0 0.0 39.01083 0.0 0.0 0.0 42.469379" Properties=species:S:1:pos:R:3:forces:R:3 energy=-800.10306797 stress="-2.9412331567084117e-05 -1.42412201649822e-05 -3.396533771216043e-05 -1.42412201649822e-05 5.473560084543709e-06 -1.7587006097948426e-05 -3.396533771216043e-05 -1.7587006097948426e-05 2.5928165135287937e-05" free_energy=-800.10306797 dataset=MD22 subset=AT-AT-CG-CG index=110 pbc="T T T" +H 24.25547983 20.43976807 16.44529999 -0.83789432 0.10605516 0.69292923 +H 23.17630985 20.95687886 17.86419982 0.91772013 -0.07975687 -0.92322473 +H 26.35143986 21.17970014 16.41129985 0.20060482 0.17529282 -0.27457813 +H 24.76549011 25.13922994 20.11414980 -1.02849029 -0.14021209 0.55816019 +H 26.83516005 26.51083005 20.11860017 -0.01971824 -0.46711597 -0.34853592 +H 28.58640005 18.54335995 12.50000000 2.13645004 -0.27817301 -1.02058196 +H 24.73019015 17.41792988 13.49380004 -0.10405911 -1.01023812 0.00667900 +H 26.84529012 16.64486007 12.53920009 -0.13786464 0.40033812 0.15244438 +H 28.21094983 21.15880984 15.20470020 0.62217575 0.21009201 -0.45779002 +H 29.50045983 20.30093789 14.19130013 -2.55756635 0.48744438 0.72873069 +H 24.79481007 22.37084005 21.77649005 0.07646447 0.33101394 0.96071515 +H 23.23671004 23.08334984 21.88149984 -1.10468748 0.15685642 -0.76988614 +H 26.11677986 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38.96467 0.0 0.0 0.0 42.72107" Properties=species:S:1:pos:R:3:forces:R:3 energy=-800.02942989 stress="8.845295715851705e-05 0.00010493580284304196 0.0001295971351125585 0.00010493580284304196 2.2625857554892614e-05 8.130851387342876e-06 0.0001295971351125585 8.130851387342876e-06 -8.174573782920601e-05" free_energy=-800.02942989 dataset=MD22 subset=AT-AT-CG-CG index=112 pbc="T T T" +H 23.99070011 20.53835003 16.36640005 -0.60725294 0.68764603 0.15494530 +H 23.01002984 21.84607995 17.16960017 0.46883197 -0.64433375 -0.72215666 +H 26.14713009 20.57433507 16.70669986 -0.07424435 -0.74599890 -0.80781420 +H 25.47162000 24.81498012 20.37617020 0.08764637 0.05598266 -0.18157497 +H 27.93581019 25.09000991 20.91438989 -0.28871323 -0.15856516 0.21752654 +H 27.63627014 16.91614989 13.35560017 -1.52414417 1.23591892 0.14249228 +H 23.47868978 17.66121010 13.14059998 -0.28080914 0.07999727 0.53552234 +H 25.42408016 16.33903987 12.50000010 -0.64814871 -0.10317415 -0.19138245 +H 28.03380008 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28.10413018 20.54108009 24.61308984 0.70328357 0.12845004 -0.16539097 +H 29.27972007 21.81747998 24.50426979 0.20247968 -0.18153836 0.26495812 +H 18.45227010 15.71889016 29.04073518 0.86292308 1.04059369 -1.26248687 +H 21.36054308 18.37730313 26.16034017 -1.96925096 -1.63252730 -1.60762488 +H 20.47718094 18.85645302 23.77327998 -0.38061781 -0.15630880 -0.15706279 +H 16.41441017 16.85568004 24.35523981 -0.58615679 -1.74329743 2.22512285 +H 15.32919000 16.15789007 25.58273989 -1.02400977 -0.18569507 0.60019410 +H 16.06504981 13.30492993 26.17630011 0.41551566 0.30594624 1.21408541 +H 17.60729982 12.50000005 29.81853908 -0.09572761 0.36183646 0.02568940 +H 15.61570002 12.91342016 31.01722989 -0.40682933 -0.26473875 -0.36290706 +H 12.64123010 12.54739997 28.86343597 -0.56533477 -1.58094924 -0.06525639 +H 12.50000002 14.10779019 29.17191395 -1.52490599 3.25023139 -1.12159099 +H 12.97721999 13.29429010 30.55946997 -0.51424492 -0.78510673 0.16235518 +H 20.68690806 22.67624983 24.89073020 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17.41150989 21.10266985 25.37164999 -0.41281201 -1.09449877 -0.01003634 +C 17.51759009 22.19484991 24.49180993 0.28127741 -0.61322967 -0.25820120 +C 16.92533020 19.39179614 26.52080992 -1.03120291 -2.17281736 2.59656280 +C 20.53589401 24.35715989 21.65215010 0.56204572 1.29382075 -0.00227611 +C 20.29775602 26.53808012 20.71211004 1.30876908 0.52959884 -1.38680636 +C 18.99177997 26.38100012 20.52071996 -1.16626311 0.12611834 0.89375204 +C 18.34378013 25.39620013 21.38630987 1.16299208 -0.85360918 0.38794342 +C 18.19247999 27.38815013 19.81450016 -1.36052644 0.44429918 0.58425940 +N 22.87515985 18.73452919 17.38670001 0.51539135 0.86489772 0.41399918 +N 24.18704015 20.55700996 16.92220014 1.66194752 0.33210090 0.80403463 +N 22.71768995 20.51651010 18.86559999 1.45005375 2.56921017 0.70870181 +N 23.03761017 22.69162014 20.01409019 -3.11393528 -3.24717909 1.00900291 +N 24.76991013 23.58667993 18.98449995 -0.65306250 -0.00030998 1.35112421 +N 28.21246008 20.45294990 15.22910008 0.31668751 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17.59319697 24.27853982 0.58391972 0.22373393 0.25987456 +N 16.26144008 16.22864982 25.25798995 0.90876441 1.59680581 -2.91819629 +N 16.02246985 13.41916007 27.22082982 0.80556990 -0.35986718 -1.81315394 +N 16.86074985 13.00851990 29.34125516 -0.25068786 -0.49557669 0.74829907 +N 18.77112995 22.71734014 24.30108001 -0.94407477 -0.32065215 0.91274347 +N 19.80163020 21.19896999 25.91632992 -0.31707275 0.12310648 0.37303681 +N 18.19579005 19.69898010 26.87985013 0.25597109 -1.17490986 0.10126798 +N 16.38687019 20.17007016 25.68348010 -1.17535193 2.54550718 -2.00837267 +N 16.55862009 22.71087001 23.71910015 -1.12425696 0.82382301 -0.61013092 +N 19.20152011 24.39296015 21.90053992 -0.09155871 1.30954845 -0.90711124 +N 21.10011861 25.56536987 21.15554017 0.00010121 -1.62425412 1.18840145 +O 25.95412994 22.03995005 16.52039990 1.49925033 -0.05641203 -0.93768814 +O 24.89875994 17.14650988 15.54069998 1.64069193 1.56361725 0.02937160 +O 26.60646995 19.88553003 25.65911002 3.60979954 0.04526758 0.24461342 +O 25.33236018 21.10872996 20.94907006 2.04890971 1.09791622 -0.31574224 +O 13.85892018 13.62347013 26.82938015 -0.61525816 0.59791911 -0.06613160 +O 18.18656020 12.84203013 27.50590989 1.65469099 -0.47549542 -0.62315579 +O 17.18988983 25.38920985 21.77904982 -1.67299264 0.26390983 0.02986620 +O 21.22225211 23.39858013 21.92137988 1.26186147 -1.43459872 0.62623302 +118 +Lattice="39.06912 0.0 0.0 0.0 42.72839 0.0 0.0 0.0 41.53882" Properties=species:S:1:pos:R:3:forces:R:3 energy=-798.91821501 stress="8.141466946064178e-05 -4.781235040226097e-05 -0.00010479850836679992 -4.781235040226097e-05 8.26248606310958e-05 1.867953233836128e-05 -0.00010479850836679992 1.867953233836128e-05 0.00016420183429504705" free_energy=-798.91821501 dataset=MD22 subset=AT-AT-CG-CG index=115 pbc="T T T" +H 19.11905014 27.21662994 15.41639988 -0.00925070 1.28447853 1.87462577 +H 18.36574633 28.07210016 16.81596984 0.75974660 -0.37075868 -0.68285173 +H 21.53559984 27.34840002 15.44040018 -0.36468788 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15.06416993 19.59133985 18.21739988 1.59508426 1.79455964 0.97277670 +O 29.03898986 18.23856191 18.45079993 -1.88102508 1.60612664 0.22166257 +O 24.72727014 18.83897707 14.33469991 -0.10350511 -0.86668686 0.24655216 +O 25.91626980 24.00074002 20.54712010 0.60154524 0.58432746 0.44784903 +O 26.75353987 18.85107182 21.77226008 -0.99688567 -1.42461996 -0.46958463 +O 15.46163008 14.94923004 27.57296112 -1.70674715 0.83168713 -0.44366410 +O 19.50714980 12.73371015 27.98536810 0.17494414 -0.46655417 -0.98048506 +O 14.91024984 18.32054003 21.97894979 -0.20380747 -0.72787864 1.03228247 +O 16.62567985 21.19623010 18.89445008 -0.61419892 -0.62969617 0.24022604 +118 +Lattice="40.51957 0.0 0.0 0.0 41.90661 0.0 0.0 0.0 40.968122" Properties=species:S:1:pos:R:3:forces:R:3 energy=-799.69034501 stress="-2.560204004195141e-05 -0.00010795415920726436 5.711639329395962e-05 -0.00010795415920726436 -0.00013776448060376042 -2.6349454518266805e-05 5.711639329395962e-05 -2.6349454518266805e-05 -3.280315622990272e-05" free_energy=-799.69034501 dataset=MD22 subset=AT-AT-CG-CG index=117 pbc="T T T" +H 20.61325018 25.41325997 16.15920016 -0.63594615 -0.71756173 -1.29301878 +H 19.25512414 25.98958984 17.10500006 -1.78673785 0.55897793 -0.04513707 +H 22.42802001 24.88301019 16.90489987 0.16866007 0.08594289 0.16403585 +H 21.49778996 28.82681988 20.83708986 -0.91864263 0.64511009 0.49351639 +H 23.92930006 29.40660998 21.10972001 -0.38356185 -0.98613591 -0.44634076 +H 24.98306011 21.59456917 14.44359983 -1.63575308 0.74849040 -0.75936408 +H 21.01759983 22.72616120 12.91359984 0.80757433 -0.22425826 -0.12375823 +H 23.29783984 21.42007298 12.50000002 -0.60591121 0.81330050 0.64318531 +H 24.21106019 23.23515009 17.58980001 -0.25724538 0.73128775 0.04473983 +H 25.21522995 22.21385415 16.79570016 1.72119903 -1.48652081 -0.35856579 +H 21.62866006 21.61640419 18.91089003 0.37532423 -0.41785787 -0.49180048 +H 20.20646287 22.57693093 18.65535997 -0.93924477 -0.01667040 -0.04067362 +H 23.41683002 22.49435395 20.12280984 -0.45583747 0.10341663 0.14532317 +H 19.10187386 24.98242985 22.69399007 -2.23270411 0.79647353 0.10147539 +H 20.54842980 26.26691983 24.62062989 -0.21305778 -0.32997768 0.23019238 +H 28.01956994 21.21092798 18.55289993 -0.35742156 0.00097288 0.90582851 +H 24.78722983 18.81743991 17.44599986 0.58994636 0.51258632 0.39990046 +H 27.08222019 19.38612979 17.33820003 2.18258020 -1.65286521 -1.98983098 +H 25.66292014 23.28104998 20.97341006 0.62907200 -0.72108427 -0.79844231 +H 27.42571998 22.94756011 20.30333013 -1.31367223 -0.00776122 0.41215572 +H 14.80700001 19.19975014 22.25332015 1.02453698 1.60755879 -1.79767183 +H 16.70490993 23.70848986 21.36422997 -0.45408215 2.26362574 1.91495240 +H 17.79344994 24.11609995 19.19608019 0.52873378 0.13581642 -0.67862435 +H 17.62841981 19.38765016 17.63710017 1.63437540 1.98339608 -2.68343817 +H 16.68446983 18.09739006 18.23497010 0.64886122 0.57393509 -0.10942792 +H 12.97433998 13.51418985 26.97340497 -0.19547191 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3.1448211979801226e-05 -1.0044672847594209e-05 -0.0001767088074588387 0.00010332608019042192 3.1448211979801226e-05 0.00010332608019042192 -5.7859376298795634e-05" free_energy=-799.0044053 dataset=MD22 subset=AT-AT-CG-CG index=118 pbc="T T T" +H 18.06400391 29.45612010 18.62765009 -0.25903313 -1.01992554 0.20958889 +H 17.77618792 28.05870012 19.69869006 -0.03558694 0.18610672 -0.15882380 +H 20.28682010 29.31363992 17.41117999 -1.27276773 0.98724744 -0.73971367 +H 21.43276998 25.63354986 21.53000016 -1.04639566 -1.06637383 1.15997813 +H 23.89541008 25.84217018 21.19825981 -0.00218793 0.11025561 0.49937080 +H 20.51014997 33.87953015 15.75860008 -0.72629948 -0.16082370 -0.44931699 +H 16.73199196 33.04599993 17.39935985 -0.67937355 0.21390997 0.28810272 +H 18.15123898 34.67589992 16.32480017 0.37558168 -1.10151128 0.06198839 +H 21.61113988 30.54026002 16.85737018 1.49833150 0.64901147 -0.53175285 +H 22.06231995 32.09509985 15.98990009 1.71897537 0.71889521 -0.82678272 +H 17.42421228 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-0.43713728 1.02426887 -0.10810001 +148 +Lattice="39.99381 0.0 0.0 0.0 38.64346 0.0 0.0 0.0 36.67064" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1165.00405687 stress="5.720881131958657e-05 -0.00010593026249206894 -0.00018119081643760808 -0.00010593026249206894 -6.804614958465883e-05 -1.0152625989435484e-06 -0.00018119081643760808 -1.0152625989435484e-06 -0.00014952244146490047" free_energy=-1165.00405687 dataset=MD22 subset=buckyball-catcher index=122 pbc="T T T" +H 18.62919589 25.56417018 16.90166006 0.74333572 -0.31030833 1.03547010 +H 20.91490012 24.45274988 17.35200412 -0.53832399 -0.04534707 -0.16486897 +H 19.82445009 21.15091006 23.09363991 0.10161673 0.73229488 0.14175940 +H 17.88083211 21.93642997 24.17064010 -0.52150723 -0.50360734 0.24470754 +H 15.69905020 23.24065989 23.62378992 -0.71577735 -0.10038776 0.22445192 +H 14.57000014 24.67363010 21.94316018 1.87466631 0.66056823 0.94841892 +H 14.79054001 25.90415998 19.69790014 0.29037444 0.17838234 0.10411252 +H 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23.08098007 21.06447005 20.50434985 2.62701200 -0.93016372 1.20469969 +C 22.07999019 21.50825000 21.33059988 0.06923303 -1.11722804 1.31072477 +C 21.24108003 22.54357013 20.98686983 -0.83497786 1.60821299 1.25251042 +C 21.48656004 23.26624997 19.79139010 -0.63357177 -1.30481856 -0.10425608 +C 22.34278992 22.60714016 18.88342102 0.07697769 2.64287642 0.30440845 +C 23.29220017 21.70774996 19.26434389 0.24915235 -2.03460035 -0.09514411 +C 20.20139015 23.00680010 21.92461987 0.18255905 -0.40285202 1.00224525 +C 19.65189000 24.26941990 21.74037998 0.66828641 -0.72185896 -0.64936353 +C 19.85668990 24.94355003 20.47909001 -0.53362799 -0.41207220 0.59635013 +C 20.64600014 24.40531001 19.46608999 -0.05745665 -0.09949553 0.90760580 +C 18.63538693 25.63380995 20.22668013 1.63178066 0.57222616 1.15428045 +C 17.78590880 25.46795995 21.31909006 -1.12860689 0.66805471 0.51738668 +C 18.37791038 24.58035986 22.26134986 0.88901895 1.42144115 -0.72731099 +C 16.39455015 25.64079012 21.19477989 0.42857285 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14.67542988 0.19842881 0.49767149 -0.33908410 +C 16.81579015 20.67658014 14.67085008 0.82943885 0.41585341 0.24372477 +C 17.73680081 21.51785986 15.46004002 0.02098785 -1.40941838 -1.00648874 +C 18.81458999 20.63638012 15.90853992 -0.41054031 -0.49925578 -1.04088137 +C 18.55376916 19.29200816 15.39105998 0.09034026 -1.49352662 1.64095643 +C 18.77683783 18.14979018 16.25271991 0.32784268 0.55945196 -0.47132796 +148 +Lattice="39.10908 0.0 0.0 0.0 38.91271 0.0 0.0 0.0 38.77607" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1164.71230771 stress="-7.73163198063313e-06 0.00019108326511913112 8.553350998941253e-05 0.00019108326511913112 0.00011361301097322816 -0.00019515075675232324 8.553350998941253e-05 -0.00019515075675232324 0.00010635804928604786" free_energy=-1164.71230771 dataset=MD22 subset=buckyball-catcher index=123 pbc="T T T" +H 17.30545307 26.25110019 21.32003989 -0.70449317 1.37495897 -1.53943447 +H 19.39919991 25.04923017 21.61699983 0.87490082 0.51850973 -1.69006007 +H 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Properties=species:S:1:pos:R:3:forces:R:3 energy=-1165.53106801 stress="3.5331972308854704e-05 0.0001640613067170778 8.561185965346975e-05 0.0001640613067170778 2.534549529235023e-05 -0.0001221479563859081 8.561185965346975e-05 -0.0001221479563859081 -6.833748450612768e-05" free_energy=-1165.53106801 dataset=MD22 subset=buckyball-catcher index=127 pbc="T T T" +H 16.68565007 24.95546004 20.40673001 0.03745223 -0.91895886 1.31275266 +H 18.84900682 24.04652995 20.35018981 -0.41808035 -0.35421672 0.88733528 +H 19.00197604 19.55517893 26.31083987 -0.05767075 0.80788373 -0.48366581 +H 16.73969995 19.55415588 27.16091000 0.46170317 1.02064835 -0.61745844 +H 14.12792987 20.91794008 26.91314988 0.30395713 -0.30653678 -0.07188508 +H 12.87571018 22.23515999 25.36180982 -0.00698983 0.41707235 0.50281492 +H 12.91236014 24.44691987 23.48377015 -1.28806479 -0.29982233 0.30283152 +H 14.11534987 25.18131014 21.67315006 0.93688945 -0.05320805 0.40464533 +H 20.23521985 16.89851017 12.50000000 0.10598358 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18.27609408 -0.25271349 0.45450859 0.83453608 +C 20.58989994 14.13400014 16.49725996 -0.30859158 2.23911652 -1.39207129 +C 20.24842990 14.43508014 15.04313985 -0.96517524 -0.81251356 2.05712240 +C 20.90587012 15.65582005 14.65190986 -1.11684373 0.35405721 2.67902540 +C 21.49949996 18.40839990 14.92017988 -0.84003516 -1.11780794 0.02657406 +C 20.60530015 17.95282002 13.91628010 1.07873158 -0.86570814 1.57955466 +C 20.12834981 16.58490001 13.92266016 1.92739306 -0.25318383 -1.26722674 +C 19.05380408 16.03438994 13.16507014 -0.46070406 -1.28029882 0.37542187 +C 18.48292009 14.75829014 13.35561984 0.79891078 0.69888446 1.60640095 +C 18.95463101 14.02102009 14.57182995 1.19657883 0.22191407 -1.39581783 +C 20.70256000 14.85016982 19.25064897 -1.05191919 0.92027097 0.89493358 +C 19.71586005 13.94296015 18.78702199 0.95475472 -0.75722415 -0.19287105 +C 19.67382002 13.52437996 17.38668005 0.38964327 1.12936217 -0.34731641 +C 18.54399697 12.96557000 16.71316998 -1.02544179 -1.15500745 1.62782439 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0.14879219 0.56694010 +C 17.49871118 22.36308017 17.16997001 0.47249585 -0.62514025 -1.67738298 +C 18.20625484 21.37094999 16.29867989 -0.25324970 0.54438557 1.19079108 +C 17.26719986 20.91113999 15.30268988 0.39644578 -1.30508158 0.21843826 +C 15.99317004 21.54333017 15.52357012 -1.16653393 0.45173886 0.64107117 +C 16.13891003 22.47160990 16.65754983 0.44221429 0.09672251 0.92580129 +C 15.13424003 22.70371014 17.64609019 0.12832466 -0.27427519 -3.69471661 +C 15.40389017 22.79763985 19.00329611 0.95348078 0.88740020 1.03289351 +C 16.71907982 22.74721018 19.49510084 1.05206137 -0.62143248 -1.62178724 +C 17.05292998 21.98503008 20.65337999 -0.36768495 0.23724479 0.46515678 +C 16.02848005 21.38910995 21.36474018 -2.92911342 -0.46247730 0.00742055 +C 16.13025996 20.05954685 21.94680002 -0.15467064 0.27487234 -0.17633009 +C 17.32093993 19.38880795 21.68170019 -0.48650173 -0.05048355 0.90148441 +C 17.23883982 17.97394993 21.38523010 1.91156900 0.96992573 -0.27080494 +C 16.02973984 17.35609008 21.22384986 -0.46593686 -1.22650384 0.27388903 +C 15.90752015 16.42154016 20.12497997 -2.43195639 0.01723528 1.24852479 +C 16.88902008 16.08065010 19.25873303 1.68826603 0.03497927 -0.42505635 +C 16.64347008 15.94966009 17.83037892 0.45107678 -0.65829763 0.06839378 +C 15.37330006 16.03662987 17.33512006 -2.26622937 1.21392099 0.55968225 +C 14.24838992 16.29473999 18.32552889 0.50713926 0.49145311 -0.70053829 +C 14.54487009 16.54814008 19.66372392 -0.59691167 -0.80878970 0.30454420 +C 13.82011998 17.52556015 20.51169004 1.02213282 -1.68872109 -0.45273037 +C 14.73664986 17.98305005 21.50472991 1.89108845 1.41780507 0.44761962 +C 14.82134998 19.36540205 21.89917016 -0.17849648 -0.45466986 -1.61534310 +C 13.91000000 20.24256314 21.16342018 0.31861144 0.77253965 -0.07130409 +C 14.59530004 21.49369995 20.85745996 0.88951482 0.37613791 0.17823243 +C 14.28984007 22.23923998 19.67956689 -0.13888380 -1.48350624 2.56168398 +C 13.29435012 21.72967010 18.74335363 1.12673189 0.32823849 0.16921910 +C 13.87818991 22.03869017 17.44615017 -1.25018003 -1.03536182 -1.42483272 +C 13.66741995 21.14020008 16.34921982 0.50153065 -0.06205048 1.24146584 +C 14.75727018 20.83159009 15.39986003 0.17268935 2.88783966 1.21571655 +C 14.75550012 19.46422056 15.14760010 0.29197486 -0.69589894 -0.81539311 +C 13.69673016 18.85919302 15.92806005 -0.07388298 -1.74582245 -0.69023033 +C 13.01266016 19.84184714 16.67673992 0.53691220 1.67872874 -1.68602750 +C 12.50000012 19.55506448 17.90818884 -0.46802966 -0.15042622 1.84340116 +C 12.68685009 20.50488190 19.00013991 -0.03584965 0.16272516 -0.09270482 +C 13.00450990 19.75051489 20.19955014 -0.45990218 1.39068692 0.84287052 +C 12.93043017 18.37129011 19.90799016 -0.83500666 -0.11796935 -1.20620990 +C 12.62695017 18.24623002 18.48912693 1.13120262 -2.31394559 -1.66228696 +C 13.28658990 17.18078983 17.68360004 -0.73580317 1.59010495 1.82622392 +C 13.83483982 17.52896013 16.41051001 -1.66882165 2.16041312 -0.56140509 +C 15.06022986 16.91437981 16.17284010 1.20030927 -2.39768566 0.63545765 +C 16.07971018 17.51581019 15.46899988 2.01706438 -0.51482789 -0.28314674 +C 15.97768016 18.84312684 14.86850987 0.48608617 -0.94825762 0.92533177 +C 17.29881011 19.52640420 15.00309990 -1.73169602 -1.22953180 -0.02413310 +C 18.17904000 18.54085110 15.67427987 -0.89518502 0.64396924 -0.43368804 +C 17.47105603 17.27292000 15.93369984 -0.17977490 1.08690760 -0.05997603 +C 17.76419391 16.51056996 17.10731004 -1.40724640 0.61692399 -1.30908838 +40 +Lattice="6.50846978 0.0 0.0 0.0 8.23153764 -3.23524451 0.0 0.01489629 10.84963842" Properties=species:S:1:pos:R:3:forces:R:3 energy=-280.54242503 dataset=MPtrj index=0 pbc="T T T" +O 1.62711347 7.84668599 3.25547966 0.00000000 -0.22741619 -0.04847102 +O 4.88135045 0.39975025 4.35891888 0.00000000 0.22741619 0.04847102 +O 1.62711347 6.51459870 -0.58397710 0.00000000 0.04901652 -0.11598284 +O 4.88135045 1.73183753 8.19836554 0.00000000 -0.04901652 0.11598284 +O 3.46047886 2.27025643 5.93272614 0.13108123 0.07428773 -0.07699446 +O 0.20624189 5.97617001 1.68167234 0.13108123 -0.07428773 0.07699446 +O 3.04798506 5.97617001 1.68167234 -0.13108123 -0.07428773 0.07699446 +O 6.30222204 2.27025643 5.93272614 -0.13108123 0.07428773 -0.07699446 +O 0.39708962 6.44916958 5.00576669 -0.04831570 -0.12329014 -0.08942878 +O 3.65132659 1.79726667 2.60863184 -0.04831570 0.12329014 0.08942878 +O 6.11138433 1.79726667 2.60863184 0.04831570 0.12329014 0.08942878 +O 2.85714736 6.44916958 5.00576669 0.04831570 -0.12329014 -0.08942878 +O 4.88135045 5.04138195 -1.43511008 0.00000000 -0.09778079 0.03738430 +O 1.62711347 3.20505438 9.04950847 0.00000000 0.09778079 -0.03738430 +O 4.88135045 7.91795015 -1.28078131 0.00000000 0.03553133 0.07032454 +O 1.62711347 0.32848608 8.89516976 0.00000000 -0.03553133 -0.07032454 +O 2.85323609 6.46879246 8.04851398 -0.05884876 -0.00980065 0.09959591 +O 6.10747306 1.77763397 -0.43412559 -0.05884876 0.00980065 -0.09959591 +O 3.65523785 1.77763397 -0.43412559 0.05884876 0.00980065 -0.09959591 +O 0.40100088 6.46879246 8.04851398 0.05884876 -0.00980065 0.09959591 +O 1.62711347 0.55363801 3.99141995 0.00000000 0.02469817 -0.14041251 +O 1.62711347 2.84872477 1.07459983 0.00000000 0.15496762 0.06475100 +O 4.88135045 7.91473087 6.48810894 0.00000000 -0.14735943 -0.01353785 +O 1.62711347 0.33170528 1.12627954 0.00000000 0.14735943 0.01353785 +O 4.88135045 4.88195551 3.84528598 0.00000000 0.02728137 0.07758450 +O 1.62711347 3.36448064 3.76910239 0.00000000 -0.02728137 -0.07758450 +O 4.88135045 7.69279822 3.62296850 0.00000000 -0.02469817 0.14041251 +O 4.88135045 5.39771146 6.53978862 0.00000000 -0.15496762 -0.06475100 +P 4.88135045 1.22128047 9.65672636 0.00000000 0.29665731 -0.01774278 +P 1.62711347 7.02514589 -2.04232785 0.00000000 -0.29665731 0.01774278 +P 4.88135045 0.89647079 2.88832686 0.00000000 0.00057814 0.13212174 +P 1.62711347 7.34996554 4.72607165 0.00000000 -0.00057814 -0.13212174 +K 1.62711347 4.21596630 6.43479032 0.00000000 0.02399441 0.05910744 +K 4.88135045 4.03046994 1.17960811 0.00000000 -0.02399441 -0.05910744 +Mo 1.62711347 6.91937530 1.41173174 0.00000000 0.31792563 -0.23091925 +Mo 4.88135045 1.32706093 6.20265671 0.00000000 -0.31792563 0.23091925 +Mo 1.62711347 1.98858204 2.75115718 0.00000000 -0.10043787 0.11806113 +Mo 4.88135045 6.25785418 4.86323127 0.00000000 0.10043787 -0.11806113 +Mo 1.62711347 1.90425862 -0.68102315 0.00000000 -0.03800293 0.04084552 +Mo 4.88135045 6.34217762 8.29542157 0.00000000 0.03800293 -0.04084552 8 -Lattice="6.3917218032 0.042773098 0.0021732646 -1.9262824019 6.0828600419 -0.0010029263 0.0020559113 -0.0004345687 5.7374784623" Properties=species:S:1:pos:R:3 material_id=wbm-2-38927 energy=-27.715 dataset=MatBench pbc="T T T" -Rb 5.64670882 1.95685220 4.30619368 -Rb -1.17363317 4.16447449 1.43188235 -Rb 4.33293064 0.17052107 1.43619761 -Rb 0.13708453 5.95648829 4.30365631 -P 1.15650308 1.58510488 1.43457982 -P 3.31299288 4.53625128 4.30270224 -Pd 2.22845365 3.06439936 2.86962886 -Pd 2.22791286 3.06692003 0.00101511 +Lattice="5.23875017 0.0 0.0 0.0 5.42726535 -1.20695376 0.0 -0.02048965 5.55981356" Properties=species:S:1:pos:R:3:forces:R:3 energy=-27.25804153 dataset=MPtrj index=1 pbc="T T T" +Na 1.30968754 3.71120221 -0.64941215 0.00000000 -0.00910235 -0.00395976 +Na 3.92906263 1.69557349 5.00227195 0.00000000 0.00910235 0.00395976 +Na 1.30968754 0.15784496 3.76428519 0.00000000 -0.00581169 -0.00804716 +Na 3.92906263 5.24893074 0.58857461 0.00000000 0.00581169 0.00804716 +P 3.92906263 4.12114825 3.31783331 0.00000000 -0.00067473 -0.00054321 +P 1.30968754 1.28562745 1.03502649 0.00000000 0.00067473 0.00054321 +Cu 2.61937509 2.70338785 2.17642990 0.00000000 0.00000000 0.00000000 +Cu 0.00000000 2.70338785 2.17642990 0.00000000 0.00000000 0.00000000 +4 +Lattice="3.761904 0.0 0.0 0.0 3.761904 0.0 0.0 0.0 3.761904" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.70398031 dataset=MPtrj index=2 pbc="T T T" +Al 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 1.88095200 1.88095200 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 1.88095200 0.00000000 1.88095200 0.00000000 0.00000000 0.00000000 +Cu 0.00000000 1.88095200 1.88095200 0.00000000 0.00000000 0.00000000 5 -Lattice="3.4204843891 -8.71993e-05 -1.2978101474 -0.4925152922 3.3855972194 -1.2978690705 -0.0483350655 -0.0559511714 5.0287526936" Properties=species:S:1:pos:R:3 material_id=wbm-5-15974 energy=-34.996 dataset=MatBench pbc="T T T" -Fe 0.46217507 2.51057937 1.21686495 -Fe 2.41832104 0.81778965 1.21537029 -Ni 2.92625688 3.38740412 -2.59469665 -P 1.80886411 2.09168936 -0.38924462 -P 1.07153817 1.23707055 2.82223640 -7 -Lattice="2.9798817135 0.0002182627 -0.8289686137000001 -0.4166938331 5.040204131 -1.4998646512 -0.1232149027 0.42515928540000003 5.3295702324" Properties=species:S:1:pos:R:3 material_id=wbm-2-7515 energy=-75.501 dataset=MatBench pbc="T T T" -Ta 0.98288380 1.01314394 3.53297305 -Ta 1.45640330 4.45342231 -0.53215787 -Mo 0.22387339 1.94224756 0.80322623 -Mo 2.21650050 3.52147134 2.19737047 -C -0.00027126 -0.00005663 -0.00017938 -C 0.37027526 4.00573189 1.33018574 -C 2.07025395 1.46078465 1.67079266 -11 -Lattice="5.4637774213 0.0026674138000000003 -3.1270219824 -1.7837377051 5.1654167151 -3.1253661446 -0.0770757236 -0.1062227013 6.2108486961" Properties=species:S:1:pos:R:3 material_id=wbm-2-46854 energy=-80.411 dataset=MatBench pbc="T T T" -Er -0.00076562 -0.00002242 0.00344240 -Si 1.29374646 4.43885117 -1.91677557 -Si 3.77204339 2.67059289 -1.91839760 -Si 0.44004517 0.62097647 2.94997451 -Si 2.73085677 0.00321192 -1.56516125 -Si 1.70041237 2.39288254 0.80472868 -Si -0.89116010 2.58078204 -1.56197255 -Ru 2.78771854 1.10059535 2.54939374 -Ru 1.47006860 2.06540562 -1.44375976 -Ru 0.12850769 2.99677076 2.55085122 -Ru 2.82040608 3.96144639 -3.74466944 -6 -Lattice="4.1598585875 0.0437758388 1.2558678404 1.8816464375000002 3.2528558633999998 1.4210920793000001 0.1143289447 0.3149471199 6.9410577754" Properties=species:S:1:pos:R:3 material_id=wbm-4-25282 energy=-45.978 dataset=MatBench pbc="T T T" -Ba 3.07579185 1.87720797 4.83867848 -Hf -0.13141347 -0.48999599 -0.11765198 -O 3.84738185 2.66141557 2.11801971 -O 2.34615054 1.14849538 7.57392272 -O 0.72451320 0.58280437 5.21952383 -O 5.52716095 3.24901975 4.41255162 +Lattice="5.914847 0.0 0.0 0.0 5.914847 0.0 0.0 0.0 5.914847" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.85970542 dataset=MPtrj index=3 pbc="T T T" +Yb 0.00000000 2.95742350 2.95742350 -0.00000000 -0.00000000 -0.00000000 +Yb 2.95742350 0.00000000 2.95742350 0.00000000 -0.00000000 -0.00000000 +Yb 2.95742350 2.95742350 0.00000000 -0.00000000 -0.00000000 -0.00000000 +Sn 2.95742350 2.95742350 2.95742350 -0.00000000 0.00000000 -0.00000000 +C 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +12 +Lattice="6.14606121 0.0 -3.17540098 -1.64059079 5.92305076 -3.17540098 0.01108833 0.01457712 7.55708323" Properties=species:S:1:pos:R:3:forces:R:3 energy=-56.20094242 dataset=MPtrj index=4 pbc="T T T" +Mg 2.25273521 2.96152538 -3.17540098 0.00000000 0.00000000 0.00000000 +Mg 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ru 3.38464698 4.44957663 -0.98455986 0.00000000 0.00000000 0.00000000 +Ru 1.13191177 1.48805125 2.19084112 0.00000000 0.00000000 0.00000000 +Sn 2.02024933 4.19341239 1.57639125 -0.04854974 -0.13944269 -0.16449349 +Sn -0.74059114 3.06630742 3.76834289 -0.06390370 -0.08401006 -0.19421142 +Sn 4.01008664 1.23188701 2.55984059 -0.10606948 -0.13944269 -0.13477555 +Sn 0.50647211 4.70574087 -1.35355932 0.10606948 0.13944269 0.13477555 +Sn 5.25714989 2.87132046 -2.56206162 0.06390370 0.08401006 0.19421142 +Sn 2.49630942 1.74421549 -0.37010998 0.04854974 0.13944269 0.16449349 +Sn 3.26731258 5.83284584 -3.54551096 0.12142343 0.08401006 0.16449349 +Sn 1.24924617 0.10478204 4.75179223 -0.12142343 -0.08401006 -0.16449349 +16 +Lattice="5.63846698 0.0 0.0 0.0 5.8528962 0.0 0.0 0.0 11.44945106" Properties=species:S:1:pos:R:3:forces:R:3 energy=-73.42771032 dataset=MPtrj index=5 pbc="T T T" +Al 2.81923349 5.45636067 2.86236276 0.00000000 0.06887911 0.00000000 +Al 0.00000000 0.39653553 8.58708829 0.00000000 -0.06887911 0.00000000 +Al 2.81923349 0.39653553 8.58708829 0.00000000 -0.06887911 0.00000000 +Al 0.00000000 5.45636067 2.86236276 0.00000000 0.06887911 0.00000000 +Al 1.40961674 1.96054704 6.87820471 0.00000000 0.14589272 -0.16441664 +Al 4.22885023 3.89234916 4.57124635 0.00000000 -0.14589272 0.16441664 +Al 4.22885023 1.96054704 10.29597188 0.00000000 0.14589272 0.16441664 +Al 1.40961674 3.89234916 1.15347918 0.00000000 -0.14589272 -0.16441664 +Dy 1.40961674 3.50481661 9.54140760 0.00000000 0.04255010 0.00413909 +Dy 4.22885023 2.34807959 1.90804346 0.00000000 -0.04255010 -0.00413909 +Dy 4.22885023 3.50481661 7.63276899 0.00000000 0.04255010 -0.00413909 +Dy 1.40961674 2.34807959 3.81668207 0.00000000 -0.04255010 0.00413909 +Dy 1.40961674 4.90462927 5.89494555 0.00000000 -0.04555401 0.04573667 +Dy 4.22885023 0.94826693 5.55450551 0.00000000 0.04555401 -0.04573667 +Dy 4.22885023 4.90462927 11.27923104 0.00000000 -0.04555401 -0.04573667 +Dy 1.40961674 0.94826693 0.17022002 0.00000000 0.04555401 0.04573667 10 -Lattice="5.7843246662 0.0543072704 -0.8710091666 -0.545813349 5.8452479656000005 -3.366201613 0.1208849374 -0.0206819794 6.7609070474" Properties=species:S:1:pos:R:3 material_id=wbm-3-64549 energy=-63.299 dataset=MatBench pbc="T T T" -Ba 1.14390218 3.83783456 -0.32117970 -Ba 4.28216114 2.04505873 2.80442223 -Nb 2.22700433 5.83041195 -3.77441810 -Nb 5.67085765 0.08970617 -0.84815069 -S 1.71179052 0.99497050 1.48909307 -S 4.33560292 2.05698287 -0.63174498 -S 3.70211329 4.88068808 1.04041466 -S 4.10191282 4.91894999 -2.28316854 -S 1.05085283 3.81798226 3.13480396 -S 1.34174222 0.96961963 4.81203558 -9 -Lattice="4.0726299363 8.01129e-05 -0.0007342464000000001 0.0007206281 6.4569120513 -3.7299717799 -0.0012811157 -0.0062756721 7.4490785967" Properties=species:S:1:pos:R:3 material_id=wbm-4-13309 energy=-41.475 dataset=MatBench pbc="T T T" -Tm 0.00306583 0.00126181 4.59139676 -Tm 0.00395819 3.97029237 -2.29526277 -Tm 0.00360478 2.48695179 1.42558194 -Ga 2.02980309 4.93410774 2.84783875 -Ga 2.03245644 1.51661377 -0.87466367 -Ga 2.03152118 -0.00551393 1.74977364 -Sn 2.04060647 2.14482593 3.71455909 -Sn 2.04158102 4.30684465 -0.00837935 -Pd -0.00670363 -0.00327473 0.00464047 -6 -Lattice="4.1973951263 -0.0001081366 -0.0004034779 -0.0003492494 4.3951540197 2.5380613001 -0.0004775734 0.0004297443 5.0749698994" Properties=species:S:1:pos:R:3 material_id=wbm-5-14744 energy=-28.182 dataset=MatBench pbc="T T T" -Sm 0.00360536 0.00005059 -0.00151435 -Ni 2.09791794 2.19682642 1.26840539 -Ni 2.09742197 -0.00038669 2.53725860 -Ni 2.09752446 2.19714752 3.80594247 -Ag -0.00112928 2.93139953 5.07625443 -Ag -0.00090140 1.46596797 2.53911064 -6 -Lattice="4.568005877 0.0002132872 2.6373615629 1.5229397652 4.3069324462 2.6372402275 0.0002025571 -5.3732000000000005e-06 5.2743722784" Properties=species:S:1:pos:R:3 material_id=wbm-1-1090 energy=-35.263 dataset=MatBench pbc="T T T" -Zr 3.04367247 3.76841769 7.91307504 -Zr 3.04580142 0.53927188 2.63881100 -Al 3.04595055 2.15335716 5.27427603 -Al -0.00000470 0.00037098 2.63668128 -Al 0.76239269 2.15270491 3.95523760 -Al 0.76205219 2.15351498 1.31699268 -8 -Lattice="3.4064183892 -0.0003681654 0.0004427802 -0.000710315 4.3116759149 -1.5165841013999999 0.0008873023000000001 0.055145346500000005 6.5742464721000005" Properties=species:S:1:pos:R:3 material_id=wbm-1-46458 energy=-65.408 dataset=MatBench pbc="T T T" -V 2.55485091 3.37511930 2.62769347 -V 0.85156986 0.99225352 2.43123090 -V 2.55376492 1.18441708 0.03476075 -V 0.85180713 3.18225849 5.02284968 -Co 2.55633093 1.60772906 4.06950575 -Co 0.85157529 2.75702363 0.98696279 -P 2.55414342 3.71558794 0.08409226 -P 0.85233904 0.65142334 4.97532497 +Lattice="-4.38328642 -4.38328642 0.0 -4.38328642 0.0 -4.38328642 -0.0 -4.38328642 -4.38328642" Properties=species:S:1:pos:R:3:forces:R:3 energy=-75.08111102 dataset=MPtrj index=6 pbc="T T T" +K -6.57492963 -6.57492963 -6.57492963 -0.00000000 -0.00000000 0.00000000 +K -2.19164321 -2.19164321 -2.19164321 -0.00000000 -0.00000000 0.00000000 +Ta -4.38328642 -4.38328642 -4.38328642 -0.00000000 -0.00000000 0.00000000 +Nb 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 +O -6.48543511 -4.38328642 -4.38328642 -1.17087567 -0.00000000 0.00000000 +O -2.28113773 -4.38328642 -4.38328642 1.17087567 -0.00000000 0.00000000 +O -4.38328642 -6.48543511 -4.38328642 -0.00000000 -1.17087567 0.00000000 +O -4.38328642 -2.28113773 -4.38328642 -0.00000000 1.17087567 0.00000000 +O -4.38328642 -4.38328642 -6.48543511 -0.00000000 -0.00000000 -1.17087567 +O -4.38328642 -4.38328642 -2.28113773 -0.00000000 -0.00000000 1.17087567 +15 +Lattice="5.58343 0.0 0.0 -0.144639 5.672179 0.0 -2.711399 -2.774634 4.199961" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.38529423 dataset=MPtrj index=7 pbc="T T T" +Li -0.07231950 2.83608950 0.00000000 0.00000000 0.00000000 0.00000000 +Li 2.79171500 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 +Li 1.43601550 -1.38731700 2.09998050 0.00000000 0.00000000 0.00000000 +Ni 2.71939550 2.83608950 0.00000000 -0.00000000 0.00000000 0.00000000 +Ni 1.36369600 1.44877250 2.09998050 -0.00000000 0.00000000 -0.00000000 +Ni 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 +Ni -1.42801900 1.44877250 2.09998050 -0.00000000 0.00000000 0.00000000 +O 4.09928530 1.48043046 0.20062374 0.33412418 -0.32504669 -0.00294009 +O 2.74547434 2.70639900 2.13192540 -0.03063355 0.05984097 0.28231767 +O 1.41036084 1.48543876 0.23568921 -0.45269523 -0.46545150 -0.01944936 +O -0.01552193 2.71168463 2.09736812 -0.04146283 0.07916243 -0.02063362 +O 2.74291393 0.18586037 2.10259288 0.04146283 -0.07916243 0.02063362 +O 1.31703116 1.41210624 3.96427179 0.45269523 0.46545150 0.01944936 +O -0.01808234 0.19114600 2.06803560 0.03063355 -0.05984097 -0.28231767 +O -1.37189330 1.41711454 3.99933726 -0.33412418 0.32504669 0.00294009 +36 +Lattice="0.79808787 -4.19742958 5.45148486 4.3419193 -1.44708749 -5.51173035 5.85220742 4.19507604 5.43643556" Properties=species:S:1:pos:R:3:forces:R:3 energy=-167.57472941 dataset=MPtrj index=8 pbc="T T T" +Na 6.78492617 -2.83825084 2.67048579 -0.00216227 -0.00332217 -0.00284414 +Na 9.31299216 1.35957236 2.66374428 0.00020259 0.00385001 -0.00429587 +Na 4.18764864 1.41133022 2.72662265 -0.00797317 0.00125828 -0.00546978 +Na 1.65970863 -2.78481541 2.73331652 -0.00849938 -0.00026613 -0.00748038 +Na 6.77021576 2.75396548 2.66799585 0.00796507 -0.00218465 -0.00222641 +Na 4.24396891 -1.44240718 2.67638764 0.00946032 -0.00205219 -0.00082148 +Ni 5.12434495 -2.83733692 -0.05216113 -0.03238046 0.02469235 0.02148882 +Ni 7.65076353 1.35922780 -0.05930253 -0.01913908 0.01600357 0.02633866 +Ni 0.82138755 -4.18333197 5.43532685 0.04576530 -0.04329485 0.02875909 +Ni 3.34657924 0.00921847 5.42932597 0.03722012 -0.02772095 0.01463670 +Ni 5.08137815 -0.04345340 -0.02570731 -0.01864906 0.01929876 -0.03825084 +Ni 8.40895305 -0.04133157 5.41648776 -0.03722460 0.03342566 -0.00363727 +Ni 3.35666993 -2.81760287 5.40558275 0.12246212 0.02344837 0.07000976 +Ni 5.88476536 1.37996728 5.39853078 0.11904992 0.02877625 0.09757437 +Ni 5.87107068 -1.41192717 5.44622238 -0.10674755 -0.03907384 -0.04595346 +Ni 2.54621675 -1.40940025 0.00364758 -0.09038046 -0.03546768 -0.04692668 +O 1.83867691 -0.00978803 -1.05398410 -0.01831725 -0.02098604 -0.05161010 +O 5.16643078 -0.00966706 4.39042830 -0.01794839 -0.02305223 -0.05431988 +O 3.26718794 -0.02021861 1.01215607 0.00897223 0.02502735 0.04089739 +O 6.58970674 -0.02264141 6.45562981 0.01248783 0.02411398 0.03636199 +O 4.18311424 -1.42987621 6.39848146 0.00550883 0.00908152 0.00943516 +O 0.85653601 -1.42829064 0.95574777 0.00939474 0.01706472 0.00496693 +O 5.04685728 -2.79886532 4.45382062 -0.01775335 -0.01506176 -0.01570466 +O 7.57251631 1.39787937 4.44767024 -0.00907267 -0.00883861 -0.02200467 +O 5.15697827 2.78145376 4.38285606 -0.03110616 0.01121695 -0.05903165 +O 2.62854025 -1.42068103 4.38607725 -0.02987887 0.00869997 -0.05096503 +O 5.80085138 1.38364928 1.01146245 0.02765079 -0.00614099 0.04747311 +O 3.27524298 -2.80650169 1.02350754 0.02568916 -0.01121180 0.03835779 +O 6.08373341 -4.23107312 0.86415118 0.00498825 -0.00656234 0.00308156 +O 8.61341026 -0.03222308 0.85713522 0.00859150 -0.00388540 0.00324383 +O 7.48440139 -1.44682050 4.47705572 -0.00407526 0.00260858 -0.01596076 +O 4.16179245 -1.44320678 -0.96639823 -0.00303133 0.00454275 -0.00776052 +O 6.90007531 -0.03125723 -1.08876710 -0.01528637 -0.00854050 -0.02549208 +O 10.22471838 -0.02665344 4.35438514 -0.02051970 -0.01128748 -0.03013177 +O 8.39983634 2.74947193 0.97108241 0.01976091 0.00878605 0.02278209 +O 5.87341349 -1.45238084 0.97923838 0.02497572 0.00705451 0.02548019 +22 +Lattice="5.12051669 -5.78e-06 0.06459199 -7.31e-06 6.4215465 2.016e-05 0.18077933 2.705e-05 8.76563873" Properties=species:S:1:pos:R:3:forces:R:3 energy=-155.43141286 dataset=MPtrj index=9 pbc="T T T" +Li 1.16955830 6.26693921 1.81867191 -0.00082535 0.06283782 -0.08957287 +Li 4.13171384 3.05616485 7.01160027 0.00129921 0.06211018 0.08971825 +C 3.70468099 4.80835054 0.63770105 0.36860449 -0.18211623 -1.15819808 +C 1.59659202 1.59760857 8.19253250 -0.36769462 -0.18235924 1.15938485 +O 4.12940912 2.86103529 2.91681079 0.00288803 0.91904440 -0.50756443 +O 4.91185077 4.86248882 1.18004725 0.00499267 0.01879444 0.24309154 +O 2.51244198 1.71653408 7.25969856 0.89866121 0.07743571 -0.22425334 +O 2.78881200 4.92727904 1.57054671 -0.89816016 0.07723191 0.22374648 +O 1.06629443 3.64471132 5.87504376 -0.05284069 -0.83925578 0.45355783 +O 0.74811825 4.91897886 3.66920957 0.09346742 0.02561386 0.18323318 +O 1.17188772 6.07183197 5.91342463 -0.00183176 0.91969766 0.50660994 +O 0.38946412 1.65175202 7.65018314 -0.00434606 0.01896166 -0.24417287 +O 4.23500613 0.43394577 2.95518078 0.05377882 -0.83810417 -0.45393546 +O 2.30620895 1.58399766 4.18611645 -0.58690657 -0.02437318 -0.03303507 +O 3.66695373 4.62142327 8.19156288 0.09566627 -0.04378376 0.64130913 +O 1.63433091 1.41062698 0.63867910 -0.09545598 -0.04369480 -0.64293577 +O 2.99507654 4.79477352 4.64414731 0.58758335 -0.02443714 0.03387612 +O 4.55319047 1.70820163 5.16103327 -0.09213249 0.02560070 -0.18335636 +P 3.79969768 1.64917363 3.78744792 0.12298382 0.01633282 1.24385635 +P 1.50157155 4.85996336 5.04285373 -0.12271301 0.01672005 -1.24285890 +Mn 4.09052044 4.82702821 3.02169039 0.04465471 -0.03394764 0.51425485 +Mn 1.21079385 1.61630359 5.80858612 -0.05167332 -0.02830928 -0.51275535 11 -Lattice="3.5102676665 -0.0004351819 0.0007434405 -0.0011289194 7.76396269 -0.4821472721 0.0021194774 0.0716020851 9.610265487" Properties=species:S:1:pos:R:3 material_id=wbm-4-38601 energy=-59.378 dataset=MatBench pbc="T T T" -Y 1.75836738 1.64854845 4.08286321 -Y 1.75563717 6.30787117 1.09553605 -Y 1.75594111 6.19434570 5.04109184 -Y 1.75639301 1.51864798 8.03705682 -Tl 0.00039694 3.58485152 6.17130337 -Tl 0.00085711 6.61430539 7.88458437 -Tl -0.00346230 3.87959398 -0.23513154 -Tl 0.00383108 1.20769733 1.23362275 -Tl -0.00312027 4.25832877 2.96109771 -Ru 0.00086287 7.21050102 3.01720689 -Ru -0.00078042 0.63424356 6.11177285 -4 -Lattice="4.0060264358 0.0002757149 -0.00025431790000000003 0.0002757209 4.0068287464 -0.0005818612 -0.0002543212 -0.0005818581 4.0064828324" Properties=species:S:1:pos:R:3 material_id=wbm-1-60533 energy=-13.404 dataset=MatBench pbc="T T T" -Zr -0.00032706 0.00000326 0.00049914 -Zn 0.00121013 2.00280140 2.00254740 -Zn 2.00261711 2.00277801 -0.00021253 -Zn 2.00254765 0.00093993 2.00281265 -6 -Lattice="3.4029842643 -0.00027001600000000004 -0.0006983799 -0.0002699974 3.4023811568 7.33706e-05 -0.0021078169 0.0002218041 10.1314939243" Properties=species:S:1:pos:R:3 material_id=wbm-1-53010 energy=-50.45 dataset=MatBench pbc="T T T" -Nb 0.85022022 0.84935247 7.70992051 -Nb 2.55070737 2.54953358 2.42302846 -Nb 2.54896204 2.55530933 9.39893713 -Nb 0.85102125 0.85337126 0.73156104 -Se 2.55166245 2.55026801 6.66815343 -Se 0.84924605 0.84916422 3.46100616 +Lattice="4.90916881 0.00629015 -2.05397233 -0.85097485 4.8339821 -2.05328789 -0.01983251 -0.0226823 6.85928057" Properties=species:S:1:pos:R:3:forces:R:3 energy=-50.51908485 dataset=MPtrj index=10 pbc="T T T" +Tb 4.03724923 4.81642240 2.74962423 0.01072543 0.01100782 0.02447607 +Cd 2.74151401 3.26975836 -0.35068797 -0.02466097 -0.02407838 -0.05202218 +Cd 1.29802245 1.54879544 3.10349585 0.01786026 0.02150398 0.05106351 +F -0.45554249 3.15324781 3.12070133 0.01278231 -0.03080711 0.00424465 +F 4.05815104 4.71984602 -1.70936485 -0.02113746 -0.00343728 0.02007082 +F 1.37311495 1.75981513 0.88740800 0.02548213 0.00949833 -0.01134471 +F 3.10031233 0.00266961 3.20533117 -0.01831918 0.02671468 -0.01291538 +F 2.80105447 3.09228925 3.32836042 -0.04615779 -0.06408060 -0.02644620 +F 3.45961088 1.52252305 -1.40253472 -0.02018942 0.05089231 0.04715592 +F 1.06896991 3.87896608 -1.57850279 0.06085138 -0.00543536 0.04416604 +F 0.74771192 1.14120655 5.15829150 0.00276330 0.00822161 -0.08844852 8 -Lattice="6.0494173594 -0.0009069688 2.69878401 -1.2068917019 5.9262602514000005 2.6995624020999998 -0.0014438807 -0.0006994543000000001 8.124748241" Properties=species:S:1:pos:R:3 material_id=wbm-5-21314 energy=-31.363 dataset=MatBench pbc="T T T" -Sr -0.58652557 2.98463866 9.43120083 -Sr 1.79941630 5.90430240 4.08765312 -Sr 3.62690677 4.44481194 8.11385847 -Sr 1.21043013 1.47742478 5.41440898 -Bi 4.23948934 1.48645708 6.75879860 -Te -1.20751835 5.92428174 2.70127646 -Te 2.42129399 2.96211581 2.70217915 -Te 0.60596933 4.44244959 6.75903315 +Lattice="-7.77025085 -0.7280225 0.00014113 -0.34575318 3.39497094 -0.00045967 0.00011367 -0.00034113 -4.50180656" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.92815624 dataset=MPtrj index=11 pbc="T T T" +Li -0.96943329 -0.03692646 -1.13483727 -0.01688905 -0.11307926 0.02676075 +Li -7.14648867 2.70351986 -3.38557173 0.01001307 0.11057450 0.02569823 +Co -3.13770762 2.30115053 -3.37462392 0.00205203 -0.02255328 -0.01088824 +Co -4.97848042 0.36547209 -1.12344725 0.02216583 0.02332509 -0.01054846 +S -1.44286986 0.75546213 -3.37720938 0.02073359 -0.01099843 -0.02183966 +S -3.70938893 2.22601280 -1.12556520 0.04587389 -0.00389618 0.00636844 +S -4.40634836 0.44057879 -3.37620453 -0.04526916 0.00667580 0.00617075 +S -6.67284391 1.91115837 -1.12623025 -0.03868019 0.00995174 -0.02172181 12 -Lattice="4.8954885851 0.0509229765 -1.7449164972 -2.0466228429 4.4471136565 -1.744618058 -0.0158920599 -0.0247082359 5.7580448965" Properties=species:S:1:pos:R:3 material_id=wbm-2-5943 energy=-86.387 dataset=MatBench pbc="T T T" -Co 4.50877105 0.55491525 -0.56878327 -Co 2.12047328 0.62013184 0.46581312 -Co 3.77222766 1.00331172 2.30791226 -Co 2.80677353 3.31992773 1.60135800 -B -1.78449623 4.20645797 1.50271696 -B 2.83890712 1.29645977 -1.37694141 -B 0.92925665 2.12135552 1.03086115 -B -0.22197594 2.83482911 3.90935591 -Rh -0.89325563 2.86133995 0.06339501 -Rh 1.22405814 1.50298769 2.94360934 -Rh 1.60391707 2.96308254 -0.66897488 -Rh 0.25045050 3.80346734 2.20812963 -8 -Lattice="3.9312569071 -0.0027433767000000003 0.0009280802 -1.9631370522 4.6499461183 0.0016232076 0.0019220980000000001 0.0036560570000000003 7.2395242228" Properties=species:S:1:pos:R:3 material_id=wbm-5-11921 energy=-37.571 dataset=MatBench pbc="T T T" -Mg 0.00066838 0.57494094 5.42748099 -Mg 1.96824377 4.07735527 1.81078298 -Al 0.00338617 3.29488043 6.84634644 -Al 1.96656921 1.35373325 0.39677774 -Al 1.96698138 1.35578306 3.22695157 -Al 0.00300462 3.29656098 4.01600835 -Rh 1.96901411 2.56409221 5.43235907 -Rh 0.00230012 2.08608904 1.81159491 -5 -Lattice="3.8350415788000003 3.28288e-05 -0.0008109843 -1.9174923882 3.3190396989 0.0007227683 -0.0013122230000000002 0.00059379 6.2992146976" Properties=species:S:1:pos:R:3 material_id=wbm-1-44948 energy=-27.194 dataset=MatBench pbc="T T T" -Er -0.00077281 -0.00069748 -0.00129893 -Cu 1.91881131 1.10850106 2.29468970 -Cu -0.00120615 2.21260017 4.00428494 -P 0.00011845 2.21257095 1.65953901 -P 1.91552312 1.10635793 4.64103822 -3 -Lattice="3.991922076 -6.58474e-05 2.3043189783 1.3304745785 3.7631622031000003 2.3044992205 -0.0009664118000000001 -0.0004627902 4.6103119904" Properties=species:S:1:pos:R:3 material_id=wbm-3-62179 energy=-19.396 dataset=MatBench pbc="T T T" -Ce -0.00066960 -0.00068268 0.00021758 -Sn 2.66117920 1.88142521 4.60972139 -Rh 1.33056308 0.94123264 2.30440867 +Lattice="4.12204724 0.0 0.0 0.0 7.06316333 0.0 0.0 0.0 7.93553405" Properties=species:S:1:pos:R:3:forces:R:3 energy=-79.4458964 dataset=MPtrj index=12 pbc="T T T" +Mn 3.09153543 2.59544539 4.38169496 0.00000000 -0.03437627 0.03877024 +Mn 1.03051181 0.93613627 0.41392793 0.00000000 0.03437627 0.03877024 +Mn 3.09153543 6.12702706 7.52160612 0.00000000 -0.03437627 -0.03877024 +Mn 1.03051181 4.46771794 3.55383909 0.00000000 0.03437627 -0.03877024 +Ge 1.03051181 1.96785183 3.01107348 0.00000000 -0.13711583 0.02878434 +Ge 3.09153543 1.56372983 6.97884051 0.00000000 0.13711583 0.02878434 +Ge 1.03051181 5.49943350 0.95669354 0.00000000 -0.13711583 -0.02878434 +Ge 3.09153543 5.09531150 4.92446057 0.00000000 0.13711583 -0.02878434 +Dy 1.03051181 3.69320478 6.50535298 0.00000000 -0.03129606 -0.00487488 +Dy 3.09153543 3.36995855 1.43018107 0.00000000 0.03129606 0.00487488 +Dy 1.03051181 0.16162312 5.39794809 0.00000000 -0.03129606 0.00487488 +Dy 3.09153543 6.90154021 2.53758596 0.00000000 0.03129606 -0.00487488 10 -Lattice="3.9426145618 -0.11718607800000001 -0.00046196100000000004 0.0995137093 3.943340399 0.0029208685000000002 0.0039253666 0.001897564 10.8897682638" Properties=species:S:1:pos:R:3 material_id=wbm-3-30306 energy=-66.159 dataset=MatBench pbc="T T T" -Zr 1.03105703 0.96228893 8.36523040 -Zr 3.04875126 2.87001400 2.52858060 -Ge 1.08049313 2.92480033 5.44567863 -Ge 3.05062946 2.87618493 9.33745518 -Ge 3.00086961 0.89449167 5.44582459 -Ge 1.02680188 0.95721688 1.55424536 -Pt 2.99832455 0.90064728 -0.00009836 -Pt 1.02957180 0.95370207 3.92238536 -Pt 3.05345234 2.86447725 6.96947568 -Pt 1.08065754 2.93214656 10.89233888 -4 -Lattice="4.3855355243 0.0008454789000000001 2.5303265558 1.4614558072000001 4.1356984968 2.5324261905 -0.0025940517000000002 0.0007196492 5.0649066996" Properties=species:S:1:pos:R:3 material_id=wbm-3-78989 energy=-19.722 dataset=MatBench pbc="T T T" -Dy 4.38477378 3.10320791 7.59664294 -Zr 1.46124631 1.03375511 2.52932749 -In -0.00059066 -0.00020227 0.00083761 -In 2.92117380 2.06913055 5.06467860 -6 -Lattice="4.2812582098 0.0030266976000000003 0.0011298374 -2.1380075207 3.7049569235 -0.00034678030000000003 0.0017013918 0.0003292617 5.8795065001" Properties=species:S:1:pos:R:3 material_id=wbm-3-41986 energy=-43.394 dataset=MatBench pbc="T T T" -Zr -0.00078745 0.00135989 2.93919608 -Zr -0.00022205 0.00097291 -0.00056810 -Mn 2.14688275 1.23624025 1.46978816 -Mn 0.00060569 2.46959863 4.41256694 -Ga 2.14109998 1.23741398 4.40957976 -Ga 0.00317595 2.47120472 1.46976953 -8 -Lattice="4.2427309936 -0.0005675073000000001 0.0008446176000000001 -2.1218569573 3.6751706023 0.00018260850000000002 0.0016888027000000001 0.0013994285 8.1862823657" Properties=species:S:1:pos:R:3 material_id=wbm-4-2327 energy=-40.303 dataset=MatBench pbc="T T T" -Mn 0.00127485 2.45086166 2.04974529 -Mn 2.12064408 1.22489616 6.14226068 -Al 0.00016704 -0.00053992 -0.00315289 -Al 0.00110965 -0.00032378 4.08972999 -Au 0.00059438 2.45242405 7.45835588 -Au 2.12135789 1.22479799 0.73001053 -Au 2.12305372 1.22618448 3.36447613 -Au 0.00033131 2.45040667 4.82364439 -7 -Lattice="3.863140285 3.9599000000000005e-05 1.0193490127 1.7970240556000001 3.4207459054 1.0194420378 -0.0559384931 -0.0335854514 8.0380483598" Properties=species:S:1:pos:R:3 material_id=wbm-1-35029 energy=-37.412 dataset=MatBench pbc="T T T" -Sr -0.00016964 -0.00034093 0.00007794 -Ni 2.46167286 1.48822011 6.32133712 -Ni 0.77717147 0.47062675 4.87849338 -Ni 3.14160783 1.89816841 3.75875153 -Ni 4.82691180 2.91801046 5.19700086 -As 1.35882904 0.82018400 2.68538582 -As 4.24665418 2.56673136 7.38947159 +Lattice="5.265362 0.0 3.039958 1.755121 4.964231 3.039958 0.0 0.0 6.079916" Properties=species:S:1:pos:R:3:forces:R:3 energy=-74.33881956 dataset=MPtrj index=13 pbc="T T T" +O 5.11091162 3.61396017 6.07991600 0.99964019 0.70685293 0.00000000 +O 2.70990655 3.61396017 7.46613685 -0.49984112 0.70686029 0.86569515 +O 2.70990655 3.61396017 4.69369515 -0.49984112 0.70686029 -0.86569515 +O 1.90957138 1.35027083 6.07991600 -0.99960447 -0.70684845 0.00000000 +Ba 5.26536225 3.72317325 9.11987400 -0.00000750 0.00004189 0.00000000 +O 4.31057645 1.35027083 4.69369515 0.49982902 -0.70685542 -0.86569668 +O 4.31057645 1.35027083 7.46613685 0.49982902 -0.70685542 0.86569668 +Ba 1.75512075 1.24105775 3.03995800 0.00000648 -0.00003479 0.00000000 +Ta 3.51024150 2.48211550 6.07991600 -0.00001972 -0.00003126 0.00000000 +Bi 0.00000000 0.00000000 0.00000000 0.00000922 0.00000994 0.00000000 +24 +Lattice="8.31379768 0.0727129 0.0 0.44933741 5.04378032 0.0 0.0 0.0 6.39938106" Properties=species:S:1:pos:R:3:forces:R:3 energy=-169.84783052 dataset=MPtrj index=14 pbc="T T T" +Li 1.15447934 3.85763257 1.56575871 0.02122333 -0.01297690 0.01446723 +Li 2.45662430 1.27375568 2.96041626 0.01385702 0.03270328 -0.05073002 +Li 6.30651079 3.84273754 6.16010679 -0.01385702 -0.03270328 -0.05073002 +Li 7.60865575 1.25886065 4.76544924 -0.02122333 0.01297690 0.01446723 +Cr 3.05032683 4.05057198 4.82952937 0.05036184 -0.06995260 0.01176368 +Cr 5.71280826 1.06592124 1.62983884 -0.05036184 0.06995260 0.01176368 +P 3.80964177 3.66915887 1.59902614 0.15123992 0.15773948 0.10747850 +P 4.95349332 1.44733435 4.79871667 -0.15123992 -0.15773948 0.10747850 +C 0.66526881 3.53330456 4.80457678 -1.11190716 -0.29045526 0.15495251 +C 8.09786628 1.58318866 1.60488625 1.11190716 0.29045526 0.15495251 +O 1.08400343 4.78287677 4.80453768 0.11538192 -0.17176236 0.03560027 +O 1.00582486 1.85028439 1.77642012 -0.83836709 -0.15915228 -0.11209983 +O 1.60475021 2.63858479 4.65230415 0.22527349 0.07525446 -0.01166219 +O 2.85727925 3.96783764 0.42340174 -0.14496411 0.11102268 -0.46126285 +O 2.96453019 4.19503183 2.79869667 -0.09544802 0.15363542 0.28627168 +O 3.59039664 0.75506373 4.66293774 -0.02357540 -0.04820682 -0.00167315 +O 4.02044377 2.14376459 1.77813266 0.12074994 -0.26978969 0.02689418 +O 4.74269132 2.97272863 4.97782319 -0.12074994 0.26978969 0.02689418 +O 5.17273845 4.36142949 1.46324721 0.02357540 0.04820682 -0.00167315 +O 5.90585584 1.14865558 3.62309227 0.14496411 -0.11102268 -0.46126285 +O 5.79860490 0.92146139 5.99838720 0.09544802 -0.15363542 0.28627168 +O 7.15838488 2.47790843 1.45261362 -0.22527349 -0.07525446 -0.01166219 +O 7.75731023 3.26620883 4.97611065 0.83836709 0.15915228 -0.11209983 +O 7.67913166 0.33361645 1.60484715 -0.11538192 0.17176236 0.03560027 +46 +Lattice="6.24423548 -0.01966785 0.0 -1.42483864 8.41231637 0.0 0.0 0.0 21.2703486" Properties=species:S:1:pos:R:3:forces:R:3 energy=-259.50332566 dataset=MPtrj index=15 pbc="T T T" +Si 0.49553862 5.28690711 15.95276145 -0.00275767 -0.88682523 0.00000000 +Si 4.32385822 3.10574141 5.31758715 0.00275767 0.88682523 0.00000000 +Si -0.79466938 4.67136823 13.10476940 0.39321060 -0.45310650 0.56871972 +Si -0.63016926 3.74094814 2.46959510 -0.39321060 0.45310650 0.56871972 +Si -0.63016926 3.74094814 8.16557920 -0.39321060 0.45310650 -0.56871972 +Si -0.79466938 4.67136823 18.80075350 0.39321060 -0.45310650 -0.56871972 +Si 0.49370021 1.63166253 13.15119194 0.24305211 0.64036173 0.61577242 +Si 4.32569663 6.76098599 2.51601764 -0.24305211 -0.64036173 0.61577242 +Si 4.32569663 6.76098599 8.11915666 -0.24305211 -0.64036173 -0.61577242 +Si 0.49370021 1.63166253 18.75433096 0.24305211 0.64036173 -0.61577242 +Si 1.87899752 2.32951916 15.95276145 -0.55936783 0.14308837 0.00000000 +Si 2.94039932 6.06312936 5.31758715 0.55936783 -0.14308837 0.00000000 +O 1.45588667 3.91687856 15.95276145 -0.41792666 0.33676997 0.00000000 +O 3.36351017 4.47576996 5.31758715 0.41792666 -0.33676997 0.00000000 +O -0.48360432 5.28154367 14.62132866 0.28342067 -0.31537109 -0.40203596 +O 5.30300116 3.11110485 3.98615436 -0.28342067 0.31537109 -0.40203596 +O 5.30300116 3.11110485 6.64901994 -0.28342067 0.31537109 0.40203596 +O -0.48360432 5.28154367 17.28419424 0.28342067 -0.31537109 0.40203596 +O -0.22092480 3.11527090 12.99291736 0.01309528 0.13670844 0.07862136 +O 5.04032164 5.27737762 2.35774306 -0.01309528 -0.13670844 0.07862136 +O 5.04032164 5.27737762 8.27743124 -0.01309528 -0.13670844 -0.07862136 +O -0.22092480 3.11527090 18.91260554 0.01309528 0.13670844 -0.07862136 +O 1.28141368 1.55708564 14.62345315 -0.24094623 0.30757075 -0.53455858 +O 3.53798316 6.83556288 3.98827885 0.24094623 -0.30757075 -0.53455858 +O 3.53798316 6.83556288 6.64689545 0.24094623 -0.30757075 0.53455858 +O 1.28141368 1.55708564 17.28206975 -0.24094623 0.30757075 0.53455858 +Cl 1.69276957 6.95514010 15.95276145 -0.37771101 -0.57967251 0.00000000 +Cl 3.12662727 1.43750842 5.31758715 0.37771101 0.57967251 0.00000000 +Cl 3.40346860 4.66253407 12.81704327 0.77272881 0.00215341 0.08453258 +Cl 1.41592824 3.73011445 2.18186897 -0.77272881 -0.00215341 0.08453258 +Cl 1.41592824 3.73011445 8.45330533 -0.77272881 -0.00215341 -0.08453258 +Cl 3.40346860 4.66253407 19.08847963 0.77272881 0.00215341 -0.08453258 +Cl 0.13059643 5.83476673 11.66847401 -0.35575156 -0.42600671 0.53905823 +Cl 4.68880041 2.55788179 1.03329971 0.35575156 0.42600671 0.53905823 +Cl 4.68880041 2.55788179 9.60187459 0.35575156 0.42600671 -0.53905823 +Cl 0.13059643 5.83476673 20.23704889 -0.35575156 -0.42600671 -0.53905823 +Cl 1.86261212 1.34779621 11.61901130 -0.59543746 0.08360005 0.64931736 +Cl 2.95678472 7.04485231 0.98383700 0.59543746 -0.08360005 0.64931736 +Cl 2.95678472 7.04485231 9.65133730 0.59543746 -0.08360005 -0.64931736 +Cl 1.86261212 1.34779621 20.28651160 -0.59543746 0.08360005 -0.64931736 +Cl 5.30375893 0.13403620 13.10215357 0.49283853 0.48414016 -0.00853953 +Cl -0.48436209 8.25861232 2.46697927 -0.49283853 -0.48414016 -0.00853953 +Cl -0.48436209 8.25861232 8.16819503 -0.49283853 -0.48414016 0.00853953 +Cl 5.30375893 0.13403620 18.80336933 0.49283853 0.48414016 0.00853953 +Cl 3.93947351 2.18520971 15.95276145 -0.63598038 0.03596687 0.00000000 +Cl 0.87992333 6.20743881 5.31758715 0.63598038 -0.03596687 0.00000000 +12 +Lattice="12.89017905 0.0 -0.14571826 0.0 3.30895703 0.0 -2.29152069 0.0 7.91386613" Properties=species:S:1:pos:R:3:forces:R:3 energy=-52.85481637 dataset=MPtrj index=16 pbc="T T T" +Ce 0.00447129 0.00000000 0.01821632 0.01840706 0.00000000 0.11912445 +Ce 1.42504947 1.65447852 2.61660164 0.21268554 -0.00000000 0.08839976 +Ce 2.73215595 0.00000000 5.24053615 -0.22763168 -0.00000000 -0.03565816 +Ce 0.67959031 1.65447852 7.39788899 -0.00931673 0.00000000 -0.20041237 +Ce 6.44956082 1.65447852 -0.05464281 0.01840706 0.00000000 0.11912445 +Ce 7.87013900 0.00000000 2.54374251 0.21268554 0.00000000 0.08839976 +Ce 9.17724547 1.65447852 5.16767702 -0.22763168 0.00000000 -0.03565816 +Ce 7.12467984 0.00000000 7.32502986 -0.00931673 0.00000000 -0.20041237 +Mg 4.40690724 0.00000000 2.18264287 0.11285308 -0.00000000 0.19459018 +Mg -0.70226893 0.00000000 4.79672742 -0.10699726 0.00000000 -0.16604385 +Mg 10.85199676 1.65447852 2.10978374 0.11285308 0.00000000 0.19459018 +Mg 5.74282059 1.65447852 4.72386829 -0.10699726 -0.00000000 -0.16604385 +46 +Lattice="0.00024631 -7.69889618 2.029e-05 8.94492863 -3.84973326 -0.06501973 -0.02178326 3.84942603 8.87999338" Properties=species:S:1:pos:R:3:forces:R:3 energy=-328.88425113 dataset=MPtrj index=17 pbc="T T T" +Sr 2.84364610 -1.92282214 7.93894897 0.04247705 -0.00471410 0.01671089 +Sr 2.84341551 1.92259400 7.93881095 0.04277334 0.00415001 0.01680480 +Sr 6.07995302 -9.62175961 0.87621122 -0.04199401 -0.00401285 -0.01699058 +Sr 6.07971327 -5.77641672 0.87605692 -0.04165588 0.00450028 -0.01688810 +Sr 7.87258799 -1.92299473 6.18138079 0.02220116 -0.01816703 -0.04413478 +Sr 7.87276638 -5.77642215 6.18142260 0.02192468 0.01759650 -0.04453176 +Sr 1.05058917 -1.92278738 2.63360215 -0.02067354 -0.01626006 0.04388950 +Sr 1.05080060 -5.77620129 2.63363449 -0.02095183 0.01673863 0.04356895 +La 4.46175869 -1.91296878 4.40755214 0.00203430 -0.04553090 -0.00114612 +La 4.46162166 -5.78618597 4.40750058 0.00147215 0.04538429 0.00126689 +Mn 0.00012798 -3.84946826 0.00001366 0.00174422 -0.00021340 -0.00110108 +Mn 1.73877003 -3.84950702 5.36389670 -0.02156328 0.00407936 0.02846068 +Mn 1.74216966 -0.00013006 5.36152848 -0.01942589 0.00059947 0.00502949 +Mn 7.18418101 -3.84969545 3.45070591 0.01093022 -0.00409470 -0.03795750 +Mn 7.18195571 -7.69908150 3.45333705 0.00037232 0.00054537 0.00258390 +Mn -0.00002793 0.00000443 0.00000882 0.00087438 -0.00031756 -0.00090889 +Mn 5.37361698 -3.84966069 7.09203169 -0.06051912 -0.00271403 0.08374463 +Mn 5.37477440 -0.00018354 7.09280201 0.01008655 0.00140997 0.11545786 +Mn 3.54967942 -3.84955900 1.72300725 0.06696683 0.00318909 -0.07913351 +Mn 3.54866614 -7.69902745 1.72229227 -0.01575104 -0.00150201 -0.10810318 +O 4.49258770 -3.84970724 -0.07069466 0.02899221 -0.00073799 -0.11056127 +O 4.45259915 -7.69894280 0.00561663 -0.02752484 0.00075470 0.11051950 +O 3.67622302 -3.84983934 6.13544587 0.05038355 0.00022942 -0.06469580 +O 3.65372100 -0.00026204 6.12178742 0.06988489 -0.00052441 -0.13128443 +O 5.24720196 -3.84938837 2.67957446 -0.05137815 -0.00018799 0.06331957 +O 5.26969247 -7.69891743 2.69322145 -0.06637661 0.00037279 0.13201621 +O 1.46080948 -1.93438775 5.16716055 -0.08925830 0.01554713 0.05808305 +O 1.46120730 -5.76466368 5.16733310 -0.08914297 -0.01831530 0.05871269 +O 7.46216132 -1.93455883 3.64769182 0.09053690 0.01820703 -0.05950197 +O 7.46258956 -5.76478771 3.64786077 0.09070845 -0.01569259 -0.05882649 +O 0.68226970 -3.84953310 7.03271450 0.01702078 -0.00053796 0.10796700 +O 0.68367757 -0.00008942 7.03737441 0.03935801 -0.00016119 0.02946903 +O 8.24106594 -3.84967227 1.78229698 -0.01556253 0.00058603 -0.10892878 +O 8.23972969 -7.69910799 1.77761089 -0.03644216 0.00004383 -0.03087848 +O 7.14842023 -3.84971658 8.08617432 -0.01640433 0.00031352 -0.01283618 +O 7.12371136 -0.00011422 8.06603559 0.06737499 0.00033841 -0.01179929 +O 1.77497184 -3.84948309 0.72884182 0.01693971 -0.00037330 0.01272596 +O 1.79963349 -7.69908388 0.74897938 -0.06573226 -0.00044999 0.01222439 +O 6.32805368 -3.84983745 5.16762805 0.10701510 0.00046946 0.02042623 +O 6.29812482 -7.69929710 5.23136117 0.04080783 -0.00108600 0.07898602 +O 2.59528232 -3.84936684 3.64741992 -0.10607386 -0.00060284 -0.02171197 +O 2.62528890 0.00011498 3.58369379 -0.03902913 0.00094993 -0.08024198 +O 5.35628382 -1.93447757 7.00205437 0.02907082 0.01972945 -0.04594435 +O 5.35649305 -5.76486327 7.00195141 0.02856202 -0.01952984 -0.04562511 +O 3.56689475 -1.93435946 1.81305916 -0.02728910 0.01961025 0.04577347 +O 3.56706330 -5.76473308 1.81294576 -0.02776357 -0.01961889 0.04599089 +100 +Lattice="13.30478511 -0.110885 -0.01239998 -0.0995473 14.03130787 0.37177494 0.00015788 0.36725969 13.16494966" Properties=species:S:1:pos:R:3:forces:R:3 energy=-301.70924261 dataset=MPtrj index=18 pbc="T T T" +Zn 4.14652079 4.41552022 2.18412602 -0.10112753 0.04467498 0.00014971 +Zn 6.84670924 4.37357064 8.68728589 0.01100004 -0.06568022 0.05944191 +Zn 9.77513930 2.62312714 8.54340317 -0.03998772 0.02458998 0.11801202 +Zn 10.86868649 13.64254783 0.43006501 0.01577207 -0.07060539 -0.07846924 +Zn 4.09397583 4.53132264 5.84356277 -0.02482016 -0.06109274 0.01881925 +Zn 9.31353146 10.31103374 3.34156554 -0.18733933 0.07326465 0.13148180 +Zn 10.25490786 -0.27324310 2.82902561 0.30015913 0.11136040 0.06409583 +Zn 0.00282433 3.34326336 5.50804452 0.00336548 0.08396047 0.20427809 +Zn 10.67489013 11.45701610 10.27816855 -0.10781110 -0.04951134 -0.22171587 +Zn 1.31800259 13.88273579 2.02149840 -0.15087903 0.15506554 0.04222245 +Zn 7.38424057 1.11348196 0.66480206 0.04809530 0.04280464 0.07683190 +Zn 10.68478244 6.82961046 11.56353678 -0.08639804 -0.00665127 -0.02684434 +Zn 1.97883725 6.84458047 8.87772701 -0.08424396 -0.13162058 -0.03499487 +Zn 11.48408472 11.10834171 1.11521383 -0.02296054 -0.00472656 0.09234400 +Zn 7.15317068 11.33215403 9.03728837 0.10643168 -0.11643491 -0.18790572 +Zn 8.34657799 4.18623810 1.58131013 0.08378624 -0.01113690 -0.03989220 +Zn 6.91523965 11.31162776 1.70359618 0.04301819 0.01487852 -0.05293746 +Zn 0.35676352 12.84709872 10.27676555 -0.06712552 -0.02759141 0.24064191 +Zn 0.42153738 4.80992773 1.84510183 -0.17856794 0.02241801 0.01372614 +Zn 0.37411943 9.76018223 8.72284743 -0.05233278 0.05527863 0.12865652 +Zn 2.48407260 10.97396612 2.96958600 -0.00521414 -0.01773516 0.02061749 +Zn 2.79557939 11.38325959 12.26532639 0.08442708 0.05277229 0.03618487 +Zn 10.70092079 4.72907411 9.56275750 0.06785863 -0.04164930 0.02381151 +Zn 1.63231045 2.02583340 6.65838790 -0.07600864 -0.01420294 -0.03854062 +Zn 10.55853738 8.67503349 5.81480017 -0.02761735 -0.11193128 0.01818047 +Zn 13.03795938 8.81971533 3.21098596 0.07275342 0.04870494 0.04968000 +Zn 10.28587645 2.94104278 11.30733640 -0.04814998 -0.04958538 -0.06497393 +Zn 1.45559434 5.73358220 5.78887907 0.01467605 0.05693177 -0.03254112 +Zn 9.53216584 4.97851702 5.94311323 -0.04544044 -0.04682736 0.03425644 +Zn 6.41603281 3.55635781 11.34482830 0.01791725 -0.01458394 -0.02306548 +Zn 8.93894493 1.11851639 4.67959723 0.19750209 -0.11192699 -0.14817563 +Zn 4.46536209 4.31857128 9.78345438 0.08647672 -0.05692002 -0.00854437 +Zn 10.46145151 2.20063098 2.80822124 0.11755851 -0.07986996 0.10733242 +Zn 1.77964348 1.73258113 0.26143273 -0.16141256 -0.10529769 -0.16518428 +Zn 7.76823469 9.72405406 11.37238661 0.09250664 0.20128043 -0.48636710 +Zn 6.22935532 13.43996217 12.17176583 -0.00741125 -0.00125899 -0.08794987 +Zn 11.10509768 12.32010034 6.67999364 0.08879218 -0.13317288 0.17558627 +Zn 1.31283805 8.53845345 6.06471707 -0.04977957 0.02361988 -0.04499394 +Zn 1.96675738 6.13892263 12.31154875 -0.06721384 0.14991849 0.14221395 +Zn 5.51801692 1.55935074 5.17792721 -0.09435054 0.08086073 -0.00064870 +Zn 0.91441246 8.44932318 12.03816780 0.01339760 -0.07586041 0.03432880 +Zn 6.98731527 11.86519705 5.31322867 -0.03180009 0.12266676 -0.15578584 +Zn 1.02177173 4.46961047 8.91728707 0.01176498 -0.00737542 -0.03468140 +Zn 2.45092877 13.18560161 5.50677944 -0.01633623 0.07707670 0.13734844 +Zn 4.57296390 13.03963465 9.56873216 0.03731524 0.07568447 0.00158152 +Zn 11.48360045 5.77621879 3.47527178 -0.08072586 -0.06982428 -0.06382016 +Zn 12.85839066 6.24919257 8.05644840 0.10922849 -0.02077026 -0.16041129 +Zn 2.27252541 7.55430560 1.14547357 0.05030082 0.08681763 0.01929915 +Zn 5.03385741 2.02925434 7.45017828 -0.01708983 -0.15326125 0.08109625 +Zn 4.86056995 6.86783260 4.09292696 0.00628732 -0.00212172 0.01714734 +S 5.89082708 13.36615623 1.18692144 0.02559867 -0.10712052 0.14251680 +S 8.78748890 3.54679523 3.76651171 -0.09671315 0.01304322 -0.05121390 +S 9.80963819 6.83377319 4.62086967 -0.02943252 0.08480923 0.04623174 +S 3.42934686 13.50536286 11.56854327 -0.08310351 -0.03800761 -0.06690680 +S 5.12741161 6.48922786 6.20014450 -0.04591423 0.03678744 -0.08048593 +S 9.72701247 1.54794169 0.22739948 -0.06971270 0.10770549 -0.00574146 +S 3.06871335 13.13783065 3.37856865 0.09667553 -0.10421866 0.07636667 +S 1.02661938 10.24433996 4.57680765 -0.09628758 -0.02925374 -0.11119514 +S 7.24159341 1.30927087 10.71601892 -0.00819539 -0.06683853 -0.08971647 +S 11.47620731 4.47109165 7.26053441 -0.07418611 -0.02826036 0.04786321 +S -0.56494738 5.13277289 11.20220422 -0.02238309 -0.04582094 -0.06977480 +S 12.51452787 7.74754384 10.51724325 -0.11659752 0.03818437 0.00429868 +S 1.13872830 10.55685460 10.96224033 0.13837434 0.02107193 0.11109466 +S 3.40744595 6.19434606 10.55256682 0.06052160 -0.02118033 -0.05293004 +S 12.42325882 8.28366717 7.05882468 -0.00010506 -0.04559157 -0.06881500 +S 11.79461451 6.01276096 1.16265499 0.09030992 -0.02089551 0.07003250 +S 12.40943729 13.04915678 2.23208047 0.04963363 -0.02947229 -0.05498682 +S 6.46782556 3.29309652 0.57833329 0.00736009 -0.05578728 -0.07340072 +S 5.91602464 11.53062560 10.96973822 0.00616755 -0.04652360 -0.01067459 +S -0.03359908 2.45750789 9.61211683 0.13245323 -0.24638494 -0.71412298 +S 9.70676930 10.79801155 5.73426091 0.09886022 0.05437476 -0.14120770 +S 12.87093576 2.88968959 11.49549555 -0.16568380 0.18857019 0.67593536 +S 3.99453941 3.09883432 4.05378410 0.04440303 -0.02651502 -0.05202184 +S 1.51170228 13.84942719 7.35668252 0.08126932 0.02927786 -0.06634349 +S 2.24908787 4.01963665 0.68688009 -0.03603985 -0.01531263 -0.09906900 +S 3.17395976 3.51484606 7.87877920 0.09041040 0.11081347 0.03928208 +S 6.94778502 10.21297542 3.74442808 0.20921799 -0.06048982 -0.16213871 +S 9.05246269 10.10899761 9.49725793 -0.29560522 0.13418151 0.28460508 +S 4.48547227 6.68522321 1.94849501 -0.06814706 -0.14720477 -0.13913642 +S 2.44090442 8.87110711 7.99703939 0.02497907 0.11633334 0.03441026 +S 11.05871091 9.15579516 2.21577902 0.01169422 0.01861293 -0.14898550 +S 11.67356436 12.45224779 12.04104608 0.01935704 0.10228358 0.20344943 +S 5.88016019 11.00361395 7.16248647 0.06266136 0.08795846 0.23534968 +S 1.80844459 0.58996566 10.53348308 0.01738902 -0.17299767 0.08802564 +S 10.44540238 0.49953944 8.18479163 -0.13754000 0.03197145 0.01080989 +S 10.82888244 0.58995422 6.09553814 -0.15273790 0.03007895 0.10152018 +S 12.34449239 11.65212142 8.59437115 0.09753624 0.06390749 -0.04792444 +S 9.28404012 12.19126342 1.75721152 -0.06349285 -0.03982345 0.06430850 +S 0.84936736 6.87046846 3.02476890 0.04780393 0.05476102 0.00218291 +S 9.23135747 6.60567548 9.76264933 0.16451426 0.02252087 -0.01762783 +S 7.91915994 9.49180754 0.51486531 0.38149678 0.47087016 0.32469227 +S 4.17580260 12.25052980 7.44514551 0.00667586 -0.01001668 -0.11821991 +S 8.10814656 3.48476538 7.08719587 0.02444841 -0.06010047 -0.01477407 +S 2.82982872 9.86075054 1.06839512 0.20462356 0.11418995 0.04047586 +S 6.86313499 8.27267697 12.77249322 -0.27788572 -0.40324254 -0.09915110 +S 6.98686746 0.07356303 4.24699283 0.10324991 -0.16706577 -0.08891242 +S 6.41676624 0.74330781 8.82354197 -0.10409690 0.02189020 -0.00138515 +S 10.10122728 5.14567265 0.23481988 -0.21453966 0.00226281 -0.05619894 +S 7.39106957 5.76910306 10.34363638 0.01667334 -0.01230525 0.06510201 +S 12.36441611 3.51388195 3.38339106 -0.00420592 0.09856589 0.10358469 +40 +Lattice="8.5514058 -0.22802096 -0.16094444 4.11264084 7.59203366 -0.11686053 4.11264084 2.43271348 7.19267231" Properties=species:S:1:pos:R:3:forces:R:3 energy=-290.60050019 dataset=MPtrj index=19 pbc="T T T" +Li 8.46987477 1.77400703 2.44328094 0.00000000 -0.00171418 0.00242859 +Li 8.30681271 7.96288265 4.55636054 0.00000000 -0.02988129 0.04233470 +Li 10.08944822 3.79877257 5.96183598 0.03081078 -0.02403864 -0.02700047 +Li 10.96294216 5.37254945 1.59708267 -0.03081078 0.03349232 0.01360686 +Mn 4.19086335 2.41098046 7.13542029 -0.05556648 0.00611426 -0.01293141 +Mn 8.31012123 4.95958746 3.45873582 0.05556648 0.01013664 -0.01009226 +V 2.43714746 1.42360619 0.99891981 -0.18050647 0.07825937 -0.01465065 +V 5.95119628 3.48032608 2.45062366 0.18050647 -0.01240723 -0.07864622 +V 10.87956039 6.35927820 4.50414844 -0.02319181 0.01457222 0.05576723 +V 14.28547083 8.32115876 5.88891143 0.02319181 -0.05742694 0.00494774 +P 5.40021349 6.74078738 3.08638305 0.16113733 -0.07752193 -0.00490803 +P 7.10077109 2.16524354 5.33238621 -0.16113733 0.03058924 0.07140053 +P 8.46987477 3.32520065 0.24560754 0.00000000 0.02580584 -0.03656075 +P 8.30681271 6.38609085 6.79030047 0.00000000 0.08297912 -0.11756173 +P 9.68103313 7.76581016 1.60987528 0.03905034 0.15793150 0.05094100 +P 11.37135725 2.98513613 3.71109050 -0.03905034 -0.10089525 -0.13174783 +O 4.24781611 3.50449055 3.43634346 -0.16395419 0.04985165 -0.04007830 +O 5.27711136 3.98392819 0.67104759 0.01263670 -0.09378405 0.05082363 +O 5.38595908 7.54414033 1.72066065 0.11794589 0.01720750 -0.04782737 +O 6.29602684 1.45317719 2.17554909 0.08484604 -0.04491066 0.00712305 +O 6.08048691 7.55149096 4.19699352 0.00000858 -0.03852993 -0.00499187 +O 6.29204297 5.46635263 2.89401276 -0.06620904 0.06131710 -0.03237768 +O 6.20894161 2.77335354 6.46878062 0.06620904 0.00997046 -0.06861989 +O 7.11502550 3.18301479 4.11800762 -0.11794589 0.03930159 -0.03223261 +O 3.11123238 2.93172419 -0.07163432 -0.01263670 -0.01647675 0.10538978 +O 7.87072793 3.63680656 1.68182140 -0.01327416 -0.08564222 0.04418622 +O 7.74847646 7.85296076 6.64816285 -0.00876564 -0.06295687 0.08737719 +O 4.14052763 0.48672609 1.30630154 0.16395419 0.02106647 -0.06039585 +O 8.57852692 2.06863462 5.72605134 -0.08083143 0.06652287 -0.07510167 +O 9.06902161 1.86757254 0.43303528 0.01327416 -0.01294968 0.09549511 +O 8.86514896 6.02871531 5.36054777 0.00876564 -0.06124410 0.08858612 +O 9.50981733 4.42115995 0.04098688 -0.03324599 -0.06362761 0.04107798 +O 9.60746337 6.65709298 2.72599456 -0.03395329 -0.00447138 -0.00210156 +O 10.57575944 7.15478343 0.47163010 0.04573826 -0.05244291 -0.06127201 +O 10.47663094 4.26229167 3.90558917 -0.04573826 0.07529793 0.02889187 +O 10.64372270 2.13373164 2.65590812 -0.08484604 0.00833045 0.04470244 +O 10.53313851 8.43928192 4.82362721 -0.00000858 0.01760850 0.03463257 +O 11.44492701 2.30482803 5.12959565 0.03395329 0.00347779 0.00350925 +O 11.54257305 5.58364313 6.33708683 0.03324599 -0.01739439 0.07371098 +O 12.47386346 6.17419628 3.14831898 0.08083143 0.04848321 -0.08783467 +40 +Lattice="6.13466639 -0.03198155 0.0 -3.05017321 5.32274381 0.0 0.0 0.0 20.60001906" Properties=species:S:1:pos:R:3:forces:R:3 energy=-258.00178124 dataset=MPtrj index=20 pbc="T T T" +Ba 3.08193909 1.74774646 13.27805582 -0.02047389 0.01193620 0.00513358 +Ba 3.07190760 1.75359478 5.15000477 -0.04491973 0.02618803 0.00000000 +Ba 0.01258558 3.53716748 15.45001430 0.04491973 -0.02618803 0.00000000 +Ba 0.00000000 0.00000000 10.30000953 0.00000000 0.00000000 0.00000000 +Ba 0.00255409 3.54301580 2.97804629 0.02047389 -0.01193620 0.00513358 +Ba 0.00255409 3.54301580 7.32196324 0.02047389 -0.01193620 -0.00513358 +Ba 3.08193909 1.74774646 17.62197277 -0.02047389 0.01193620 -0.00513358 +Ba 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Bi 3.06739389 1.75622625 9.04069555 0.00685335 -0.00399547 0.00515937 +Bi 0.01709929 3.53453601 11.55932351 -0.00685335 0.00399547 -0.00515937 +Bi 3.06739389 1.75622625 1.25931398 0.00685335 -0.00399547 -0.00515937 +Bi 0.01709929 3.53453601 19.34070508 -0.00685335 0.00399547 0.00515937 +Ru -3.02480937 5.30795679 14.07683041 -0.00581644 0.00339096 -0.00947668 +Ru 6.10930255 -0.01719453 6.52318865 0.00581644 -0.00339096 0.00947668 +Ru -3.02480937 5.30795679 16.82319818 -0.00581644 0.00339096 0.00947668 +Ru 6.10930255 -0.01719453 3.77682088 0.00581644 -0.00339096 -0.00947668 +O -1.59573035 4.47480934 13.11407369 -0.00605726 0.00353136 0.01089622 +O 3.10116577 3.68268763 15.45001430 -0.01790898 0.02122764 0.00000000 +O 0.04594512 1.61522287 17.82510297 -0.00776447 -0.00750719 -0.00815425 +O 4.68022353 0.81595292 7.48594537 0.00605726 -0.00353136 -0.01089622 +O 0.04594512 1.61522287 13.07492562 -0.00776447 -0.00750719 0.00815425 +O 3.06733319 -0.01599077 0.00000000 0.00000000 0.00000000 0.00000000 +O 1.70153218 4.45501439 13.07492562 0.00270760 0.01045532 0.00815425 +O -0.01667259 1.60807463 5.15000477 0.01790898 -0.02122764 0.00000000 +O -1.70026227 4.53575104 5.15000477 0.00226151 -0.00131845 0.00000000 +O 3.03854806 3.67553939 2.77491609 0.00776447 0.00750719 0.00815425 +O 1.40759009 0.77773509 15.45001430 -0.02729583 0.00512659 0.00000000 +O 1.38296100 0.83574787 2.77491609 -0.00270760 -0.01045532 0.00815425 +O 3.06733319 -0.01599077 10.30000953 0.00000000 0.00000000 0.00000000 +O 1.67690309 4.51302717 5.15000477 0.02729583 -0.00512659 0.00000000 +O 1.38296100 0.83574787 7.52509344 -0.00270760 -0.01045532 -0.00815425 +O 4.68022353 0.81595292 2.81406416 0.00605726 -0.00353136 0.01089622 +O 3.03854806 3.67553939 7.52509344 0.00776447 0.00750719 -0.00815425 +O -1.52508661 2.66137191 10.30000953 0.00000000 0.00000000 0.00000000 +O 1.54224659 2.64538113 10.30000953 0.00000000 0.00000000 0.00000000 +O 1.70153218 4.45501439 17.82510297 0.00270760 0.01045532 -0.00815425 +O 4.78475545 0.75501122 15.45001430 -0.00226151 0.00131845 0.00000000 +O -1.52508661 2.66137191 0.00000000 0.00000000 0.00000000 0.00000000 +O -1.59573035 4.47480934 17.78595490 -0.00605726 0.00353136 -0.01089622 +O 1.54224659 2.64538113 0.00000000 0.00000000 0.00000000 0.00000000 +24 +Lattice="5.048304 0.0 0.0 -2.350873 6.325275 0.0 -1.884338 -2.191987 9.473498" Properties=species:S:1:pos:R:3:forces:R:3 energy=-175.10355012 dataset=MPtrj index=21 pbc="T T T" +Li -0.57194269 -1.04120435 9.00737348 -0.04930449 -0.13082805 0.08731899 +Li 1.38503569 5.17449235 0.46612452 0.04930449 0.13082805 -0.08731899 +Y -0.84493195 0.75441483 5.37165336 -0.00727366 0.01269820 -0.00220315 +Y 1.65802495 3.37887317 4.10184464 0.00727366 -0.01269820 0.00220315 +Mo 1.82364777 2.07971715 7.69325720 0.03410724 0.21098627 -0.10937773 +Mo -1.01055477 2.05357085 1.78024080 -0.03410724 -0.21098627 0.10937773 +Mo 1.50462949 -0.21428065 2.83629899 -0.02465786 0.13471179 -0.09463930 +Mo -0.69153649 4.34756865 6.63719901 0.02465786 -0.13471179 0.09463930 +O -2.12420222 0.73268615 7.23842509 0.05210391 0.01065643 0.00060519 +O 2.93729522 3.40060185 2.23507291 -0.05210391 -0.01065643 -0.00060519 +O -2.06723862 3.31517523 8.36815867 -0.06240081 0.05100694 -0.09939492 +O 2.88033162 0.81811277 1.10533933 0.06240081 -0.05100694 0.09939492 +O 0.79321749 2.25356228 6.08919505 -0.00239467 -0.00593235 -0.00627277 +O 0.01987551 1.87972572 3.38430295 0.00239467 0.00593235 0.00627277 +O 0.40472082 0.02094380 1.43363393 0.05955744 0.02549355 0.06299753 +O 0.40837218 4.11234420 8.03986407 -0.05955744 -0.02549355 -0.06299753 +O 0.32987453 4.79978424 2.55275719 0.00524484 -0.10635324 0.07075938 +O 0.48321847 -0.66649624 6.92074081 -0.00524484 0.10635324 -0.07075938 +O 0.74011662 1.52073925 8.93942008 -0.03116112 -0.06712584 0.03758586 +O 0.07297638 2.61254875 0.53407792 0.03116112 0.06712584 -0.03758586 +O 2.48543287 1.08186492 3.81039247 -0.00032270 -0.02468461 0.05690005 +O -1.67233987 3.05142308 5.66310553 0.00032270 0.02468461 -0.05690005 +O 0.30029980 -0.83855757 4.08545549 -0.02125491 -0.01970910 -0.00137784 +O 0.51279320 4.97184557 5.38804251 0.02125491 0.01970910 0.00137784 +24 +Lattice="4.36377723 0.0 0.0 -2.18188862 3.77914225 0.0 0.0 0.0 58.54847847" Properties=species:S:1:pos:R:3:forces:R:3 energy=-45.77498838 dataset=MPtrj index=22 pbc="T T T" +Cd -0.00000219 2.51942943 31.10387919 0.00000000 0.00000000 0.00000000 +Cd -0.00000219 2.51942943 45.74104799 0.00000000 0.00000000 -0.00063076 +Cd 2.18189080 1.25971282 23.78531704 0.00000000 0.00000000 -0.00011621 +Cd -0.00000219 2.51942943 1.82963995 0.00000000 0.00000000 0.00000000 +Cd 0.00000000 0.00000000 38.42244134 0.00000000 0.00000000 0.00011621 +Cd 2.18189080 1.25971282 9.14818512 0.00000000 0.00000000 0.00005060 +Cd 0.00000000 0.00000000 53.05957325 0.00000000 0.00000000 -0.00005060 +Cd -0.00000219 2.51942943 16.46671039 0.00000000 0.00000000 0.00063076 +I -0.00000219 2.51942943 36.70123668 0.00000000 0.00000000 0.07945479 +I 0.00000000 0.00000000 0.10754185 0.00000000 0.00000000 0.08439990 +I 0.00000000 0.00000000 22.06386940 0.00000000 0.00000000 0.07852256 +I -0.00000219 2.51942943 10.86930898 0.00000000 0.00000000 -0.07894774 +I 2.18189080 1.25971282 47.46310394 0.00000000 0.00000000 -0.08486439 +I 2.18189080 1.25971282 32.82588537 0.00000000 0.00000000 -0.08487052 +I 2.18189080 1.25971282 54.78098517 0.00000000 0.00000000 -0.07866692 +I 0.00000000 0.00000000 14.74465444 0.00000000 0.00000000 0.08486439 +I 0.00000000 0.00000000 7.42677321 0.00000000 0.00000000 0.07866692 +I 2.18189080 1.25971282 40.14388897 0.00000000 0.00000000 -0.07852256 +I 2.18189080 1.25971282 3.55173806 0.00000000 0.00000000 -0.08439990 +I 0.00000000 0.00000000 44.01885737 0.00000000 0.00000000 0.08518203 +I -0.00000219 2.51942943 25.50652169 0.00000000 0.00000000 -0.07945479 +I -0.00000219 2.51942943 51.33844939 0.00000000 0.00000000 0.07894774 +I 2.18189080 1.25971282 18.18890100 0.00000000 0.00000000 -0.08518203 +I 0.00000000 0.00000000 29.38187300 0.00000000 0.00000000 0.08487052 9 -Lattice="5.1420658012 0.00060971 -6.39111e-05 -2.5705049219 4.4520604454 -0.00044633460000000004 -7.81381e-05 -0.0006526443000000001 6.2278733922" Properties=species:S:1:pos:R:3 material_id=wbm-2-35538 energy=-41.283 dataset=MatBench pbc="T T T" -Rb -0.00208165 -0.00343730 -0.00082135 -Cu 2.57133946 1.47995353 3.11239183 -I 0.00078880 2.96561166 3.11570415 -O 1.58217192 2.70322479 1.99783830 -O -1.02057345 1.73761454 1.99187210 -O -0.55869184 4.47094391 1.99748353 -O -1.58158630 2.69963246 4.23144405 -O 1.02089723 1.73262981 4.23451204 -O 0.56109611 4.47334735 4.22918107 -4 -Lattice="4.0495750999 -0.0005067044 -0.0002658781 -0.0005045879 4.0328129774 0.0003270296 -0.0002647667 0.0003270288 4.0322362296" Properties=species:S:1:pos:R:3 material_id=wbm-4-30230 energy=-25.836 dataset=MatBench pbc="T T T" -Dy -0.00013395 0.00061273 0.00027485 -Pd -0.00156189 2.01559066 2.01630765 -Pt 2.02538541 0.00060180 2.01520098 -Pt 2.02511619 2.01582810 0.00051391 -4 -Lattice="3.9592580870000003 0.0026292368 1.9412358024 1.5067768774 3.664487865 1.9428761888000001 0.2505361715 0.17015849100000002 4.4957382882" Properties=species:S:1:pos:R:3 material_id=wbm-5-12270 energy=-25.647 dataset=MatBench pbc="T T T" -Mg 4.28780270 2.87840495 6.28422214 -Mo 1.43106669 0.95996188 2.09546359 -Pt 0.28510480 0.18925017 4.43081134 -Pt 2.82142191 1.89845437 4.25500510 -8 -Lattice="5.2925193991 -0.0021832270000000003 2.3415948093 -0.9851431785 5.1995877571 2.3397473499 0.030011459600000002 0.032642051400000004 7.1470860282" Properties=species:S:1:pos:R:3 material_id=wbm-2-30401 energy=-30.182 dataset=MatBench pbc="T T T" -Na 5.34305635 0.06098876 9.49772016 -Na 3.75908622 1.34462840 5.92840142 -As 0.76141700 4.11428703 6.07712960 -As 2.34434441 2.83171815 9.65485628 -Se 4.67927343 2.75755385 10.35693589 -Se 1.63784246 4.87279034 3.59147068 -Se 1.23941946 1.19505677 4.44258040 -Se 2.92080578 3.83364444 7.17182069 +Lattice="3.72058476 0.0 0.0 -1.86029238 5.01728716 -1.28143005 0.0 0.05387037 7.22299475" Properties=species:S:1:pos:R:3:forces:R:3 energy=-66.60455233 dataset=MPtrj index=23 pbc="T T T" +O 1.86029227 2.58731698 3.71349759 0.00000000 -0.02105048 -0.04438859 +O 0.00000000 2.48384052 2.22806249 0.00000000 0.02105048 0.04438859 +O 0.00000002 3.74956302 5.33736112 0.00000000 -0.10248774 -0.03102506 +O 0.00000000 1.02447411 5.08918191 0.00000000 -0.19016199 0.06353459 +O 1.86029225 1.32159447 0.60419896 0.00000000 0.10248774 0.03102506 +O 1.86029227 4.04668339 0.85237817 0.00000000 0.19016199 -0.06353459 +Ca 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +V 0.00000000 2.43989212 4.23648697 0.00000000 0.25106436 -0.17548813 +V 1.86029225 2.63126530 1.70508304 0.00000000 -0.25106436 0.17548813 +48 +Lattice="4.75648872 -2.7459112 0.00522708 -1.5715059 2.74251585 15.25991291 -3.17065856 -5.49125341 -0.00188173" Properties=species:S:1:pos:R:3:forces:R:3 energy=-230.00881555 dataset=MPtrj index=24 pbc="T T T" +Li 0.00575107 -3.66217367 5.14715527 -0.00581190 -0.00266420 0.02120108 +Li -1.57959995 -0.91620756 5.14523410 -0.00489208 -0.00083580 0.02215763 +Li 1.59109407 -0.91652209 5.14808393 -0.00615757 -0.00264451 0.02171962 +Li -3.16498048 -3.66190365 5.14409052 -0.00477278 -0.00054251 0.02145387 +Li 0.01027813 -3.66284704 10.12813314 -0.00201246 -0.00126509 -0.03795392 +Li -1.57531073 -0.91700872 10.12607120 -0.00225040 0.00115872 -0.03732595 +Li 1.59563216 -0.91720007 10.12917628 -0.00113714 -0.00042922 -0.03680960 +Li -3.16063317 -3.66267949 10.12512852 -0.00206146 -0.00013275 -0.03686094 +Li 1.59249596 -4.57727929 7.63405596 -0.00078986 0.00052503 0.00267195 +Li 0.00690816 -1.83152920 7.63190720 -0.00070792 0.00047753 0.00242094 +Li 3.17782892 -1.83164591 7.63498782 -0.00080390 0.00062437 0.00279040 +Li -1.57842733 -4.57716312 7.63094771 -0.00076368 0.00048812 0.00249772 +Li 1.58947122 -4.57418367 2.69375694 0.01033203 0.00052185 -0.02761283 +Li 0.00264891 -1.83170961 2.69137495 0.00651972 -0.01501059 -0.02681856 +Li 3.17495960 -1.82784926 2.69450565 0.01591677 0.00427618 -0.02595246 +Li -1.58318144 -4.57702342 2.69030914 0.00607676 -0.00844750 -0.02725864 +Li -3.15842793 -1.83247856 12.60246711 0.00445776 0.00806032 -0.00730702 +Li 0.01139897 -1.83448096 12.60316483 -0.00393311 -0.00655462 -0.00786593 +Li -1.57305947 0.91373697 12.60476331 0.00231455 0.01242744 0.00123647 +Li -1.57376664 -4.58047421 12.60460920 -0.00745017 -0.01228322 -0.00182118 +Ni -0.00872219 -3.69179009 15.13160613 0.00369709 0.07119699 -0.01494384 +Ni -1.56233225 -0.88588875 15.12938084 -0.02985605 -0.07182137 -0.01834847 +Ni 1.57271341 -0.94775000 15.14385136 0.05098790 0.09479767 -0.03614791 +Ni -3.14303127 -3.63179523 15.13489443 -0.09817273 -0.15477845 -0.01536102 +O -3.14900649 -1.81506002 14.58267780 0.03040877 0.04254146 0.01782565 +O -0.00273264 -1.85414514 14.57915649 0.00214691 -0.02025964 0.05857785 +O -1.56524594 0.93330947 14.58798820 0.05303822 0.05938802 0.02821868 +O -1.58563299 -4.60225748 14.58534743 -0.01485516 -0.01743240 0.03694453 +F 0.00685040 -3.66189160 7.04059004 -0.00068853 0.00034962 0.04132585 +F -1.57874969 -0.91609593 7.03845805 -0.00064990 0.00058380 0.04166338 +F 1.59215965 -0.91626786 7.04154340 -0.00084691 0.00026646 0.04117900 +F -3.16408191 -3.66169944 7.03750176 -0.00074057 0.00067942 0.04109771 +F 0.01181640 -3.66439433 12.02129066 -0.00312319 -0.00878238 -0.05007192 +F -1.57351707 -0.91735109 12.01942818 0.00279649 0.00916894 -0.04901974 +F 1.59718360 -0.91869350 12.02238279 -0.00053712 -0.00621783 -0.05311395 +F -3.15863983 -3.66327926 12.01849430 0.00555038 0.00630430 -0.04697546 +F 0.00377116 -3.66812373 2.12920908 0.00521897 0.01383715 0.01856193 +F 3.18293846 -3.65565428 2.13108347 -0.02223878 -0.01599334 0.02221748 +F 1.58855380 -0.92276789 2.13103620 0.00626335 0.01419916 0.01968189 +F 1.59620770 -6.40182646 2.13076206 -0.01491538 -0.01350956 0.01431134 +F 1.59027035 -4.57749743 4.57310976 0.00695106 0.00528595 0.03173227 +F 0.00396351 -1.83247537 4.57129348 0.00470953 0.00284265 0.03079141 +F 3.17534024 -1.83212236 4.57423296 0.00645191 0.00493059 0.03069342 +F -1.58120975 -4.57808255 4.57043548 0.00479524 0.00218544 0.03083143 +F 1.59530478 -4.57809479 9.53953056 0.00079241 0.00064675 -0.01172930 +F 0.00969582 -1.83233168 9.53740238 0.00009165 0.00018096 -0.01086124 +F 3.18062519 -1.83248043 9.54044792 0.00057302 0.00092574 -0.01210020 +F -1.57561806 -4.57795726 9.53642918 0.00007829 0.00073436 -0.01154345 +29 +Lattice="5.239491 -7.36675 0.0 5.239491 7.36675 0.0 -5.118197 0.0 7.451532" Properties=species:S:1:pos:R:3:forces:R:3 energy=-77.57188632 dataset=MPtrj index=25 pbc="T T T" +Mg 1.60685928 -2.19356031 4.40214901 -0.00392782 0.10889059 -0.11311135 +Mg 3.42437402 4.78506510 0.02928452 0.00149664 0.01107464 -0.00886830 +Mg 3.79573644 2.93545097 2.37405064 -0.00591790 -0.03953620 0.03086044 +Mg 5.32142076 0.00000000 7.39681540 0.19463691 -0.00000000 0.27054679 +Mg -1.38236017 -2.94309029 5.09672121 -0.00276927 0.00649490 -0.00861665 +Mg 1.60685928 2.19356031 4.40214901 -0.00392782 -0.10889059 -0.11311135 +Mg 5.67724317 -2.07794654 0.01789858 -0.01072523 -0.00083635 -0.00289297 +Mg 3.42437402 -4.78506510 0.02928452 0.00149664 -0.01107464 -0.00886830 +Mg -0.33152257 0.00000000 5.34328495 0.04967020 0.00000000 -0.00913077 +Mg 1.53924324 5.02103683 2.99486013 -0.00159336 -0.00565856 -0.00946262 +Mg 5.67724317 2.07794654 0.01789858 -0.01072523 0.00083635 -0.00289297 +Mg 3.79573644 -2.93545097 2.37405064 -0.00591790 0.03953620 0.03086044 +Mg -3.30345186 0.00000000 4.86941968 -0.01407436 0.00000000 0.00233380 +Mg -1.38236017 2.94309029 5.09672121 -0.00276927 -0.00649490 -0.00861665 +Mg 4.69101624 0.00000000 2.18334359 -0.15702854 -0.00000000 -0.00296757 +Mg 1.53924324 -5.02103683 2.99486013 -0.00159336 0.00565856 -0.00946262 +Al 4.41541409 1.38091939 4.77225170 0.01781666 0.01077547 0.01411243 +Al 1.08867765 -4.60435135 6.06523408 -0.00514419 0.02469815 -0.03156760 +Al -0.88681716 -1.34811525 2.73941416 0.26880059 0.11246277 -0.09947048 +Al 0.98998555 2.68296298 1.38920401 0.01144019 -0.29550649 0.08567985 +Al 2.47383440 0.00000000 6.16906373 0.00266630 0.00000000 0.02501191 +Al -0.88681716 1.34811525 2.73941416 0.26880059 -0.11246277 -0.09947048 +Al 7.56241909 0.00000000 1.40789246 -0.03986992 -0.00000000 -0.00658520 +Al 1.08867765 4.60435135 6.06523408 -0.00514419 -0.02469815 -0.03156760 +Al 2.88544245 -1.33484773 0.02557366 -0.14668303 0.18304372 0.19943692 +Al 4.41541409 -1.38091939 4.77225170 0.01781666 -0.01077547 0.01411243 +Al 2.88544245 1.33484773 0.02557366 -0.14668303 -0.18304372 0.19943692 +Al 0.98998555 -2.68296298 1.38920401 0.01144019 0.29550649 0.08567985 +Cr 1.60813901 0.00000000 2.23532547 -0.28158716 0.00000000 -0.39140830 +25 +Lattice="6.98176344 0.16112889 -1.00272529 -2.47699054 6.1820457 -2.28251047 -0.20835916 0.04400897 9.79704683" Properties=species:S:1:pos:R:3:forces:R:3 energy=-149.81249516 dataset=MPtrj index=26 pbc="T T T" +Nd 6.55645343 0.76281307 2.40374720 -0.03297520 0.00160839 -0.03952937 +Nd -0.20897259 5.86201686 6.02021400 -0.04138288 0.04253449 0.00688403 +S 4.76360211 4.08614893 2.47744996 -0.09804866 -0.01595281 0.00645338 +S 0.58231033 5.70431735 -0.03498845 0.01508239 -0.09514501 -0.08748398 +S 3.76141202 6.03959118 -2.84775400 0.00613135 0.07183181 -0.02246302 +S 0.42019176 2.10497829 6.14415942 -0.01931245 -0.06374114 -0.03253224 +N 3.62754632 3.82984534 3.62850771 -0.01948773 -0.02481484 0.03625478 +N 0.87034928 4.10004914 -0.14071104 -0.01033660 -0.10548152 0.02889060 +O 4.11839293 4.88082238 1.43151295 -0.01315402 0.03415975 -0.07086868 +O 5.17303261 2.76688746 1.98537660 0.02103336 -0.05922339 -0.04265941 +O -1.11194994 4.65275169 4.12318604 0.05067794 -0.00140382 0.00341788 +O 1.72682715 6.28003450 0.67116567 0.00778621 0.10936860 -0.01791005 +O -0.67070952 5.83640308 0.71564816 -0.03887988 0.05386457 0.01560054 +O 0.46177268 6.20251640 -1.41765884 -0.03222138 0.01007067 0.02442993 +O -2.37054134 5.39416400 7.06344932 0.04878838 -0.03447118 -0.00017445 +O -0.39566332 1.04886657 0.95086591 -0.01402207 -0.02744465 -0.02341370 +O 2.27220678 6.12632847 6.12894821 0.00276169 0.05620754 0.00428573 +O 3.53739352 5.17788516 -1.65430834 0.04183179 -0.01109019 0.02289962 +O 0.44758319 3.56413831 6.35309476 0.05507205 -0.03008845 -0.01050614 +O 6.07954148 1.80351754 4.64805302 0.06248962 0.04594738 0.00554866 +O 1.41459932 1.68188107 5.04230277 0.07219939 -0.01481986 0.12577509 +O 0.83675268 1.41057342 7.37802368 -0.08385922 0.01085516 0.01695308 +O 3.70821258 1.74538508 -1.15100081 0.08073082 0.00077714 0.01201594 +O 1.05709732 2.53835619 2.97946625 0.02371772 0.04837092 0.08250778 +O 3.33622076 0.63680330 6.17392720 -0.08462263 -0.00191955 -0.04437598 10 -Lattice="4.1462520117 0.0001466149 -0.0002910362 0.0001466094 4.1464559501 0.0001469125 -0.0006995705 0.0003531877 9.9488095305" Properties=species:S:1:pos:R:3 material_id=wbm-2-19870 energy=-69.434 dataset=MatBench pbc="T T T" -Y 1.03670893 1.03733925 2.51714488 -Y 3.11172406 3.11055013 7.43671138 -Ge 1.03557479 3.11010199 4.97475487 -Ge 3.10876370 1.03759072 4.97431705 -Ge 3.10946091 3.10963071 1.30763721 -Ge 1.03666668 1.03732065 8.63903795 -Rh 3.10828786 3.10973901 3.69925808 -Rh 1.03608146 1.03536342 6.24845183 -Rh 1.03612460 3.11008975 -0.00087762 -Rh 3.10980185 1.03669994 -0.00191815 -4 -Lattice="3.3392782221 0.0004845261 1.9277899783999999 1.1136027784 3.1481110209 1.9276978023 -0.0001014512 -0.0001846249 3.8557556796" Properties=species:S:1:pos:R:3 material_id=wbm-1-5865 energy=-23.885 dataset=MatBench pbc="T T T" -Be 1.11295272 0.78643837 1.92812822 -Ga 3.33897926 2.36162273 5.78299815 -Fe 2.22692213 1.57430041 3.85568812 -Fe 0.00031521 0.00025487 0.00005070 -7 -Lattice="4.0846552243 -0.00025761400000000003 0.0009468780000000001 -0.0005171238 3.9366590544 -1.1638098543 0.0016778801000000001 0.11437685460000001 7.6286337279000005" Properties=species:S:1:pos:R:3 material_id=wbm-2-19784 energy=-61.675 dataset=MatBench pbc="T T T" -Sr -0.00028641 -0.00156070 -0.00124020 -Re 2.04332622 3.24467673 3.73522385 -Re -0.00008667 2.78741235 2.19144018 -Re 2.04442683 0.80678612 2.73062118 -Re 0.00132593 1.26344659 4.27525468 -Ge 2.04196002 2.33788686 0.67020613 -Ge 2.04212680 1.71394454 5.79485958 -6 -Lattice="3.9728937646 0.0012217126 -0.0003147372 0.0012217407 3.9723110116 0.0002688206 -0.0005142809 0.00041484800000000005 5.9661122405" Properties=species:S:1:pos:R:3 material_id=wbm-1-11694 energy=-25.407 dataset=MatBench pbc="T T T" -Cd 2.98095191 2.98114935 1.94501512 -Cd 0.99208978 0.99352966 4.02338626 -Co 2.98015870 0.99366633 -0.00004742 -Co 0.99470164 2.97935793 0.00021529 -Ge 2.97978425 2.98024054 4.66821794 -Ge 0.99363167 0.99348406 1.29529951 -4 -Lattice="3.8977227963 0.0004664757 2.2509552678 1.2996075632 3.6749018162000002 2.251082034 0.0007162452000000001 0.0006616898 4.5006699305" Properties=species:S:1:pos:R:3 material_id=wbm-1-24694 energy=-13.64 dataset=MatBench pbc="T T T" -Li 1.29779700 0.92020620 2.24846421 -Cd 2.59937960 1.83751789 4.50124753 -Cd 0.00051460 0.00027082 -0.00026544 -Os 3.89936831 2.75605373 6.75461455 +Lattice="3.54183224 0.0 0.0 0.0 7.20831426 -2.63997146 0.0 -0.17732194 10.31161514" Properties=species:S:1:pos:R:3:forces:R:3 energy=-62.01300542 dataset=MPtrj index=27 pbc="T T T" +Fe 2.65637418 0.79776171 0.59099244 0.00000000 -0.05372184 0.13174829 +Fe 0.88545806 6.23323061 7.08065124 0.00000000 0.05372184 -0.13174829 +Te 2.65637418 1.97207689 4.42787290 0.00000000 0.10059732 -0.14965265 +Te 0.88545806 5.05891543 3.24377078 0.00000000 -0.10059732 0.14965265 +Te 2.65637418 0.31460352 8.31482641 0.00000000 -0.16123896 0.01609266 +Te 0.88545806 6.71638880 -0.64318273 0.00000000 0.16123896 -0.01609266 +Te 0.88545806 3.65242657 7.33248654 0.00000000 0.11762981 -0.22946888 +Te 2.65637418 3.37856575 0.33915714 0.00000000 -0.11762981 0.22946888 +Ta 0.88545806 2.31444640 2.18869590 0.00000000 0.01256719 -0.02982881 +Ta 2.65637418 4.71654592 5.48294778 0.00000000 -0.01256719 0.02982881 +80 +Lattice="6.35403173 0.0 0.0 0.0 11.6091766 0.0 0.0 0.0 26.55928606" Properties=species:S:1:pos:R:3:forces:R:3 energy=-367.25111211 dataset=MPtrj index=28 pbc="T T T" +Cu 4.38985870 9.95124246 19.91946455 0.00971389 -0.00801376 0.00000000 +Cu 1.72620437 4.12376110 13.22463025 -0.02513308 -0.02486346 -0.01304953 +Cu 1.96417303 1.65793414 6.63982152 -0.00971389 0.00801376 0.00000000 +Cu 4.90322024 1.68082720 13.22463025 -0.02513308 0.02486346 -0.01304953 +Cu 1.45081149 9.92834940 13.33465581 0.02513308 -0.02486346 0.01304953 +Cu 4.62782736 7.48541550 13.33465581 0.02513308 0.02486346 0.01304953 +Cu 1.72620437 4.12376110 0.05501278 -0.02513308 -0.02486346 0.01304953 +Cu 5.14118889 4.14665416 6.63982152 -0.00971389 -0.00801376 0.00000000 +Cu 4.62782736 7.48541550 26.50427328 0.02513308 0.02486346 -0.01304953 +Cu 4.90322024 1.68082720 0.05501278 -0.02513308 0.02486346 0.01304953 +Cu 1.21284284 7.46252244 19.91946455 0.00971389 0.00801376 0.00000000 +Cu 1.45081149 9.92834940 26.50427328 0.02513308 -0.02486346 -0.01304953 +P 0.89631808 5.23948539 11.41602812 -0.01102296 -0.01015111 0.00188856 +P 2.60431008 0.60705557 4.75996109 0.00037448 -0.00117412 -0.00548638 +P 2.14190260 1.51156309 16.09177530 0.00192099 -0.01001180 -0.00114731 +P 5.31891847 4.29302521 23.74715379 0.00192099 0.01001180 0.00114731 +P 4.06528389 0.79190176 15.11906110 0.00003755 -0.00497650 0.00337704 +P 5.45771365 6.36969121 15.14325794 0.01102296 0.01015111 -0.00188856 +P 5.46576370 6.59649006 11.44022496 -0.00003755 -0.00497650 -0.00337704 +P 5.46576370 6.59649006 1.83941807 -0.00003755 -0.00497650 0.00337704 +P 4.07333394 0.56510291 11.41602812 -0.01102296 0.01015111 0.00188856 +P 5.45771365 6.36969121 24.69567115 0.01102296 0.01015111 0.00188856 +P 0.88826803 5.01268654 15.11906110 0.00003755 0.00497650 0.00337704 +P 4.21212913 10.09761351 2.81213227 -0.00192099 0.01001180 -0.00114731 +P 2.14190260 1.51156309 23.74715379 0.00192099 -0.01001180 0.00114731 +P 0.89631808 5.23948539 1.86361491 -0.01102296 -0.01015111 -0.00188856 +P 2.28069779 11.04407369 24.69567115 0.01102296 -0.01015111 0.00188856 +P 4.21212913 10.09761351 10.46751076 -0.00192099 0.01001180 0.00114731 +P 0.57270578 6.41164387 18.03960412 -0.00037448 -0.00117412 -0.00548638 +P 0.57270578 6.41164387 21.79932497 -0.00037448 -0.00117412 0.00548638 +P 5.78132595 5.19753273 4.75996109 0.00037448 0.00117412 -0.00548638 +P 2.60431008 0.60705557 8.51968194 0.00037448 -0.00117412 0.00548638 +P 2.28874784 10.81727484 1.83941807 -0.00003755 0.00497650 0.00337704 +P 4.07333394 0.56510291 1.86361491 -0.01102296 0.01015111 -0.00188856 +P 1.03511326 7.31615139 10.46751076 -0.00192099 -0.01001180 0.00114731 +P 2.28874784 10.81727484 11.44022496 -0.00003755 0.00497650 -0.00337704 +P 5.78132595 5.19753273 8.51968194 0.00037448 0.00117412 0.00548638 +P 3.74972165 11.00212103 18.03960412 -0.00037448 0.00117412 -0.00548638 +P 1.03511326 7.31615139 2.81213227 -0.00192099 -0.01001180 -0.00114731 +P 5.31891847 4.29302521 16.09177530 0.00192099 0.01001180 -0.00114731 +P 4.06528389 0.79190176 24.71986799 0.00003755 -0.00497650 -0.00337704 +P 2.28069779 11.04407369 15.14325794 0.01102296 -0.01015111 -0.00188856 +P 3.74972165 11.00212103 21.79932497 -0.00037448 0.00117412 0.00548638 +P 0.88826803 5.01268654 24.71986799 0.00003755 0.00497650 -0.00337704 +S 4.28457462 5.92207700 9.84324059 0.00332483 0.00201101 -0.00287821 +S 1.10755875 11.49168790 3.43640244 0.00332483 -0.00201101 0.00287821 +S 3.86792112 10.50836905 8.43922643 0.00023448 0.00884624 0.00559654 +S 5.82271236 7.66089169 16.74315746 0.01288986 0.00895519 0.00044763 +S 3.86792112 10.50836905 4.84041660 0.00023448 0.00884624 -0.00559654 +S 2.48611061 1.10080755 18.12005963 -0.00023448 -0.00884624 -0.00559654 +S 2.06945711 5.68709960 23.12288362 -0.00332483 -0.00201101 -0.00287821 +S 2.64569650 9.75287321 23.09577163 0.01288986 -0.00895519 -0.00044763 +S 0.69090526 6.90539585 4.84041660 0.00023448 -0.00884624 -0.00559654 +S 4.28457462 5.92207700 3.43640244 0.00332483 0.00201101 0.00287821 +S 3.70833523 1.85630339 3.46351443 -0.01288986 0.00895519 0.00044763 +S 3.70833523 1.85630339 9.81612860 -0.01288986 0.00895519 -0.00044763 +S 1.10755875 11.49168790 9.84324059 0.00332483 -0.00201101 -0.00287821 +S 5.24647298 0.11748870 23.12288362 -0.00332483 0.00201101 -0.00287821 +S 2.64569650 9.75287321 16.74315746 0.01288986 -0.00895519 0.00044763 +S 0.53131937 3.94828491 9.81612860 -0.01288986 -0.00895519 -0.00044763 +S 5.24647298 0.11748870 16.71604547 -0.00332483 0.00201101 0.00287821 +S 2.06945711 5.68709960 16.71604547 -0.00332483 -0.00201101 0.00287821 +S 0.69090526 6.90539585 8.43922643 0.00023448 -0.00884624 0.00559654 +S 5.66312647 4.70378075 18.12005963 -0.00023448 0.00884624 -0.00559654 +S 2.48611061 1.10080755 21.71886946 -0.00023448 -0.00884624 0.00559654 +S 5.82271236 7.66089169 23.09577163 0.01288986 0.00895519 -0.00044763 +S 5.66312647 4.70378075 21.71886946 -0.00023448 0.00884624 0.00559654 +S 0.53131937 3.94828491 3.46351443 -0.01288986 -0.00895519 0.00044763 +Cl 4.01185405 3.84906279 0.21457911 -0.02654855 -0.00277025 -0.00193043 +Cl 0.83483818 1.95552551 13.06506392 -0.02654855 0.00277025 0.00193043 +Cl 2.84791940 3.81743800 6.63982152 0.02180364 -0.00652729 0.00000000 +Cl 2.34217768 7.76011381 26.34470695 0.02654855 0.00277025 0.00193043 +Cl 5.51919355 9.65365109 13.49422214 0.02654855 -0.00277025 -0.00193043 +Cl 0.32909646 9.62202630 19.91946455 -0.02180364 -0.00652729 0.00000000 +Cl 5.51919355 9.65365109 26.34470695 0.02654855 -0.00277025 0.00193043 +Cl 3.50611233 7.79173860 19.91946455 -0.02180364 0.00652729 0.00000000 +Cl 2.34217768 7.76011381 13.49422214 0.02654855 0.00277025 -0.00193043 +Cl 0.83483818 1.95552551 0.21457911 -0.02654855 0.00277025 -0.00193043 +Cl 4.01185405 3.84906279 13.06506392 -0.02654855 -0.00277025 0.00193043 +Cl 6.02493527 1.98715030 6.63982152 0.02180364 0.00652729 0.00000000 +21 +Lattice="6.14304471 0.0 0.08332649 0.0 8.43309801 0.0 0.07360462 0.0 5.76435874" Properties=species:S:1:pos:R:3:forces:R:3 energy=-163.17721533 dataset=MPtrj index=29 pbc="T T T" +Sm 1.02209714 2.10827450 5.41689684 -0.00088093 0.00000000 -0.04816171 +Sm 2.65477692 6.32482351 2.79171915 -0.00157363 0.00000000 -0.03100006 +Sm 3.46880446 2.10827450 3.28125301 0.00922929 0.00000000 0.07734944 +Sm 5.76795863 6.32482351 0.24513938 -0.00222558 0.00000000 -0.03286590 +Tm -0.02660829 -0.00066326 2.88084769 -0.01725363 0.03629659 0.02560605 +Tm -0.02660829 4.21721227 2.88084769 -0.01725363 -0.03629659 0.02560605 +Tm 2.99446810 -0.19194347 -0.00049073 -0.01018670 -0.00021863 -0.01620524 +Tm 2.99446810 4.40849247 -0.00049073 -0.01018670 0.00021863 -0.01620524 +Mg 4.52697174 2.10827450 0.46120997 -0.07763381 0.00000000 -0.00164823 +O 0.36735912 6.32482351 3.68533275 -0.04537878 0.00000000 -0.01194017 +O 1.17431178 4.87621250 1.10785475 0.03449288 0.01650891 0.04084157 +O 1.17431178 7.77343452 1.10785475 0.03449288 -0.01650891 0.04084157 +O 1.91859467 3.83492045 3.90090820 0.05004295 -0.01903283 0.00389038 +O 1.91859467 0.38162855 3.90090820 0.05004295 0.01903283 0.00389038 +O 2.70016401 2.10827450 1.17214274 0.00526773 0.00000000 -0.00806651 +O 3.57017506 6.32482351 4.91404539 -0.01758121 0.00000000 -0.00951919 +O 4.28047537 7.77245240 1.76519882 0.01360550 -0.03722752 -0.05066198 +O 4.28047537 4.87719461 1.76519882 0.01360550 0.03722752 -0.05066198 +O 5.02111736 0.65802072 4.84910101 0.01086070 0.00956793 0.01576849 +O 5.02111736 3.55852828 4.84910101 0.01086070 -0.00956793 0.01576849 +O 5.69471057 2.10827450 2.07648768 -0.03234649 0.00000000 0.02737379 +41 +Lattice="5.1706678 -0.01020362 -1.04391487 -2.76087246 6.42246242 -0.88980367 0.00348972 -0.01151497 10.28810761" Properties=species:S:1:pos:R:3:forces:R:3 energy=-231.96493023 dataset=MPtrj index=30 pbc="T T T" +H 3.60199830 2.58280609 6.26517006 3.30730988 2.43823140 2.70732966 +H -1.18871324 3.81793774 2.08921901 -3.30730988 -2.43823140 -2.70732966 +H -1.24029726 4.23292960 7.74398845 1.20895179 -1.95939636 0.92163966 +H 3.65358232 2.16781423 0.61040062 -1.20895179 1.95939636 -0.92163966 +H 0.01764511 6.23920740 -0.06739780 0.69331502 0.32694194 -1.04082678 +H 3.47287135 0.36961473 7.49791199 0.74973273 0.18997169 -0.86528832 +H 0.02260167 2.49301962 9.22425837 -0.23797452 -0.26300479 0.03471133 +H 2.39068339 3.90772421 -0.86986930 0.23797452 0.26300479 -0.03471133 +H 0.74299156 2.49056502 0.29788107 0.22583351 0.28651887 0.66917719 +H 1.67029350 3.91017881 8.05650800 -0.22583351 -0.28651887 -0.66917719 +H 2.08252197 3.22452999 1.78546420 -0.26019880 -0.52964054 -0.30075415 +H 0.33076309 3.17621384 6.56892487 0.26019880 0.52964054 0.30075415 +H 1.27143846 4.42167818 2.15261339 -0.64699105 0.88503579 0.12157935 +H 1.14184660 1.97906565 6.20177568 0.64699105 -0.88503579 -0.12157935 +H -1.82271631 2.09878139 5.05342857 -1.43325672 -0.41187917 0.12118145 +H -0.93466643 4.31216606 4.34487537 1.43325672 0.41187917 -0.12118145 +H 2.39563995 0.16153643 8.42178687 -0.69331502 -0.32694194 1.04082678 +H -1.05958629 6.03112910 0.85647708 -0.74973273 -0.18997169 0.86528832 +O 0.46917505 1.90200893 -0.40941749 0.05411636 0.55374927 -0.68468585 +O 3.35356677 0.34774218 8.46548319 -0.48760281 0.14253507 -0.49378495 +O -0.94028171 6.05300165 -0.11109412 0.48760281 -0.14253507 0.49378495 +O 3.15568700 3.12616817 0.40576669 4.82841037 0.16188989 4.02308952 +O -0.74589166 3.28609063 -2.33948523 -4.82841037 -0.16188989 -4.02308952 +O 1.19155675 2.96298770 6.08118059 -1.37785387 0.28449423 0.93016997 +O 2.39331719 1.81313987 4.26727021 3.19231787 0.49688524 -0.73086122 +O 0.01996787 4.58760396 4.08711886 -3.19231787 -0.49688524 0.73086122 +O 1.02503895 6.12597511 2.21606398 0.07125091 0.00128179 -0.09352953 +O 1.38824611 0.27476872 6.13832509 -0.07125091 -0.00128179 0.09352953 +O -2.06908176 5.85357832 7.51925998 0.28808603 -0.29372344 -0.14002865 +O 4.48236682 0.54716551 0.83512909 -0.28808603 0.29372344 0.14002865 +O 2.56525572 4.49249888 4.39041911 0.52724735 0.15337738 -0.17210175 +O -0.15197066 1.90824495 3.96396996 -0.52724735 -0.15337738 0.17210175 +O 4.09658812 0.28335207 5.76910174 0.30037480 0.11242471 0.13528651 +O -1.68330306 6.11739176 2.58528733 -0.30037480 -0.11242471 -0.13528651 +O 1.94411001 4.49873490 8.76380656 -0.05411636 -0.55374927 0.68468585 +O 1.22172831 3.43775613 2.27320848 1.37785387 -0.28449423 -0.93016997 +Mg 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 2.58707876 -0.01085929 4.62209637 0.00000000 0.00000000 0.00000000 +Al 1.20664253 3.20037191 4.17719453 0.00000000 0.00000000 0.00000000 +P 4.89399145 0.46464164 2.31778981 0.25684039 0.17828835 0.38453414 +P -2.48070639 5.93610219 6.03659926 -0.25684039 -0.17828835 -0.38453414 12 -Lattice="4.1563740679 -2.66628e-05 0.0006082156 5.4079900000000004e-05 5.8007389297 -0.00028980440000000003 0.0010537948 -0.0003909458 7.1999876433" Properties=species:S:1:pos:R:3 material_id=wbm-4-9576 energy=-70.95 dataset=MatBench pbc="T T T" -Nb 3.11761376 2.89996103 1.79985877 -Nb 1.03994369 -0.00062761 5.39962346 -Nb 3.11760324 -0.00041403 1.80072002 -Nb 1.03995147 2.89974896 5.40033089 -Ga 1.03924657 1.44844744 0.59975734 -Ga 3.11796091 1.44893208 4.20005884 -Ga 1.03983647 4.34914735 3.00001499 -Ga 3.11855151 4.34962921 6.60031052 -Cu 1.03905500 4.35204223 0.60036876 -Cu 3.11800972 1.45113612 6.60036176 -Cu 1.03929658 1.45230315 3.00006238 -Cu 3.11776869 4.35087726 4.20066559 +Lattice="3.85285545 -2e-08 -0.0 -1.92642828 5.39372955 0.0 0.0 -0.0 12.72126966" Properties=species:S:1:pos:R:3:forces:R:3 energy=-64.01460854 dataset=MPtrj index=31 pbc="T T T" +Si -0.00000027 2.62260088 12.02368001 0.00000000 -0.01656442 -0.00578913 +Si 1.92642744 2.77112865 0.69758965 -0.00000000 0.01656442 0.00578913 +Si -0.00000027 2.62260088 7.05822448 0.00000000 -0.01656442 0.00578913 +Si 1.92642744 2.77112865 5.66304518 -0.00000000 0.01656442 -0.00578913 +Si 1.92642763 0.76377146 2.00122020 -0.00000000 0.02078957 -0.06519091 +Si -0.00000046 4.62995807 10.72004946 0.00000000 -0.02078957 0.06519091 +Si 1.92642763 0.76377146 4.35941463 -0.00000000 0.02078957 0.06519091 +Si -0.00000046 4.62995807 8.36185503 0.00000000 -0.02078957 -0.06519091 +Si -0.00000005 0.31248297 11.56846222 -0.00000000 0.00023525 0.02189266 +Si 1.92642722 5.08124656 1.15280744 0.00000000 -0.00023525 -0.02189266 +Si -0.00000005 0.31248297 7.51344227 -0.00000000 0.00023525 -0.02189266 +Si 1.92642722 5.08124656 5.20782739 0.00000000 -0.00023525 0.02189266 +4 +Lattice="-1.909797 1.909797 4.389788 1.909797 -1.909797 4.389788 1.909797 1.909797 -4.389788" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.78390601 dataset=MPtrj index=32 pbc="T T T" +Li 0.00000000 1.90979700 2.19489400 -0.00000000 0.00000000 0.00000000 +Li 1.90979700 0.00000000 2.19489400 0.00000000 -0.00000000 -0.00000000 +Li 0.00000000 0.00000000 4.38978800 0.00000000 -0.00000000 0.00000000 +W 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 8 -Lattice="4.4727403717 -0.0001339842 1.9976386109000002 -0.8921910636 4.3803977014 1.9963413395 -0.0015566456000000002 -0.0074254617 6.0088675939" Properties=species:S:1:pos:R:3 material_id=wbm-5-16569 energy=-58.795 dataset=MatBench pbc="T T T" -Ti -0.47806345 2.14499933 7.07520368 -Ti 1.37408391 4.42157878 2.92222408 -Ti 2.68390032 3.27898579 6.00187268 -Ti 0.89247880 1.09154804 4.00612405 -P 3.13238723 1.08999370 4.99982414 -S -0.00102007 -0.00162316 0.00090253 -S 1.79088324 2.19024920 1.99897933 -S 0.45013693 3.28318078 4.99975347 +Lattice="4.96710812 0.0 0.0 0.0 6.89317872 0.0 0.0 0.0 3.35713067" Properties=species:S:1:pos:R:3:forces:R:3 energy=-57.29293648 dataset=MPtrj index=33 pbc="T T T" +C 2.53438357 4.13657422 1.90345683 -0.27380490 0.35697190 0.08202731 +C -0.05082951 2.75660450 0.22489150 0.27380490 -0.35697190 0.08202731 +C 0.05082951 6.20319386 1.45367384 -0.27380490 -0.35697190 -0.08202731 +C 2.43272455 0.68998486 3.13223917 0.27380490 0.35697190 -0.08202731 +O 4.82645889 3.78176797 3.09040503 0.29677359 0.16745260 -0.10088254 +O 2.62420329 3.11141075 1.41183969 -0.29677359 -0.16745260 -0.10088254 +O 2.34290483 6.55800011 0.26672564 0.29677359 -0.16745260 0.10088254 +O 0.14064923 0.33517861 1.94529098 -0.29677359 0.16745260 0.10088254 +18 +Lattice="0.0 0.0 -6.02078262 -4.49446275 -7.78463687 -0.0 -4.4925561 7.78353606 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-118.35937777 dataset=MPtrj index=34 pbc="T T T" +Zr -4.49298620 2.59421755 -3.01020039 0.00115050 -0.00217872 -0.00035145 +Zr -4.49386717 -2.59503173 -3.01020039 -0.00246208 -0.00009300 -0.00035145 +Zr -4.49403265 -2.59531836 -6.02059170 -0.00115050 0.00217872 -0.00035145 +Zr -4.49315168 2.59393092 -6.02059170 0.00246208 0.00009300 -0.00035145 +Zr -5.74461585 5.61490523 -4.51568348 -0.00089247 -0.00154581 0.00031787 +Zr -6.48349857 -0.00068012 -4.51560172 -0.00098026 -0.00003754 0.00033778 +Zr -5.74585852 -5.61631456 -4.51560172 0.00045762 -0.00086769 0.00033778 +Zr -3.24240300 -5.61600604 -1.50529217 0.00089247 0.00154581 0.00031787 +Zr -2.50352028 -0.00042069 -1.50521041 0.00098026 0.00003754 0.00033778 +Zr -3.24116033 5.61521375 -1.50521041 -0.00045762 0.00086769 0.00033778 +In -4.49262046 7.78342458 -3.01087478 -0.00404123 -0.00699961 -0.00101547 +In -4.49439839 -7.78452539 -0.00048347 0.00404123 0.00699961 -0.00101547 +Pb -2.76613494 -4.79108567 -4.51553922 -0.06756224 -0.11702122 0.00030802 +Pb -3.45579777 -0.00042625 -4.51549707 0.12907201 0.00306446 0.00020847 +Pb -2.76502636 4.79051465 -4.51549707 -0.06188210 0.11331186 0.00020847 +Pb -6.22088391 4.78998486 -1.50514791 0.06756224 0.11702122 0.00030802 +Pb -5.53122108 -0.00067456 -1.50510576 -0.12907201 -0.00306446 0.00020847 +Pb -6.22199249 -4.79161546 -1.50510576 0.06188210 -0.11331186 0.00020847 +26 +Lattice="9.09610984 8.59e-06 0.09949201 6.52e-06 6.84068574 -7.8e-07 0.04059412 -6.6e-07 5.24402411" Properties=species:S:1:pos:R:3:forces:R:3 energy=-151.90726417 dataset=MPtrj index=35 pbc="T T T" +Na 0.76075868 1.71017436 4.00807059 -0.01510523 0.00009795 0.01587863 +Na 2.36446163 0.03339671 1.33425138 0.02377237 -0.00840107 0.00383022 +Na 2.36447272 3.38696423 1.33422554 0.02372633 0.00864751 0.00388371 +Na 6.77225844 3.45372233 4.00925987 -0.02178299 -0.00853823 -0.00419965 +Na 6.77217141 6.80726310 4.00920025 -0.02171070 0.00878622 -0.00412829 +Na 8.37597432 5.13052691 1.33539251 0.01687900 0.00014840 -0.01640431 +Ni 3.15612284 5.13046276 4.15452361 0.01515212 -0.02057529 0.00584062 +Ni 5.98045214 1.71021982 1.18928746 -0.03609584 0.01771412 -0.00208054 +As 3.82862885 1.71018509 3.73252189 0.03477026 -0.00040136 -0.00473199 +As 5.30811246 5.13051008 1.61100479 -0.03286820 0.00059575 0.00474695 +C 0.58869326 5.13051702 3.82075396 0.01523646 0.00015936 -0.00811774 +C 8.54805419 1.71018520 1.52273195 -0.01470792 0.00008779 0.00565953 +O 0.74150103 1.71018226 1.52899123 0.03548562 0.00014309 0.03825903 +O 1.15897159 5.13052123 4.99551775 -0.00388636 0.00004240 -0.05873857 +O 1.35149714 5.13052267 2.76471047 -0.00914214 0.00000981 -0.01464373 +O 2.82444679 0.36240250 4.13270225 0.00428960 0.02461324 0.00211845 +O 2.82445613 3.05796076 4.13270637 0.00414109 -0.02428699 0.00219185 +O 4.09610013 1.71017388 2.01912097 -0.00343520 0.00029930 0.05460130 +O 3.78077642 5.13053439 0.84044297 0.03700012 -0.00007762 0.02044792 +O 5.35595685 1.71016181 4.50312569 -0.03593028 0.00032751 -0.02115105 +O 5.04061387 5.13052335 3.32439110 0.00485056 -0.00008119 -0.05445513 +O 6.31226694 3.78273360 1.21077791 -0.00240936 0.02458410 -0.00243411 +O 6.31227328 6.47829712 1.21078362 -0.00253192 -0.02444470 -0.00235223 +O 7.78523691 1.71017647 2.57876019 0.01096303 0.00021695 0.01510696 +O 7.97775218 1.71018003 0.34796344 0.00618606 0.00021301 0.05925537 +O 8.39523532 5.13052010 3.81448171 -0.03284649 0.00011994 -0.03838320 +30 +Lattice="3.52734 -6.150142 0.0 3.52734 6.150142 0.0 0.0 0.0 9.20397" Properties=species:S:1:pos:R:3:forces:R:3 energy=-259.02691673 dataset=MPtrj index=36 pbc="T T T" +Y 3.52734000 -3.99765380 4.60198500 0.00000000 0.00760248 -0.00000000 +Y 3.52734000 3.99765380 0.00000000 0.00000000 -0.00760248 -0.00000000 +Y 3.52734000 -3.99765380 0.00000000 0.00000000 0.00760248 -0.00000000 +Y 3.52734000 3.99765380 4.60198500 0.00000000 -0.00760248 -0.00000000 +Y 3.52734000 0.00000000 4.60198500 0.00000000 0.00000000 -0.00000000 +Y 3.52734000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 +Si 2.02552208 1.50345756 2.30099250 -0.04022495 -0.00568318 -0.00000000 +Si 5.02915792 1.50345756 6.90297750 0.04022495 -0.00568318 -0.00000000 +Si 6.46507806 0.00000000 2.30099250 -0.00255146 0.00000000 -0.00000000 +Si 5.02915792 -1.50345756 6.90297750 0.04022495 0.00568318 -0.00000000 +Si 0.58960194 0.00000000 6.90297750 0.00255146 0.00000000 -0.00000000 +Si 2.02552208 -1.50345756 2.30099250 -0.04022495 0.00568318 -0.00000000 +N 4.21967924 0.00000000 6.90297750 0.01172143 0.00000000 -0.00000000 +N 3.21158311 -4.69091626 6.90297750 0.03099909 -0.00014349 -0.00000000 +N 3.21158311 4.69091626 6.90297750 0.03099909 0.00014349 -0.00000000 +N 3.84309689 -4.69091626 2.30099250 -0.03099909 -0.00014349 -0.00000000 +N 2.83500076 0.00000000 2.30099250 -0.01172143 0.00000000 -0.00000000 +N 3.84309689 4.69091626 2.30099250 -0.03099909 0.00014349 -0.00000000 +O 2.43921557 2.21281494 0.86782392 -0.01238164 0.01668819 -0.01460969 +O 4.61546443 2.21281494 8.33614608 0.01238164 0.01668819 0.01460969 +O 4.61546443 2.21281494 5.46980892 0.01238164 0.01668819 -0.01460969 +O 2.43921557 -2.21281494 0.86782392 -0.01238164 -0.01668819 -0.01460969 +O 5.66764526 0.00000000 3.76052125 -0.03692914 0.00000000 0.01871392 +O 4.61546443 -2.21281494 8.33614608 0.01238164 -0.01668819 0.01460969 +O 4.61546443 -2.21281494 5.46980892 0.01238164 -0.01668819 -0.01460969 +O 1.38703474 0.00000000 5.44344875 0.03692914 -0.00000000 -0.01871392 +O 1.38703474 0.00000000 8.36250625 0.03692914 -0.00000000 0.01871392 +O 5.66764526 0.00000000 0.84146375 -0.03692914 0.00000000 -0.01871392 +O 2.43921557 -2.21281494 3.73416108 -0.01238164 -0.01668819 0.01460969 +O 2.43921557 2.21281494 3.73416108 -0.01238164 0.01668819 0.01460969 +20 +Lattice="5.48146702 4.64286746 -0.1996401 -5.48146702 4.64286746 0.1996401 -2.24886302 0.0 5.26844826" Properties=species:S:1:pos:R:3:forces:R:3 energy=-114.26321523 dataset=MPtrj index=37 pbc="T T T" +Li -4.00683088 3.94399575 4.41200847 0.02739047 0.01276525 0.06479552 +Li -2.88239937 5.34173917 1.77778434 0.02739047 -0.01276525 0.06479552 +Li 0.63353635 3.94399575 3.49066392 -0.02739047 0.01276525 -0.06479552 +Li 1.75796786 5.34173917 0.85643979 -0.02739047 -0.01276525 -0.06479552 +V -1.68664726 0.86603611 3.95133620 0.00000000 -0.16403067 0.00000000 +V -1.68664726 6.79330763 3.95133620 0.00000000 0.17592188 0.00000000 +V -0.56221575 2.49242729 1.31711207 0.00000000 -0.17592188 0.00000000 +V -0.56221575 8.41969881 1.31711207 0.00000000 0.16403067 0.00000000 +F -5.83504907 3.87640735 3.66739589 0.17979511 -0.01540383 0.10497108 +F -4.71061756 5.40932757 1.03317176 0.17979511 0.01540383 0.10497108 +F -3.01296857 2.31267617 4.50571152 -0.21471468 0.20771862 -0.16611135 +F -3.10253664 5.35005747 3.66635194 -0.26973262 -0.19362161 -0.03060647 +F -1.88853706 6.97305875 1.87148739 -0.21471468 -0.20771862 -0.16611135 +F -1.97810513 3.93567745 1.03212781 -0.26973262 0.19362161 -0.03060647 +F -0.27075789 5.35005747 4.23632045 0.26973262 -0.19362161 0.03060647 +F -0.36032596 2.31267617 3.39696087 0.21471468 0.20771862 0.16611135 +F 0.85367362 3.93567745 1.60209632 0.26973262 0.19362161 0.03060647 +F 0.76410555 6.97305875 0.76273674 0.21471468 -0.20771862 0.16611135 +F 2.46175454 3.87640735 4.23527650 -0.17979511 -0.01540383 -0.10497108 +F 3.58618605 5.40932757 1.60105237 -0.17979511 0.01540383 -0.10497108 9 -Lattice="5.7204709862000005 -0.0002544493 3.2995682435 1.9068555918999999 5.3929396184 3.299097529 -0.0008535006000000001 -0.0011803003000000001 6.6006151112" Properties=species:S:1:pos:R:3 material_id=wbm-1-10606 energy=-24.808 dataset=MatBench pbc="T T T" -Tl 1.90704870 1.34839739 3.30077806 -Tl 5.72295732 4.04701764 9.89775071 -Cu 0.00108517 -0.00183460 0.00017451 -Cl 4.79043093 1.31878801 4.91842652 -Cl 1.86529698 1.31820489 6.59931084 -Cl 5.75927659 4.07528326 6.59748873 -Cl 2.83872666 4.07238038 4.91385577 -Cl 4.78614045 1.31816973 8.28636137 -Cl 2.83492945 4.06961284 8.28297703 +Lattice="0.0 0.0 -5.023516 -4.095161 -7.093027 0.0 -4.095161 7.093027 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-25.44412119 dataset=MPtrj index=38 pbc="T T T" +Lu -3.33755621 0.00000000 0.00000000 -0.20852924 0.00000000 0.00000000 +Lu -2.42638289 4.20261850 0.00000000 0.10426462 -0.18059162 0.00000000 +Lu -2.42638289 -4.20261850 0.00000000 0.10426462 0.18059162 0.00000000 +Mg -6.13864634 0.00000000 -2.51175800 0.00515592 0.00000000 -0.00000000 +Mg -1.02583783 1.77680326 -2.51175800 -0.00257796 0.00446516 -0.00000000 +Mg -1.02583783 -1.77680326 -2.51175800 -0.00257796 -0.00446516 -0.00000000 +Tl -4.09516100 -2.36434706 -2.51175800 0.00000000 0.00000000 0.00000000 +Tl -4.09516100 2.36434706 -2.51175800 0.00000000 0.00000000 0.00000000 +Tl 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4 -Lattice="3.9225272984 0.0014200408 2.2647195362 1.3092194629 3.6974978149 2.2643765827 0.0008321450000000001 0.0001682713 4.5279976723" Properties=species:S:1:pos:R:3 material_id=wbm-2-30779 energy=-21.554 dataset=MatBench pbc="T T T" -Na 3.92373763 2.77408744 6.79292207 -Tm 1.30724535 0.92500105 2.26319737 -Rh 2.61730411 1.84938409 4.52938723 -Rh 1.31064332 3.69781900 6.79250826 -11 -Lattice="4.8811894949 3.0793000000000003e-06 2.0867075878 2.4402410157 4.872690074 1.0440024645000001 -0.0048423296000000005 0.0010693018 6.7800133697" Properties=species:S:1:pos:R:3 material_id=wbm-3-8314 energy=-72.912 dataset=MatBench pbc="T T T" -La 6.61378317 4.87537414 4.78852565 -La 0.68037598 0.00368083 5.17133517 -B 5.51715964 3.58135870 7.35875868 -B 1.82833807 1.73073832 2.49792370 -B 4.26620790 3.13915187 3.53834224 -B 3.07855052 1.29346596 6.31447057 -Pt 2.40596941 2.44072679 4.50792325 -Pt 1.28926744 2.43562539 7.11595369 -Pt 2.32174507 -0.00136713 1.33088822 -Pt 3.72990266 2.43585338 8.15877800 -Pt 4.84703545 2.43526846 5.55083931 -10 -Lattice="3.9834683662 -0.0004904003 0.0006645629 -0.0009705377000000001 6.7432953655 -0.0013695366 0.0011706243 -0.0013695238000000002 6.7500275773" Properties=species:S:1:pos:R:3 material_id=wbm-1-35312 energy=-55.448 dataset=MatBench pbc="T T T" -Y 1.99309649 2.15160409 5.53436611 -Y 1.99182673 1.22160928 2.16164142 -Y 1.99168863 5.52251266 4.58994190 -Y 1.99200302 4.59175384 1.21576826 -Cu -0.00041080 5.89036514 2.51400713 -Cu 0.00053691 4.22718558 5.89337656 -Cu 0.00130627 0.85415116 4.23610116 -Cu 0.00060230 2.51259990 0.85560124 -Ni -0.00073385 3.36801008 3.37284301 -Ni -0.00207861 -0.00210629 -0.00335639 -8 -Lattice="3.9178266856 0.0007907894 0.0018414450000000001 0.00029898690000000004 3.7444598809 -0.9640324867000001 0.0041012156 0.38592425620000004 9.2111593998" Properties=species:S:1:pos:R:3 material_id=wbm-1-53550 energy=-50.12 dataset=MatBench pbc="T T T" -Lu 0.98303029 3.74639414 6.74778374 -Lu 2.93739169 0.39068158 1.49850863 -Si 0.98124316 1.13294489 4.38641448 -Si 2.94153208 2.99420456 3.86570811 -Si 2.94195249 2.09787532 8.09690321 -Si 0.97827827 2.03734739 0.15139879 -Pt 2.94190205 1.49613219 5.80102157 -Pt 0.98357754 2.62911966 2.44813492 +Lattice="0.0 3.72704105 0.0 0.0 0.0 3.5726708 3.72704105 0.0 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.19239376 dataset=MPtrj index=39 pbc="T T T" +Ca 1.86352052 1.86352052 1.78633540 -0.00000000 0.00000000 0.00000000 +H 0.00000000 1.86352052 0.00000000 0.00000000 -0.00000000 -0.00000000 +H 1.86352052 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 +Pd 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 +18 +Lattice="-4.91051817 -4.94446092 5.15213384 -4.91051817 4.94446092 -5.15213384 4.91051817 -4.94446092 -5.15213384" Properties=species:S:1:pos:R:3:forces:R:3 energy=-120.9318075 dataset=MPtrj index=40 pbc="T T T" +Y -3.10201297 -2.07937479 -5.15213389 -0.24433442 0.07461809 0.00000000 +Y -1.80850520 -2.86508613 0.00000005 0.24433442 -0.07461809 0.00000000 +Y -1.80850515 -7.02383576 0.00000000 0.24433442 0.07461809 0.00000000 +Y -3.10201302 2.07937484 -5.15213384 -0.24433442 -0.07461809 -0.00000000 +Y -4.91051822 -1.88991739 -1.93730902 0.00000000 0.36317337 -0.01328470 +Y 0.00000005 -3.05454353 -3.21482482 0.00000000 -0.36317337 0.01328470 +Y -0.00000000 -3.05454348 -7.08944292 0.00000000 -0.36317337 -0.01328470 +Y -4.91051817 -1.88991744 1.93730908 -0.00000000 0.36317337 0.01328470 +Y -2.99423309 -4.94446087 -3.01788172 0.06038506 -0.00000000 -0.30603309 +Y -1.91628508 -0.00000005 -2.13425212 -0.06038506 -0.00000000 0.30603309 +Y -1.91628513 0.00000000 -8.17001551 -0.06038506 0.00000000 -0.30603309 +Y -2.99423304 -4.94446092 3.01788167 0.06038506 -0.00000000 0.30603309 +Co -6.09896846 0.00000000 0.00000000 0.32407185 -0.00000000 0.00000000 +Co -3.72206788 0.00000000 0.00000000 -0.32407185 -0.00000000 0.00000000 +Co 0.00000000 -4.94446092 -1.14145690 -0.00000000 0.00000000 0.43417863 +Co -4.91051817 0.00000000 -4.01067694 0.00000000 0.00000000 -0.43417863 +Co 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Bi 0.00000000 0.00000000 -5.15213384 0.00000000 -0.00000000 0.00000000 6 -Lattice="4.6268479322000005 0.0499746066 -1.6329118775 -2.8017754184 3.8955630211 -1.0770559548 0.19044421920000001 -0.047093393000000004 4.9105169591" Properties=species:S:1:pos:R:3 material_id=wbm-3-74475 energy=-50.232 dataset=MatBench pbc="T T T" -Ti 1.06167074 0.66601688 1.69139886 -Ti 2.87680547 1.31085917 -0.98855399 -Ti -0.86065670 2.59159098 3.19090293 -Ti 0.95484602 3.22974799 0.50971276 -Mn 1.55906220 2.91097054 2.87638707 -Mn 0.45527562 0.98591258 -0.67823416 -9 -Lattice="4.0114844721 -0.0004890225 -1.1270133034 -0.8456746328 6.7272887798 4.6340540936 0.1594304094 -0.08929082470000001 8.2063635509" Properties=species:S:1:pos:R:3 material_id=wbm-3-50276 energy=-41.465 dataset=MatBench pbc="T T T" -K 2.30648977 4.61245395 8.13554099 -K 1.02132016 2.02726906 3.57767816 -Sc -0.00062921 -0.00080862 0.00082957 -Cl 2.98703740 4.24957033 2.88136063 -Cl -0.18876308 5.93013426 6.97040425 -Cl 0.33735024 2.38760336 8.83228209 -Cl 3.51223007 0.70986937 4.74364330 -O 2.16920370 0.34226092 0.01471285 -O 1.15672193 6.29168304 11.69716547 -12 -Lattice="4.0586797442 0.0001704556 0.0005614187000000001 0.0002787315 6.7548760969 0.0005127051 0.0010538643 0.0005944267 7.8947960775" Properties=species:S:1:pos:R:3 material_id=wbm-4-2000 energy=-83.998 dataset=MatBench pbc="T T T" -Er 3.04236318 6.60783452 2.52657861 -Er 1.01574947 0.15242557 5.37117236 -Er 3.04369488 3.22752583 1.42227098 -Er 1.01380730 3.52582631 6.47099572 -Al 3.04619064 5.77886967 7.41713315 -Al 1.01538394 0.96943964 0.48062669 -Al 3.04488571 2.40596147 4.42741089 -Al 1.01575503 4.35326787 3.47007898 -Os 3.04446798 4.91978075 4.94315208 -Os 1.01567710 1.84415119 2.94593680 -Os 3.04636629 1.53592998 6.89926368 -Os 1.01573252 5.21283310 1.00060132 +Lattice="3.70391242 0.0 0.0 0.0 3.70391242 0.0 0.0 0.0 11.95296483" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.76125945 dataset=MPtrj index=41 pbc="T T T" +Zn 2.77793431 0.92597810 2.98824121 0.00000000 0.00000000 0.00000000 +Zn 0.92597810 2.77793431 8.96472362 0.00000000 0.00000000 0.00000000 +Cl 0.92597810 0.92597810 4.36244716 0.00000000 0.00000000 -0.03395912 +Cl 2.77793431 2.77793431 7.59051767 0.00000000 0.00000000 0.03395912 +Cl 2.77793431 2.77793431 1.61403526 0.00000000 0.00000000 0.03395912 +Cl 0.92597810 0.92597810 10.33892957 0.00000000 0.00000000 -0.03395912 +25 +Lattice="4.27356267 5.66082449 -3.61922491 4.3280457 -5.65915902 -3.553154 0.23589665 0.04599074 -7.57051484" Properties=species:S:1:pos:R:3:forces:R:3 energy=-179.57168047 dataset=MPtrj index=42 pbc="T T T" +Cs 4.52999882 2.80080335 -9.20717554 0.02442443 0.04127364 -0.04701075 +Cs 4.34710093 -3.22501898 -5.51038333 0.00877498 0.01753282 -0.04150537 +Ca 4.35216595 5.57957939 -9.59510135 0.07872455 -0.01974349 0.08518222 +Tm 4.61106860 -2.78683785 -9.36449625 0.11766870 0.04256080 0.01937510 +Tm 4.28779215 3.28434818 -5.45665154 -0.02790692 0.00734000 0.07451031 +W 2.78653822 0.02316858 -7.49950565 -0.03572409 -0.16668090 -0.06110792 +W 6.01143826 0.10876418 -7.27432337 0.08218255 -0.12401017 0.08458109 +W 6.15684264 -0.03170075 -11.06479989 0.08013380 0.15765211 -0.08806093 +W 2.59703265 0.10684056 -3.71834287 -0.19843329 0.08812510 -0.05834861 +O 2.85004117 0.68393526 -9.41872180 -0.03776809 -0.00048854 -0.17516730 +O 6.05211499 -0.69633880 -5.36557275 -0.00868286 -0.00588606 0.14692166 +O 6.10603629 0.63658681 -9.24988194 -0.05297774 0.00869998 -0.03225994 +O 2.57701903 -0.61504138 -5.54059242 -0.03412241 -0.00338208 0.16262381 +O 6.96916843 -1.61101129 -10.40422485 -0.08895936 -0.04928538 0.03297260 +O 1.72726003 1.64947494 -4.33431858 -0.01757760 -0.14133023 0.03727429 +O 1.84349919 -1.50871934 -8.08806340 0.06604429 0.02659855 0.01699207 +O 7.02131166 1.57681183 -6.60187070 0.03430056 0.04258595 -0.00007847 +O 4.56902179 -1.17383803 -7.81256432 0.05747041 -0.09030867 -0.00285876 +O 4.24867798 1.25856940 -6.89719679 -0.00763844 0.15936338 0.02017775 +O 4.37691840 -1.14161894 -10.78532610 0.00244034 0.05340378 -0.11683569 +O 4.39864620 1.17230659 -4.04022957 -0.05932363 -0.00603990 0.05314163 +O 1.40720820 1.35132600 -7.03343675 -0.02617914 0.02505378 -0.02370143 +O 7.50962423 -1.12273070 -7.59776370 0.01122227 -0.06257152 0.01924838 +O 7.53904312 1.14757422 -11.51654089 -0.01762692 -0.07954693 0.00929675 +O 1.21971672 -1.10086756 -3.28781098 0.04953362 0.07908398 -0.11536249 +32 +Lattice="4.95410879 -0.00557524 -0.09963528 -0.0095797 7.64002853 -0.00227516 -0.12527043 -0.00227739 9.46729467" Properties=species:S:1:pos:R:3:forces:R:3 energy=-234.88863214 dataset=MPtrj index=43 pbc="T T T" +Ca 4.83487083 2.88602139 7.70232711 0.02709258 -0.00662962 0.00406891 +Ca -0.07948957 6.75920820 6.37422211 0.03475628 0.07321917 -0.04183454 +Ca -0.00842828 4.66384502 1.64592090 -0.01393580 0.02591262 -0.07123421 +Ca 4.88779314 0.90167598 3.04947913 0.00511471 0.02923750 0.00465833 +Si 2.47898877 5.67437077 8.56818333 0.03380003 0.01512050 0.02607841 +Si 2.56782546 5.77089433 3.86447713 -0.11047116 -0.18599689 0.05005010 +Si 2.32186148 1.95671449 0.76512662 -0.03119912 0.01442779 -0.12557230 +B 2.61137591 0.75834311 7.71411293 -0.01400727 0.01013318 -0.02435243 +B 2.10164956 4.50839209 6.27733000 0.02136839 0.00116310 -0.00625946 +B 2.11519690 6.92343718 1.56092130 -0.00515488 0.00805815 0.05240815 +B 2.72614752 3.04423102 3.13924325 -0.02957042 0.01195054 0.01805480 +B 2.37345865 1.92162056 5.50923293 -0.01139323 0.01932054 -0.02923269 +O 1.26517021 0.97507596 5.26200424 -0.08440108 0.03737276 -0.02795799 +O 3.66882965 4.62812583 8.91902259 0.04075526 -0.01319049 0.02604547 +O 3.70663863 6.85844968 4.22502894 0.16379173 0.03536932 0.06331442 +O 1.19416100 3.06785215 0.42151467 -0.06958308 -0.04976907 -0.01257140 +O 1.16332995 0.76222666 7.54828845 -0.03442976 0.01072178 0.06588974 +O 3.55047709 4.59581723 6.50838195 0.02190302 0.03665188 -0.05842621 +O 3.57430061 6.88102176 1.78536158 0.04187731 -0.08462228 -0.02284694 +O 1.28112025 3.01216904 2.90273850 -0.04382739 -0.04183540 0.02720629 +O 1.69031848 3.10359719 6.11171210 -0.01428958 0.01911183 0.01697202 +O 3.14439626 7.02210880 7.87930920 -0.01866688 -0.00862906 -0.00519579 +O 3.27770723 4.41302173 3.27165571 0.00559472 -0.05056009 0.00671559 +O 1.57496876 0.62383975 1.37909135 -0.00337771 -0.07811595 0.01505253 +O 3.06134769 1.57091472 8.88244175 -0.02347103 0.10455847 -0.05831786 +O 1.65114877 5.37707774 5.17834084 0.06753583 0.01510783 0.04121372 +O 1.73143431 6.05138818 0.43547501 -0.00917335 0.01149266 0.06323691 +O 3.10119194 2.19573062 4.27269669 0.02975386 0.01929476 -0.05299843 +O 3.28661409 1.33604793 6.51294435 -0.01229715 0.01205599 0.00286728 +O 1.38477095 5.02269021 7.49462349 0.04709197 -0.03517711 0.04358695 +O 1.44739808 6.35821046 2.78612451 0.02330887 0.02534797 -0.00218043 +O 3.42156435 2.49069468 1.89881496 -0.03449566 0.01889763 0.01156110 +24 +Lattice="6.18660745 0.19196054 -3.12638095 0.75371549 5.11881504 -3.58991964 0.57900281 -0.6746796 10.24628283" Properties=species:S:1:pos:R:3:forces:R:3 energy=-144.06290679 dataset=MPtrj index=44 pbc="T T T" +Ca 1.59900909 2.57635313 5.77539791 0.08243887 -0.01237777 -0.00673109 +Ca 5.92031666 2.05974285 -2.24541567 -0.08243887 0.01237777 0.00673109 +B 2.85168944 2.96226550 -1.42328806 -0.11926618 -0.01994982 0.02324601 +B 4.66763631 1.67383048 4.95327030 0.11926618 0.01994982 -0.02324601 +B 0.93602670 4.35875110 -0.78808357 -0.11969773 0.00122140 0.06050010 +B 6.58329905 0.27734488 4.31806581 0.11969773 -0.00122140 -0.06050010 +O 6.69659853 4.11137554 0.88999184 0.01951291 -0.11497622 0.06309988 +O 0.82272722 0.52472044 2.63999040 -0.01951291 0.11497622 -0.06309988 +O 6.55462414 4.65861498 -5.26652299 -0.03822859 0.00267881 0.00744704 +O 0.96470161 -0.02251900 8.79650523 0.03822859 -0.00267881 -0.00744704 +O 6.20002760 4.41248788 -2.75885167 -0.04411820 0.05323268 -0.04622985 +O 1.31929815 0.22360810 6.28883391 0.04411820 -0.05323268 0.04622985 +O 1.73347468 3.18175597 -0.51430770 0.12765782 -0.08427444 -0.05153512 +O 5.78585726 1.45434020 4.04428681 -0.12765782 0.08427444 0.05153512 +O 2.53816561 3.53542669 -2.70889295 -0.02400576 0.05345100 0.01413459 +O 4.98116014 1.10066929 6.23887519 0.02400576 -0.05345100 -0.01413459 +O 4.19320209 3.31351625 -1.02653892 0.16351404 0.01003287 -0.07915938 +O 3.32612366 1.32257973 4.55652116 -0.16351404 -0.01003287 0.07915938 +O 4.26631890 3.05837491 5.14710272 -0.02451763 0.11153787 0.05613101 +O 3.25300685 1.57772107 -1.61712048 0.02451763 -0.11153787 -0.05613101 +O 2.44697208 2.96775952 2.47018922 0.03433214 0.06276916 -0.04207447 +O 5.07235367 1.66833646 1.05979302 -0.03433214 -0.06276916 0.04207447 +O 3.04617404 4.05843285 2.43920110 0.00850957 0.02159516 0.01445515 +O 4.47315171 0.57766313 1.09078114 -0.00850957 -0.02159516 -0.01445515 +20 +Lattice="5.25004448 0.0 0.0 0.0 6.63810765 -1.86009629 0.0 0.17799186 8.83793543" Properties=species:S:1:pos:R:3:forces:R:3 energy=-148.21945556 dataset=MPtrj index=45 pbc="T T T" +Ba -0.04276959 1.83722328 5.08966963 0.10730686 0.15193997 0.06302570 +Ba 2.58225265 4.97887623 1.88816951 0.10730686 -0.15193997 -0.06302570 +Ca 2.59085406 5.16282129 6.35957056 -0.18167078 0.08553793 0.01556631 +Ca -0.03416818 1.65327822 0.61826858 -0.18167078 -0.08553793 -0.01556631 +C 0.03153003 5.00083948 -0.39903078 -0.73305682 -0.49519337 0.35916989 +C 2.60581815 1.67390271 2.77051932 1.17268014 0.08423011 -0.16905523 +C 2.65655227 1.81526003 7.37686992 -0.73305682 0.49519337 -0.35916989 +C -0.01920409 5.14219680 4.20731982 1.17268014 -0.08423011 0.16905523 +O 4.70914631 4.13253445 0.39868881 0.49799905 0.08397438 -0.32984284 +O 3.95503748 5.10065518 4.30023491 -1.19267928 -0.12049960 0.45005133 +O 1.33001524 1.71544433 2.67760423 -1.19267928 0.12049960 -0.45005133 +O 3.35352072 2.42474503 2.00835349 0.03921014 -0.32848158 -0.13007473 +O 0.72849848 4.39135448 4.96948565 0.03921014 0.32848158 0.13007473 +O 1.92343659 0.97267446 8.04684008 -0.20414149 -0.23333841 0.22560552 +O 2.08412407 2.68356506 6.57915033 0.49799905 -0.08397438 0.32984284 +O 3.94043816 1.80168601 7.47038695 0.67341895 -0.17931684 0.31692975 +O 3.18321049 0.90863153 3.64135235 -0.17906677 -0.15797013 0.23191208 +O 4.54845883 5.84342505 -1.06900094 -0.20414149 0.23333841 -0.22560552 +O 1.31541592 5.01441350 -0.49254781 0.67341895 0.17931684 -0.31692975 +O 0.55818825 5.90746798 3.33648679 -0.17906677 0.15797013 -0.23191208 +18 +Lattice="7.79058898 -0.03341345 -0.01698632 -1.71391221 2.66121687 4.15206157 -0.64719113 -3.06844478 4.1464192" Properties=species:S:1:pos:R:3:forces:R:3 energy=-103.5931335 dataset=MPtrj index=46 pbc="T T T" +Li -0.54624398 -0.15913176 2.07420272 0.00504522 0.01668923 -0.00423874 +Li 0.42321479 -1.37199689 4.86569967 0.03548076 0.01031398 0.00891056 +Li 1.17670657 0.11691038 6.91880681 0.01088333 0.01254744 -0.01327057 +Li 2.44511805 0.55273799 3.02624462 -0.04819417 -0.00351920 -0.00171312 +Li 2.98436759 -0.99337935 5.25524983 0.04819417 0.00351920 0.00171312 +Li 4.25277907 -0.55755174 1.36268764 -0.01088333 -0.01254744 0.01327057 +Li 5.00627085 0.93135553 3.41579478 -0.03548076 -0.01031398 -0.00891056 +Li 5.97572962 -0.28150960 6.20729173 -0.00504522 -0.01668923 0.00423874 +Cr 0.19204939 1.54816151 4.38609249 -0.07727485 -0.00819526 0.01826353 +Cr 5.23743625 -1.98880287 3.89540196 0.07727485 0.00819526 -0.01826353 +O -1.47185270 1.20743006 4.90892074 -0.08443988 -0.03372994 -0.00354057 +O 0.43123282 1.65963054 2.60089948 0.01943976 -0.00627071 -0.04087031 +O 1.47326016 0.35032546 4.90582923 0.02840033 -0.00809357 0.00478039 +O 2.57709212 0.42748170 0.89937333 0.00377943 0.00928290 0.01626975 +O 2.85239352 -0.86812306 7.38212112 -0.00377943 -0.00928290 -0.01626975 +O 3.95622548 -0.79096682 3.37566522 -0.02840033 0.00809357 -0.00478039 +O 4.99825282 -2.10027190 5.68059497 -0.01943976 0.00627071 0.04087031 +O 6.90133834 -1.64807142 3.37257371 0.08443988 0.03372994 0.00354057 +20 +Lattice="0.00854713 -0.12009241 7.30192926 -1.93823321 7.7812851 -0.12971402 -8.74682485 -0.09119098 1.78094873" Properties=species:S:1:pos:R:3:forces:R:3 energy=-77.05676211 dataset=MPtrj index=47 pbc="T T T" +Pb -4.82811443 6.02223952 5.55670073 0.27074098 -0.10082237 -0.13833777 +Pb -5.84839650 1.54776219 3.39646324 -0.27074098 0.10082237 0.13833777 +Pb -9.21109628 4.83874216 6.68719601 -0.27580472 -0.67867194 -0.45867748 +Pb -1.46541465 2.73125955 2.26596796 0.27580472 0.67867194 0.45867748 +Pb -8.24286706 0.96135644 7.05749521 -0.29213984 0.64120585 0.12529670 +Pb -2.43364387 6.60864527 1.89566876 0.29213984 -0.64120585 -0.12529670 +Cl -2.67655873 4.40109572 6.88968028 -0.02481845 0.31727791 -0.10499536 +Cl -7.99995220 3.16890599 2.06348369 0.02481845 -0.31727791 0.10499536 +Cl -4.22050801 3.95795179 2.95647925 0.01242902 -0.20739462 -0.22685468 +Cl -6.45600292 3.61204992 5.99668472 -0.01242902 0.20739462 0.22685468 +Cl -1.82357959 0.54332587 7.05340859 0.14695122 -0.02011798 -0.07361431 +Cl -8.85293134 7.02667584 1.89975538 -0.14695122 0.02011798 0.07361431 +Cl -3.21590886 0.32677515 3.02039543 -0.05338582 0.11423010 -0.11103021 +Cl -7.46060207 7.24322656 5.93276854 0.05338582 -0.11423010 0.11103021 +O -9.68582064 4.81787984 4.47960427 -0.22113114 -0.18852752 0.31611410 +O -0.99069029 2.75212187 4.47355970 0.22113114 0.18852752 -0.31611410 +O -4.91001316 1.85832204 1.27545377 0.24013151 0.15016519 0.15217249 +O -5.76649777 5.71167967 7.67771020 -0.24013151 -0.15016519 -0.15217249 +F -8.43992187 0.96206160 4.44998468 0.04067642 -0.16724553 0.09853299 +F -2.23658906 6.60794011 4.50317929 -0.04067642 0.16724553 -0.09853299 +45 +Lattice="-7.2330436 -0.0 -7.2330436 7.2330436 -7.2330436 -0.0 -7.2330436 -7.2330436 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-194.22463424 dataset=MPtrj index=48 pbc="T T T" +Al -0.00754927 -3.60897253 -3.60897253 -0.02814367 0.02814367 0.02814367 +Al -3.60897253 -0.00754927 -3.60897253 0.02814367 -0.02814367 0.02814367 +Al -3.60897253 -3.60897253 -0.00754927 0.02814367 0.02814367 -0.02814367 +Al -0.00754927 -0.00754927 -0.00754927 -0.02814367 -0.02814367 -0.02814367 +Al -4.66720131 -2.75583409 -2.75583402 -0.00103300 0.00110326 0.00110326 +Al -6.18236402 -8.09373138 -2.75583402 0.00103300 -0.00110326 0.00110326 +Al 1.05067951 -2.75583409 -0.86068778 0.00103300 0.00110326 -0.00110326 +Al 2.56584222 -8.09373138 -0.86068778 -0.00103300 -0.00110326 -0.00110326 +Al -2.75583402 -2.75583409 -4.66720131 0.00110326 0.00110326 -0.00103300 +Al -8.09373138 -2.75583409 -6.18236409 -0.00110326 0.00110326 0.00103300 +Al -2.75583409 -8.09373138 -6.18236409 0.00110326 -0.00110326 0.00103300 +Al -8.09373131 -8.09373138 -4.66720131 -0.00110326 -0.00110326 -0.00103300 +Al -2.75583402 -4.66720138 -2.75583402 0.00110326 -0.00103300 0.00110326 +Al 4.47720951 -6.18236409 -0.86068778 0.00110326 0.00103300 -0.00110326 +Al -8.09373131 -6.18236409 -2.75583402 -0.00110326 0.00103300 0.00110326 +Al -0.86068778 -4.66720138 -0.86068778 -0.00110326 -0.00103300 -0.00110326 +Al -2.56508514 -11.71318379 -4.48014012 -0.00160831 -0.00270113 -0.00270113 +Al -1.05143659 -6.36942528 -4.48014012 0.00160831 0.00270113 -0.00270113 +Al -8.28448026 -11.71318379 -6.36942528 0.00160831 -0.00270113 0.00270113 +Al -9.79812881 -6.36942528 -6.36942528 -0.00160831 0.00270113 0.00270113 +Al -4.48014019 -11.71318379 -2.56508521 -0.00270113 -0.00270113 -0.00160831 +Al 0.86361839 -11.71318379 -1.05143659 0.00270113 -0.00270113 0.00160831 +Al -4.48014012 -6.36942528 -1.05143659 -0.00270113 0.00270113 0.00160831 +Al 0.86361832 -6.36942528 -2.56508521 0.00270113 0.00270113 -0.00160831 +Al -4.48014012 -9.79812881 -4.48014012 -0.00270113 -0.00160831 -0.00270113 +Al -11.71318379 -8.28448026 -6.36942528 -0.00270113 0.00160831 0.00270113 +Al 0.86361839 -8.28448026 -4.48014012 0.00270113 0.00160831 -0.00270113 +Al -6.36942528 -9.79812881 -6.36942528 0.00270113 -0.00160831 0.00270113 +Al -1.80826090 -9.04130450 -3.83294054 0.00000000 -0.00000000 0.00428584 +Al -9.04130450 -9.04130450 -7.01662486 0.00000000 -0.00000000 -0.00428584 +Al -1.80826090 -11.06598414 -1.80826090 0.00000000 0.00428584 0.00000000 +Al -1.80826090 -7.01662486 -1.80826090 0.00000000 -0.00428584 0.00000000 +Al -3.83294054 -9.04130450 -1.80826090 0.00428584 -0.00000000 0.00000000 +Al 0.21641874 -9.04130450 -1.80826090 -0.00428584 -0.00000000 0.00000000 +Al -5.42478270 -5.42478270 -3.41027330 -0.00000000 -0.00000000 -0.01719627 +Al 1.80826090 -5.42478270 -0.20624850 0.00000000 -0.00000000 0.01719627 +Al -5.42478270 -3.41027330 -5.42478270 0.00000000 -0.01719627 0.00000000 +Al -5.42478270 -7.43929210 -5.42478270 0.00000000 0.01719627 0.00000000 +Al -3.41027330 -5.42478270 -5.42478270 -0.01719627 -0.00000000 0.00000000 +Al -7.43929210 -5.42478270 -5.42478270 0.01719627 -0.00000000 0.00000000 +Al -1.80826090 -1.80826090 -1.80826090 0.00000000 -0.00000000 0.00000000 +V -7.23299572 -3.61656961 -3.61656961 0.00703045 -0.00703045 -0.00703045 +V -3.61656961 -7.23299572 -3.61656961 -0.00703045 0.00703045 -0.00703045 +V 3.61647392 -3.61656961 0.00004781 -0.00703045 -0.00703045 0.00703045 +V 0.00004781 -7.23299572 0.00004781 0.00703045 0.00703045 0.00703045 +5 +Lattice="4.131861 0.0 0.0 0.0 4.131861 0.0 -2.06593 -2.06593 4.875725" Properties=species:S:1:pos:R:3:forces:R:3 energy=-30.17435329 dataset=MPtrj index=49 pbc="T T T" +Ca 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.03522039 +Si 0.00000041 0.00000041 3.99565664 -0.00000004 -0.00000004 -0.36990339 +Si 2.06593076 0.00000026 2.52426035 0.00000003 0.00000003 0.31296006 +Si 0.00000026 2.06593076 2.52426035 0.00000003 0.00000003 0.31296006 +Ir 2.06593065 2.06593065 1.43014766 -0.00000002 -0.00000002 -0.22079634 12 -Lattice="4.6995301354 -0.000873507 -2.0315798117 -0.8606994783 4.6155030755 -2.0258435038 -0.023411497 -0.0314600964 6.4198037106" Properties=species:S:1:pos:R:3 material_id=wbm-3-36055 energy=-65.316 dataset=MatBench pbc="T T T" -Li 0.52030123 3.45049667 1.19268854 -Li 1.89429726 2.27203415 4.38470970 -Ca -0.00068671 -0.00050133 0.00209305 -Tb 3.29834227 1.13695715 1.17830350 -F 2.80375833 0.05534020 2.96159843 -F 0.39351334 1.11427795 4.48420876 -F 3.80518408 4.34954471 -1.71497378 -F 1.33323265 1.82518250 0.66772117 -F -0.30956562 2.93594396 2.81255368 -F 3.25593783 1.44845151 -0.99926081 -F 2.70725909 2.60799282 2.70346938 -F 1.27179113 3.99622131 -1.47026712 -16 -Lattice="2.8440995466 0.0001678424 -0.0002071552 0.0002392798 4.5733868563 -0.00041360290000000004 -0.0005665899 -0.0008956465 9.9088414689" Properties=species:S:1:pos:R:3 material_id=wbm-1-21369 energy=-119.009 dataset=MatBench pbc="T T T" -Ti 0.71022015 2.50585260 6.24627205 -Ti 0.71271409 4.35409399 1.29311286 -Ti 2.13444036 2.06417115 3.66447775 -Ti 2.13245193 0.22330008 8.61681691 -H 0.71232192 4.32923870 3.86783362 -H 0.70914757 2.53364011 8.82479701 -H 2.13063675 0.23878127 6.04322382 -H 2.13277690 2.04959807 1.09443411 -O 0.71166380 0.76342886 3.01876249 -O 0.71047106 1.52026351 7.97251692 -O 2.13235786 3.80871046 6.88546379 -O 2.13363498 3.04708287 1.92808318 -O 0.71313901 3.34739851 4.41474633 -O 0.70978676 3.51275379 9.36768920 -O 2.13098879 1.22272170 5.49032156 -O 2.13342596 1.06023683 0.53721417 -6 -Lattice="3.6914739178 -0.0001531967 -0.0003168472 -0.0001530762 3.6940189092 -0.00045052680000000003 -0.0006120935 -0.0008780962 7.0763443445" Properties=species:S:1:pos:R:3 material_id=wbm-3-72121 energy=-60.509 dataset=MatBench pbc="T T T" -Ta 0.92294438 0.92225831 4.53885697 -Ta 2.76638282 2.77106021 2.53728641 -Ta 0.92367300 2.77062892 -0.00045221 -Ta 2.76923199 0.92368125 -0.00068295 -Si 0.92256150 0.92345633 1.95333240 -Si 2.76794466 2.76875592 5.12204594 -10 -Lattice="3.8117644597 -0.00046422600000000004 -6.394300000000001e-05 -1.9062842444 3.3021284057 0.00010625000000000001 -0.0002520513 0.0003505451 15.6032552752" Properties=species:S:1:pos:R:3 material_id=wbm-1-11131 energy=-51.072 dataset=MatBench pbc="T T T" -Co 0.00037817 0.00060241 12.99337737 -Co 0.00009362 0.00086811 5.19234353 -Co 0.00000034 -0.00107196 2.60953658 -Co -0.00063054 0.00095334 10.41101562 -Sb 1.90610542 1.10091022 11.70211512 -Sb -0.00150764 2.20051592 3.90122908 -Te 1.90605312 1.10115074 6.44551498 -Te -0.00048052 2.20177404 14.24788502 -Te -0.00113515 2.20187797 9.15724252 -Te 1.90630355 1.09916448 1.35614350 +Lattice="9.30260983 0.0 0.0 0.0 5.79286296 -0.0 0.0 0.0 5.33936329" Properties=species:S:1:pos:R:3:forces:R:3 energy=-30.10433656 dataset=MPtrj index=50 pbc="T T T" +Mg 1.52032487 1.02794718 4.00452247 -0.02838990 0.05803379 -0.00000000 +Mg 3.13098004 3.92437866 4.00452247 0.02838990 0.05803379 -0.00000000 +Mg 1.52032487 4.76491578 1.33484082 -0.02838990 -0.05803379 0.00000000 +Mg 3.13098004 1.86848430 1.33484082 0.02838990 -0.05803379 0.00000000 +Mg 6.17162979 3.92437866 4.00452247 -0.02838990 0.05803379 -0.00000000 +Mg 7.78228496 1.02794718 4.00452247 0.02838990 0.05803379 -0.00000000 +Mg 6.17162979 1.86848430 1.33484082 -0.02838990 -0.05803379 0.00000000 +Mg 7.78228496 4.76491578 1.33484082 0.02838990 -0.05803379 0.00000000 +Sb 0.00000000 4.04160790 4.00452247 0.00000000 0.09984983 -0.00000000 +Sb 0.00000000 1.75125506 1.33484082 0.00000000 -0.09984983 0.00000000 +Sb 4.65130491 1.14517642 4.00452247 0.00000000 0.09984983 -0.00000000 +Sb 4.65130491 4.64768654 1.33484082 0.00000000 -0.09984983 0.00000000 8 -Lattice="4.435377021 0.0001842919 2.3596118077 1.5896554609 4.1413882122 2.3602002976 0.0002875235 0.0009574148 5.3462918487" Properties=species:S:1:pos:R:3 material_id=wbm-1-16173 energy=-31.737 dataset=MatBench pbc="T T T" -Ni 3.01320474 2.07082622 5.03340098 -Pd 0.00036384 0.00077671 0.00074624 -F 3.50303459 0.56834177 6.03214591 -F 2.86820430 3.06756068 6.60872801 -F 4.81027761 2.56368083 4.88075039 -F 3.15690098 1.07597177 3.45784228 -F 2.52134622 3.57194560 4.03379343 -F 1.21528774 1.57975115 5.18395659 -9 -Lattice="3.1101570819 0.0001695494 0.9581349529000001 1.124816494 5.0513447118 1.8748283787000002 0.0075102839 -0.0178143705 5.5031022043" Properties=species:S:1:pos:R:3 material_id=wbm-4-4110 energy=-66.858 dataset=MatBench pbc="T T T" -Ho 3.11077577 -0.00609817 0.94653993 -B 2.22834577 0.33599114 3.82292770 -B 2.01477231 4.69914351 4.51671118 -B 1.47616910 2.25302588 6.26691113 -B 2.29025039 3.28213260 3.62231265 -B 1.95283933 1.75145926 4.71651350 -B 2.76685992 2.78268234 2.07163721 -Ru 3.36428474 3.31178275 5.66047802 -Ru 0.87580793 1.72486489 2.67839080 -11 -Lattice="3.5322069154999998 0.0004325738 0.8642024788 -0.5665865074 5.1088404838 2.3224398851 -0.0915087484 -0.0027350878 8.0392919027" Properties=species:S:1:pos:R:3 material_id=wbm-2-16611 energy=-67.813 dataset=MatBench pbc="T T T" -Tm 0.99113597 1.81447558 3.85626431 -Tm 2.07467888 3.60147367 7.07697171 -Pb 0.00312097 0.14674500 7.89053859 -F 3.08791168 1.44197899 2.92781443 -F 0.45352782 2.22348584 6.04440450 -F 0.55287286 4.73776154 5.63994951 -F 1.28812850 3.63717372 2.63114668 -F 2.50774549 0.67741759 5.29682635 -F 2.60806500 3.19385674 4.88478661 -F -0.02452778 3.97031589 8.00398689 -F 1.77587089 1.77473877 8.29671629 +Lattice="6.07764602 1.04733028 0.0 -2.13180847 5.78706031 0.0 0.0 0.0 4.05342417" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.90423991 dataset=MPtrj index=51 pbc="T T T" +Mg -0.90363840 5.68021725 1.01335604 -0.00222935 0.02927311 0.00000000 +Mg 2.67953266 2.40699049 1.01335604 -0.02646593 -0.01270588 0.00000000 +Mg 1.97640000 5.69331556 1.01335604 -0.06350217 0.03666299 0.00000000 +Mg 0.79000785 3.87994676 3.04006813 -0.02820437 0.07325282 0.00000000 +Mg 5.08543596 1.84038531 3.04006813 -0.07754100 -0.01220071 0.00000000 +Mg 3.86669044 4.60195604 3.04006813 0.02894064 -0.01670888 0.00000000 +Zn -0.49180830 2.56207576 1.01335604 -0.06479906 0.03741175 0.00000000 +B 2.78072999 0.67267519 3.04006813 0.23380125 -0.13498520 0.00000000 +2 +Lattice="3.885332 0.0 0.0 0.0 3.885332 0.0 0.0 0.0 3.885332" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.33844384 dataset=MPtrj index=52 pbc="T T T" +Pr 1.94266600 1.94266600 1.94266600 -0.00000000 0.00000000 0.00000000 +Cd 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 +58 +Lattice="5.6728478 0.00068553 23.16717933 2.83132791 4.87253245 22.46874485 -0.00299985 0.00498607 23.16791669" Properties=species:S:1:pos:R:3:forces:R:3 energy=-423.8986799 dataset=MPtrj index=53 pbc="T T T" +Al -0.00066490 -0.00063880 -0.00175101 0.06624187 0.03423343 -0.03070801 +Al 1.40154353 0.46958312 8.99390049 0.02841576 0.24019501 1.82883933 +Al 2.83673305 0.00009250 11.58058647 -0.02778279 -0.01619078 0.00009499 +Al 2.83305602 2.87492025 20.23821791 0.02489742 0.35320730 1.87224303 +Al 1.43444418 0.47282647 20.58316859 -0.04620033 0.24373019 1.88807161 +Al 4.23536478 0.47063164 20.58289970 0.08514429 0.24991276 1.88705147 +Al 2.83474194 1.70911578 23.50976686 -0.05490565 -0.07255189 -0.28269805 +Al 2.84406937 2.20631647 26.93998078 -0.01297754 -0.27796549 -1.88611588 +Al 2.83877640 2.68266271 30.28420891 0.01067688 0.22844391 1.55004421 +Al 5.67084105 2.87668577 31.81609265 -0.00464332 0.29687551 1.82071354 +Al 4.26950482 0.47403925 32.17837328 -0.05446084 0.27204764 2.11920356 +Al 2.83067156 3.16740515 33.69844349 0.00233442 0.09749319 0.67055429 +Al 5.66998672 1.70851148 35.09154724 0.01821063 -0.02606241 -0.25588343 +Al 4.25305909 4.41664594 36.62551288 -0.41683202 -0.50887882 -1.85377779 +Al 2.83167404 1.97555835 36.97611560 -0.02190357 0.17249016 -1.95098502 +Al 5.66918790 2.20263046 38.54146311 -0.00674162 -0.38602819 -2.66526410 +Al 5.66841136 2.67883539 41.86633080 0.00629678 0.20530062 1.40643112 +Al 5.66772805 3.16826167 45.28304311 -0.01820419 0.07587179 0.60329632 +Al 4.24558747 4.41160870 48.22042679 0.32559907 -0.29371283 -1.74294315 +Al 7.08807320 4.41447137 48.19727881 -0.40550629 -0.51993077 -1.97694700 +Al 5.66153143 1.98394234 48.56846028 0.12521553 0.04984906 -1.79219665 +Al 7.07947717 4.41951359 59.79302452 0.37668973 -0.51090661 -1.85301234 +K 2.82970799 4.04523350 39.82554673 0.00253766 -0.00696507 -0.05890819 +K 6.40480302 4.48157751 51.44519217 -0.10349136 -0.06556067 -0.03626515 +O 1.48461905 0.93378908 12.58846067 0.54723196 -0.21412882 0.72113383 +O 2.83565048 0.46054367 14.79681038 0.01989600 0.09416176 0.57586858 +O 1.44354017 1.95366078 19.54801825 -0.84043334 0.32210132 -1.05630119 +O 2.83393363 1.45214517 21.72058894 0.00559412 -0.18175447 -1.29056492 +O 1.34670437 0.93642373 24.17389550 -0.52619539 -0.20112897 0.73782804 +O 2.83124752 3.48789658 23.80469675 -0.00452694 0.69566749 0.60344457 +O 4.32162752 0.93260804 24.17102633 0.51994279 -0.20354714 0.73235718 +O 2.83764245 0.43547938 26.45034243 0.10207846 1.02058633 0.87401090 +O 4.28482221 2.92471066 26.08947797 -0.74581467 -0.28372732 1.05517465 +O 5.66741813 0.45876712 26.38456077 -0.02370640 0.06373889 0.54105005 +O 2.82582474 2.43475495 28.60765167 -0.08080582 -0.00283078 0.30900542 +O 1.38588899 1.95716015 31.13449654 0.88066611 0.36314613 -1.04982945 +O 2.82317100 4.44039070 30.77245740 -0.04642142 -1.03453569 -0.88784749 +O 4.27780021 1.94639765 31.12999958 -0.80096282 0.25914175 -1.07331081 +O 2.83269656 1.38687107 33.41942824 0.02127120 -0.64753248 -0.67028331 +O 4.32150038 3.94403534 33.05042931 0.45098634 0.14417683 -0.82910948 +O 5.67014314 1.45237723 33.30427842 -0.01992710 -0.20138078 -1.32363508 +O 2.83078370 3.42695912 35.50847379 -0.00053447 0.12931069 0.90416516 +O 5.66855953 3.48723821 35.38967240 0.00142571 0.72166772 0.58697679 +O 4.18353826 0.93681333 35.75614360 -0.54729736 -0.21511368 0.72613089 +O 4.21491096 2.92814934 37.67411904 0.81739634 -0.29468141 1.16317606 +O 5.67060335 0.43233344 38.03192254 0.01312715 1.08425540 0.96548983 +O 7.12260645 2.92594025 37.67371944 -0.79960294 -0.30154072 1.14975222 +O 5.66880228 2.43763736 40.18229344 0.00130119 0.16191412 1.12411808 +O 2.82911146 4.41767148 42.42586816 -0.01780857 -0.08028842 -0.48758934 +O 4.22129168 1.95655437 42.71562443 0.81861411 0.32823359 -1.04090460 +O 5.66699940 4.43935416 42.35894354 -0.01427436 -1.09436601 -0.85323454 +O 4.17561596 3.94716860 44.63470465 -0.44892409 0.14347210 -0.76030567 +O 5.66907801 1.38659582 45.00179178 -0.00802887 -0.61245223 -0.65193535 +O 7.15859675 3.94476503 44.63398206 0.44706629 0.15160315 -0.76135975 +O 5.66866968 3.42796381 47.09073254 0.00270117 0.14188322 0.97869936 +O 7.05581009 2.93024531 49.25996707 0.81853359 -0.20779139 1.05011277 +O 5.66586881 4.41791431 54.00740429 0.02091355 -0.06436142 -0.53402999 +O 7.01244017 3.94751583 56.21960840 -0.46209205 0.18120419 -0.78909211 +30 +Lattice="6.50746751 -0.1187561 -0.61885527 -0.53465169 6.63849404 -2.46538589 0.08743331 0.2321344 8.05362575" Properties=species:S:1:pos:R:3:forces:R:3 energy=-181.97943944 dataset=MPtrj index=54 pbc="T T T" +Yb 5.21975979 4.96499851 -2.17610478 -0.06630974 0.00492466 -0.05478770 +Yb 0.84048934 1.78687383 7.14548937 0.06630974 -0.00492466 0.05478770 +P 1.79826009 5.23321837 5.96202741 0.30707255 -0.08663795 -0.40699803 +P 4.26198904 1.51865397 -0.99264282 -0.30707255 0.08663795 0.40699803 +H 2.18254155 4.98447975 4.58524496 -0.03192137 0.17353901 0.57381353 +H 3.87770758 1.76739259 0.38413963 0.03192137 -0.17353901 -0.57381353 +H 4.28304711 4.52736818 3.03960800 0.09059544 0.04735386 0.08782249 +H 1.77720202 2.22450416 1.92977659 -0.09059544 -0.04735386 -0.08782249 +H 5.17083879 3.38480690 3.73251578 -0.04165516 -0.05378505 0.09328761 +H 0.88941034 3.36706544 1.23686881 0.04165516 0.05378505 -0.09328761 +H 3.08042739 5.07858185 0.94363016 0.11085165 0.22288148 0.02719087 +H 2.97982174 1.67329049 4.02575443 -0.11085165 -0.22288148 -0.02719087 +H 2.92935630 6.02535501 2.24939824 0.00845554 -0.01056283 -0.06183717 +H 3.13089283 0.72651733 2.71998635 -0.00845554 0.01056283 0.06183717 +C 5.83721541 1.15124156 2.96769105 -0.10025405 -0.50304284 -0.72243629 +C 0.22303372 5.60063078 2.00169354 0.10025405 0.50304284 0.72243629 +O 0.75727542 6.22947130 -2.11330183 0.19863565 -0.27104166 0.17651036 +O 5.30297371 0.52240104 7.08268642 -0.19863565 0.27104166 -0.17651036 +O 3.02493125 5.21799493 -1.30422474 -0.38792883 -0.05035690 0.07006851 +O 3.03531788 1.53387741 6.27360933 0.38792883 0.05035690 -0.07006851 +O 0.96156996 3.99772031 6.36943059 0.24978473 0.39928679 0.05501774 +O 5.09867917 2.75415203 -1.40004600 -0.24978473 -0.39928679 -0.05501774 +O -0.02367095 5.02229100 0.99694581 0.13188007 0.21683220 0.64947240 +O 6.08392008 1.72958134 3.97243878 -0.13188007 -0.21683220 -0.64947240 +O 5.57412871 0.56141928 1.97487905 0.31140530 0.73314373 1.21248486 +O 0.48612042 6.19045306 2.99450554 -0.31140530 -0.73314373 -1.21248486 +O 4.87030359 4.30244025 3.81031075 -0.03384860 0.02084520 -0.11803937 +O 1.18994554 2.44943209 1.15907384 0.03384860 -0.02084520 0.11803937 +O 3.47262440 5.33955425 1.81276900 -0.06068575 -0.04902072 -0.23222737 +O 2.58762473 1.41231809 3.15661559 0.06068575 0.04902072 0.23222737 +6 +Lattice="4.36125207 0.0 0.28006962 0.0 5.68195248 0.0 1.02128099 0.0 5.08368637" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.15565574 dataset=MPtrj index=55 pbc="T T T" +Ag 2.65770162 2.87134480 2.68331760 -0.03841894 -0.06586567 0.08036471 +Ag 4.87877860 2.11271664 5.12238020 -0.28088927 -0.07382529 -0.08158507 +Ag 0.50375446 4.95369288 0.24137579 0.28088927 -0.07382529 0.08158507 +Ag 2.72483144 0.03036856 2.68043839 0.03841894 -0.06586567 -0.08036471 +S 1.35107205 1.40813510 1.26196261 0.14485251 0.13969096 -0.14857791 +S 4.03146101 4.24911134 4.10179338 -0.14485251 0.13969096 0.14857791 +41 +Lattice="4.86658736 8.42105842 0.00198646 -4.87253829 8.42429103 0.00036695 0.00097465 0.00110675 7.08859292" Properties=species:S:1:pos:R:3:forces:R:3 energy=-273.62701843 dataset=MPtrj index=56 pbc="T T T" +Si -2.78076333 5.23120166 1.74924017 -0.17422385 0.32173205 -0.08885549 +Si -1.69653642 13.51291166 5.34262117 0.04651879 0.04948648 -0.01641271 +Si -1.13542591 8.63176274 5.34312896 0.07154658 0.02752587 0.00366541 +Si 1.05198240 8.20833945 1.74858828 0.35322805 -0.01496112 -0.08158827 +Si 1.72409190 3.39865098 1.75177488 -0.08062635 -0.06475770 -0.10065089 +Si 2.81773062 11.55200625 5.34409542 -0.07383512 0.06648014 -0.01906501 +Bi -3.67421962 10.39051883 5.21026303 -0.04481343 0.01296202 0.01800384 +Bi -2.54188198 8.24997219 1.70697725 -0.01976101 -0.13758992 -0.00815178 +Bi -1.01843669 2.10820128 1.70667776 0.07050704 0.03700360 0.00041610 +Bi -0.00712985 11.22786893 0.00555386 0.00892461 0.01945436 0.00980911 +Bi -0.00691116 5.61873316 6.79657564 0.01300713 0.01522209 0.00795007 +Bi -0.00127161 11.22771524 3.47183172 0.01008564 0.02094453 0.03501853 +Bi 1.10885118 14.83313202 5.21153522 0.01680958 0.01833598 0.01906931 +Bi 2.56610110 8.47762750 5.21390156 0.02053787 -0.09590363 0.01124442 +Bi 3.54421374 6.50645287 1.70291063 -0.04536400 0.02506800 0.00139471 +O -2.92709717 6.30980055 2.99942869 0.01831920 -0.01692214 -0.09195824 +O -2.80107599 6.30692384 0.47024189 -0.01601588 -0.04655434 0.14603961 +O -2.01909931 9.23891172 6.61584752 0.03130000 0.09982395 0.04249159 +O -1.98712269 9.20147939 4.03452577 -0.00240100 0.05775958 -0.06930183 +O -1.70692063 11.85018604 5.32760251 0.02889118 0.10574751 0.01338878 +O -1.60847449 11.21199677 1.76433754 -0.02483299 -0.06030817 0.01883417 +O -1.42746417 4.35702100 1.60738382 0.23256584 -0.21899031 -0.03065563 +O -1.02506439 7.02703204 5.37668089 0.03394707 -0.09495225 -0.00376744 +O -0.72579235 13.97887760 6.61777240 0.03912452 -0.08034578 0.00586981 +O -0.71473967 4.02940314 5.37628072 0.03892477 0.06339210 0.00485723 +O -0.77462181 13.97014067 4.03099618 0.02970829 -0.03200599 -0.02065426 +O -0.37911605 7.47564738 1.60516020 -0.32671662 -0.13019913 -0.04494225 +O 0.00168120 0.00094623 5.07860585 0.00659224 0.03176498 0.02734232 +O -0.01868520 16.79998442 1.51872874 0.00206035 0.00169020 0.05590253 +O 0.31724185 9.44724371 5.32798514 -0.15574739 -0.05050289 0.01342408 +O 0.80279913 2.84958381 0.47432136 0.04105940 -0.03689522 0.10868337 +O 0.82228841 9.85130848 1.76438432 0.06651257 0.00560579 0.01877721 +O 0.77790359 12.63259718 1.76397933 -0.03281182 0.02863897 0.01906247 +O 0.86355453 2.73946908 2.99967837 -0.02397271 -0.03211754 -0.03099916 +O 1.38192509 12.39966617 5.33100833 0.14039234 -0.12557558 0.01327482 +O 1.73202275 5.79509890 5.37735612 -0.10710210 0.00239921 0.01174038 +O 1.80948053 5.01749148 1.61207553 -0.00186684 0.10794053 -0.03199362 +O 2.00099454 7.68804307 0.47295855 -0.04170061 0.09695546 0.10537131 +O 2.06724963 7.79370290 2.99428501 -0.02986222 0.03517872 -0.06129616 +O 2.74667552 10.53173157 4.03131682 -0.03489348 -0.00594508 -0.05325736 +O 2.73628585 10.47999817 6.61570743 -0.08401563 -0.00658532 0.04191894 +76 +Lattice="10.413346 0.0 0.0 0.0 10.413346 0.0 0.0 0.0 10.413346" Properties=species:S:1:pos:R:3:forces:R:3 energy=-427.0693614 dataset=MPtrj index=57 pbc="T T T" +Mn 3.48565931 3.48565931 3.48565931 -0.00683808 -0.00683808 -0.00683808 +Mn 1.72101369 6.92768669 8.69233231 0.00683808 0.00683808 -0.00683808 +Mn 6.92768669 8.69233231 1.72101369 0.00683808 -0.00683808 0.00683808 +Mn 8.69233231 1.72101369 6.92768669 -0.00683808 0.00683808 0.00683808 +Mn 6.22926358 6.22926358 6.22926358 -0.01375309 -0.01375309 -0.01375309 +Mn 9.39075542 4.18408242 1.02259058 0.01375309 0.01375309 -0.01375309 +Mn 4.18408242 1.02259058 9.39075542 0.01375309 -0.01375309 0.01375309 +Mn 1.02259058 9.39075542 4.18408242 -0.01375309 0.01375309 0.01375309 +Be 0.19632281 2.24415937 3.91348121 0.00648133 0.00596305 0.00863496 +Be 5.01035019 8.16918663 9.12015421 -0.00648133 -0.00596305 0.00863496 +Be 10.21702319 7.45083237 1.29319179 -0.00648133 0.00596305 -0.00863496 +Be 3.91348121 0.19632281 2.24415937 0.00863496 0.00648133 0.00596305 +Be 5.40299581 2.96251363 6.49986479 0.00648133 -0.00596305 -0.00863496 +Be 9.12015421 5.01035019 8.16918663 0.00863496 -0.00648133 -0.00596305 +Be 1.29319179 10.21702319 7.45083237 -0.00863496 -0.00648133 0.00596305 +Be 6.49986479 5.40299581 2.96251363 -0.00863496 0.00648133 -0.00596305 +Be 2.24415937 3.91348121 0.19632281 0.00596305 0.00863496 0.00648133 +Be 7.45083237 1.29319179 10.21702319 0.00596305 -0.00863496 -0.00648133 +Be 2.96251363 6.49986479 5.40299581 -0.00596305 -0.00863496 0.00648133 +Be 8.16918663 9.12015421 5.01035019 -0.00596305 0.00863496 -0.00648133 +Tl 0.51033726 0.51033726 0.51033726 0.01619428 0.01619428 0.01619428 +Tl 4.69633574 9.90300874 5.71701026 -0.01619428 -0.01619428 0.01619428 +Tl 9.90300874 5.71701026 4.69633574 -0.01619428 0.01619428 -0.01619428 +Tl 5.71701026 4.69633574 9.90300874 0.01619428 -0.01619428 -0.01619428 +Tl 8.50472547 8.50472547 8.50472547 -0.00247512 -0.00247512 -0.00247512 +Tl 7.11529353 1.90862053 3.29805247 0.00247512 0.00247512 -0.00247512 +Tl 1.90862053 3.29805247 7.11529353 0.00247512 -0.00247512 0.00247512 +Tl 3.29805247 7.11529353 1.90862053 -0.00247512 0.00247512 0.00247512 +F 0.11773329 0.75991392 3.42324171 0.00446063 -0.02252026 -0.07754341 +F 5.08893971 9.65343208 8.62991471 -0.00446063 0.02252026 -0.07754341 +F 10.29561271 5.96658692 1.78343129 -0.00446063 -0.02252026 0.07754341 +F 3.42324171 0.11773329 0.75991392 -0.07754341 0.00446063 -0.02252026 +F 5.32440629 4.44675908 6.99010429 0.00446063 0.02252026 0.07754341 +F 8.62991471 5.08893971 9.65343208 -0.07754341 -0.00446063 0.02252026 +F 1.78343129 10.29561271 5.96658692 0.07754341 -0.00446063 -0.02252026 +F 6.99010429 5.32440629 4.44675908 0.07754341 0.00446063 0.02252026 +F 0.75991392 3.42324171 0.11773329 -0.02252026 -0.07754341 0.00446063 +F 5.96658692 1.78343129 10.29561271 -0.02252026 0.07754341 -0.00446063 +F 4.44675908 6.99010429 5.32440629 0.02252026 0.07754341 0.00446063 +F 9.65343208 8.62991471 5.08893971 0.02252026 -0.07754341 -0.00446063 +F 2.77143914 5.18708550 4.57374983 -0.00065934 0.00890978 -0.02181100 +F 2.43523386 5.22626050 9.78042283 0.00065934 -0.00890978 -0.02181100 +F 7.64190686 10.39375850 0.63292317 0.00065934 0.00890978 0.02181100 +F 4.57374983 2.77143914 5.18708550 -0.02181100 -0.00065934 0.00890978 +F 7.97811214 0.01958750 5.83959617 -0.00065934 -0.00890978 0.02181100 +F 9.78042283 2.43523386 5.22626050 -0.02181100 0.00065934 -0.00890978 +F 0.63292317 7.64190686 10.39375850 0.02181100 0.00065934 0.00890978 +F 5.83959617 7.97811214 0.01958750 0.02181100 -0.00065934 -0.00890978 +F 5.18708550 4.57374983 2.77143914 0.00890978 -0.02181100 -0.00065934 +F 10.39375850 0.63292317 7.64190686 0.00890978 0.02181100 0.00065934 +F 0.01958750 5.83959617 7.97811214 -0.00890978 0.02181100 -0.00065934 +F 5.22626050 9.78042283 2.43523386 -0.00890978 -0.02181100 0.00065934 +F 0.45983253 8.38372238 2.37134798 0.04185152 0.01977101 -0.00029299 +F 4.74684047 2.02962362 7.57802098 -0.04185152 -0.01977101 -0.00029299 +F 9.95351347 3.17704938 2.83532502 -0.04185152 0.01977101 0.00029299 +F 2.37134798 0.45983253 8.38372238 -0.00029299 0.04185152 0.01977101 +F 5.66650553 7.23629662 8.04199802 0.04185152 -0.01977101 0.00029299 +F 7.57802098 4.74684047 2.02962362 -0.00029299 -0.04185152 -0.01977101 +F 2.83532502 9.95351347 3.17704938 0.00029299 -0.04185152 0.01977101 +F 8.04199802 5.66650553 7.23629662 0.00029299 0.04185152 -0.01977101 +F 8.38372238 2.37134798 0.45983253 0.01977101 -0.00029299 0.04185152 +F 3.17704938 2.83532502 9.95351347 0.01977101 0.00029299 -0.04185152 +F 7.23629662 8.04199802 5.66650553 -0.01977101 0.00029299 0.04185152 +F 2.02962362 7.57802098 4.74684047 -0.01977101 -0.00029299 -0.04185152 +F 1.66766612 2.65313312 4.19252765 0.00344753 -0.02700924 0.05299383 +F 3.53900688 7.76021288 9.39920065 -0.00344753 0.02700924 0.05299383 +F 8.74567988 7.85980612 1.01414535 -0.00344753 -0.02700924 -0.05299383 +F 4.19252765 1.66766612 2.65313312 0.05299383 0.00344753 -0.02700924 +F 6.87433912 2.55353988 6.22081835 0.00344753 0.02700924 -0.05299383 +F 9.39920065 3.53900688 7.76021288 0.05299383 -0.00344753 0.02700924 +F 1.01414535 8.74567988 7.85980612 -0.05299383 -0.00344753 -0.02700924 +F 6.22081835 6.87433912 2.55353988 -0.05299383 0.00344753 0.02700924 +F 2.65313312 4.19252765 1.66766612 -0.02700924 0.05299383 0.00344753 +F 7.85980612 1.01414535 8.74567988 -0.02700924 -0.05299383 -0.00344753 +F 2.55353988 6.22081835 6.87433912 0.02700924 -0.05299383 0.00344753 +F 7.76021288 9.39920065 3.53900688 0.02700924 0.05299383 -0.00344753 8 -Lattice="3.3478413507 0.0006153208 0.0002901369 0.0008658106 6.56497113 -3.7889507836 0.0006516959000000001 0.0011962026000000001 7.5799735716" Properties=species:S:1:pos:R:3 material_id=wbm-4-33678 energy=-45.135 dataset=MatBench pbc="T T T" -Sc 1.67487228 3.96489588 2.28779099 -Sc 1.67471854 2.60186204 -1.49907165 -Sc 1.67414566 0.00366460 3.00489324 -Pd -0.00336823 4.37709566 0.00168984 -Pd -0.00225102 2.18711093 3.78942833 -Pb 0.00380422 1.67871244 0.96803084 -Pb 0.00134619 4.88492788 -2.82016746 -Pb 0.00304691 0.00115555 5.64090944 +Lattice="5.60958955 0.0 -0.05941788 0.0 3.36024751 0.0 -1.36896793 0.0 3.91144313" Properties=species:S:1:pos:R:3:forces:R:3 energy=-59.71604032 dataset=MPtrj index=58 pbc="T T T" +Sc 0.58673845 0.84006188 1.30217070 0.06693741 0.00000000 0.00772649 +Sc 3.65388317 2.52018563 2.54985455 -0.06693741 0.00000000 -0.00772649 +H 2.25157293 2.52018563 0.00121564 0.07254618 -0.00000000 0.12086176 +H 1.98904869 0.84006188 3.85080961 -0.07254618 0.00000000 -0.12086176 +O -0.73016074 0.84006188 3.00028609 0.02406068 -0.00000000 0.03801810 +O 2.08760174 2.52018563 0.96289498 0.07649177 -0.00000000 -0.13586676 +O 2.15301988 0.84006188 2.88913027 -0.07649177 0.00000000 0.13586676 +O 4.97078236 2.52018563 0.85173916 -0.02406068 -0.00000000 -0.03801810 +26 +Lattice="7.25538789 0.05013948 2.93313029 3.42359822 7.62611854 1.26026279 0.03734999 0.20148572 10.35321053" Properties=species:S:1:pos:R:3:forces:R:3 energy=-98.21506412 dataset=MPtrj index=59 pbc="T T T" +As 9.54220179 5.78318261 6.34351246 0.03002402 0.02387236 -0.03139649 +As 1.17413431 2.09456113 8.20309115 -0.03002402 -0.02387236 0.03139649 +S 4.27494600 1.91394202 11.82272792 0.02630771 0.00178425 -0.01244279 +S 8.25641415 6.65196635 12.72126150 0.01342642 0.00324147 0.00632557 +S 4.81737275 2.58803632 5.96778689 -0.00334366 0.00310703 -0.00598012 +S 5.89896335 5.28970742 8.57881672 0.00334366 -0.00310703 0.00598012 +S 6.44139010 5.96380172 2.72387569 -0.02630771 -0.00178425 0.01244279 +S 2.45992195 1.22577739 1.82534211 -0.01342642 -0.00324147 -0.00632557 +Cl 4.94253068 5.58746863 6.87827629 0.00194760 -0.00122812 0.00690178 +Cl 8.66105964 6.62043027 10.69983816 0.01599398 -0.02816210 0.00339076 +Cl 5.77380542 2.29027511 7.66832732 -0.00194760 0.00122812 -0.00690178 +Cl 6.23882344 2.70498864 4.58553499 0.00546491 -0.02223955 -0.01891233 +Cl 2.05527646 1.25731347 3.84676545 -0.01599398 0.02816210 -0.00339076 +Cl 4.47751266 5.17275510 9.96106862 -0.00546491 0.02223955 0.01891233 +F 9.57085131 6.73463350 7.84328650 -0.00674107 -0.00370356 0.00525008 +F 3.60973515 4.71255198 4.03993892 -0.01353484 0.00394734 0.01156667 +F 8.23525055 6.80079887 5.70848631 0.00654388 0.00376348 -0.00891720 +F 2.37566131 3.19242247 7.48812722 0.03064003 -0.00061968 -0.01200327 +F 7.10660095 3.16519176 10.50666469 0.01353484 -0.00394734 -0.01156667 +F 2.48108555 1.07694487 8.83811730 -0.00654388 -0.00376348 0.00891720 +F 8.34067479 4.68532127 7.05847639 -0.03064003 0.00061968 0.01200327 +F 2.27868454 4.76787482 1.91380747 -0.00477722 0.01475850 0.00755535 +F 7.22576478 1.05143821 11.84969872 -0.00746000 0.01029584 -0.00641408 +F 8.43765156 3.10986892 12.63279614 0.00477722 -0.01475850 -0.00755535 +F 1.14548479 1.14311024 6.70331711 0.00674107 0.00370356 -0.00525008 +F 3.49057132 6.82630553 2.69690489 0.00746000 -0.01029584 0.00641408 +10 +Lattice="4.77467978 0.00947663 4.2396682 1.91099849 4.37558467 4.23966754 0.01445063 0.00947698 6.38530955" Properties=species:S:1:pos:R:3:forces:R:3 energy=-54.62232035 dataset=MPtrj index=60 pbc="T T T" +O 5.00897861 4.35426679 10.29464766 0.10812035 0.00740142 -0.03146824 +O 2.63934465 0.66218381 2.86232550 0.04994258 0.09615948 -0.03149014 +N 1.48977919 0.97712612 3.30515941 -0.02420252 -0.01555088 -0.05298653 +O 3.74670768 2.85945211 11.30553196 -0.05637523 0.09626452 0.01640187 +O 5.74520152 2.29724851 10.57093199 -0.03112766 -0.09018498 0.06014747 +Ag 0.00187117 0.00122665 0.00415168 0.00355582 0.00230817 0.00784599 +N 4.83984431 3.17439767 10.73748194 -0.02415922 -0.01578499 -0.05294082 +O 0.76538670 0.09997950 3.87320884 0.06576912 -0.09015236 0.01646334 +Ag 3.35193606 2.19849627 7.43647436 0.00355819 0.00233269 0.00784422 +O 1.04596109 2.15700027 3.13860772 -0.09508144 0.00720693 0.06018283 +38 +Lattice="6.98919991 -8.502e-05 9.88434292 -3.47188093 6.05272867 9.86822589 0.02278252 -1.653e-05 14.81040364" Properties=species:S:1:pos:R:3:forces:R:3 energy=-283.29132329 dataset=MPtrj index=61 pbc="T T T" +Sr -1.53953039 3.04041797 8.50183549 0.02637549 -0.03762068 -0.01897770 +Sr 6.77638535 -0.00023072 17.44794734 0.13750394 0.00085283 -0.09638051 +Sr -1.72442805 3.02652996 12.33939670 -0.00065384 -0.00015670 -0.00078559 +Sr 6.81209498 -0.00024517 13.73343488 -0.04915411 0.00032262 -0.01101197 +Sr 3.73020484 0.00007491 12.18896723 -0.13764435 -0.00079238 0.09642044 +Sr 1.95497946 3.01215909 13.44376726 0.02678284 0.03723007 -0.01934384 +Sr 5.07969263 3.04042885 26.06139793 -0.02676173 -0.03730992 0.01935792 +Sr 1.76992199 3.02614209 17.28140210 0.00090206 0.00012269 0.00065430 +Sr 0.21578685 -0.00018572 10.98448235 0.00549853 -0.00025302 -0.04958981 +Sr 3.30161741 0.00009648 8.76808187 -0.00552312 0.00022949 0.04966480 +Sr 1.58505695 3.01223798 21.11895433 -0.02642127 0.03766842 0.01902080 +Sr 3.69448888 0.00008004 15.90348980 0.04907884 -0.00032861 0.01098545 +Ta 6.81503531 -0.00002684 10.00730116 -0.26174685 -0.00203010 0.18446819 +Ta -1.73589523 3.02645882 4.93420810 -0.00089495 -0.00048912 0.00154764 +Ta 3.69152869 -0.00010657 19.62963046 0.26298526 0.00204541 -0.18531350 +Ta 1.75864449 3.02621645 9.87616684 -0.00084422 0.00052635 -0.00033676 +O -0.85584591 1.60227654 6.05592331 -0.05314688 0.06990291 -0.04642631 +O 0.99430105 1.60214472 8.67259203 0.02586392 0.06910854 0.06586175 +O 0.16771253 3.02635066 11.00147930 0.10293591 -0.00006066 -0.07280268 +O 2.52301423 1.60257085 11.08018674 -0.02499518 0.06900199 -0.06445337 +O -0.04704932 4.73197183 13.24194955 -0.05535377 0.03528134 0.08222558 +O 1.40231781 -0.00002247 13.83484352 0.12383724 0.00081597 -0.08818240 +O 2.11506808 -0.00002544 5.91772621 -0.12442545 -0.00080807 0.08858748 +O 0.09257246 1.32071075 16.37883795 0.05523170 -0.03517524 -0.08198675 +O 1.47817431 4.73158376 15.39910059 -0.09766594 0.03545046 0.02392776 +O 4.37315388 1.60200511 13.69729467 0.05261146 0.06829864 0.04660180 +O -2.47751100 4.45010435 18.54062032 0.02510327 -0.06899129 0.06434335 +O -0.12222598 3.02631963 18.61934319 -0.10216281 0.00012310 0.07224396 +O 3.66228543 3.02658712 15.94381037 0.10390929 0.00051540 -0.07246572 +O -0.94880843 4.45052842 20.94820846 -0.02580013 -0.06913716 -0.06596578 +O 2.06191051 4.73184344 19.16356858 0.09572100 0.03641821 -0.02458060 +O 3.44759300 1.32124255 18.18470829 -0.05618837 -0.03693961 0.08149073 +O 4.97279677 1.32075237 20.34157292 -0.09605032 -0.03666039 0.02455311 +O 3.58709925 4.73135295 21.32043309 0.05611391 0.03679714 -0.08121433 +O 0.90133454 4.45040066 23.56489044 0.05329158 -0.07002942 0.04647612 +O 3.37239193 3.02601232 23.56133419 -0.10322087 -0.00050605 0.07192585 +O 2.66155655 4.45057308 25.80784126 -0.05246390 -0.06819986 -0.04663658 +O 5.55652473 1.32100006 24.10604272 0.09737181 -0.03522332 -0.02390280 +32 +Lattice="8.697387 0.0 0.0 0.0 8.697387 0.0 0.0 0.0 5.827613" Properties=species:S:1:pos:R:3:forces:R:3 energy=-275.30958318 dataset=MPtrj index=62 pbc="T T T" +Sm 3.11669993 5.65759806 1.45567362 0.00183877 0.00089248 -0.00028772 +Sm 1.30890456 1.23199357 1.45567362 0.00089248 -0.00183877 -0.00028772 +Sm 7.38848244 7.46539343 1.45567362 -0.00089248 0.00183877 -0.00028772 +Sm 5.58068707 3.03978894 1.45567362 -0.00183877 -0.00089248 -0.00028772 +Sm 7.46539343 1.30890456 4.37193938 0.00183877 0.00089248 0.00028772 +Sm 5.65759806 5.58068707 4.37193938 0.00089248 -0.00183877 0.00028772 +Sm 3.03978894 3.11669993 4.37193938 -0.00089248 0.00183877 0.00028772 +Sm 1.23199357 7.38848244 4.37193938 -0.00183877 -0.00089248 0.00028772 +Re 0.00000000 4.34869350 0.87775507 -0.00000000 0.00000000 0.02174957 +Re 4.34869350 0.00000000 4.94985793 0.00000000 -0.00000000 -0.02174957 +Re 0.00000000 4.34869350 3.14829799 -0.00000000 0.00000000 -0.01858074 +Re 4.34869350 0.00000000 2.67931501 0.00000000 -0.00000000 0.01858074 +O 6.08906673 0.78667865 2.32574207 0.00035537 0.00122293 -0.00065324 +O 5.13537215 6.95701377 2.32574207 0.00122293 -0.00035537 -0.00065324 +O 3.56201485 1.74037323 2.32574207 -0.00122293 0.00035537 -0.00065324 +O 2.60832027 7.91070835 2.32574207 -0.00035537 -0.00122293 -0.00065324 +O 6.95701377 3.56201485 3.50187093 -0.00035537 -0.00122293 0.00065324 +O 7.91070835 6.08906673 3.50187093 -0.00122293 0.00035537 0.00065324 +O 0.78667865 2.60832027 3.50187093 0.00122293 -0.00035537 0.00065324 +O 1.74037323 5.13537215 3.50187093 0.00035537 0.00122293 0.00065324 +O 6.08765775 7.89246123 5.25598244 0.00101106 -0.00190751 0.00045049 +O 3.54376773 6.95842275 5.25598244 -0.00190751 -0.00101106 0.00045049 +O 5.15361927 1.73896425 5.25598244 0.00190751 0.00101106 0.00045049 +O 2.60972925 0.80492577 5.25598244 -0.00101106 0.00190751 0.00045049 +O 4.34869350 4.34869350 0.00000000 0.00000000 0.00000000 -0.00000000 +O 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 +O 4.34869350 4.34869350 2.91380650 -0.00000000 -0.00000000 -0.00000000 +O 0.00000000 0.00000000 2.91380650 0.00000000 0.00000000 -0.00000000 +O 1.73896425 3.54376773 0.57163056 0.00101106 -0.00190751 -0.00045049 +O 7.89246123 2.60972925 0.57163056 -0.00190751 -0.00101106 -0.00045049 +O 0.80492577 6.08765775 0.57163056 0.00190751 0.00101106 -0.00045049 +O 6.95842275 5.15361927 0.57163056 -0.00101106 0.00190751 -0.00045049 +40 +Lattice="5.360652 0.0 0.0 -1.63892 6.379259 0.0 -2.081292 -0.636407 12.740653" Properties=species:S:1:pos:R:3:forces:R:3 energy=-287.39137418 dataset=MPtrj index=63 pbc="T T T" +Na -2.37976870 3.97470453 10.88416149 0.00366832 0.01216211 0.01792261 +Li 1.34129910 4.42261558 4.64222255 0.00131265 0.12379155 0.10548220 +Li 0.30055043 1.31961136 8.09395848 0.00566908 -0.12025354 -0.11376198 +Li 4.01970072 1.64201689 1.72379761 -0.00601743 -0.11269178 -0.13012117 +Fe 2.98506839 0.29191186 7.00575383 0.02520101 0.01789312 0.00998429 +Fe 1.33491848 0.61590041 0.65434720 -0.01790086 0.00323254 0.00260316 +Fe 0.29752465 5.14142666 12.11758411 -0.01902423 -0.02125722 0.00011249 +Fe -1.33669385 5.45344446 5.72269363 0.02068183 -0.01117824 -0.03027180 +Si 2.27234131 3.54164886 7.65499202 0.01608193 0.04664251 0.04643155 +Si 0.62704307 3.86807889 1.32609813 -0.03217514 0.03081837 -0.03557414 +Si -1.68439818 0.78999954 10.29325000 -0.03091319 -0.00829763 0.14723921 +Si 2.06558411 1.11390249 3.92478364 0.04267232 -0.00054251 -0.09258171 +Si 0.98650826 1.86748787 11.44559110 -0.02128227 -0.00358527 0.02970297 +Si -0.61498387 2.20181218 5.06810436 0.03216393 -0.01150437 -0.02866705 +Si -0.39062153 4.64702761 8.79915363 0.00831769 0.01720319 0.09204167 +Si 3.29986666 4.94825244 2.45865299 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0.00408972 +O 5.89910157 5.43122222 6.02742985 0.05559044 -0.01621319 0.00408972 +O 6.23172090 2.09658726 10.92110337 0.04664533 0.06403272 0.00097889 +O 6.23172090 9.97655234 4.94690649 0.04664533 -0.06403272 0.00097889 +O 6.29590701 0.48006775 4.52679583 -0.04955767 -0.09385009 0.08327169 +O 6.29590701 11.59307185 10.50099271 -0.04955767 0.09385009 0.08327169 +O 6.41112487 3.32151701 1.80351075 0.00673199 -0.02038757 -0.01342842 +O 6.41112487 8.75162259 7.77770763 0.00673199 0.02038757 -0.01342842 5 -Lattice="4.5221300304 -0.0006193866 -1.8034468775999999 -0.7200676982 4.4726506854 -1.7994271612000001 -0.42736734870000004 -0.49347844820000003 5.4892360536" Properties=species:S:1:pos:R:3 material_id=wbm-2-2735 energy=-20.379 dataset=MatBench pbc="T T T" -Yb 2.16924791 2.63019826 -1.03568472 -Al 0.68780982 0.86031346 1.80220707 -Ge 3.26461877 1.19547700 1.68952121 -Ge 0.70151979 3.45714432 1.64797049 -Ge 3.30984853 3.80312018 1.57749384 -3 -Lattice="3.6955991028 0.0024840106000000002 0.9591758409000001 1.7255650784 3.2757108236 0.9596408524000001 -0.1232341849 -0.0736428095 8.0941700443" Properties=species:S:1:pos:R:3 material_id=wbm-4-33964 energy=-12.741 dataset=MatBench pbc="T T T" -Sc -0.12068656 -0.07453401 8.09362921 -I 2.15969866 1.30870576 6.89036030 -I 1.32931487 0.80437981 2.47810173 -10 -Lattice="6.3914011031 -0.0001734922 3.6911763633 2.1306652579 6.0259178146 3.6910672708 3.20653e-05 -0.0001351274 7.3807414375" Properties=species:S:1:pos:R:3 material_id=wbm-3-36765 energy=-40.92 dataset=MatBench pbc="T T T" -Rb 6.39072199 4.51908293 11.07142050 -Rb 2.12901385 1.50562052 3.68979908 -Li 4.26110636 3.01152091 7.38222859 -La 8.51897261 6.02193455 14.76280151 -Cl 6.28897585 4.44771509 7.38257729 -Cl 3.24842737 4.45055033 5.62361797 -Cl 5.27791194 1.57881982 5.62341641 -Cl 2.22902022 1.57597619 7.38150877 -Cl 5.27824672 1.57962405 9.13920255 -Cl 3.24848823 4.44954221 9.13869371 -8 -Lattice="4.4178458079 0.0012074343 -0.0014590036000000002 0.0012089766 4.4237158259000005 2.00004e-05 -0.0038370947000000003 -7.448200000000001e-05 9.1749588496" Properties=species:S:1:pos:R:3 material_id=wbm-3-26025 energy=-54.725 dataset=MatBench pbc="T T T" -Eu 3.30849835 3.32218532 1.93140269 -Eu 1.09970370 1.11036103 7.24226091 -Fe 1.11288828 3.31983668 0.00364739 -Fe 3.30787512 1.10648316 -0.00254757 -Bi 1.09927500 1.10701116 1.45439635 -Bi 3.31332303 3.31975958 7.72536562 -Bi 3.31618405 1.10189365 4.58248164 -Bi 1.10696030 3.31193902 4.58211359 -4 -Lattice="4.3723883195 -0.0011634788 2.5231262969 1.4569427928 4.1215695059 2.5221269114 -0.00043940980000000004 -0.0015346322 5.0470136265" Properties=species:S:1:pos:R:3 material_id=wbm-2-9977 energy=-20.791 dataset=MatBench pbc="T T T" -Ce -0.00056492 0.00049895 -0.00014055 -Ce 2.91388100 2.05993468 5.04599282 -Au 4.37223367 3.08865457 7.56934080 -Au 1.45778780 1.02921889 2.52320719 +Lattice="-2.10586088 -3.64770863 8.253e-05 -4.21193857 0.00012518 8.253e-05 0.00013715 7.918e-05 -6.89211196" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.3128324 dataset=MPtrj index=66 pbc="T T T" +Na 0.00000665 0.00000384 -0.03262629 0.00008434 0.00004869 -0.49994840 +Li -4.21199314 -2.43179553 -2.49447265 0.00056483 0.00032610 0.39740942 +Cd -2.10574420 -1.21575206 -4.32236077 -0.00057127 -0.00032982 0.47757153 +S -4.21186003 -2.43171868 -5.15156280 0.00055860 0.00032251 -0.27034663 +S -2.10573396 -1.21574615 -1.78287122 -0.00063649 -0.00036748 -0.10468592 12 -Lattice="4.107033277 -0.0004318355 -0.0011415893 -2.0554445301 8.4118102654 0.0019706193 -0.0029764284000000003 0.0019541627 11.0915193014" Properties=species:S:1:pos:R:3 material_id=wbm-4-8171 energy=-54.167 dataset=MatBench pbc="T T T" -Cs 0.00007495 4.32838807 2.77989741 -Cs 2.04980212 4.08228169 8.32459770 -Ho -0.00072890 0.01663766 0.02643497 -Ho -0.00198003 -0.01044160 5.56911704 -Co 2.05475339 0.51850640 2.74620420 -Co -0.00398245 7.88993119 8.28984346 -Te 2.05180938 2.00786113 0.78407647 -Te -0.00186939 0.90637091 8.33487655 -Te 2.05062917 1.96337844 4.74462570 -Te 2.05307315 7.50201870 2.78964936 -Te -0.00629572 6.45510073 10.29492414 -Te -0.00371231 6.40760665 6.32325426 -6 -Lattice="4.7126991061 -0.0010987155 0.0009771075 -2.3573012428 4.0819569751 -9.195980000000001e-05 0.001450288 0.0006786395 6.9566549221" Properties=species:S:1:pos:R:3 material_id=wbm-3-496 energy=-25.514 dataset=MatBench pbc="T T T" -Lu -0.00077941 -0.00037134 3.47640889 -Lu -0.00168872 -0.00127648 -0.00212230 -Ag 2.35744502 1.36050107 1.89876734 -Ag 2.35793155 1.35937255 5.06089502 -Sn 0.00107755 2.72229229 5.29770075 -Sn 0.00043546 2.72289503 1.66175791 +Lattice="-3.46188611 -3.46188611 0.0 -0.0 3.46188611 -3.46188611 3.4541653 -3.4541653 -6.91605239" Properties=species:S:1:pos:R:3:forces:R:3 energy=-112.04693598 dataset=MPtrj index=67 pbc="T T T" +Nb 1.72380369 -1.72380365 -8.64757676 -0.01791204 0.01791204 0.01791204 +Nb 0.01999210 -0.01999206 -0.01999210 0.02809188 -0.02809188 -0.02809189 +Nb -0.01923118 -3.44265493 -3.44265541 -0.02205204 0.02205204 0.02205205 +Al -1.73464712 -1.72723896 -5.18912547 0.01261010 -0.01261010 -0.01261010 +Cr -0.86248949 -0.87035971 -2.59939680 0.07591014 -0.09292365 -0.07591015 +Cr -0.87588649 -4.31310227 -6.04788637 -0.03674508 0.15821713 0.03674509 +Cr -0.86248949 0.86248949 -4.33224601 0.07591014 -0.07591014 -0.09292366 +Cr -0.87588649 -2.58599959 -7.77498905 -0.03674508 0.03674508 0.15821715 +Cr 0.86215246 -0.86215250 -4.32403900 0.00058535 -0.00058535 -0.00058535 +Cr 0.85871156 -4.32059763 -7.78248470 -0.01435989 0.01435989 0.01435989 +Cr -2.59152643 -2.59939665 -2.59939680 0.09292365 -0.07591014 -0.07591015 +Cr 0.85121616 -2.58599962 -6.04788637 -0.15821713 0.03674508 0.03674509 +35 +Lattice="-0.04999698 5.20201488 -0.00891265 5.40223837 0.0163058 -0.00642631 2.66239601 0.04690801 -15.86328862" Properties=species:S:1:pos:R:3:forces:R:3 energy=-205.13542742 dataset=MPtrj index=68 pbc="T T T" +Li 2.25400243 5.05845352 -12.24497198 0.03159181 0.02708884 -0.14520875 +Li 3.96276799 1.34253708 -7.66483088 0.12301760 0.16046409 0.06125571 +Li 4.14260253 1.12690572 -2.41973482 0.05140740 0.02702151 0.10267217 +Li 4.78344057 2.85234933 -12.44683758 0.00047457 0.01155727 -0.16636684 +Li 5.77844517 0.17425466 -14.26761744 0.04939392 0.06077163 -0.07073336 +V 2.49203863 2.51597563 -10.55110826 -0.19713400 -0.21996166 -0.13195570 +V 2.68503682 0.04614399 -5.26364986 -0.19957827 -0.24758050 -0.08720699 +V 2.82767558 5.10094480 -15.83558190 -0.22463603 0.18440406 0.21277245 +V 2.77509404 2.46584521 -0.11949787 0.03268161 -0.12851437 0.24912799 +V 5.21408457 0.15922171 -10.56137950 -0.01689856 0.16445668 -0.17227999 +V 5.23100083 2.55251169 -5.29975329 0.20534733 0.17867271 -0.05004949 +O 3.79832015 1.03991652 -11.00689775 0.03134621 -0.00754099 -0.12639970 +O 3.84154471 1.53320487 -5.58057820 -0.21491598 -0.09194533 -0.07814150 +O 3.80424537 1.11920805 -0.28112092 -0.10049996 0.08073493 0.06064598 +O 4.22854358 4.23534292 -15.43713199 0.19686384 -0.11309820 0.07060332 +O 6.50995875 1.60389195 -10.98931326 0.04974501 0.00343479 -0.08039546 +F 1.10243093 1.06537764 -5.64006913 0.08571025 -0.00458484 -0.02014018 +F 1.07830973 1.54965575 -0.45867372 -0.00343802 0.05032996 -0.00585397 +F 1.48688292 3.68701677 -5.00352326 -0.00879301 0.02725932 -0.06105910 +F 2.64958303 0.43989738 -3.50578202 -0.02685814 0.05064652 0.11957046 +F 2.42404707 0.49951197 -13.99023457 -0.03288586 -0.07197594 0.01485407 +F 2.67605865 2.19257380 -8.75471687 0.08964058 0.00786017 0.09434393 +F 2.84326145 3.05320668 -1.84845305 -0.00120502 0.00235075 -0.06196505 +F 2.88384701 3.24149304 -12.31205874 0.01831144 0.04605261 0.03041253 +F 2.80335353 4.87860671 -7.04022018 0.01903979 0.03767852 -0.02100474 +F 4.19467506 4.16536055 -4.90967953 0.12639453 0.02072785 0.03100418 +F 4.29874635 3.63931660 -10.28833085 -0.01521558 -0.13046200 0.05326662 +F 5.15647919 2.01312649 -14.03674930 0.02670603 -0.01200049 -0.00785046 +F 5.23939793 4.84153089 -1.77591967 0.01229172 -0.03649647 -0.10994344 +F 5.26732614 0.52191720 -8.76968797 0.01674515 -0.02372029 0.10791700 +F 5.31609308 2.14800575 -3.47822391 -0.04849260 -0.04672653 0.10897471 +F 5.35525539 3.00287589 -7.09810937 -0.05726301 -0.02903562 -0.04348764 +F 5.56439184 4.67172707 -12.42064621 0.01243380 -0.05365074 0.04932095 +F 6.83727992 3.78781474 -15.36646978 -0.00697915 -0.04392810 0.01879605 +F 6.95589193 4.24431718 -10.30211156 -0.02434940 0.11970986 0.05450422 +32 +Lattice="8.67982467 0.0 0.0 0.0 8.67982467 0.0 0.0 -0.0 4.33126446" Properties=species:S:1:pos:R:3:forces:R:3 energy=-184.03937246 dataset=MPtrj index=69 pbc="T T T" +Mg 0.00000000 4.33991234 0.00000000 0.00000000 -0.00000000 0.00000000 +Mg 4.33991234 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 +Mg 0.00000000 2.16020404 2.16563223 0.00000000 0.14299019 0.00000000 +Mg 0.00000000 6.51962063 2.16563223 0.00000000 -0.14299019 -0.00000000 +Mg 4.33991234 2.16288046 2.16563223 0.00000000 -0.51450941 -0.00000000 +Mg 4.33991234 6.51694421 2.16563223 0.00000000 0.51450941 0.00000000 +Mg 2.16020404 0.00000000 2.16563223 0.14299019 0.00000000 0.00000000 +Mg 2.16288046 4.33991234 2.16563223 -0.51450941 -0.00000000 0.00000000 +Mg 6.51962063 0.00000000 2.16563223 -0.14299019 0.00000000 -0.00000000 +Mg 6.51694421 4.33991234 2.16563223 0.51450941 0.00000000 -0.00000000 +Mg 2.16008278 2.16008278 0.00000000 -0.18151447 -0.18151447 -0.00000000 +Mg 2.16008278 6.51974189 0.00000000 -0.18151447 0.18151447 0.00000000 +Mg 6.51974189 2.16008278 0.00000000 0.18151447 -0.18151447 -0.00000000 +Mg 6.51974189 6.51974189 0.00000000 0.18151447 0.18151447 0.00000000 +Cd 4.33991234 4.33991234 0.00000000 0.00000000 -0.00000000 0.00000000 +Cu 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +O 2.19269653 0.00000000 0.00000000 -0.13261898 -0.00000000 0.00000000 +O 2.04585794 4.33991234 0.00000000 0.09853159 -0.00000000 0.00000000 +O 6.48712814 0.00000000 0.00000000 0.13261898 0.00000000 0.00000000 +O 6.63396673 4.33991234 0.00000000 -0.09853159 -0.00000000 -0.00000000 +O 2.17296642 2.17296642 2.16563223 0.08149840 0.08149840 0.00000000 +O 2.17296642 6.50685825 2.16563223 0.08149840 -0.08149840 -0.00000000 +O 6.50685825 2.17296642 2.16563223 -0.08149840 0.08149840 0.00000000 +O 6.50685825 6.50685825 2.16563223 -0.08149840 -0.08149840 -0.00000000 +O 0.00000000 0.00000000 2.16563223 0.00000000 -0.00000000 0.00000000 +O 0.00000000 4.33991234 2.16563223 0.00000000 -0.00000000 0.00000000 +O 4.33991234 0.00000000 2.16563223 0.00000000 -0.00000000 0.00000000 +O 4.33991234 4.33991234 2.16563223 0.00000000 -0.00000000 0.00000000 +O 0.00000000 2.19269653 0.00000000 0.00000000 -0.13261898 -0.00000000 +O 0.00000000 6.48712814 0.00000000 0.00000000 0.13261898 0.00000000 +O 4.33991234 2.04585794 0.00000000 0.00000000 0.09853159 0.00000000 +O 4.33991234 6.63396673 0.00000000 0.00000000 -0.09853159 -0.00000000 4 -Lattice="3.7711054978 -0.1792041332 2.4669636111 1.2409853267 3.5654117219 2.4678102108 -0.2657298272 -0.17834295990000001 4.4992205231" Properties=species:S:1:pos:R:3 material_id=wbm-5-16775 energy=-17.443 dataset=MatBench pbc="T T T" -In 3.56025167 2.40610377 7.07538982 -Ag 1.18631577 0.80212812 2.35843515 -Pd 2.37829678 1.60713554 4.72631110 -Pd -0.00532272 -0.00357049 -0.00914455 +Lattice="2.129324 -4.226095 0.0 2.129324 4.226095 0.0 0.0 0.0 8.743796" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.54770616 dataset=MPtrj index=70 pbc="T T T" +Br 2.73606636 0.00000000 1.02959072 -0.01283177 -0.00000000 0.02460777 +Br 1.52258164 0.00000000 7.71420528 0.01283177 -0.00000000 -0.02460777 +Br 3.65190564 0.00000000 5.40148872 0.01283177 0.00000000 0.02460777 +Br 0.60674236 0.00000000 3.34230728 -0.01283177 0.00000000 -0.02460777 +54 +Lattice="9.9921659 -5.26e-06 -5.724e-05 -4.99608707 8.65340662 -2.399e-05 -3.934e-05 -4.019e-05 6.56935187" Properties=species:S:1:pos:R:3:forces:R:3 energy=-340.28218205 dataset=MPtrj index=71 pbc="T T T" +Li -2.50516599 7.21532612 3.29676162 0.00431945 0.00896928 -0.00035149 +Li -0.00012971 5.76920988 3.68166174 0.00131855 -0.00095753 -0.05996224 +Li -0.00042707 5.76941915 6.20821647 0.00172922 -0.00149251 -0.05044385 +Li -0.00004958 0.00022192 2.94861798 0.00117513 -0.00125718 0.05872986 +Li 9.99185442 0.00040116 0.42985685 0.00219914 -0.00168806 0.05168585 +Li 0.00037873 2.87601350 3.29664738 -0.01151964 0.00097837 0.00183284 +Li 2.50513612 7.21589686 3.29641384 0.00595907 -0.01110367 0.00374556 +Li 2.23781302 4.16717563 4.82899065 0.04016294 0.06645027 -0.03425848 +Li 2.52311964 1.17277565 1.79641091 -0.02919041 0.06940738 0.03629311 +Li 4.75007251 5.88213155 1.79644573 0.07632981 -0.00988165 0.03617526 +Li 4.99613838 2.88423238 6.46579526 -0.00025327 0.00013317 -0.07942123 +Li 4.99620757 2.88443048 3.22222842 -0.00019048 0.00069924 -0.10855937 +Li 0.26804700 8.50764501 4.82914851 -0.07503025 0.00261404 -0.03409977 +Li -2.50575358 4.63181408 4.82909678 0.03546813 -0.06755790 -0.03367815 +Li 7.71540886 1.59830562 1.79630284 -0.04653053 -0.05849529 0.03645273 +Mn -2.50066514 7.21374137 0.02277026 0.05524314 0.02774812 0.10087868 +Mn -0.00134531 2.88129497 0.02384454 -0.06106543 0.02516792 0.08283952 +Mn 2.50198790 7.21172915 0.02439985 0.00931931 -0.06636289 0.06765212 +P -2.26902132 4.53732473 1.70678843 -0.18108470 0.23709142 0.11003350 +P 0.06775732 8.34951946 1.70623795 0.29084457 0.04276622 0.12903125 +P 2.26773306 1.24003874 4.92850682 -0.01130580 -0.23901356 -0.16445713 +P 2.20086104 4.41977420 1.70646319 -0.09944141 -0.27491528 0.12688421 +P 4.93591505 6.06910803 4.92814021 -0.19884232 0.12998215 -0.16086983 +P 7.78427916 1.34389685 4.92838715 0.21194123 0.10578009 -0.16986294 +O -3.52739844 6.40116347 5.07378204 -0.05256986 -0.15196228 -0.06488171 +O -1.95866587 5.44264597 0.44469034 0.12692639 -0.22284532 0.10851274 +O -1.94585099 5.32137095 2.98666479 0.03280739 -0.07277768 -0.11463792 +O -1.46085450 8.03843050 1.54561066 -0.02726984 0.11522667 0.00203695 +O -1.23534403 3.36919317 1.54618669 -0.08168784 -0.08803252 0.00244908 +O 0.58536026 7.67794991 2.98668444 -0.08604223 0.01331531 -0.12698678 +O 0.69702906 7.62787345 0.44468510 -0.25861195 0.00235084 0.10845367 +O 1.21580588 2.39809162 5.07420503 0.15785434 0.02827111 -0.06268060 +O 1.26159639 4.23609660 0.44474788 0.12890426 0.22290473 0.10648520 +O 1.36054395 4.30769830 2.98671258 0.04885054 0.06447633 -0.12179267 +O 1.96656213 0.45985942 3.64088064 -0.03433894 0.07989346 0.12890513 +O 1.94709976 0.33239109 6.18372398 -0.15230480 0.18287723 -0.07761571 +O 2.69626039 5.89903954 1.54610846 0.11219347 -0.03266883 0.00369458 +O 2.31164255 8.50711190 5.07403128 -0.10490807 0.12349401 -0.06139208 +O 3.38535329 3.44547192 1.68063761 -0.18016990 -0.13024466 0.00642414 +O 3.69189878 1.79358842 4.97765954 0.17998921 -0.13003275 0.02608786 +O 4.31071450 6.80005155 6.18369010 0.22554817 0.04621401 -0.07038461 +O 4.41109497 6.72033944 3.64084428 0.08093448 -0.00678342 0.12290394 +O 4.70342315 4.55908366 4.97722457 -0.20390676 -0.09793625 0.02424969 +O 5.31549228 1.20897217 1.68037258 0.20100149 -0.08796667 0.00614754 +O 6.28731072 3.99901445 1.68062111 -0.03215889 0.21449709 0.00857908 +O 6.59282139 2.30035351 4.97748421 0.01772396 0.22265258 0.02438339 +O 8.61068080 1.47322318 3.64080850 -0.05192852 -0.06966185 0.12961804 +O 8.73005899 1.52026815 6.18365123 -0.07166443 -0.21833902 -0.06773968 +F -3.97019270 7.32602939 1.58228070 -0.02386082 0.00194318 0.04748782 +F -1.01717190 7.09440038 5.05766183 0.01293504 0.01256094 -0.04878699 +F -0.63944848 4.22571922 5.05737209 -0.01534614 0.00317677 -0.04511114 +F 0.63647207 1.55240028 1.58214949 0.01188496 -0.02185083 0.04964253 +F 1.65639169 5.98666063 5.05708329 0.00422077 -0.01231654 -0.04261018 +F 3.33383480 8.42829017 1.58183090 0.01343908 0.02450222 0.05228867 +68 +Lattice="4.14263286 0.0 0.0 0.0 16.66061287 0.0 0.0 0.0 16.66061287" Properties=species:S:1:pos:R:3:forces:R:3 energy=-314.55272395 dataset=MPtrj index=72 pbc="T T T" +Co 0.00000000 3.65241852 11.98272496 0.00000000 -0.03464406 -0.03464406 +Co 0.00000000 4.67788791 3.65241852 0.00000000 0.03464406 -0.03464406 +Co 0.00000000 11.98272496 13.00819435 0.00000000 -0.03464406 0.03464406 +Co 0.00000000 13.00819435 4.67788791 0.00000000 0.03464406 0.03464406 +Co 0.00000000 2.47910969 7.72425598 0.00000000 -0.02217213 0.06233680 +Co 0.00000000 8.93635689 2.47910969 0.00000000 -0.06233680 -0.02217213 +Co 0.00000000 7.72425598 14.18150318 0.00000000 0.06233680 0.02217213 +Co 0.00000000 14.18150318 8.93635689 0.00000000 0.02217213 -0.06233680 +Co 0.00000000 10.80941613 0.60605045 0.00000000 -0.02217213 -0.06233680 +Co 0.00000000 5.85119674 16.05456242 0.00000000 0.02217213 0.06233680 +Co 0.00000000 16.05456242 10.80941613 0.00000000 0.06233680 -0.02217213 +Co 0.00000000 0.60605045 5.85119674 0.00000000 -0.06233680 0.02217213 +Co 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 0.00000000 8.33030644 8.33030644 0.00000000 0.00000000 0.00000000 +Ga 0.00000000 0.00000000 8.33030644 0.00000000 0.00000000 0.00000000 +Ga 0.00000000 8.33030644 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 0.00000000 5.34227117 13.67257760 0.00000000 -0.01267015 -0.01267015 +Ga 0.00000000 2.98803527 5.34227117 0.00000000 0.01267015 -0.01267015 +Ga 0.00000000 13.67257760 11.31834170 0.00000000 -0.01267015 0.01267015 +Ga 0.00000000 11.31834170 2.98803527 0.00000000 0.01267015 0.01267015 +Ga 2.07131643 7.08895449 15.41926093 0.00000000 -0.05865637 -0.05865637 +Ga 2.07131643 1.24135194 7.08895449 0.00000000 0.05865637 -0.05865637 +Ga 2.07131643 15.41926093 9.57165838 0.00000000 -0.05865637 0.05865637 +Ga 2.07131643 9.57165838 1.24135194 0.00000000 0.05865637 0.05865637 +Ga 0.00000000 4.31481767 1.26101680 0.00000000 0.07678797 -0.04221150 +Ga 0.00000000 15.39959607 4.31481767 0.00000000 0.04221150 0.07678797 +Ga 0.00000000 1.26101680 12.34579520 0.00000000 -0.04221150 -0.07678797 +Ga 0.00000000 12.34579520 15.39959607 0.00000000 -0.07678797 0.04221150 +Ga 0.00000000 12.64512410 7.06928964 0.00000000 0.07678797 0.04221150 +Ga 0.00000000 4.01548877 9.59132323 0.00000000 -0.07678797 -0.04221150 +Ga 0.00000000 9.59132323 12.64512410 0.00000000 -0.04221150 0.07678797 +Ga 0.00000000 7.06928964 4.01548877 0.00000000 0.04221150 -0.07678797 +Ga 2.07131643 1.83239768 0.52235386 0.00000000 -0.01580422 0.01174944 +Ga 2.07131643 16.13825901 1.83239768 0.00000000 -0.01174944 -0.01580422 +Ga 2.07131643 0.52235386 14.82821519 0.00000000 0.01174944 0.01580422 +Ga 2.07131643 14.82821519 16.13825901 0.00000000 0.01580422 -0.01174944 +Ga 2.07131643 10.16270412 7.80795257 0.00000000 -0.01580422 -0.01174944 +Ga 2.07131643 6.49790875 8.85266030 0.00000000 0.01580422 0.01174944 +Ga 2.07131643 8.85266030 10.16270412 0.00000000 0.01174944 -0.01580422 +Ga 2.07131643 7.80795257 6.49790875 0.00000000 -0.01174944 0.01580422 +Ga 2.07131643 3.49757146 2.98030974 0.00000000 0.03589075 0.01477841 +Ga 2.07131643 13.68030313 3.49757146 0.00000000 -0.01477841 0.03589075 +Ga 2.07131643 2.98030974 13.16304141 0.00000000 0.01477841 -0.03589075 +Ga 2.07131643 13.16304141 13.68030313 0.00000000 -0.03589075 -0.01477841 +Ga 2.07131643 11.82787789 5.34999669 0.00000000 0.03589075 -0.01477841 +Ga 2.07131643 4.83273498 11.31061618 0.00000000 -0.03589075 0.01477841 +Ga 2.07131643 11.31061618 11.82787789 0.00000000 0.01477841 0.03589075 +Ga 2.07131643 5.34999669 4.83273498 0.00000000 -0.01477841 -0.03589075 +Ga 2.07131643 0.70540002 4.52255435 0.00000000 -0.03486383 -0.01939573 +Ga 2.07131643 12.13805852 0.70540002 0.00000000 0.01939573 -0.03486383 +Ga 2.07131643 4.52255435 15.95521285 0.00000000 -0.01939573 0.03486383 +Ga 2.07131643 15.95521285 12.13805852 0.00000000 0.03486383 0.01939573 +Ga 2.07131643 9.03570645 3.80775208 0.00000000 -0.03486383 0.01939573 +Ga 2.07131643 7.62490642 12.85286079 0.00000000 0.03486383 -0.01939573 +Ga 2.07131643 12.85286079 9.03570645 0.00000000 -0.01939573 -0.03486383 +Ga 2.07131643 3.80775208 7.62490642 0.00000000 0.01939573 0.03486383 +Ho 2.07131643 1.78583893 10.11614537 0.00000000 -0.00890828 -0.00890828 +Ho 2.07131643 6.54446750 1.78583893 0.00000000 0.00890828 -0.00890828 +Ho 2.07131643 10.11614537 14.87477394 0.00000000 -0.00890828 0.00890828 +Ho 2.07131643 14.87477394 6.54446750 0.00000000 0.00890828 0.00890828 +Ho 0.00000000 1.45610524 2.62878081 0.00000000 0.00457918 -0.01820151 +Ho 0.00000000 14.03183206 1.45610524 0.00000000 0.01820151 0.00457918 +Ho 0.00000000 2.62878081 15.20450763 0.00000000 -0.01820151 -0.00457918 +Ho 0.00000000 15.20450763 14.03183206 0.00000000 -0.00457918 0.01820151 +Ho 0.00000000 9.78641168 5.70152563 0.00000000 0.00457918 0.01820151 +Ho 0.00000000 6.87420119 10.95908724 0.00000000 -0.00457918 -0.01820151 +Ho 0.00000000 10.95908724 9.78641168 0.00000000 -0.01820151 0.00457918 +Ho 0.00000000 5.70152563 6.87420119 0.00000000 0.01820151 -0.00457918 +16 +Lattice="8.39949849 0.0 0.0 -4.19974924 7.27417907 0.0 0.0 0.0 6.33127804" Properties=species:S:1:pos:R:3:forces:R:3 energy=-89.43285489 dataset=MPtrj index=73 pbc="T T T" +Si 3.32372338 0.00000000 4.74845853 -0.04147627 0.00000000 0.00000000 +Si 1.66186169 2.87842888 1.58281951 -0.02073813 -0.03591950 0.00000000 +Si -2.53788755 4.39575019 1.58281951 -0.02073813 0.03591950 0.00000000 +Si -1.66186169 2.87842888 4.74845853 0.02073813 -0.03591950 0.00000000 +Si 2.53788756 4.39575019 4.74845853 0.02073813 0.03591950 0.00000000 +Si 5.07577511 0.00000000 1.58281951 0.04147627 0.00000000 0.00000000 +Ho -3.18589307 5.51812867 4.74845853 0.03746028 -0.06488311 0.00000000 +Ho -1.01385617 1.75605040 1.58281951 -0.03746028 0.06488311 0.00000000 +Ho 3.18589308 5.51812867 1.58281951 -0.03746028 -0.06488311 0.00000000 +Ho 6.37178614 0.00000000 4.74845853 -0.07492056 0.00000000 0.00000000 +Ho 1.01385617 1.75605040 4.74845853 0.03746028 0.06488311 0.00000000 +Ho 2.02771235 0.00000000 1.58281951 0.07492056 0.00000000 0.00000000 +Ho -0.00000004 4.84945274 3.16563902 0.00000000 0.00000000 0.00000000 +Ho 4.19974929 2.42472633 0.00000000 0.00000000 0.00000000 0.00000000 +Ho 4.19974929 2.42472633 3.16563902 0.00000000 0.00000000 0.00000000 +Ho -0.00000004 4.84945274 0.00000000 0.00000000 0.00000000 0.00000000 +59 +Lattice="16.49683421 -6.204e-05 8.25623016 6.59869214 3.6880053 3.30254748 -1.0613817 0.00029368 10.38093765" Properties=species:S:1:pos:R:3:forces:R:3 energy=-533.38066099 dataset=MPtrj index=74 pbc="T T T" +Zr 4.12648778 0.91012344 6.18402561 0.03104991 0.00123242 -0.06191167 +Zr 1.88795169 0.88819304 10.58369243 -0.05179812 0.01610230 0.03581531 +Zr 4.74236857 2.75022498 9.19239880 -0.01516155 -0.03501887 0.00020489 +Zr 6.86211851 2.76218231 4.80619752 -0.08018289 0.04368023 0.06161219 +Zr 7.45282625 0.89654257 7.72973323 0.02801092 -0.09013738 0.01300055 +Zr 5.25690256 0.91630961 12.15878055 -0.02948777 0.02826571 0.04515662 +Zr 7.99102338 2.79005859 10.81486792 0.02082376 -0.02390268 -0.02626546 +Zr 10.18780603 2.77335549 6.47237661 -0.00496425 -0.04881600 0.09086431 +Zr 10.79637344 0.88324567 9.41948348 0.01305738 -0.02481512 -0.05048942 +Zr 8.57048000 0.93893652 13.91823091 0.01282520 -0.03605829 0.06664554 +Zr 13.47926991 2.77938241 8.09310185 0.11412781 0.02730024 -0.06690251 +Zr 11.27890018 2.76978618 12.46608790 0.00285626 0.04784396 -0.00536676 +Zr 14.03762708 0.96866069 11.03771399 0.05510108 0.08814607 -0.02381067 +Zr 11.78742771 0.95258919 15.52517476 -0.04654523 -0.04396450 -0.02129013 +Zr 14.57854375 2.74936999 14.10149206 -0.01595934 0.01377403 0.03336821 +Zr 15.15844662 0.91410839 17.22278180 0.05382443 0.04518491 0.00234952 +Zr 17.39924882 0.95385960 12.71868116 -0.06673341 0.04285383 0.03275675 +Zr 17.88358683 2.77519533 15.79131481 -0.00199973 -0.03489449 -0.00714537 +Zr 20.07940703 2.74921471 11.40951703 -0.03894253 -0.03478119 -0.09680012 +O 1.99777575 0.93904032 6.30183450 -0.02247941 0.00818978 0.06771625 +O 3.12795581 0.91623958 4.13081108 0.05873541 -0.04230591 0.02191326 +O 0.91461485 0.93647896 8.50470037 -0.06900921 0.01347377 0.18170203 +O 5.68721480 2.73489450 3.04730585 -0.02135282 -0.04588768 -0.04029967 +O 5.32896946 0.90887854 7.92701144 -0.01643050 0.03293327 0.05202523 +O 6.38478664 0.92479229 5.72402275 -0.06136407 0.01756984 -0.00177499 +O 4.23574860 0.91475557 10.10792457 -0.02395288 0.05677523 0.10282476 +O 3.14340934 0.92855356 12.29742859 -0.12555828 -0.09341026 -0.01803623 +O 6.83103322 2.76099256 9.05989000 -0.03494196 -0.00307280 -0.08716609 +O 8.98777734 2.76484066 4.70911468 0.00636242 -0.00721119 -0.01674845 +O 7.90605123 2.77312695 6.87462500 0.01938690 -0.01208480 -0.04819924 +O 5.73015410 2.77723723 11.24992885 0.02158337 0.01541152 -0.04304823 +O 6.45358663 0.91685704 13.90295517 0.09779649 0.09041843 0.05284614 +O 7.55136925 0.91843359 11.69030241 -0.00270484 -0.05364554 -0.10590576 +O 8.66560790 0.94854636 9.49131069 -0.02790289 -0.01153157 0.00014487 +O 9.70332489 0.96059284 7.40613325 -0.05580831 -0.08099783 0.14448197 +O 11.19877906 2.76749950 8.52763059 0.09960820 -0.10004123 0.00895142 +O 10.10583564 2.77477604 10.72028983 0.06654184 0.01954509 -0.11815516 +O 12.31170236 2.79677904 6.32416174 0.00899919 0.05878798 0.02385160 +O 9.02504229 2.76107857 12.90693923 0.00966294 0.00378289 -0.06171417 +O 13.01522814 0.92521436 9.03873167 0.03245356 0.01506414 -0.05730463 +O 9.70882371 1.07425661 15.65651118 0.09155792 -0.13074931 -0.03672660 +O 10.80806757 0.91772262 13.44993189 -0.06632302 -0.07990815 0.17223221 +O 11.90696941 0.91277956 11.24802561 -0.01822206 -0.01212114 -0.00325291 +O 15.56010079 2.76523839 7.96308369 0.12054067 0.02007347 -0.07019153 +O 14.40245281 2.76837504 10.05309976 0.06496058 0.06010550 0.10161800 +O 13.43250987 2.76346298 12.31501685 0.20008314 -0.00442227 -0.09848617 +O 12.33907647 2.75805410 14.51175225 0.03799134 -0.01770974 -0.03982513 +O 16.30316735 0.88422679 10.70329581 -0.08465216 0.09474053 0.11616687 +O 14.15714834 0.92184782 15.00954489 0.01623325 0.06145197 -0.05123391 +O 13.04780117 0.92139051 17.22177749 -0.02348739 0.00104285 0.00674076 +O 15.26193971 0.89800594 12.79109911 -0.00468923 -0.02048021 0.04345476 +O 18.93549526 2.76879835 9.65309578 -0.00853239 -0.01620416 -0.13920544 +O 15.58369830 2.76768253 16.22761877 0.01187823 -0.01396534 -0.00874869 +O 17.96371633 2.76409216 11.86592982 -0.12311031 -0.04524963 0.02587842 +O 16.70663936 2.76762607 14.01337320 -0.00365437 0.00738932 -0.06559154 +O 16.30085207 0.77254693 18.95532254 -0.02258682 0.14753952 -0.06485342 +O 21.08790280 2.76042104 13.52388067 -0.07586886 0.10382268 -0.04170323 +O 18.89718066 2.76562629 17.94520194 0.04416300 0.01600781 0.00242206 +O 19.98148302 2.75801202 15.73489818 -0.09580858 -0.03512202 0.07140881 8 -Lattice="5.5525327493 -0.0038559092000000003 0.0058974415 -0.0068111942000000005 5.2022952975 -3.0013024914 0.0063882252 -0.0013987888 6.0001824934" Properties=species:S:1:pos:R:3 material_id=wbm-1-43915 energy=-55.579 dataset=MatBench pbc="T T T" -Ce 2.77514907 -0.01185181 3.95789286 -Ce 0.00295413 0.00515392 2.05611767 -Ce -0.00573731 1.76934800 -1.03068786 -Ce 2.77765415 1.77335898 1.02343500 -Ce 2.77605250 3.42193459 -1.97194724 -Ce -0.00304938 3.42047228 1.97494225 -O 1.39819459 1.74272956 3.00214586 -O 4.15884524 3.47190425 -0.00051491 -4 -Lattice="4.7463496313 -0.0007997004 2.7404665629 1.5822715436 4.4736714716 2.7388922875 0.0012761287 -0.00102581 5.4787229117" Properties=species:S:1:pos:R:3 material_id=wbm-1-17466 energy=-11.824 dataset=MatBench pbc="T T T" -Ba -0.00119172 0.00011275 -0.00011281 -Ba 3.16368802 2.23559214 5.47909771 -Cd 1.58585416 1.11990477 2.73791512 -Fe 4.74648284 3.35216376 8.22022261 -6 -Lattice="3.7319617565 -0.0009466666000000001 4.1814100000000003e-05 -0.0010229108 4.5956369615 2.6536266423 7.23328e-05 -0.0003030018 5.3077782209" Properties=species:S:1:pos:R:3 material_id=wbm-4-6969 energy=-30.372 dataset=MatBench pbc="T T T" -Er -0.00005431 0.00185018 0.00216761 -Ga 1.86549416 2.29712082 3.98076542 -Ga 1.86600106 -0.00029159 2.65357783 -Ga 1.86567063 2.29531877 1.32507671 -Co -0.00056334 3.06168439 5.30725229 -Co -0.00050670 1.53356535 2.65403258 -10 -Lattice="4.815071582 0.0041739232000000005 2.7762122098 1.6074724568 4.5394937506 2.7787866177 -0.0013484614000000002 0.0021998631000000003 5.5547596621" Properties=species:S:1:pos:R:3 material_id=wbm-3-54173 energy=-68.312 dataset=MatBench pbc="T T T" -Ba 1.60278253 1.13799946 2.78098169 -Ba 4.81410514 3.41079912 8.33607964 -Mn 3.18938810 2.28285227 5.59446251 -Ir -0.00679157 0.00200890 0.01135245 -O 2.43169219 3.38339639 6.90669419 -O 3.99864000 1.16165766 6.89862829 -O 2.43708405 3.37677657 4.19187977 -O 4.78343621 3.37302475 5.54100229 -O 3.99855338 1.16584680 4.18826758 -O 1.64649013 1.16204194 5.54456473 -4 -Lattice="5.5254494935 -6.8124e-05 2.87171e-05 -2.7627823554 3.5205558383 -2.7588947321 2.8717000000000003e-05 -0.0009544586 5.5248252578" Properties=species:S:1:pos:R:3 material_id=wbm-3-45738 energy=-9.471 dataset=MatBench pbc="T T T" -Na -0.00021662 0.00041866 0.00005525 -Na -0.00084058 3.52022540 0.00274933 -Dy 0.00022852 1.75886252 2.76342529 -In 2.76348129 1.76007124 0.00324507 -4 -Lattice="3.8763440861 -0.2075568717 3.1386768438 1.3757591914 3.6301253951 3.1385185562 -0.3164290669 -0.20645856510000002 4.9768372023000005" Properties=species:S:1:pos:R:3 material_id=wbm-4-30069 energy=-27.513 dataset=MatBench pbc="T T T" -Eu 1.23518650 0.80403919 2.81292004 -Sn 3.70323716 2.41232321 8.44288919 -Pd 2.35731210 1.53575111 5.37585422 -Pd 0.10777555 0.07205144 0.24938547 -10 -Lattice="4.3702299982 0.0003039376 -0.0015858931000000001 0.0003038148 4.3700729355 -0.00044532450000000004 -0.0035071106 -0.0010066810000000002 10.0583190695" Properties=species:S:1:pos:R:3 material_id=wbm-2-16915 energy=-63.128 dataset=MatBench pbc="T T T" -La 3.27103296 3.28353729 7.43403622 -La 1.08618107 1.09803072 2.62676882 -Fe 1.09225444 1.08626322 8.79886624 -Fe 3.28313802 3.27274337 1.25764248 -Fe 3.27401754 1.09279408 5.02589910 -Fe 1.09117175 3.27918423 5.02595303 -Sb 1.08920749 1.09463755 6.30519157 -Sb 3.27572919 3.27832715 3.75092953 -Sb 3.28045878 1.08849878 -0.00122874 -Sb 1.09544939 3.27384126 -0.00093803 -5 -Lattice="4.9534728687000005 0.0004830106 1.07114e-05 0.00048300400000000004 4.9529722688 -0.0003217518 1.07012e-05 -0.0003217551 4.9526198031" Properties=species:S:1:pos:R:3 material_id=wbm-1-5505 energy=-14.879 dataset=MatBench pbc="T T T" -Yb 2.47805063 0.00040643 2.47687127 -Yb -0.00322176 2.47815818 2.47514416 -Yb 2.47813081 2.47458440 -0.00110694 -B 2.47666945 2.47563156 2.47753365 -Pb 0.00132076 0.00091973 0.00002102 +Lattice="5.12872533 -0.04732496 -0.02890125 8.57001249 5.57249356 -0.04470228 8.57001248 4.0388969 2.46653138" Properties=species:S:1:pos:R:3:forces:R:3 energy=-51.85914914 dataset=MPtrj index=75 pbc="T T T" +Li 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 +Li 4.28500624 2.78624678 -0.02235114 -0.00000000 -0.00000000 -0.00000000 +V 11.13437515 4.78203275 1.19646392 -0.00000000 -0.00000000 -0.00000000 +Fe 6.84936891 1.99578597 1.21881507 -0.00000000 -0.00000000 -0.00000000 +O 3.34567887 0.96785389 0.59106283 -0.01320020 -0.05961710 -0.03640783 +O 7.64088080 3.75680183 0.57036127 -0.01781201 -0.01881505 -0.01149024 +O 10.35305894 3.02371805 1.84656730 0.01320020 0.05961710 0.03640783 +O 14.62786950 5.80726367 1.82256658 0.01781201 0.01881505 0.01149024 +45 +Lattice="5.10666287 0.0052222 0.92437062 -0.33861532 8.49848866 2.74717527 0.02032258 0.00536367 13.60902606" Properties=species:S:1:pos:R:3:forces:R:3 energy=-265.50360046 dataset=MPtrj index=76 pbc="T T T" +Na 2.07202403 3.46462447 4.69883852 -0.00976964 -0.00897671 0.00813293 +Na 2.06795822 0.32474326 4.68753293 -0.01757697 0.00155050 -0.00464654 +Na 1.09935903 7.89938230 10.36905968 -0.00565709 0.00056341 -0.02458625 +Na 3.65763753 0.19789247 9.42147624 -0.00245582 0.01749056 0.01431447 +Na 2.76444958 7.45757914 15.25223817 -0.01421459 -0.00040379 0.04164829 +Na 2.18301706 6.62748583 4.69773601 -0.00062571 -0.00320719 0.00987701 +Zn 4.61444474 4.75432928 6.72627081 -0.00737701 0.00215879 -0.00626782 +Zn 1.27767297 2.45902634 7.88067611 -0.00539445 -0.00650831 -0.00188198 +Zn 2.97111423 4.38414433 15.05338394 0.00155554 0.00213374 -0.01145133 +Zn 4.67324442 2.13424183 3.53358367 -0.00224448 0.00115456 -0.00145761 +Zn 1.26149102 3.94207780 10.66518842 0.01216226 0.00255914 0.00047348 +Zn 4.15711115 6.94571465 9.33075674 -0.01169047 0.00274910 -0.00711007 +Zn -0.30865240 8.49993667 16.34541572 0.00630784 0.00430187 -0.00475092 +Zn 3.44574813 2.29469068 12.39241732 0.01350652 0.00959719 -0.00342222 +Zn 0.76097286 6.09798016 13.32484147 0.00767778 0.00408625 0.00188402 +Si 1.80125458 5.52350450 7.79746656 -0.02282390 0.00126553 -0.00319189 +Si 0.92363727 0.88161995 10.65049785 0.00244205 0.01580138 -0.00647149 +Si -0.05487855 5.30796227 2.60464475 -0.00016330 0.00411372 -0.01282941 +Si 3.65554211 5.39339830 12.20290936 -0.02090415 -0.04786550 0.02482376 +Si 4.22202689 1.60685684 6.68946387 0.01843061 -0.01777467 0.03642268 +Si 2.39418367 1.34869597 1.56343174 0.01465118 -0.01443458 -0.03739181 +O 4.38529714 3.95731995 11.84239699 0.00684976 0.02376366 0.00949880 +O 1.82584379 0.08194379 0.68030652 0.00701134 0.00827543 0.00840761 +O 2.01121284 5.20554114 12.02642508 0.01932329 0.00164913 0.01313041 +O 3.85053566 0.85011755 2.20446985 0.00484612 0.00313986 -0.00126030 +O 1.94251776 2.09634908 11.13478848 0.00924826 -0.00118963 0.00034412 +O 0.30039503 5.94411588 7.20733820 -0.00353397 0.00248949 -0.00736100 +O 2.88529187 1.34296549 7.61311552 0.00165103 0.00515272 -0.00420317 +O 0.52896266 5.07011292 4.10615739 0.00124621 -0.00665942 0.00423294 +O 2.66842443 2.65658460 14.18304817 0.00090437 -0.00378231 0.00706952 +O 1.27439855 5.45130857 15.17287253 -0.01103600 -0.00845727 0.00947047 +O 2.71935568 5.15205921 6.48043467 0.00090170 -0.00518109 -0.01003862 +O 0.09025279 0.28213216 5.83583987 -0.01188047 0.00661257 -0.00538610 +O 4.12569622 6.65716011 3.37732818 0.00475205 -0.00040313 0.00891735 +O 1.69225237 4.19288513 8.77404460 -0.01381521 -0.00350461 -0.00557144 +O 4.73472783 0.76662198 12.63169577 0.00816399 -0.00147439 0.00219926 +O 1.46289253 1.78686988 2.83456726 -0.01902032 -0.00061809 0.01254245 +O 4.23677989 6.62545601 11.32558127 0.00349073 0.03813021 -0.02852297 +O 3.95020163 5.71996909 13.82824567 0.00605759 0.01234616 0.00556484 +O 0.35784244 1.24573913 9.16864475 0.02770349 -0.02372602 0.00194017 +O 3.67468622 1.92818914 5.18120041 -0.00808621 0.00363447 -0.04759859 +O 0.08320183 2.87213133 6.29583476 -0.00465260 -0.00269792 -0.01388108 +O 4.08120778 4.04013432 3.04221803 -0.00422615 0.00053278 0.00755622 +O 1.42207395 7.96417479 13.37502011 0.02216249 -0.01892433 0.02887764 +O 2.34155119 6.82838312 8.63022071 -0.00389768 0.00053670 -0.00804585 +24 +Lattice="4.740081 2.712747 0.0 -4.740081 2.712747 0.0 0.0 1.294799 10.183727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-144.75855234 dataset=MPtrj index=77 pbc="T T T" +Na -1.65072847 4.21462061 6.40449499 0.01630663 -0.00459200 0.01546865 +Na 1.65072847 4.21462061 6.40449499 -0.01630663 -0.00459200 0.01546865 +Na -1.65072847 2.50567239 3.77923201 0.01630663 0.00459200 -0.01546865 +Na 1.65072847 2.50567239 3.77923201 -0.01630663 0.00459200 -0.01546865 +Fe -3.17243667 3.56117302 1.29446372 -0.00476622 0.02893779 0.01872583 +Fe 3.17243667 3.15911998 8.88926328 0.00476622 -0.02893779 -0.01872583 +Fe 0.00000000 1.67850788 6.15472890 -0.00000000 0.07062907 0.01223808 +Fe 3.17243667 3.56117302 1.29446372 0.00476622 0.02893779 0.01872583 +Fe 0.00000000 3.13855817 8.89159535 0.00000000 -0.09675343 -0.11960491 +Fe 0.00000000 3.58173483 1.29213165 0.00000000 0.09675343 0.11960491 +Fe -3.17243667 3.15911998 8.88926328 -0.00476622 -0.02893779 -0.01872583 +Fe 0.00000000 5.04178512 4.02899810 -0.00000000 -0.07062907 -0.01223808 +O 1.53972999 2.71274700 0.00000000 0.07750765 -0.00000000 -0.00000000 +O -1.53972999 2.71274700 0.00000000 -0.07750765 -0.00000000 -0.00000000 +O -1.37677549 4.45422744 2.45394214 0.01966550 -0.00117140 -0.05004587 +O 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 +O 1.37677549 2.26606556 7.72978486 -0.01966550 0.00117140 0.05004587 +O 3.43112659 3.36014650 5.09186350 -0.03200806 -0.00000000 -0.00000000 +O 0.00000000 1.80135839 2.23710004 0.00000000 0.07473393 -0.09951452 +O -1.37677549 2.26606556 7.72978486 0.01966550 0.00117140 0.05004587 +O 0.00000000 3.36014650 5.09186350 0.00000000 -0.00000000 -0.00000000 +O 1.37677549 4.45422744 2.45394214 -0.01966550 -0.00117140 -0.05004587 +O 0.00000000 4.91893461 7.94662696 0.00000000 -0.07473393 0.09951452 +O -3.43112659 3.36014650 5.09186350 0.03200806 -0.00000000 -0.00000000 +56 +Lattice="7.3541 0.0 0.0 0.0 9.14 0.0 0.0 0.0 10.5355" Properties=species:S:1:pos:R:3:forces:R:3 energy=-366.3785815 dataset=MPtrj index=78 pbc="T T T" +Sr 6.72458904 1.75606820 9.67485500 0.03169053 -0.03456151 -0.05641274 +Sr 0.62951096 7.38393180 0.86064500 -0.03169053 0.03456151 0.05641274 +Sr 4.30656096 6.32606820 0.86064500 -0.03169053 -0.03456151 0.05641274 +Sr 3.04753904 7.38393180 6.12839500 0.03169053 0.03456151 0.05641274 +Sr 6.72458904 6.32606820 6.12839500 0.03169053 -0.03456151 0.05641274 +Sr 3.04753904 2.81393180 9.67485500 0.03169053 0.03456151 -0.05641274 +Sr 0.62951096 2.81393180 4.40710501 -0.03169053 0.03456151 -0.05641274 +Sr 4.30656096 1.75606820 4.40710501 -0.03169053 -0.03456151 -0.05641274 +Li 2.12165785 5.66497200 3.33237865 0.04807604 0.01622985 -0.04668830 +Li 0.70672901 3.49056600 7.58661355 -0.00081519 0.01575148 -0.06264443 +Li 4.38377901 5.64943400 8.21663645 -0.00081519 -0.01575148 0.06264443 +Li 5.23244215 3.47502800 7.20312135 -0.04807604 -0.01622985 0.04668830 +Li 2.97032099 3.49056600 2.31886355 0.00081519 0.01575148 -0.06264443 +Li 5.79870785 3.47502800 1.93537135 0.04807604 -0.01622985 0.04668830 +Li 1.55539215 1.09497200 7.20312135 -0.04807604 0.01622985 0.04668830 +Li 6.64737099 1.07943400 2.31886355 0.00081519 -0.01575148 -0.06264443 +Li 6.64737099 5.64943400 2.94888645 0.00081519 -0.01575148 0.06264443 +Li 0.70672901 8.06056600 8.21663645 -0.00081519 0.01575148 0.06264443 +Li 2.97032099 8.06056600 2.94888645 0.00081519 0.01575148 0.06264443 +Li 2.12165785 1.09497200 1.93537135 0.04807604 0.01622985 0.04668830 +Li 5.79870785 8.04502800 3.33237865 0.04807604 -0.01622985 -0.04668830 +Li 4.38377901 1.07943400 7.58661355 -0.00081519 -0.01575148 -0.06264443 +Li 1.55539215 5.66497200 8.60012865 -0.04807604 0.01622985 -0.04668830 +Li 5.23244215 8.04502800 8.60012865 -0.04807604 -0.01622985 -0.04668830 +Cr 4.45945270 5.00670920 4.39867661 -0.16196042 -0.09351967 0.19182469 +Cr 0.78240270 8.70329080 4.39867661 -0.16196042 0.09351967 0.19182469 +Cr 6.57169730 0.43670920 6.13682339 0.16196042 -0.09351967 -0.19182469 +Cr 2.89464730 4.13329080 6.13682339 0.16196042 0.09351967 -0.19182469 +Cr 0.78240270 4.13329080 0.86907340 -0.16196042 0.09351967 -0.19182469 +Cr 4.45945270 0.43670920 0.86907340 -0.16196042 -0.09351967 -0.19182469 +Cr 6.57169730 5.00670920 9.66642661 0.16196042 -0.09351967 0.19182469 +Cr 2.89464730 8.70329080 9.66642661 0.16196042 0.09351967 0.19182469 +N 4.42863902 0.62334800 9.51671715 -0.06262214 -0.07780588 0.18031892 +N 6.78195102 1.98155200 6.90707380 0.05175462 0.05579908 0.04918072 +N 5.84356786 4.12122600 3.95081250 0.00934708 -0.03508246 -0.03767429 +N 0.75158902 8.51665200 6.28653285 -0.06262214 0.07780588 -0.18031892 +N 4.24919898 1.98155200 1.63932380 -0.05175462 0.05579908 0.04918072 +N 2.92546098 3.94665200 4.24896715 0.06262214 0.07780588 0.18031892 +N 5.18758214 4.12122600 9.21856250 -0.00934708 -0.03508246 -0.03767429 +N 6.78195102 6.55155200 8.89617620 0.05175462 0.05579908 -0.04918072 +N 2.16651786 5.01877400 1.31693750 0.00934708 0.03508246 0.03767429 +N 1.51053214 5.01877400 6.58468750 -0.00934708 0.03508246 0.03767429 +N 0.57214898 7.15844800 3.62842620 -0.05175462 -0.05579908 -0.04918072 +N 3.10490102 2.58844800 6.90707380 0.05175462 -0.05579908 0.04918072 +N 0.75158902 3.94665200 9.51671715 -0.06262214 0.07780588 0.18031892 +N 4.24919898 6.55155200 3.62842620 -0.05175462 0.05579908 -0.04918072 +N 3.10490102 7.15844800 8.89617620 0.05175462 -0.05579908 -0.04918072 +N 1.51053214 0.44877400 9.21856250 -0.00934708 0.03508246 -0.03767429 +N 0.57214898 2.58844800 1.63932380 -0.05175462 -0.05579908 0.04918072 +N 4.42863902 5.19334800 6.28653285 -0.06262214 -0.07780588 -0.18031892 +N 5.84356786 8.69122600 1.31693750 0.00934708 -0.03508246 0.03767429 +N 2.16651786 0.44877400 3.95081250 0.00934708 0.03508246 -0.03767429 +N 2.92546098 8.51665200 1.01878285 0.06262214 0.07780588 -0.18031892 +N 6.60251098 5.19334800 1.01878285 0.06262214 -0.07780588 -0.18031892 +N 6.60251098 0.62334800 4.24896715 0.06262214 -0.07780588 0.18031892 +N 5.18758214 8.69122600 6.58468750 -0.00934708 -0.03508246 0.03767429 12 -Lattice="4.3139423808 -0.0009936584 0.0008173855000000001 -0.0015835060000000001 6.7979738649 0.0016122792 0.0014896418000000002 0.0018259952 8.1438090834" Properties=species:S:1:pos:R:3 material_id=wbm-3-62182 energy=-74.513 dataset=MatBench pbc="T T T" -Dy 3.23799665 3.25424575 1.53078231 -Dy 1.08003742 3.54603569 6.61922495 -Dy 1.08216975 0.14872386 5.60055686 -Dy 3.23582045 6.65349886 2.54728584 -Sn 3.23456623 2.32165318 4.63851770 -Sn 1.07820889 4.47931917 3.50767258 -Sn 3.23550548 5.71829093 7.57894075 -Sn 1.07872199 1.07543991 0.56558774 -Rh 3.23659396 1.62345383 7.23279395 -Rh 3.23327259 5.02550340 4.98447328 -Rh 1.07482822 5.16874558 0.91153780 -Rh 1.07536944 1.77792711 3.16005869 -4 -Lattice="2.6615747932 0.0003166518 9.42264e-05 0.000513848 4.1467779701 -0.0006935331 0.0001652367 -0.0007690152 4.5417070289" Properties=species:S:1:pos:R:3 material_id=wbm-2-12710 energy=-37.923 dataset=MatBench pbc="T T T" -Cr 0.00024951 3.10906049 3.80125411 -Cr 0.00058912 1.03628609 0.73972769 -Ir 1.33089040 3.11038063 1.45458585 -Ir 1.33120395 1.03660735 3.08655357 -6 -Lattice="3.160697316 0.0055980603 0.4827452143 1.5479248264 2.7636875677 0.48356367980000003 -0.3580592084 -0.2037532401 12.8166274837" Properties=species:S:1:pos:R:3 material_id=wbm-1-32055 energy=-37.975 dataset=MatBench pbc="T T T" -Mn 3.62828259 2.13993217 7.96547401 -Mn 0.71689880 0.43117703 5.81571373 -I 1.55408136 0.91419665 10.92458196 -I 2.80701122 1.64056044 2.86003665 -N 0.43831819 0.26479809 7.64907921 -N 3.90709662 2.30593276 6.13392357 -7 -Lattice="4.6132529398 0.00024475990000000003 0.0012599519000000001 0.0002447659 4.6142254656 -0.0013681913 0.0020154375 -0.0021880378 7.313699192" Properties=species:S:1:pos:R:3 material_id=wbm-2-22556 energy=-30.638 dataset=MatBench pbc="T T T" -Dy 0.00150587 -0.00170069 0.00270048 -In 2.30996718 0.00231289 5.13680940 -In 0.00096035 2.30588271 5.13740744 -In 2.30397694 2.30364048 0.00136423 -In -0.00146889 2.30619299 2.17585503 -In 2.30865980 0.00139766 2.17530054 -Os 0.00168390 -0.00149081 3.65464850 -10 -Lattice="3.2241317077 0.0004848636 0.0001538998 0.0005149330000000001 8.3258113362 0.0068342882 0.0002303507 0.0068209534 8.3315755216" Properties=species:S:1:pos:R:3 material_id=wbm-3-61094 energy=-38.318 dataset=MatBench pbc="T T T" -Cs 0.00518132 0.00200031 0.00577741 -Cs 0.00108729 4.16247279 4.16635163 -Yb 1.60832193 2.95498870 1.21571566 -Yb 1.61087420 1.21156916 5.38441050 -Yb 1.60884802 5.38634843 7.11789962 -Yb 1.61065372 7.11532663 2.96562108 -Rh 0.00276288 5.30535658 1.14075324 -Rh 0.00711801 7.18808348 5.30815314 -Rh 0.00032267 1.14078939 3.02534625 -Rh -0.00355285 3.03087931 7.19312325 -10 -Lattice="4.0687037397 0.00021204170000000002 -0.00029734440000000003 0.0002641851 4.0060640409 -0.7546496166000001 -0.0007974926 -0.0162195759 10.8222496001" Properties=species:S:1:pos:R:3 material_id=wbm-2-11711 energy=-66.736 dataset=MatBench pbc="T T T" -Eu 2.03561605 3.31698761 6.52713650 -Eu 2.03479774 0.67286411 3.54235750 -Co 0.00021204 2.42176675 1.85028277 -Co -0.00268891 1.56503310 8.21745084 -Ge -0.00029788 0.22735610 1.20917587 -Ge -0.00329493 3.75996012 8.85685617 -Ge 0.00320152 1.14080129 5.98136976 -Ge 0.00006084 2.85434031 4.08613545 -Ge 2.03292733 1.75919874 9.23964842 -Ge 2.03420715 2.23133829 0.82699194 -5 -Lattice="2.8833211769 -0.0001221195 2.4507e-05 -1.4417663645 2.4961550043000003 0.0003072726 -1.22092e-05 0.0005880890000000001 5.3772789818" Properties=species:S:1:pos:R:3 material_id=wbm-4-17981 energy=-32.454 dataset=MatBench pbc="T T T" -Li -0.00067905 1.66395907 3.42297825 -Li 1.44149538 0.83223209 1.95439989 -Cr 0.00196023 0.00087278 0.00006454 -N -0.00067506 1.66408571 1.12035162 -N 1.44098372 0.83209232 4.25742727 +Lattice="3.45704358 0.0 0.0 -1.72852179 2.99390932 -0.00011452 0.0 -0.00142485 39.40363965" Properties=species:S:1:pos:R:3:forces:R:3 energy=-79.82673954 dataset=MPtrj index=79 pbc="T T T" +Te -0.00000173 1.99565290 12.99513840 0.00000000 -0.00106001 -0.15516292 +Te -0.00000173 1.99571261 27.78208706 -0.00000000 -0.00055134 -0.21087503 +Te 1.72852354 0.99711711 1.81958017 -0.00000000 0.00393368 0.14668246 +Te 1.72852350 0.99796949 5.54143200 -0.00000000 -0.00100839 -0.17010017 +Te -0.00000173 1.99508106 9.24800361 0.00000000 0.00317047 0.27946631 +Te -0.00000173 1.99501874 24.03814633 0.00000000 0.00279814 0.19037206 +Mo 0.00000002 1.99576012 3.67882398 -0.00000000 -0.00339037 0.00283944 +W 0.00000000 1.99522338 18.50809769 -0.00000000 -0.00050457 -0.04818992 +W 1.72852179 0.99750211 11.12685734 0.00000000 -0.00147938 -0.09199398 +W 1.72852181 0.99753566 25.90953584 -0.00000000 -0.00228179 0.02367860 +S 1.72852352 0.99723002 17.00882423 -0.00000000 -0.00017783 0.13799601 +S 1.72852350 0.99722845 20.00386808 -0.00000000 0.00055139 -0.10471287 +40 +Lattice="-4.115266 -5.25698 0.149565 6.384859 -4.993943 0.419226 -2.717821 2.232268 7.100735" Properties=species:S:1:pos:R:3:forces:R:3 energy=-288.71749406 dataset=MPtrj index=80 pbc="T T T" +Li 2.40090992 -3.94356273 3.90216321 -0.00014134 0.00013893 -0.00059065 +Li -2.84915069 -4.07508229 3.76736195 0.00021446 0.00016660 0.00034018 +Li 0.64791248 -1.54288849 3.03599926 0.00503669 -0.00587897 -0.00843617 +Li 1.78530658 -6.66800660 3.32173703 0.00245220 -0.00507871 -0.00859143 +Li -2.23097623 -1.35027452 4.34911411 -0.00518578 0.00530233 0.00800248 +Li -1.09874720 -6.47613645 4.63220010 -0.00285766 0.00530838 0.00874665 +Li 1.63441103 -5.83270212 6.06469477 -0.01840594 0.02092164 -0.02974137 +Li 0.49855152 -0.70876048 5.78010554 -0.01262155 0.02209369 -0.02941120 +Li -0.94781905 -7.31140625 1.88929981 0.01850445 -0.02078560 0.02968047 +Li -2.08156116 -2.18443734 1.60494545 0.01310292 -0.02132639 0.03022657 +Nb -0.23625536 -3.55367344 5.09656413 -0.00470505 0.00189589 -0.01131146 +Nb -5.48619211 -3.68426091 4.96311138 -0.01689621 -0.00527647 -0.02042095 +Nb 5.03818570 -4.33343663 2.70777179 0.00160514 -0.00394811 0.00892610 +Nb -0.21223075 -4.46596109 2.57161939 0.02158852 0.00605856 0.01637938 +V 1.70216375 -7.68820159 0.42661473 -0.00151358 0.00134523 0.00004804 +V 2.38633642 -3.05832141 6.75686685 0.00003929 0.02603371 0.01508087 +V 2.41558254 -4.82888909 1.04753201 -0.00216284 -0.02555939 -0.01289549 +V -2.15042483 -0.33044577 7.24282259 0.00146671 -0.00146968 0.00383936 +V -2.86475949 -3.19103760 6.62109902 0.00886958 0.01567290 0.02169419 +V -2.83358618 -4.95906743 0.91358432 -0.00769213 -0.01645072 -0.02110521 +O -0.06121117 -7.04052583 6.57344186 0.00981571 0.00150223 0.02152985 +O -1.19695137 -1.91599960 6.28823684 0.03431680 0.00490309 0.02251452 +O 0.74770305 -6.10353074 1.38047461 -0.01026417 -0.00326227 -0.02173740 +O -0.38596678 -0.97725133 1.09692122 -0.03517658 -0.00506598 -0.02309386 +O 0.58561499 -4.23697437 7.06597776 -0.01202186 0.01515245 -0.05169368 +O -4.66491714 -4.36866342 6.93145630 -0.01017896 0.00147746 -0.04990909 +O 4.21611989 -3.65015265 0.73833188 0.01404519 -0.01502263 0.05131859 +O -1.03325221 -3.78149380 0.60329993 0.00860918 -0.00067142 0.04878978 +O 0.78486962 -5.17402358 4.25367544 -0.00461681 -0.03116720 -0.02378645 +O -0.35132082 -0.04910653 3.97108321 -0.00394698 -0.02576689 -0.03227667 +O -0.09831985 -7.97010369 3.70024609 0.00500769 0.03101685 0.02437130 +O -1.23170463 -2.84408644 3.41403267 0.00391588 0.02614111 0.03285039 +O 1.36193038 -3.23570098 1.99677714 0.01987347 0.00983377 0.00975411 +O 2.49665688 -8.36066526 2.28300366 0.00104267 0.03556797 -0.01162463 +O -2.94478324 0.34245250 5.38856467 -0.02207602 -0.00903235 -0.01208788 +O -1.81023206 -4.78339206 5.67075078 0.00045713 -0.03478273 0.01328100 +O 1.36363600 -2.42043734 4.93598005 0.04229448 0.00692232 0.03166763 +O -3.88641937 -2.55123405 4.80158748 0.04095507 0.01233640 0.01189861 +O 3.43820621 -5.46671388 2.86836282 -0.04071575 -0.00667975 -0.03064032 +O -1.81188295 -5.59892999 2.73312180 -0.04203404 -0.01256627 -0.01158615 9 -Lattice="3.8184881315 0.0002570918 0.0005364146 -7.10965e-05 5.2165799173 -3.0097240839 0.0008357830000000001 0.0011968872 6.0215212641" Properties=species:S:1:pos:R:3 material_id=wbm-1-35203 energy=-65.713 dataset=MatBench pbc="T T T" -Ni -0.00065347 1.29616883 -0.74725805 -Ni 0.00112410 3.92065466 2.26424358 -Ni 0.00002217 -0.00069564 1.49558061 -Mo 1.90892704 0.00264409 3.51516972 -Mo 1.90943448 2.17426109 1.25393250 -Mo 1.90880807 3.04406535 -1.75646133 -As 1.90930984 0.00072489 0.00049162 -As 0.00115612 1.73851994 3.01023565 -As 0.00114197 3.47750140 0.00053005 -4 -Lattice="3.5532774331 -0.0011339905 0.0035732777 -0.0014746429 4.0470383309 0.0005895116 0.0045888532000000004 0.0005867924000000001 4.041284737" Properties=species:S:1:pos:R:3 material_id=wbm-4-21661 energy=-39.18 dataset=MatBench pbc="T T T" -Hf 0.08681478 0.00036743 -0.00003609 -Mn -0.26809236 2.02665633 2.02080658 -Ru 1.86865667 -0.00206755 2.02224767 -Ru 1.86901252 2.02153492 0.00242936 -12 -Lattice="4.007242987 0.0003297396 0.0009319957 0.0005407313 6.4892024644 -0.000326716 0.0017619777 -0.0003941326 7.5529677364" Properties=species:S:1:pos:R:3 material_id=wbm-2-21026 energy=-98.642 dataset=MatBench pbc="T T T" -Zr 1.00150022 3.11923825 6.09773564 -Zr 1.00280650 6.36341225 5.23232097 -Zr 3.00518116 0.12680094 2.32347180 -Zr 3.00531693 3.37030333 1.45380726 -Ge 3.00680990 5.05129362 6.67097129 -Ge 3.00637548 1.80600663 4.65745823 -Ge 1.00256043 4.68414012 2.89439124 -Ge 1.00258492 1.43739030 0.88104987 -Ru 3.01059996 1.05757981 7.07678375 -Ru 3.00725255 4.30373521 4.26061648 -Ru 1.00485802 2.18672287 3.29834181 -Ru 1.00142812 5.42819215 0.47450490 -4 -Lattice="3.7679940537 0.0014581826000000001 2.1636130952 1.257166595 3.5502028797 2.1744951358 0.0035222606 -0.0006498502000000001 4.3526711298" Properties=species:S:1:pos:R:3 material_id=wbm-3-66946 energy=-29.674 dataset=MatBench pbc="T T T" -Sc 3.77145100 2.66406996 6.51774984 -Ga 1.25718990 0.88765299 2.17143677 -Ru 1.25740692 3.54938795 2.17622003 -Ru 2.51414062 1.77560172 4.34525755 -4 -Lattice="3.4094226441 0.0007059492000000001 1.9676392548 1.137484949 3.2129713255 1.9670414412000001 0.00042260370000000004 -0.00043333090000000004 3.9345464804" Properties=species:S:1:pos:R:3 material_id=wbm-1-12333 energy=-35.108 dataset=MatBench pbc="T T T" -Mn 3.41070456 2.41518253 5.90139267 -Cr -0.00039001 -0.00001117 0.00144280 -Cr 2.27348239 1.60639841 3.93610209 -Co 1.13719835 0.79829615 1.96490320 +Lattice="0.0 0.0 -4.17564897 -3.59590901 -6.22829667 0.0 -3.59528382 6.22793572 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.15126183 dataset=MPtrj index=81 pbc="T T T" +Pr -2.10541145 -3.64667935 -2.08782449 0.02760689 0.04781654 0.00000000 +Pr -2.98077334 -0.00012053 -2.08782449 -0.05128250 0.00096740 0.00000000 +Pr -2.10500153 3.64645020 -2.08782449 0.02647904 -0.04392824 0.00000000 +Al -0.83728249 -1.45021572 0.00000000 0.10240901 0.17737760 0.00000000 +Al -5.51684471 -0.00018891 0.00000000 -0.20243419 -0.00222554 0.00000000 +Al -0.83702503 1.45011399 0.00000000 0.09928972 -0.17642591 0.00000000 +Cu -3.59546944 2.07621698 0.00000000 -0.00021799 -0.00184587 -0.00000000 +Cu -3.59540134 -2.07602012 0.00000000 -0.00148957 -0.00111172 -0.00000000 +Cu -0.00000957 -0.00001657 -2.08782449 -0.00036042 -0.00062427 -0.00000000 +72 +Lattice="-0.03160165 0.0 8.96771757 13.27011927 0.0 -0.15819801 0.0 14.93534717 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-399.66316039 dataset=MPtrj index=82 pbc="T T T" +Pd 1.75837816 1.89489245 3.29000073 -0.00329558 0.01465782 -0.03019358 +Pd 11.48013946 13.04045472 5.51951883 0.00329558 -0.01465782 0.03019358 +Pd 11.49594028 9.36256604 1.03566004 0.00329558 0.01465782 0.03019358 +Pd 1.74257734 5.57278113 7.77385952 -0.00329558 -0.01465782 -0.03019358 +Pd 8.41453177 5.62043385 2.63303568 0.02771521 -0.00682808 0.11877169 +Pd 4.82398585 9.31491332 6.17648388 -0.02771521 0.00682808 -0.11877169 +Pd 4.83978667 13.08810744 1.69262510 -0.02771521 -0.00682808 -0.11877169 +Pd 8.39873095 1.84723973 7.11689446 0.02771521 0.00682808 0.11877169 +S 7.68910485 1.90824331 4.16705068 -0.10320022 0.05068585 -0.21980389 +S 5.54941277 13.02710386 4.64246888 0.10320022 -0.05068585 0.21980389 +S 5.56521359 9.37591689 0.15861010 0.10320022 0.05068585 0.21980389 +S 7.67330403 5.55943028 8.65090946 -0.10320022 -0.05068585 -0.21980389 +S 1.27581420 1.72743704 1.09062490 0.00056497 0.02237737 0.14772521 +S 11.96270342 13.20791013 7.71889466 -0.00056497 -0.02237737 -0.14772521 +S 11.97850425 9.19511062 3.23503587 -0.00056497 0.02237737 -0.14772521 +S 1.26001337 5.74023655 5.57448369 0.00056497 -0.02237737 0.14772521 +S 6.25234977 5.52670783 2.00929023 0.10224624 0.05494806 0.07103518 +S 6.98616785 9.40863934 6.80022933 -0.10224624 -0.05494806 -0.07103518 +S 7.00196868 12.99438141 2.31637055 -0.10224624 0.05494806 -0.07103518 +S 6.23654894 1.94096576 6.49314901 0.10224624 -0.05494806 0.07103518 +S 2.62633258 9.39087136 4.06459222 0.04621581 -0.03079084 0.25213923 +S 10.61218504 5.54447581 4.74492734 -0.04621581 0.03079084 -0.25213923 +S 10.62798587 1.92319777 0.26106855 -0.04621581 -0.03079084 -0.25213923 +S 2.61053175 13.01214940 8.54845101 0.04621581 0.03079084 0.25213923 +S 7.90290767 1.62132573 0.32485339 0.07138312 0.03909779 -0.05808518 +S 5.33560995 13.31402144 8.48466617 -0.07138312 -0.03909779 0.05808518 +S 5.35141078 9.08899931 4.00080738 -0.07138312 0.03909779 0.05808518 +S 7.88710684 5.84634786 4.80871218 0.07138312 -0.03909779 -0.05808518 +S 0.38675609 9.50187608 0.57278189 -0.07450129 -0.05357177 -0.00109637 +S 12.85176153 5.43347109 8.23673767 0.07450129 0.05357177 0.00109637 +S 12.86756235 2.03420250 3.75287889 0.07450129 -0.05357177 0.00109637 +S 0.37095527 12.90114467 5.05664067 -0.07450129 0.05357177 -0.00109637 +S 3.99585252 2.01282434 1.21808305 -0.01792526 -0.02015546 0.08933034 +S 9.24266510 12.92252283 7.59143651 0.01792526 0.02015546 -0.08933034 +S 9.25846593 9.48049793 3.10757773 0.01792526 -0.02015546 -0.08933034 +S 3.98005169 5.45484924 5.70194183 -0.01792526 0.02015546 0.08933034 +S 1.03346232 5.63107589 1.76606786 0.03177810 -0.05569974 -0.05240847 +S 12.20505530 9.30427128 7.04345170 -0.03177810 0.05569974 0.05240847 +S 12.22085613 13.09874947 2.55959291 -0.03177810 -0.05569974 0.05240847 +S 1.01766149 1.83659770 6.24992665 0.03177810 0.05569974 -0.05240847 +N 9.30506025 1.68542869 1.16165918 -0.05537144 0.06493050 -0.04007555 +N 3.93345737 13.24991848 7.64786038 0.05537144 -0.06493050 0.04007555 +N 3.94925820 9.15310227 3.16400160 0.05537144 0.06493050 0.04007555 +N 9.28925942 5.78224490 5.64551796 -0.05537144 -0.06493050 -0.04007555 +N 0.39956496 12.93225709 3.42917184 -0.09365344 0.04124250 0.09408248 +N 12.83895266 2.00309008 5.38034772 0.09365344 -0.04124250 -0.09408248 +N 12.85475348 5.46458351 0.89648893 0.09365344 0.04124250 -0.09408248 +N 0.38376414 9.47076366 7.91303063 -0.09365344 -0.04124250 0.09408248 +N 2.69166153 1.79744947 0.27976578 -0.04791766 0.03294004 0.05324495 +N 10.54685609 13.13789770 8.52975378 0.04791766 -0.03294004 -0.05324495 +N 10.56265692 9.26512305 4.04589500 0.04791766 0.03294004 -0.05324495 +N 2.67586070 5.67022412 4.76362456 -0.04791766 -0.03294004 0.05324495 +N 3.68450244 2.04308709 2.72753621 -0.06676277 -0.01156722 -0.06914042 +N 9.55401518 12.89226008 6.08198335 0.06676277 0.01156722 0.06914042 +N 9.56981600 9.51076067 1.59812457 0.06676277 -0.01156722 0.06914042 +N 3.66870162 5.42458650 7.21139499 -0.06676277 0.01156722 -0.06914042 +N 8.87747405 5.60233580 0.67493668 0.11225490 -0.03067405 0.25674640 +N 4.36104357 9.33301137 8.13458288 -0.11225490 0.03067405 -0.25674640 +N 4.37684440 13.07000938 3.65072409 -0.11225490 -0.03067405 -0.25674640 +N 8.86167322 1.86533779 5.15879547 0.11225490 0.03067405 0.25674640 +N 2.21682403 5.67009986 0.77321271 -0.07774973 -0.05446655 -0.15102991 +N 11.02169359 9.26524731 8.03630685 0.07774973 0.05446655 0.15102991 +N 11.03749442 13.13777344 3.55244807 0.07774973 -0.05446655 0.15102991 +N 2.20102320 1.79757373 5.25707149 -0.07774973 0.05446655 -0.15102991 +N 2.91364350 12.95401057 1.10472645 0.09791655 0.01546689 -0.26072538 +N 10.32487412 1.98133660 7.70479311 -0.09791655 -0.01546689 0.26072538 +N 10.34067494 5.48633699 3.22093432 -0.09791655 0.01546689 0.26072538 +N 2.89784268 9.44901018 5.58858524 0.09791655 -0.01546689 -0.26072538 +N 6.24524771 5.47977365 0.38782195 0.03945322 0.06184110 0.00745790 +N 6.99326991 9.45557352 8.42169761 -0.03945322 -0.06184110 -0.00745790 +N 7.00907074 12.94744723 3.93783882 -0.03945322 0.06184110 -0.00745790 +N 6.22944688 1.98789994 4.87168074 0.03945322 -0.06184110 0.00745790 +10 +Lattice="4.416844 0.0 0.0 0.0 4.416844 0.0 -2.208422 -2.208422 9.683322" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.90249191 dataset=MPtrj index=83 pbc="T T T" +Li 0.00000000 1.10421100 3.88882212 0.00000000 0.00000000 0.00503119 +Li 0.00000000 -1.10421100 8.73048312 0.00000000 0.00000000 0.00503119 +Li 2.20842200 1.10421100 5.79449988 0.00000000 0.00000000 -0.00503119 +Li 2.20842200 3.31263300 0.95283888 0.00000000 0.00000000 -0.00503119 +Cu 0.00000000 1.10421100 7.26249150 0.00000000 0.00000000 -0.00000000 +Cu 2.20842200 1.10421100 2.42083050 0.00000000 0.00000000 0.00000000 +Sn 2.20842200 3.31263300 3.86292891 -0.00000000 0.00000000 -0.22361992 +Sn 2.20842200 1.10421100 8.70458991 -0.00000000 -0.00000000 -0.22361992 +Sn 0.00000000 -1.10421100 5.82039309 0.00000000 -0.00000000 0.22361992 +Sn 0.00000000 1.10421100 0.97873209 -0.00000000 0.00000000 0.22361992 +66 +Lattice="-5.64738675 5.65748694 -5.62447775 5.64738675 -5.65748694 -5.62447775 -5.64738675 -5.65748694 -5.62447775" Properties=species:S:1:pos:R:3:forces:R:3 energy=-549.51151969 dataset=MPtrj index=84 pbc="T T T" +K 0.00000000 -2.47681655 -5.62447775 -0.00000000 -0.11410683 0.00000000 +K -5.64738675 0.02070550 -8.82624692 -0.00000000 0.09021568 -0.03060255 +K 0.00000000 -5.63678144 -8.04718633 -0.00000000 0.09021568 0.03060255 +Ba -3.18258842 -0.01682921 -5.62447775 -0.13837618 -0.02860468 -0.00000000 +Ba -2.46479839 -5.67431621 -11.24895556 0.13837618 -0.02860468 0.00000000 +Ba -5.64738675 -3.12979860 -11.24895550 -0.00000000 0.01215870 0.00000000 +C 2.14453023 -4.93976711 -5.62447781 0.05236508 0.31358119 0.00000000 +C -2.14453029 -4.93976706 -5.62447775 -0.05236508 0.31358119 0.00000000 +C -7.78645223 -0.71005846 -11.24895544 -0.04876077 -0.37061889 0.00000000 +C -3.50832121 -0.71005851 -11.24895550 0.04876077 -0.37061889 -0.00000000 +C 0.00000000 -3.51032785 -10.53052768 0.00000000 -0.03569230 -0.16432708 +C 0.00000000 -7.79618514 -10.52955465 -0.00000000 0.01941709 -0.05958817 +C -5.64738675 -2.13869820 -6.34387860 -0.00000000 0.01941709 0.05958817 +C -5.64738675 2.14715909 -6.34290557 -0.00000000 -0.03569230 0.16432708 +C -4.93051352 -5.65979797 -9.13031153 0.18908198 0.02531692 -0.01762156 +C -4.93051352 -5.65979797 -13.36759958 0.18908198 0.02531692 0.01762156 +C -0.71687329 -0.00231097 -7.74312178 -0.18908198 0.02531692 0.01762156 +C -0.71687329 -0.00231097 -3.50583372 -0.18908198 0.02531692 -0.01762156 +C -2.59442845 0.72201471 -8.92939320 -0.05705553 -0.10648795 0.08236183 +C -3.05295830 -4.93547223 -7.94404005 0.05705553 -0.10648795 -0.08236183 +C -8.70001084 -0.72035027 -8.92749235 0.04186678 0.11928415 0.09367268 +C 3.05262403 -6.37783716 -7.94594095 -0.04186678 0.11928415 -0.09367268 +C -3.31602905 3.05989560 -4.90014941 0.03211129 -0.08321079 -0.33428656 +C -2.33036687 -8.71453156 -10.52435161 -0.02121009 0.06610130 -0.30192165 +C -3.31701988 -3.05704462 -6.34908164 0.02121009 0.06610130 0.30192165 +C -2.33135770 -2.59759134 -11.97328384 -0.03211129 -0.08321079 0.33428656 +C -4.92700943 -3.32547190 -8.21549641 -0.04920536 -0.03353935 -0.10502374 +C 0.71903110 -2.33127878 -8.65591979 -0.06208399 0.00051784 0.09390782 +C -6.36776402 -3.32547184 -14.28241453 0.04920536 -0.03353935 0.10502374 +C -0.71903110 -2.33127878 -2.59303571 0.06208399 0.00051784 -0.09390782 +C -3.05262415 -6.37783716 -7.94594095 0.04186678 0.11928415 -0.09367268 +C -2.59476266 -0.72035027 -8.92749235 -0.04186678 0.11928415 0.09367268 +C 3.05295830 -4.93547223 -7.94404005 -0.05705553 -0.10648795 -0.08236183 +C -8.70034505 0.72201471 -8.92939320 0.05705553 -0.10648795 0.08236183 +C -2.33036687 -8.71453156 -11.97355939 -0.02121009 0.06610130 0.30192165 +C -3.31602905 3.05989560 -6.34880609 0.03211129 -0.08321079 0.33428656 +C -2.33135770 -2.59759134 -10.52462716 -0.03211129 -0.08321079 -0.33428656 +C -3.31701988 -3.05704462 -4.89987386 0.02121009 0.06610130 -0.30192165 +C -0.71903110 -2.33127878 -8.65591979 0.06208399 0.00051784 0.09390782 +C -6.36776402 -3.32547184 -8.21549635 0.04920536 -0.03353935 -0.10502374 +C 0.71903110 -2.33127878 -2.59303571 -0.06208399 0.00051784 -0.09390782 +C -4.92700943 -3.32547190 -14.28241459 -0.04920536 -0.03353935 0.10502374 +C 2.57973903 -4.21177363 -4.44895718 0.16377470 -0.08170340 -0.08186802 +C -2.57973903 -4.21177363 -6.79999832 -0.16377470 -0.08170340 0.08186802 +C -8.21733028 -1.44575382 -10.07034787 -0.15558914 0.09398124 -0.11704304 +C -3.07744317 -1.44575387 -12.42756307 0.15558914 0.09398124 0.11704304 +C 1.17907327 -3.07499951 -9.80491358 -0.06669928 0.23743365 0.07229091 +C -1.17651082 -8.24504869 -9.81056832 0.05070023 -0.18485613 0.09814977 +C -4.47087593 -2.58756186 -7.06286493 -0.05070023 -0.18485613 -0.09814977 +C -6.82646002 2.58248743 -7.06851967 0.06669928 0.23743365 -0.07229091 +C -4.20293239 -4.47885658 -8.69146542 -0.04165001 -0.06291863 0.11575233 +C -4.20566205 -6.83459618 -13.81162882 -0.00485506 0.04141913 -0.12239542 +C -1.44445442 1.17863042 -8.18196789 0.04165001 -0.06291863 -0.11575233 +C -1.44172464 -1.17710918 -3.06180438 0.00485506 0.04141913 0.12239542 +C -8.21733028 -1.44575382 -12.42756301 -0.15558914 0.09398124 0.11704304 +C -3.07744317 -1.44575387 -10.07034793 0.15558914 0.09398124 -0.11704304 +C 2.57973903 -4.21177363 -6.79999832 0.16377470 -0.08170340 0.08186802 +C -2.57973903 -4.21177363 -4.44895718 -0.16377470 -0.08170340 -0.08186802 +C -6.82389751 -2.58756180 -7.06286487 0.05070023 -0.18485613 -0.09814977 +C -4.46831348 2.58248743 -7.06851967 -0.06669928 0.23743365 -0.07229091 +C -1.17907327 -3.07499951 -9.80491358 0.06669928 0.23743365 0.07229091 +C 1.17651076 -8.24504874 -9.81056838 -0.05070023 -0.18485613 0.09814977 +C -1.44172458 -1.17710924 -8.18715107 0.00485506 0.04141913 -0.12239542 +C -1.44445442 1.17863042 -3.06698761 0.04165001 -0.06291863 0.11575233 +C -4.20566211 -6.83459612 -8.68628213 -0.00485506 0.04141913 0.12239542 +C -4.20293239 -4.47885658 -13.80644569 -0.04165001 -0.06291863 -0.11575233 4 -Lattice="3.6916107016 -0.0015734081000000001 0.0089727548 0.0094461812 3.6919927459 0.0088078208 -0.0020807747 -0.0022401825 3.6927893106000003" Properties=species:S:1:pos:R:3 material_id=wbm-1-15026 energy=-22.797 dataset=MatBench pbc="T T T" -Mn -0.00157196 -0.00077207 0.00055166 -F 1.84243939 0.01031175 3.68417497 -F 0.02187207 3.67875748 1.85551041 -F 3.68572466 1.84397156 0.02561780 -11 -Lattice="4.5756044158 -0.0408085851 -0.5511091733 -0.8583206817 5.5052235764 -1.6053017275 -0.0172222349 -0.0286640456 5.7986549761" Properties=species:S:1:pos:R:3 material_id=wbm-3-55880 energy=-85.324 dataset=MatBench pbc="T T T" -Y 1.69478658 3.75786093 0.43059268 -Y 2.00838173 1.68159757 3.21071395 -P -0.24765356 4.32129664 3.25701288 -P 3.94773692 1.11436442 0.38358666 -O 0.48422930 5.00648702 2.05725682 -O 2.98096910 1.98223038 -0.48768118 -O 3.21694712 0.43632198 1.58933837 -O 0.71826762 3.45394370 4.12856990 -O -0.00685563 -0.00884583 0.00762652 -O 3.11598454 3.43434974 2.20954262 -O 0.58751375 1.99914841 1.42466116 -7 -Lattice="3.8880724715 -0.00017133530000000002 0.0002473107 -0.0001713358 3.8880371785000003 0.00024299640000000002 0.000497314 0.0004882882 7.7702304509" Properties=species:S:1:pos:R:3 material_id=wbm-3-78207 energy=-33.147 dataset=MatBench pbc="T T T" -Zn 1.94489015 1.94489892 -0.00092472 -Bi -0.00017825 0.00118293 3.88566694 -Pd 0.00000750 1.94368474 1.90602885 -Pd 0.00031112 1.94405028 5.86482962 -Pd 1.94401215 -0.00044397 1.90504020 -Pd 1.94438047 -0.00048382 5.86521604 -Pd -0.00032815 0.00013041 0.00045466 -8 -Lattice="4.4473496728 -0.0004479284 -0.0002002381 -2.2240627608 3.8523298930000003 -0.0001582377 -0.00039296970000000003 -0.0005856164 8.7158032518" Properties=species:S:1:pos:R:3 material_id=wbm-2-13140 energy=-35.681 dataset=MatBench pbc="T T T" -Ce -0.00008994 2.57137654 2.18256219 -Ce 2.22316106 1.28566490 6.54044918 -In -0.00004055 -0.00134008 0.00017088 -In 0.00014949 -0.00152224 4.35771269 -Cu -0.00150884 2.56702811 7.91690827 -Cu 2.22391353 1.28293709 0.79540563 -Cu 2.22414129 1.28278763 3.55883834 -Cu -0.00124070 2.56666428 5.15218878 -12 -Lattice="3.8634498789 0.00044757740000000003 -0.8161487259 -0.16786499430000001 3.8236925952 -0.7981505239000001 0.0159089682 0.0123491664 9.643787809300001" Properties=species:S:1:pos:R:3 material_id=wbm-4-18011 energy=-101.48 dataset=MatBench pbc="T T T" -Li 0.81624783 2.86056407 3.98593980 -Li 2.84931644 0.96808239 4.05616582 -Y 0.21254212 3.83664710 8.76856067 -Ta 2.29366589 2.34879242 1.17288845 -Ta 1.47326799 1.49144932 6.84472649 -O 0.25180447 2.28214571 1.27057738 -O 1.01902449 1.09920039 5.06232345 -O 1.41694704 3.48161027 6.81769081 -O 3.42894375 1.55751122 6.76404895 -O 2.59947723 2.73396804 2.98764577 -O 2.25159085 0.35745632 1.21947577 -O 1.64016039 1.91288702 -0.76365501 -12 -Lattice="5.25976108 0.000263958 1.6106721157 2.3823100008 4.6900994636 1.6096248473 0.0271821303 0.0145971434 9.2601799613" Properties=species:S:1:pos:R:3 material_id=wbm-4-1713 energy=-51.234 dataset=MatBench pbc="T T T" -Tb -0.00447700 -0.00065410 0.01375363 -Tb 1.11908313 0.69196807 5.69695832 -Tb 6.54096363 4.01946348 6.78042920 -Al 5.84200291 1.95300785 4.43525849 -Al 4.39045262 4.32426345 4.43808508 -Al 3.83695219 2.34982793 6.23972998 -Al 1.82720497 2.74791191 8.03923932 -Al 3.18868562 1.95373097 3.62554162 -Al 3.28231485 0.38138761 8.04304172 -Al 4.48475725 2.75005921 8.85359034 -Ag 5.08720376 3.12192073 2.17320580 -Ag 2.58574872 1.58439601 10.30378958 -6 -Lattice="2.9178559979000003 5.10935e-05 -2.3197300000000002e-05 0.0001018979 4.6116608352 -2.662296409 -4.23267e-05 0.0001297154 5.3248175083" Properties=species:S:1:pos:R:3 material_id=wbm-3-8133 energy=-45.952 dataset=MatBench pbc="T T T" -Ti -0.00129924 -0.00105207 0.00198188 -B 0.00066235 3.07426752 0.00034003 -B 0.00006543 1.53746554 2.66315441 -Rh 1.45924156 2.30612899 1.33091277 -Rh 1.45905093 2.30681078 -1.33225786 -Rh 1.45918212 0.00003698 2.66087618 +Lattice="-0.0 3.45481037 3.45481037 3.45481037 -0.0 3.45481037 3.45481037 3.45481037 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.74052231 dataset=MPtrj index=85 pbc="T T T" +Yb 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Yb 3.45480346 3.45480346 3.45480346 -0.00000000 -0.00000000 -0.00000000 +Rh 5.18222246 5.18222246 5.18222246 0.00000000 -0.00000000 0.00000000 +Au 1.72740519 1.72740519 1.72740519 -0.00000000 -0.00000000 -0.00000000 +88 +Lattice="-3.6874696 7.66787224 9.62760504 3.6874696 -7.66787224 9.62760504 7.37493818 -1e-08 -0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-673.81415127 dataset=MPtrj index=86 pbc="T T T" +Li 0.00000000 0.00000000 14.44140756 -0.00000000 0.00000000 0.00000000 +Li 0.00000000 0.00000000 4.81380252 -0.00000000 0.00000000 0.00000000 +Li 3.68746909 -0.00000001 0.00000000 -0.00000000 0.00000000 0.00000000 +Li 3.68746909 -0.00000001 9.62760504 -0.00000000 0.00000000 0.00000000 +V -0.00000021 3.19574586 14.44140756 0.00000001 -0.11118871 -0.00000000 +V -0.00000021 3.19574586 4.81380252 0.00000001 -0.11118871 0.00000000 +V 7.37493839 -3.19574587 14.44140756 -0.00000001 0.11118871 0.00000000 +V 7.37493839 -3.19574587 4.81380252 -0.00000001 0.11118871 -0.00000000 +Si -2.28258777 5.69156037 9.62760504 -0.07252359 -0.09297816 0.00000000 +Si 1.40488156 1.97631187 9.62760504 -0.07252360 0.09297816 0.00000000 +Si 1.71556854 -2.56614193 9.62760504 -0.01145822 -0.24188221 0.00000000 +Si 1.92404238 1.16625806 12.55635157 0.01810096 -0.02673145 0.04124574 +Si 1.92404238 1.16625806 6.69885851 0.01810096 -0.02673145 -0.04124574 +Si 1.92403516 -1.16625807 2.92874653 0.01810096 0.02673145 0.04124574 +Si 1.92403516 -1.16625807 16.32646355 0.01810096 0.02673145 -0.04124574 +Si 1.97190045 5.10173030 9.62760504 0.01145825 -0.24188221 0.00000000 +Si 2.50424295 -1.90786760 12.58775730 -0.00824352 0.02242424 0.05269410 +Si 2.50424269 1.90786759 2.96015226 -0.00824351 -0.02242424 0.05269410 +Si 2.50424295 -1.90786760 6.66745278 -0.00824352 0.02242424 -0.05269410 +Si 2.50424269 1.90786759 16.29505782 -0.00824351 -0.02242424 -0.05269410 +Si 4.87069549 -1.90786760 2.96015226 0.00824351 0.02242424 0.05269410 +Si 4.87069549 -1.90786760 16.29505782 0.00824351 0.02242424 -0.05269410 +Si 4.87069523 1.90786759 6.66745278 0.00824352 -0.02242424 -0.05269410 +Si 4.87069523 1.90786759 12.58775730 0.00824352 -0.02242424 0.05269410 +Si 5.40303773 -5.10173031 9.62760504 -0.01145825 0.24188221 0.00000000 +Si 5.45090302 1.16625806 2.92874653 -0.01810096 -0.02673145 0.04124574 +Si 5.45089580 -1.16625807 6.69885851 -0.01810096 0.02673145 -0.04124574 +Si 5.45089580 -1.16625807 12.55635157 -0.01810096 0.02673145 0.04124574 +Si 5.45090302 1.16625806 16.32646355 -0.01810096 -0.02673145 -0.04124574 +Si 5.65936964 2.56614192 9.62760504 0.01145822 0.24188221 0.00000000 +Si 5.97005662 -1.97631188 9.62760504 0.07252360 -0.09297816 0.00000000 +Si 9.65752595 -5.69156038 9.62760504 0.07252359 0.09297816 0.00000000 +O -1.71592719 6.55321320 10.88956657 -0.01184816 -0.02447881 0.06729296 +O -1.71592719 6.55321320 8.36564351 -0.01184816 -0.02447881 -0.06729296 +O -1.66311794 4.18955010 9.62760504 -0.06823291 0.06809651 0.00000000 +O -0.60220700 1.77750810 15.67686969 -0.07660681 -0.00527707 0.03445746 +O -0.60220700 1.77750810 3.57834039 -0.07660681 -0.00527707 -0.03445746 +O -0.20600834 2.00691527 9.62760504 0.37290400 -0.06361219 0.00000000 +O 0.60221053 1.77750043 6.04925502 0.07660681 -0.00527707 0.03445746 +O 0.60220684 1.77750809 13.20594543 0.07660681 -0.00527707 -0.03445746 +O 1.19528185 5.68726245 8.32996476 -0.04846636 0.04766035 -0.10122144 +O 1.19528185 5.68726245 10.92524532 -0.04846636 0.04766035 0.10122144 +O 1.89164922 4.53664584 5.90217901 0.01722845 -0.02278119 -0.00030716 +O 1.89164922 4.53664584 13.35303107 0.01722845 -0.02278119 0.00030716 +O 1.97153489 1.11465903 10.88956657 -0.01184816 0.02447881 0.06729296 +O 1.97153489 1.11465903 8.36564351 -0.01184816 0.02447881 -0.06729296 +O 2.02435857 3.47832213 9.62760504 -0.06823290 -0.06809651 0.00000000 +O 1.79582715 -3.13122639 13.35303107 -0.01722845 -0.02278119 0.00030716 +O 1.79582715 -3.13122639 5.90217901 -0.01722845 -0.02278119 -0.00030716 +O 1.97250477 0.41548641 3.37534244 0.01755799 -0.09989186 -0.06869415 +O 1.97251228 -0.41548642 13.00294748 0.01755798 0.09989186 -0.06869415 +O 1.97251228 -0.41548642 6.25226260 0.01755798 0.09989186 0.06869415 +O 1.97250477 0.41548641 15.87986764 0.01755799 -0.09989186 0.06869415 +O 2.49220167 -1.98060979 8.32996476 0.04846635 0.04766035 -0.10122144 +O 2.49220167 -1.98060979 10.92524532 0.04846635 0.04766035 0.10122144 +O 3.27957381 1.97349101 6.25413883 -0.10633541 -0.06785315 0.06256905 +O 3.27958145 -1.97349102 15.88174387 -0.10633542 0.06785315 0.06256905 +O 3.27958145 -1.97349102 3.37346621 -0.10633542 0.06785315 -0.06256905 +O 3.27957381 1.97349101 13.00107125 -0.10633541 -0.06785315 -0.06256905 +O 3.48146796 5.66095696 9.62760504 0.37290399 0.06361219 0.00000000 +O 3.89347022 -5.66095697 9.62760504 -0.37290399 -0.06361219 0.00000000 +O 4.09536437 -1.97349102 13.00107125 0.10633541 0.06785315 -0.06256905 +O 4.09536437 -1.97349102 6.25413883 0.10633541 0.06785315 0.06256905 +O 4.09535673 1.97349101 15.88174387 0.10633542 -0.06785315 0.06256905 +O 4.09535673 1.97349101 3.37346621 0.10633542 -0.06785315 -0.06256905 +O 4.88273651 1.98060978 8.32996476 -0.04846635 -0.04766035 -0.10122144 +O 4.88273651 1.98060978 10.92524532 -0.04846635 -0.04766035 0.10122144 +O 5.40242590 0.41548641 6.25226260 -0.01755798 -0.09989186 0.06869415 +O 5.40242590 0.41548641 13.00294748 -0.01755798 -0.09989186 -0.06869415 +O 5.40243341 -0.41548642 15.87986764 -0.01755799 0.09989186 0.06869415 +O 5.40243341 -0.41548642 3.37534244 -0.01755799 0.09989186 -0.06869415 +O 5.57911103 3.13122638 5.90217901 0.01722845 0.02278119 -0.00030716 +O 5.57911103 3.13122638 13.35303107 0.01722845 0.02278119 0.00030716 +O 5.35057961 -3.47832214 9.62760504 0.06823290 0.06809651 0.00000000 +O 5.40340329 -1.11465904 8.36564351 0.01184816 -0.02447881 -0.06729296 +O 5.40340329 -1.11465904 10.88956657 0.01184816 -0.02447881 0.06729296 +O 5.48328896 -4.53664585 13.35303107 -0.01722845 0.02278119 0.00030716 +O 5.48328896 -4.53664585 5.90217901 -0.01722845 0.02278119 -0.00030716 +O 6.17965633 -5.68726246 8.32996476 0.04846636 -0.04766035 -0.10122144 +O 6.17965633 -5.68726246 10.92524532 0.04846636 -0.04766035 0.10122144 +O 6.77272765 -1.77750044 6.04925502 -0.07660681 0.00527707 0.03445746 +O 6.77273134 -1.77750810 13.20594543 -0.07660681 0.00527707 -0.03445746 +O 7.58094652 -2.00691528 9.62760504 -0.37290400 0.06361219 0.00000000 +O 7.97714518 -1.77750811 15.67686969 0.07660681 0.00527707 0.03445746 +O 7.97714518 -1.77750811 3.57834039 0.07660681 0.00527707 -0.03445746 +O 9.03805612 -4.18955011 9.62760504 0.06823291 -0.06809651 0.00000000 +O 9.09086537 -6.55321321 10.88956657 0.01184816 0.02447881 0.06729296 +O 9.09086537 -6.55321321 8.36564351 0.01184816 0.02447881 -0.06729296 +14 +Lattice="3.55633445 6.498e-05 -0.00056417 -0.00264817 6.78089942 -0.03144328 -0.00540968 -0.05414427 10.09656344" Properties=species:S:1:pos:R:3:forces:R:3 energy=-75.84768314 dataset=MPtrj index=87 pbc="T T T" +Pb 1.78236937 3.23027050 3.06609755 -0.00575974 0.06795067 0.03858679 +Pb 1.77585101 0.13389328 8.12603900 -0.00133161 -0.13528266 0.34913585 +Pb 0.00015957 3.39179673 -0.01417945 -0.00430189 -0.05644768 -0.01860447 +Pb 1.76264943 -0.16017266 1.97125994 0.02119669 0.07317639 -0.31501759 +Pb 1.76729124 3.53188423 6.99399879 0.01048897 -0.05639959 0.03647136 +Pb -0.00408459 -0.01542086 5.04902067 0.02212711 -0.33360476 -0.03753275 +O 1.77739959 2.27896419 0.91332365 0.00282519 -0.00220494 -0.15496713 +O 1.77273027 4.44918573 9.15294266 -0.00044990 0.01783551 0.13149904 +O 1.77777152 1.06550201 5.96902742 -0.01673682 0.04207146 -0.17375463 +O 1.77443780 5.63699462 4.08326327 -0.01293015 0.16762741 0.27051967 +O -0.00414063 2.27418222 8.23208266 -0.00437635 0.01061813 -0.53549511 +O -0.00201829 1.04009233 3.14565135 -0.01155536 -0.12309735 0.02545348 +O -0.00457647 5.65572024 6.91554294 -0.00080604 0.27663529 -0.09457540 +O -0.00022990 4.43037642 1.84839719 0.00160990 0.05112212 0.47828089 +21 +Lattice="-3.94455323 -3.94455323 0.0 1.97136812 -1.97136812 6.40078021 -3.93929126 7.88384449 -0.00157916" Properties=species:S:1:pos:R:3:forces:R:3 energy=-133.51090801 dataset=MPtrj index=88 pbc="T T T" +Sr -1.94374742 1.94374742 1.86506598 0.32863624 -0.32863624 0.11069157 +Sr -5.94043863 1.99588145 1.88421334 -0.28754134 0.28754134 0.08222829 +Sr -1.97083805 -1.97371123 1.85308238 -0.01768807 0.01768807 -0.21067911 +Sr -3.96872895 0.02417572 4.53413507 -0.32863624 0.32863624 -0.11069157 +Sr -3.94163832 3.94163437 4.54611867 0.01768807 -0.01768807 0.21067911 +Sr 0.02796226 -0.02795831 4.51498771 0.28754134 -0.28754134 -0.08222829 +Zn 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 +Ru -3.97958657 0.03502936 -0.00680232 0.46273047 -0.46273047 0.02087894 +Ru -3.90425792 3.90426190 0.00522316 -0.46273047 0.46273047 -0.02087894 +O -1.97712939 1.97712548 4.32532146 0.08070408 -0.08070408 0.16231931 +O -5.90777508 1.96322580 4.27129079 0.03318621 -0.03318621 0.06677172 +O -1.96800475 -1.97654848 4.33838040 -0.09841195 0.09841195 0.19002111 +O -3.93534698 -0.00920234 2.07387959 -0.08070408 0.08070408 -0.16231931 +O -3.94447162 3.94447162 2.06082065 0.09841195 -0.09841195 -0.19002111 +O -0.00470129 0.00469734 2.12791026 -0.03318621 0.03318621 -0.06677172 +O -3.94192224 1.96964563 -0.00078958 -0.00000000 0.00000000 0.00000000 +O -3.93827613 5.82851050 -0.00312749 0.13931123 -0.41758622 -0.01300393 +O -3.94556836 -1.88921924 0.00154833 -0.13931123 0.41758622 0.01300393 +O -1.96964563 3.94192225 -0.00078958 -0.00000000 0.00000000 0.00000000 +O -5.82851444 3.93827219 -0.00312749 0.41758622 -0.13931123 -0.01300393 +O -2.05533005 0.00101907 0.00154833 -0.41758622 0.13931123 0.01300393 +40 +Lattice="9.0934 0.0 0.0 0.0 9.0934 0.0 0.0 0.0 9.0934" Properties=species:S:1:pos:R:3:forces:R:3 energy=-262.4765163 dataset=MPtrj index=89 pbc="T T T" +Y 0.00000000 4.54670000 6.82005000 -0.00000000 -0.00000000 -0.00000000 +Y 4.54670000 2.27335000 0.00000000 -0.00000000 -0.00000000 -0.00000000 +Y 6.82005000 0.00000000 4.54670000 -0.00000000 -0.00000000 -0.00000000 +Y 0.00000000 4.54670000 2.27335000 -0.00000000 -0.00000000 -0.00000000 +Y 4.54670000 6.82005000 0.00000000 -0.00000000 -0.00000000 -0.00000000 +Y 2.27335000 0.00000000 4.54670000 -0.00000000 -0.00000000 -0.00000000 +Ge 4.54670000 4.54670000 4.54670000 -0.00000000 -0.00000000 -0.00000000 +Ge 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 +Ge 7.25614218 3.22402860 4.54670000 -0.01874091 0.02794019 -0.00000000 +Ge 5.86937140 4.54670000 7.25614218 -0.02794019 -0.00000000 -0.01874091 +Ge 4.54670000 1.83725782 5.86937140 -0.00000000 0.01874091 -0.02794019 +Ge 1.83725782 5.86937140 4.54670000 0.01874091 -0.02794019 -0.00000000 +Ge 3.22402860 4.54670000 1.83725782 0.02794019 -0.00000000 0.01874091 +Ge 4.54670000 7.25614218 3.22402860 -0.00000000 -0.01874091 0.02794019 +Ge 7.25614218 5.86937140 4.54670000 -0.01874091 -0.02794019 -0.00000000 +Ge 5.86937140 4.54670000 1.83725782 -0.02794019 -0.00000000 0.01874091 +Ge 1.83725782 3.22402860 4.54670000 0.01874091 0.02794019 -0.00000000 +Ge 3.22402860 4.54670000 7.25614218 0.02794019 -0.00000000 -0.01874091 +Ge 4.54670000 7.25614218 5.86937140 -0.00000000 -0.01874091 -0.02794019 +Ge 4.54670000 1.83725782 3.22402860 -0.00000000 0.01874091 0.02794019 +Ge 2.70944218 0.00000000 7.77072860 -0.01874091 -0.00000000 0.02794019 +Ge 1.32267140 2.70944218 0.00000000 -0.02794019 -0.01874091 -0.00000000 +Ge 0.00000000 1.32267140 6.38395782 -0.00000000 -0.02794019 0.01874091 +Ge 6.38395782 0.00000000 1.32267140 0.01874091 -0.00000000 -0.02794019 +Ge 7.77072860 6.38395782 0.00000000 0.02794019 0.01874091 -0.00000000 +Ge 0.00000000 7.77072860 2.70944218 -0.00000000 0.02794019 -0.01874091 +Ge 2.70944218 0.00000000 1.32267140 -0.01874091 -0.00000000 -0.02794019 +Ge 1.32267140 6.38395782 0.00000000 -0.02794019 0.01874091 -0.00000000 +Ge 6.38395782 0.00000000 7.77072860 0.01874091 -0.00000000 0.02794019 +Ge 7.77072860 2.70944218 0.00000000 0.02794019 -0.01874091 -0.00000000 +Ge 0.00000000 1.32267140 2.70944218 -0.00000000 -0.02794019 -0.01874091 +Ge 0.00000000 7.77072860 6.38395782 -0.00000000 0.02794019 0.01874091 +Os 6.82005000 2.27335000 6.82005000 -0.00000000 -0.00000000 -0.00000000 +Os 2.27335000 6.82005000 2.27335000 -0.00000000 -0.00000000 -0.00000000 +Os 6.82005000 6.82005000 2.27335000 -0.00000000 -0.00000000 -0.00000000 +Os 2.27335000 2.27335000 6.82005000 -0.00000000 -0.00000000 -0.00000000 +Os 2.27335000 6.82005000 6.82005000 -0.00000000 -0.00000000 -0.00000000 +Os 6.82005000 2.27335000 2.27335000 -0.00000000 -0.00000000 -0.00000000 +Os 2.27335000 2.27335000 2.27335000 -0.00000000 -0.00000000 -0.00000000 +Os 6.82005000 6.82005000 6.82005000 -0.00000000 -0.00000000 -0.00000000 +16 +Lattice="5.05803157 0.0 0.0 0.0 5.45375812 0.0 0.0 0.0 6.37128177" Properties=species:S:1:pos:R:3:forces:R:3 energy=-110.58259204 dataset=MPtrj index=90 pbc="T T T" +Li 2.81525525 1.80475109 4.77044970 0.00137391 -0.00103569 0.00624338 +Li 2.81525525 1.80475109 1.60083207 0.00137391 -0.00103569 -0.00624338 +Li 0.28623947 3.64900703 1.58480881 0.00137391 0.00103569 0.00624338 +Li 0.28623947 3.64900703 4.78647296 0.00137391 0.00103569 -0.00624338 +Mn 2.82775320 4.54951761 0.00000000 0.00840733 0.01056294 0.00000000 +Mn 0.29873741 0.90424051 3.18564089 0.00840733 -0.01056294 0.00000000 +Si 0.25353171 0.97437388 0.00000000 -0.03954732 0.01601791 0.00000000 +Si 2.78254749 4.47938424 3.18564089 -0.03954732 -0.01601791 0.00000000 +O 3.65709815 1.01333640 0.00000000 0.03866539 0.03567743 0.00000000 +O 0.81962180 1.74869328 5.02101290 0.00912692 -0.00907909 0.01414400 +O 3.34863758 3.70506484 1.83537202 0.00912692 0.00907909 0.01414400 +O 1.12808236 4.44042172 3.18564089 0.03866539 -0.03567743 0.00000000 +O 0.73622715 4.83568000 0.00000000 -0.02852706 0.01712497 0.00000000 +O 3.26524293 0.61807812 3.18564089 -0.02852706 -0.01712497 0.00000000 +O 3.34863758 3.70506484 4.53590975 0.00912692 0.00907909 -0.01414400 +O 0.81962180 1.74869328 1.35026887 0.00912692 -0.00907909 -0.01414400 8 -Lattice="7.1306067663 -0.0418463191 -1.9161884217 -4.2032879601 5.7659799603 -1.917580792 0.020465315 0.0382011451 7.3861798875" Properties=species:S:1:pos:R:3 material_id=wbm-1-56478 energy=-23.281 dataset=MatBench pbc="T T T" -Cs -2.08189843 2.89960116 2.73883083 -Cs 3.57443994 -0.00444840 2.73371394 -Sn -0.00122096 0.00053311 0.00026316 -Hg 1.46058333 2.86249365 -1.92091142 -Te 0.31791220 5.29859019 -2.89793276 -Te 1.21267280 2.36660041 0.88874160 -Te 0.23902225 0.46547368 4.62563047 -Te 4.10137592 3.35995941 -2.89728371 -12 -Lattice="4.0084060663 0.0005764682 -1.0762347554 0.0009287131 6.5928033835 -8.9685e-05 0.0052170845 -0.000109345 8.025775102" Properties=species:S:1:pos:R:3 material_id=wbm-2-18753 energy=-54.632 dataset=MatBench pbc="T T T" -Y 1.52733856 4.94537879 5.69087835 -Y 2.48577663 1.64816765 1.25994315 -Ga 3.30302828 0.33292439 4.29915149 -Ga 0.71331581 6.26320963 2.65135643 -Ga 0.71169457 3.62882498 2.64717968 -Ga 3.30378773 2.96689797 4.29890368 -Ga -0.00032148 3.29618682 -0.00287632 -Ga 0.00013022 -0.00048377 0.00145091 -Ga 1.74755377 1.64429081 6.51487302 -Ga 2.26566392 4.94130698 0.43480674 -Pd 1.10912609 1.65053974 4.13176967 -Pd 2.90612957 4.94551024 2.81977167 +Lattice="-3.3179282 3.33657231 -4.05366329 3.3179282 -3.33657231 -4.05366329 -3.3179282 -3.33657231 -4.05366329" Properties=species:S:1:pos:R:3:forces:R:3 energy=-54.68887404 dataset=MPtrj index=91 pbc="T T T" +Cs -3.31792820 -3.32294028 -10.13415823 0.00000000 0.01609701 0.00000000 +Cs -3.31792820 -3.32294028 -6.08049494 0.00000000 0.01609701 0.00000000 +C -3.30963139 -0.01200852 -8.10732658 0.00243602 0.02225865 -0.00000000 +C -0.00829684 -3.34858087 -8.10732662 -0.00243602 0.02225865 0.00000000 +N -2.46758474 -0.86525541 -8.10732658 -0.01029844 -0.01757972 -0.00000000 +N -0.85034014 -4.20182439 -8.10732253 0.01029844 -0.01757972 0.00000000 +O -0.86014425 -2.47294037 -4.05366333 0.00536208 -0.02077594 -0.00000000 +O -2.45778398 0.86363197 -4.05366329 -0.00536208 -0.02077594 -0.00000000 4 -Lattice="4.3410080489 2.87178e-05 -0.0006352376000000001 -2.1704788126 3.7632358088 0.0015940318000000001 -0.0012334188 0.0028780793 7.7130274174" Properties=species:S:1:pos:R:3 material_id=wbm-3-46963 energy=-19.359 dataset=MatBench pbc="T T T" -Na -0.00174309 0.00050433 3.85553494 -Y -0.00071042 -0.00099893 0.00159888 -Te -0.00027509 2.50883155 1.76656087 -Te 2.17140771 1.25924470 5.94680524 -10 -Lattice="4.0597165719 9.70039e-05 -0.0002654449 9.69888e-05 4.0601772665 0.00016972070000000002 -0.0006523297 0.0004168787 9.9082690348" Properties=species:S:1:pos:R:3 material_id=wbm-3-617 energy=-46.468 dataset=MatBench pbc="T T T" -Ca 3.04459370 3.04695699 7.47741386 -Ca 1.01509421 1.01623687 2.43011490 -Al 3.04467645 3.04516234 1.23669164 -Al 3.04438321 1.01571769 4.95364204 -Al 1.01452357 1.01583163 8.67227836 -Al 1.01407083 3.04494044 4.95409192 -Ni 1.01493057 1.01403187 6.27573256 -Ni 1.01530132 3.04441577 0.00008210 -Ni 3.04514684 1.01445024 -0.00050564 -Ni 3.04373780 3.04529503 3.63305578 -2 -Lattice="4.2015638216 -0.00021049490000000002 5.94562e-05 -0.000210852 4.2055598703 -0.0012476435 5.95852e-05 -0.0012475543 4.2028815909" Properties=species:S:1:pos:R:3 material_id=wbm-1-5597 energy=-5.094 dataset=MatBench pbc="T T T" -Ba -0.00143994 -0.00159523 -0.00023243 -Tl 2.10214622 2.10364613 2.10107913 -12 -Lattice="3.3574101519 0.0006585544 -0.0013736133 -1.6693884476 7.1639649726 -0.0035149134000000003 -0.0040285461000000005 -0.0068621227 10.3165803357" Properties=species:S:1:pos:R:3 material_id=wbm-3-65212 energy=-56.488 dataset=MatBench pbc="T T T" -Fe 1.68471436 2.45756768 2.57396576 -Fe -0.00004925 4.70342323 7.73190683 -S 0.00072602 3.29749352 9.52515557 -S 1.68329571 3.87268547 0.78700720 -S 1.67983848 3.13533206 7.74483248 -S 0.00608554 4.02047450 2.58779167 -S 1.67869185 5.91976511 8.75909785 -S 0.00531682 1.24423780 1.54298402 -S 0.00631993 1.23898586 3.60091715 -S 1.67798447 5.91474800 6.70159659 -S 0.00068095 3.28495059 5.94636555 -S 1.68035406 3.85690459 4.36853020 -2 -Lattice="3.2331109716 -0.0004450001 1.8676053996 1.0776745065 3.0486114036 1.8669292003 0.0006592956 -0.0003619809 3.7340688657000003" Properties=species:S:1:pos:R:3 material_id=wbm-1-61176 energy=-5.575 dataset=MatBench pbc="T T T" -Zn -0.00006555 0.00015145 -0.00012394 -Se 2.15578794 1.52375077 3.73442567 -5 -Lattice="3.7096125744 0.0017484452 -1.4671015067 -0.5798071367000001 3.6652217824 -1.4658734492 0.0492817541 0.059573797000000005 5.5537225686" Properties=species:S:1:pos:R:3 material_id=wbm-2-46367 energy=-32.196 dataset=MatBench pbc="T T T" -Er 1.77192730 2.08016908 -0.93534447 -Fe 0.73175367 0.85838322 1.85018719 -Si 2.90887149 1.23548921 1.93404556 -Si -0.00101832 -0.00196777 -0.00203085 -Si 0.76511535 3.06812830 1.93498704 -10 -Lattice="3.9107964183 0.00025246730000000003 -0.0005014020000000001 0.0003372001 3.8246210597 -0.7115363641 -0.0013593673 0.0186987314 10.7356038409" Properties=species:S:1:pos:R:3 material_id=wbm-2-46409 energy=-64.058 dataset=MatBench pbc="T T T" -Tm -0.00032568 3.18949452 6.50660058 -Tm 0.00019006 0.62062935 3.33711572 -Mn 1.95643288 1.48565339 7.98776929 -Mn 1.95637201 2.32406239 1.85172576 -Si 1.95165865 1.07650074 5.78508059 -Si -0.00050389 2.11177331 0.72440440 -Si 1.95614812 2.73361280 4.05983883 -Si 0.00062087 1.69683694 9.12191733 -Si 1.95485894 0.20099190 1.07843952 -Si 1.95192984 3.61018179 8.76499436 -2 -Lattice="3.7829991157 -0.0009281710000000001 0.0005371419 -0.0009276783 3.7814680669 -0.0009455642 0.0006448769 -0.0011262997000000001 4.5796731978" Properties=species:S:1:pos:R:3 material_id=wbm-4-37203 energy=-5.284 dataset=MatBench pbc="T T T" -Sr 1.89157779 1.88915345 2.28973192 -In -0.00021964 0.00055335 -0.00009953 -8 -Lattice="5.3968962397 0.0025302687000000003 3.1142839224 1.7989894034 5.0910805798 3.118374223 -0.0018544371 0.0036983702 6.2317795753" Properties=species:S:1:pos:R:3 material_id=wbm-2-15508 energy=-43.905 dataset=MatBench pbc="T T T" -Dy 3.60714645 2.55120115 6.24081021 -Pb -0.01490015 -0.01355837 -0.02858111 -F 2.75985510 3.73217661 7.68233115 -F 4.43590353 1.36668190 7.69120063 -F 4.43624583 1.36137009 4.78142396 -F 1.92336449 1.37111238 6.23490098 -F 5.27229226 3.74043533 6.23489108 -F 2.75920173 3.73116318 4.78855516 +Lattice="-1.88283204 1.88317168 3.83990468 1.88316164 -1.88283247 3.8399 1.8832307 1.88323114 -3.83973985" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.13092798 dataset=MPtrj index=92 pbc="T T T" +Li 0.00032799 1.88323019 1.92003316 0.00047096 0.00043746 -0.00056262 +Li 1.88322432 0.00032498 1.92002691 -0.00020940 0.00113606 -0.00054447 +Li 1.88339375 1.88339218 0.00016445 0.00013303 0.00081045 -0.00055864 +Ni 1.88316384 -1.88281626 3.83988744 -0.00039459 -0.00238397 0.00166573 +19 +Lattice="4.882912 -0.173449 0.015671 -0.175841 5.147161 0.034688 0.023951 0.074115 9.624528" Properties=species:S:1:pos:R:3:forces:R:3 energy=-98.40536463 dataset=MPtrj index=93 pbc="T T T" +Ca 2.67196390 0.08648194 0.09790704 -0.00304074 -0.03110314 -0.44109398 +Co 0.06331509 3.03095768 0.13783713 -0.01015159 -0.19043321 -0.09111784 +Co 0.17402380 0.39533661 3.28372699 -0.12716690 -0.09686237 0.17869222 +Co 4.79568154 0.01748082 6.33369661 0.09367530 -0.03583086 0.36950209 +Co 2.60770008 2.59322676 1.95009185 -0.13662775 -0.06994985 -0.27042650 +Co 2.32666255 2.57795757 7.83801933 0.02788591 0.00351363 -0.28743090 +Co 2.26260078 2.70534609 4.73327738 0.06309519 0.10493391 0.43378708 +O 1.48313403 1.79211691 3.20094111 0.29244396 0.19711073 -0.30787372 +O 3.05879489 3.08460512 0.04026929 -0.12260052 0.01295775 0.72567062 +F 0.87831510 4.26196939 1.49158369 0.07644605 0.01167850 0.22522359 +F 0.88317530 4.12748014 8.12347643 -0.03696164 0.07554156 0.17457058 +F 0.85254759 4.39570663 4.90466528 0.17942930 -0.16108854 -0.41920354 +F 1.02125047 1.51108854 9.16595398 -0.00303708 0.05108527 0.04295339 +F 1.29748653 1.72896466 6.33081285 0.02701001 0.08442450 -0.14781491 +F 3.29855466 3.57023272 6.35244639 -0.18930556 -0.14822801 -0.13086906 +F 3.42118653 3.86699618 3.26365772 0.02032305 -0.07450669 0.02505240 +F 4.01776099 1.10145109 1.61993303 -0.01500499 0.08451914 0.21059432 +F 3.57899451 0.90542787 7.78673928 0.02190656 -0.05564444 0.21548919 +F 3.89228920 1.06356432 4.83293242 -0.15831857 0.23788210 -0.50570503 7 -Lattice="6.3836304771 -0.2238054714 -1.9495849947 -2.5769158914 5.8476119085 -1.9511317557 -0.1497786728 -0.22279007180000002 6.6711810058" Properties=species:S:1:pos:R:3 material_id=wbm-1-49423 energy=-25.936 dataset=MatBench pbc="T T T" -Cs 3.63378461 -0.27961566 -1.21639761 -Cs -0.19198356 -0.28164948 3.82905224 -Cs -1.61382763 3.27269562 -1.22444240 -As 1.68893030 2.48626124 1.27714016 -S -0.48259640 2.50394435 1.89331873 -S 1.69051354 2.49446095 -0.98102356 -S 2.49762384 0.47090486 1.89401643 -6 -Lattice="3.0027363533 -1.5252100000000001e-05 -0.0001923557 -1.52193e-05 3.0021891954 0.0004045883 -0.0006012641 0.0012607292 9.4069296622" Properties=species:S:1:pos:R:3 material_id=wbm-4-38238 energy=-29.871 dataset=MatBench pbc="T T T" -V 0.00073958 -0.00015341 0.00045177 -V -0.00030543 0.00049172 6.56378315 -V 0.00037769 -0.00030460 2.84274098 -Zn 1.50108862 1.50247747 7.99108735 -Zn 1.50142399 1.50108285 1.41597067 -Cd 1.49925408 1.50281871 4.70360859 +Lattice="0.0 0.0 -5.33309633 -2.36806678 -4.10161178 0.0 -2.77430318 4.33615249 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.62726421 dataset=MPtrj index=94 pbc="T T T" +Ag 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 0.00000000 0.00000000 -3.29262178 -0.00000000 0.00000000 1.64929770 +C 0.00000000 0.00000000 -2.04047455 -0.00000000 0.00000000 -1.64929770 +C -3.13150476 -0.06833759 0.00000000 -6.93820300 -6.77526213 0.00000000 +C -2.01086520 0.30287830 0.00000000 6.93820300 6.77526213 0.00000000 +C -1.26773291 1.59002113 0.00000000 -2.39844792 -9.39629085 -0.00000000 +C -1.50657027 2.74613136 0.00000000 2.39844792 9.39629085 0.00000000 5 -Lattice="3.6435235426 -0.0041706855 1.338646712 1.5235418012 2.9998145044 1.4628223175000001 0.0845467979 0.28548950500000003 5.3793967133" Properties=species:S:1:pos:R:3 material_id=wbm-2-33528 energy=-23.758 dataset=MatBench pbc="T T T" -Yb -0.00693560 0.02691332 -0.00445160 -O 0.83639981 0.95275164 3.35512374 -O 4.42610543 2.25613416 4.82310204 -F 2.02452798 1.47117519 5.72077523 -F 3.22312675 1.85529219 2.46718183 -6 -Lattice="2.7806439445 0.00023041670000000002 7.292320000000001e-05 0.0003142447 4.657369124 -2.6882151762 0.0001404555 0.0003422797 5.3770232248" Properties=species:S:1:pos:R:3 material_id=wbm-4-3744 energy=-45.909 dataset=MatBench pbc="T T T" -Mn 0.00079479 -0.00425842 0.00151428 -B 0.00011271 3.10450717 0.00073983 -B -0.00011247 1.55195585 2.68975017 -Rh 1.39013573 2.33212319 1.34563470 -Rh 1.39049297 2.33071606 -1.34541110 -Rh 1.39045160 0.00072458 2.68549762 -6 -Lattice="4.375608325 0.0001312812 -1.2435642348 -0.6411087259 5.5441093277 -2.2506753759 -0.0437746823 0.0410988677 8.1486957045" Properties=species:S:1:pos:R:3 material_id=wbm-3-59124 energy=-29.008 dataset=MatBench pbc="T T T" -Ba 3.35270112 1.80158696 3.47159746 -Ba 0.33776073 3.79209809 1.18268679 -P 1.72280498 3.70979415 6.03543266 -P 1.97095910 1.85805941 -1.37782976 -S 0.65305847 1.01597609 2.29666461 -S 3.03489035 4.57850376 2.35481649 -6 -Lattice="4.357856918 0.00020620450000000001 0.0005456891000000001 0.0005617775 4.3555147897 2.5099955149 0.0006267304000000001 0.0127136499 4.9971007637" Properties=species:S:1:pos:R:3 material_id=wbm-4-5921 energy=-36.278 dataset=MatBench pbc="T T T" -Ca -0.00000305 0.01712304 0.00580543 -Mn 2.17843755 1.94617371 1.11209342 -Mn 2.17936654 0.19554696 2.34973933 -Mn 2.17986380 2.08236036 3.98467119 -Au 0.00118684 2.97578087 5.03151343 -Au 0.00031073 1.51978127 2.53118826 -12 -Lattice="4.0007015852 0.00030329280000000004 0.0008602826000000001 0.0004118451 5.5068971830999995 -0.0006684876 0.0017407906 -0.0009922369 8.2443866578" Properties=species:S:1:pos:R:3 material_id=wbm-2-40596 energy=-61.68 dataset=MatBench pbc="T T T" -Cd 3.00235782 3.43942122 7.54546528 -Cd 1.00067658 2.06503464 0.69742990 -Cd 3.00161759 0.68865247 4.82009000 -Cd 1.00142221 4.82079074 3.42242711 -Rh 3.00140627 3.41346742 4.80753616 -Rh 1.00089199 2.09471554 3.43687204 -Rh 3.00255569 0.65725587 7.56002546 -Rh 1.00020691 4.84575638 0.68435064 -Rh 3.00184961 3.37583819 2.16401352 -Rh 1.00109419 2.12855504 6.08145027 -Rh 3.00068400 0.62383733 1.96106253 -Rh 1.00236245 4.88392457 6.28674779 -6 -Lattice="6.1428950337 -0.363374458 -1.6311683918000002 -3.7143299346000003 4.9055470401 -1.6260668454 0.1916141653 0.3651523813 6.3575437224" Properties=species:S:1:pos:R:3 material_id=wbm-3-42912 energy=-22.692 dataset=MatBench pbc="T T T" -Sr 3.75453523 1.47001079 -0.85286327 -Sr -1.13528946 3.43700980 3.95463482 -Sr 1.06301383 3.94074137 0.59141254 -Sr 1.55375271 0.96672359 2.51166063 -Mn 2.07248975 3.87064322 -2.77893461 -Mn 0.35966869 0.67209910 -0.48252964 -10 -Lattice="6.7366990286 0.0018054982 3.8442102436 2.2339587532 6.3535933247 3.8425459325 0.0034319477 0.0009397141000000001 7.7544817171" Properties=species:S:1:pos:R:3 material_id=wbm-3-10316 energy=-36.553 dataset=MatBench pbc="T T T" -Rb 2.29158225 1.62792005 3.94162868 -Rb 6.77795446 4.80636970 11.66160588 -Ho 0.05657093 0.03978526 0.08435466 -Ho 4.54389280 3.21758156 7.80514554 -Br 3.42628368 4.83784364 9.71935515 -Br 6.81551624 4.76319082 7.79841037 -Br 5.61428521 1.62501073 9.77902430 -Br 2.27241858 1.67014273 7.83243073 -Br 5.64601323 1.57732570 5.89446771 -Br 3.45040051 4.80065815 5.84927486 -8 -Lattice="3.9233204682 0.0002614171 0.0003586636 5.89792e-05 4.2479098223 -2.4530340434 0.0004491424 0.0005064563000000001 4.9069449982" Properties=species:S:1:pos:R:3 material_id=wbm-1-17171 energy=-57.691 dataset=MatBench pbc="T T T" -Fe 2.94298574 3.53697709 -1.22195526 -Fe 2.94326675 1.42085697 0.00018014 -Fe 2.94224196 3.53838341 1.22316823 -Fe 0.98057825 0.71082208 3.67562048 -Fe 0.98081577 2.82899569 2.45495453 -Fe 0.98160396 0.71073231 1.23172931 -Cu 0.98105606 2.83172198 0.00037233 -Cu 2.94278157 1.41622546 2.45299646 -10 -Lattice="5.6207163848 0.0021346174000000002 0.0018408519 0.0011612365000000001 6.5501632407 -3.7839722855 0.0022661522 -0.0021432106 7.5642338661" Properties=species:S:1:pos:R:3 material_id=wbm-1-23193 energy=-41.178 dataset=MatBench pbc="T T T" -K 1.40817916 4.37640189 -0.00064166 -K 4.22055847 2.18914812 3.78321514 -Ti 0.15652007 0.00190239 -0.00191894 -Ti 2.65327914 0.00257764 -0.00179980 -Br 1.40698503 1.11878444 5.61203146 -Br 1.40404510 1.11761552 1.94981821 -Br 4.21554730 5.46518980 -1.90790228 -Br 1.40791062 4.30275275 3.78921603 -Br 4.21535633 2.16990433 0.00085568 -Br 4.21855206 5.45740876 1.90645633 +Lattice="0.0 -3.90193431 -3.73294233 0.0 -3.90193431 3.73294233 -4.13076557 0.0 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.52638116 dataset=MPtrj index=95 pbc="T T T" +Ca 0.00000000 0.00000000 0.95709065 0.00000000 0.00000000 0.60398687 +Sn -2.06538279 -3.90193431 0.07803671 0.00000000 0.00000000 -1.43218787 +S -2.06538279 -3.90193431 2.99656958 0.00000000 0.00000000 1.25455697 +S -2.06538279 -1.97428035 1.63944869 0.00000000 1.34646673 -0.21317798 +S -2.06538279 -1.92765396 -2.09349364 0.00000000 -1.34646673 -0.21317798 +2 +Lattice="1.232878 -2.135407 0.0 1.232878 2.135407 0.0 0.0 0.0 3.900192" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.74443058 dataset=MPtrj index=96 pbc="T T T" +Fe 1.23287800 0.71180376 0.97504800 0.00006481 -0.00119583 -0.00026759 +Fe 1.23287800 -0.71180376 2.92514400 -0.00006481 0.00119583 0.00026759 +26 +Lattice="5.495857 0.0 0.0 -2.135121 -6.174909 0.0 0.310688 2.959913 -8.499972" Properties=species:S:1:pos:R:3:forces:R:3 energy=-120.33726073 dataset=MPtrj index=97 pbc="T T T" +Na 3.23616421 -1.05039842 -5.11238466 -0.00082105 -0.00389598 -0.00563936 +Na 0.43525979 -2.16459758 -3.38758734 0.00082105 0.00389598 0.00563936 +H 1.33562934 0.69726913 -3.66556193 0.00339291 -0.00606259 -0.00186954 +H 2.33579466 -3.91226513 -4.83441007 -0.00339291 0.00606259 0.00186954 +H 0.53156743 0.27035450 -4.93655424 -0.00025173 -0.01255142 0.01217997 +H 3.13985657 -3.48535050 -3.56341776 0.00025173 0.01255142 -0.01217997 +H 3.26543675 -1.17876583 -2.16609036 -0.01089634 -0.00121481 -0.01664352 +H 0.40598725 -2.03623017 -6.33388164 0.01089634 0.00121481 0.01664352 +H 1.45116275 -1.74832264 -0.55590667 -0.00784341 -0.00308987 0.00405714 +H 2.22026125 -1.46667336 -7.94406533 0.00784341 0.00308987 -0.00405714 +H 2.12789144 -2.99138106 -1.26433684 -0.02458379 0.00519799 -0.01606577 +H 1.54353256 -0.22361494 -7.23563516 0.02458379 -0.00519799 0.01606577 +H -0.57673564 -3.25969027 -6.28598429 0.00237029 0.01854810 -0.00289572 +H 4.24815964 0.04469427 -2.21398771 -0.00237029 -0.01854810 0.00289572 +Cl -1.24186175 -4.61996471 -1.16788765 -0.00520779 -0.00365474 -0.01344932 +Cl 4.91328575 1.40496871 -7.33208435 0.00520779 0.00365474 0.01344932 +O 2.45965271 -3.15635248 -4.19250919 -0.00586125 -0.00488559 0.01316477 +O 1.21177129 -0.05864352 -4.30746281 0.00586125 0.00488559 -0.01316477 +O 1.86874308 -2.03882793 -1.40286088 -0.00885728 -0.01604453 -0.01032169 +O 1.80268092 -1.17616807 -7.09711112 0.00885728 0.01604453 0.01032169 +O 1.01232037 1.47535663 -7.39359864 0.00826196 -0.00019009 0.00004447 +O 2.65910363 -4.69035263 -1.10637336 -0.00826196 0.00019009 -0.00004447 +O 4.46887835 0.92062271 -5.89267359 0.01316470 -0.00160407 0.00339659 +O -0.79745435 -4.13561871 -2.60729841 -0.01316470 0.00160407 -0.00339659 +O -0.33502115 -2.43034348 -5.80423138 -0.00063593 0.01173922 -0.00638978 +O 4.00644515 -0.78465252 -2.69574062 0.00063593 -0.01173922 0.00638978 +48 +Lattice="0.0 5.70743068 -0.0 0.0 -0.0 9.07850974 15.07204668 0.0 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-373.51137248 dataset=MPtrj index=98 pbc="T T T" +Ta 9.92438914 1.42685767 9.03450166 0.43643895 0.00000000 -0.23218066 +Ta 2.38836580 1.42685767 4.58326295 0.43643895 -0.00000000 0.23218066 +Ta 5.14765754 4.28057301 0.04400808 -0.43643895 -0.00000000 0.23218066 +Ta 12.68368088 4.28057301 4.49524679 -0.43643895 0.00000000 -0.23218066 +Tl 9.21835042 1.42685767 4.01979743 -0.26019095 0.00000000 -0.03317698 +Tl 1.68232708 1.42685767 0.51945744 -0.26019095 -0.00000000 0.03317698 +Tl 5.85369626 4.28057301 5.05871231 0.26019095 -0.00000000 0.03317698 +Tl 13.38971960 4.28057301 8.55905230 0.26019095 0.00000000 -0.03317698 +V 12.67301394 1.42685767 2.20945171 -0.96783298 -0.00000000 0.37380544 +V 5.13699060 1.42685767 2.32980316 -0.96783298 0.00000000 -0.37380544 +V 2.39903274 4.28057301 6.86905803 0.96783298 0.00000000 -0.37380544 +V 9.93505608 4.28057301 6.74870658 0.96783298 -0.00000000 0.37380544 +V 6.59565438 1.42685767 7.42178739 -0.18951166 0.00000000 -0.54827988 +V 14.13167772 1.42685767 6.19597722 -0.18951166 -0.00000000 0.54827988 +V 8.47639230 4.28057301 1.65672235 0.18951166 -0.00000000 0.54827988 +V 0.94036896 4.28057301 2.88253252 0.18951166 0.00000000 -0.54827988 +O 12.27268199 5.68749765 3.16595705 -0.24674014 0.30166807 -0.33370988 +O 4.73665865 2.87364837 1.37329782 -0.24674014 -0.30166807 0.33370988 +O 2.79936469 2.83378231 5.91255269 0.24674014 0.30166807 0.33370988 +O 10.33538803 0.01993303 7.70521192 0.24674014 -0.30166807 -0.33370988 +O 2.79936469 0.01993303 5.91255269 0.24674014 -0.30166807 0.33370988 +O 10.33538803 2.83378231 7.70521192 0.24674014 0.30166807 -0.33370988 +O 12.27268199 2.87364837 3.16595705 -0.24674014 -0.30166807 -0.33370988 +O 4.73665865 5.68749765 1.37329782 -0.24674014 0.30166807 0.33370988 +O 5.64744058 -0.02767653 7.83789543 0.19382011 0.32699344 -0.47533317 +O 13.18346392 2.88139187 5.77986918 0.19382011 -0.32699344 0.47533317 +O 9.42460610 2.82603881 1.24061431 -0.19382011 0.32699344 0.47533317 +O 1.88858276 0.02767653 3.29864056 -0.19382011 -0.32699344 -0.47533317 +O 9.42460610 0.02767653 1.24061431 -0.19382011 -0.32699344 0.47533317 +O 1.88858276 2.82603881 3.29864056 -0.19382011 0.32699344 -0.47533317 +O 5.64744058 2.88139187 7.83789543 0.19382011 -0.32699344 -0.47533317 +O 13.18346392 -0.02767653 5.77986918 0.19382011 0.32699344 0.47533317 +O 11.77506239 1.42685767 0.65292896 0.14850391 -0.00000000 0.16033229 +O 4.23903905 1.42685767 3.88632591 0.14850391 0.00000000 -0.16033229 +O 3.29698429 4.28057301 8.42558078 -0.14850391 0.00000000 -0.16033229 +O 10.83300763 4.28057301 5.19218383 -0.14850391 -0.00000000 0.16033229 +O 8.07610813 1.42685767 8.33549863 -0.35467641 0.00000000 -0.05035791 +O 0.54008479 1.42685767 5.28226598 -0.35467641 -0.00000000 0.05035791 +O 6.99593855 4.28057301 0.74301111 0.35467641 -0.00000000 0.05035791 +O 14.53196189 4.28057301 3.79624376 0.35467641 0.00000000 -0.05035791 +O 14.26955123 1.42685767 1.92898904 0.96590605 0.00000000 -0.28902665 +O 6.73352789 1.42685767 2.61026583 0.96590605 -0.00000000 0.28902665 +O 0.80249545 4.28057301 7.14952070 -0.96590605 -0.00000000 0.28902665 +O 8.33851879 4.28057301 6.46824391 -0.96590605 0.00000000 -0.28902665 +O 6.90132408 1.42685767 5.77336161 -0.05121185 -0.00000000 0.47316395 +O 14.43734742 1.42685767 7.84440300 -0.05121185 0.00000000 -0.47316395 +O 8.17072260 4.28057301 3.30514813 0.05121185 0.00000000 -0.47316395 +O 0.63469926 4.28057301 1.23410674 0.05121185 -0.00000000 0.47316395 +32 +Lattice="6.061034 0.0 0.0 -1.533939 -6.335604 0.0 -2.110683 0.171974 -7.734477" Properties=species:S:1:pos:R:3:forces:R:3 energy=-206.11695374 dataset=MPtrj index=99 pbc="T T T" +Li 1.71746370 -0.64771805 -6.76462773 -0.00297491 -0.00387170 0.02993038 +Li 2.01977056 -3.90586162 -2.89074531 -0.06208248 -0.00392654 -0.06445564 +Li 3.38498442 -2.29302844 -4.87382654 -0.09255496 -0.02887024 -0.05778242 +Li 3.65480716 -5.45007692 -0.94542380 0.00418043 0.05809677 0.02474809 +Li -0.96857242 -3.87060156 -2.86065046 0.09255496 0.02887024 0.05778242 +Li -1.23839516 -0.71355308 -6.78905320 -0.00418043 -0.05809677 -0.02474809 +Li 0.69894830 -5.51591195 -0.96984927 0.00297491 0.00387170 -0.02993038 +Li 0.39664144 -2.25776838 -4.84373169 0.06208248 0.00392654 0.06445564 +Li 2.26354750 -3.16780200 0.00000000 -0.00000000 -0.00000000 0.00000000 +Mn 3.64021588 -1.54897293 -1.88858912 0.12631793 0.06410846 -0.03563719 +Mn -0.76696950 -3.16780200 0.00000000 -0.00000000 0.00000000 0.00000000 +Mn 1.75542876 -4.61086734 -5.85134842 -0.02078678 -0.08133023 0.04019374 +Mn -1.05534150 0.08598700 -3.86723850 -0.00000000 -0.00000000 0.00000000 +Mn -1.22380388 -4.61465707 -5.84588788 -0.12631793 -0.06410846 0.03563719 +Mn 0.66098324 -1.55276266 -1.88312858 0.02078678 0.08133023 -0.04019374 +Mn 1.97517550 0.08598700 -3.86723850 -0.00000000 0.00000000 0.00000000 +O 2.24259239 -1.19351028 -0.62389385 0.01722370 0.01627521 0.06726927 +O 0.48699620 -4.33265358 -4.37869626 -0.02692007 0.01193109 0.00838817 +O 1.86299286 -2.73925239 -6.32071515 -0.03171887 0.02798149 -0.02837721 +O 2.17193341 -5.96360456 -2.43274825 0.03989522 0.05077976 0.06924330 +O 3.45498549 -4.36877112 -4.42721463 -0.03455202 0.01538417 -0.04659473 +O 5.38057386 -1.29223735 -0.47347374 0.07884278 0.00020558 0.04184068 +O -0.87575381 -5.99714477 -2.45385564 0.03914464 0.01814735 0.02799073 +O -1.42620305 -2.76658187 -6.40915116 -0.03082285 -0.00364660 -0.02066780 +O 3.29216581 -0.16648523 -5.28062136 -0.03914464 -0.01814735 -0.02799073 +O 3.84261505 -3.39704813 -1.32532584 0.03082285 0.00364660 0.02066780 +O -1.03857349 -1.79485888 -3.30726237 0.03455202 -0.01538417 0.04659473 +O -2.96416186 -4.87139265 -7.26100326 -0.07884278 -0.00020558 -0.04184068 +O 0.55341914 -3.42437761 -1.41376185 0.03171887 -0.02798149 0.02837721 +O 0.24447859 -0.20002544 -5.30172875 -0.03989522 -0.05077976 -0.06924330 +O 0.17381961 -4.97011972 -7.11058315 -0.01722370 -0.01627521 -0.06726927 +O 1.92941580 -1.83097642 -3.35578074 0.02692007 -0.01193109 -0.00838817 +16 +Lattice="6.23017505 0.0094443 0.0 -3.10690853 5.38132287 0.0 0.0 0.0 9.80460765" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.26773853 dataset=MPtrj index=100 pbc="T T T" +Mg 0.00654200 1.79754773 6.12787978 0.06508062 0.03757431 0.00000000 +Mg -1.54717488 4.48805758 6.12787978 0.02390905 0.01380389 0.00000000 +Mg 3.13764337 1.78495388 1.22557596 0.07986403 0.03772807 0.00000000 +Mg 3.11425214 1.79900731 6.12787978 -0.05450370 0.00703508 0.00000000 +Mg 1.56118608 4.51545771 1.22557596 0.07260548 0.05030024 0.00000000 +Mg 1.56166110 4.48817360 6.12787978 -0.02115929 -0.05071912 0.00000000 +Mg 1.51695577 0.86731637 3.52385756 0.04288154 -0.10747708 -0.23493373 +Mg 1.51695577 0.86731637 8.73190200 0.04288154 -0.10747708 0.23493373 +Mg -0.04386137 3.57073068 3.52385756 -0.07163712 0.09087504 -0.23493373 +Mg -0.04386137 3.57073068 8.73190200 -0.07163712 0.09087504 0.23493373 +Mg 4.72147508 0.93217390 3.63318404 -0.02718872 -0.01569741 0.02058152 +Mg 4.72147508 0.93217390 8.62257553 -0.02718872 -0.01569741 -0.02058152 +Mg 3.17187222 3.62505898 3.58653881 0.04992459 0.02882397 -0.20261623 +Mg 3.17187222 3.62505898 8.66922075 0.04992459 0.02882397 0.20261623 +Mo -0.01427745 1.78552761 1.22557596 -0.09739491 -0.05623097 0.00000000 +C -1.56658339 4.47685203 1.22557596 -0.05636186 -0.03254053 0.00000000 +34 +Lattice="6.42492357 0.0 -2.00021746 -0.62425258 6.65129947 -2.00516953 0.00257149 -0.00147157 11.32715742" Properties=species:S:1:pos:R:3:forces:R:3 energy=-235.06714867 dataset=MPtrj index=101 pbc="T T T" +O 2.53887790 0.94815778 8.94576526 -0.10893966 0.16463853 0.27542243 +O 3.12772203 2.37602039 -0.48169863 -0.24602590 -0.16463853 -0.16491399 +O 3.26436458 5.70167012 -1.62399483 0.10893966 -0.16463853 -0.27542243 +O 2.67552045 4.27380751 7.80346906 0.24602590 0.16463853 0.16491399 +O 4.90414679 5.84071701 4.55104197 0.34746210 -0.10096663 -0.32808148 +O 0.52040475 4.13476063 1.78886670 0.47228863 0.10096663 0.07287538 +O 0.89909569 0.80911089 2.77072846 -0.34746210 0.10096663 0.32808148 +O 5.28283773 2.51506727 5.53290373 -0.47228863 -0.10096663 -0.07287538 +O 0.97354739 2.60202085 9.62829744 0.23745512 -0.19690713 0.14089988 +O 1.45158429 0.72215731 -0.15509174 0.11551455 0.19690713 -0.25078696 +O 2.46719292 5.33067506 0.90293869 -0.08038417 -0.20540686 0.22157386 +O 0.58486256 4.64480258 6.17557925 -0.19195063 0.20540686 -0.13679015 +O 3.33604956 1.31915284 6.41883174 0.08038417 0.20540686 -0.22157386 +O 5.21837992 2.00502532 1.14619118 0.19195063 -0.20540686 0.13679015 +O 3.75774086 1.37674134 4.01972724 0.02187339 0.07724600 0.05117044 +O 0.50242750 1.94743682 4.88219191 -0.01103773 -0.07724600 -0.05454381 +O 2.04550162 5.27308656 3.30204319 -0.02187339 -0.07724600 -0.05117044 +O 5.30081498 4.70239108 2.43957852 0.01103773 0.07724600 0.05454381 +O 3.00344019 3.35864422 5.25230743 0.19898375 -0.22240737 -0.01917215 +O 4.98244690 6.61683342 0.29020217 0.17470301 0.22240737 -0.09716460 +O 2.79980229 3.29118368 2.06946300 -0.19898375 0.22240737 0.01917215 +O 0.82079558 0.03299448 7.03156826 -0.17470301 -0.22240737 0.09716460 +O 4.35165819 5.92767059 7.47686217 -0.11551455 -0.19690713 0.25078696 +O 4.82969509 4.04780705 -2.30652701 -0.23745512 0.19690713 -0.14089988 +S 1.98546976 1.66282487 -1.16799783 -0.07278600 0.00000000 0.02265985 +S 3.81520123 4.98847460 -2.83738916 0.07278600 0.00000000 -0.02265985 +S -0.51811888 5.46854169 5.52965988 0.12800692 0.05733509 0.19212975 +S 1.92576664 4.50693595 2.06079770 -0.00367204 -0.05733509 -0.23083789 +S -0.10356221 1.18128621 3.79232801 -0.12800692 -0.05733509 -0.19212975 +S 3.87747584 2.14289195 5.26097273 0.00367204 0.05733509 0.23083789 +Nd 4.61698192 4.18636778 0.16785193 -0.15041635 0.03359127 -0.04248155 +Nd 2.77200780 5.78910986 5.56048471 -0.09972182 -0.03359127 0.12035497 +Nd 1.18626056 2.46346012 7.15391850 0.15041635 -0.03359127 0.04248155 +Nd 3.03123468 0.86071804 1.76128572 0.09972182 0.03359127 -0.12035497 +100 +Lattice="5.49231362 0.0057102 -0.00540665 0.00554132 5.55925673 -0.00650347 -0.03109917 -0.04296694 38.70833183" Properties=species:S:1:pos:R:3:forces:R:3 energy=-810.66305544 dataset=MPtrj index=102 pbc="T T T" +Ca 0.05302847 5.33323260 5.74049156 0.14661193 0.00127117 0.05232358 +Ca 0.02279269 5.30055393 36.74200354 0.10838692 -0.00437981 0.16938683 +Ca 2.69370976 2.55349344 5.74404559 -0.12176282 -0.00289817 0.04354805 +Ca 2.66273813 2.51425617 36.74138083 -0.15360047 -0.03147417 0.15352050 +Ca 2.80016806 3.00346759 1.88582499 0.12931174 0.01358777 0.08794676 +Ca 2.78261983 2.99539201 9.56935938 0.16971115 0.01519278 0.02645794 +Ca 2.77939372 3.00312951 25.11292499 0.29871547 -0.04952014 -0.07010693 +Ca 2.78616019 3.01264606 17.36345730 0.29701686 -0.05135689 -0.08972405 +Ca 2.78389751 2.99074200 32.90737905 0.26682400 -0.03904375 -0.05916912 +Ca 5.43809142 0.22352110 1.88997886 -0.13709708 0.00932068 0.09215752 +Ca 5.45333922 0.21234187 9.56931576 -0.13738361 0.00110658 0.01088558 +Ca 5.43148806 0.18559190 25.12804937 -0.25857588 -0.01734478 -0.05320196 +Ca 5.43740840 0.19419691 17.37838655 -0.24944474 -0.01467495 -0.06972724 +Ca 5.40261221 0.18383494 32.92247853 -0.24694262 0.00792935 -0.04902508 +La 0.04310046 5.38025687 13.62900947 -0.06048305 -0.03839951 -0.37098736 +La 0.02742496 5.37502025 21.38799773 -0.12017609 -0.02610872 -0.27639892 +La 0.02019930 5.36819992 29.14517031 -0.11337181 -0.02534203 -0.25995843 +La 2.68375612 2.58220946 13.62707171 0.05952012 0.03368757 -0.39183892 +La 2.67081116 2.56567898 21.38438436 0.06713543 0.01325799 -0.29569812 +La 2.66231839 2.55772956 29.14143371 0.06017442 0.01683878 -0.27985435 +Mg 2.73601275 5.53282771 23.27738256 0.00114883 -0.00253338 -0.09357929 +Mg 2.74172773 5.54375829 15.53732074 -0.00306671 -0.00677960 -0.10332899 +Mg 2.72946529 5.52118982 31.02945487 0.00669292 -0.01162184 -0.08707879 +Ti 5.42665878 2.73696441 38.67130461 -0.09826809 -0.01927493 0.17942926 +Ti 0.01575141 2.77794910 3.81240215 0.06902422 0.01606011 0.14457045 +Ti 0.02065319 2.78058524 7.65464415 -0.00717993 0.00887069 0.05799420 +Ti 5.48416891 2.74922004 11.50620470 -0.00467794 -0.00134634 -0.22498080 +Ti 5.46574160 2.76852640 15.58070894 0.16480851 -0.02541734 -0.16324141 +Ti 5.46040591 2.75984875 23.34329441 0.14368231 -0.02764055 -0.07463003 +Ti 5.45892074 2.75167332 27.05280499 -0.10534573 0.02560385 0.04343258 +Ti 5.45218573 2.75054678 31.10508490 0.18205872 -0.03444040 -0.00646887 +Ti 2.73379906 0.00250157 3.80525124 -0.05414116 0.01945150 0.12908806 +Ti 2.76778896 5.52443084 11.53548724 -0.04065843 0.00186937 -0.38017248 +Ti 2.73413066 5.53624999 19.24801483 0.13158940 0.07691095 0.27159556 +Ti 2.71178205 5.50399371 38.62487492 0.02643786 -0.02999223 0.06934724 +Ti 2.71962112 5.52627996 26.99681017 0.12648645 0.07576948 0.28836119 +Ti 2.67282261 -0.00776728 34.75541263 0.10875464 0.11894471 0.62204443 +Ti 2.78245985 0.01621435 7.68724096 0.10173857 0.02511263 0.12237389 +Ti 5.47328490 2.75933231 19.30086474 -0.10301552 0.02260652 0.02445964 +Ti -0.01639394 2.76824895 34.84100544 -0.02834610 0.05489881 0.24566050 +O 0.49554703 2.64905982 1.96574627 -0.24981437 0.09156309 -0.10982990 +O 0.49077130 2.64012662 9.66774805 -0.30477713 0.09939371 0.00912299 +O 0.52806644 2.60598089 17.43662849 -0.27874662 0.08181060 0.12498110 +O 0.52449453 2.59705985 25.19059064 -0.28334068 0.08306344 0.12864240 +O 0.50413339 2.58581307 32.96824675 -0.24389820 0.07561055 0.13165444 +O 1.20291654 1.21506497 4.24079760 -0.03676885 0.01196893 -0.12337937 +O 1.22243541 1.24418348 11.92788484 -0.03810066 -0.02842132 0.05104701 +O 1.20127679 1.21918944 27.44743020 -0.04015576 -0.03343535 0.04535214 +O 1.20622559 1.22957664 19.69724910 -0.04103740 -0.04364396 0.02191690 +O 1.18254931 1.20333808 7.38951530 -0.09456404 -0.03315160 -0.00771544 +O 1.17442033 1.16998933 35.24049959 -0.03793065 -0.03165044 -0.06538785 +O 1.17125223 1.25902102 15.10020492 0.11610090 -0.13975170 0.13722410 +O 1.16032215 1.25008271 22.85532202 0.11106758 -0.12706048 0.15827989 +O 1.15500097 1.24309291 30.61540573 0.10809017 -0.12178289 0.15959745 +O 1.17614715 1.17009735 38.37803027 -0.02678152 0.02162388 0.02205605 +O 1.53490283 3.99139472 4.23594789 0.02128000 0.00359518 -0.12157802 +O 1.53032604 3.96816409 7.38782482 0.01173698 -0.03015708 -0.00444188 +O 1.50852819 4.01697051 11.92730166 0.03873702 0.00127219 0.04168668 +O 1.48036553 3.94590175 15.10551466 0.20382716 0.16060668 0.14138117 +O 1.46932584 3.93400083 22.85981356 0.18738697 0.15301233 0.15431450 +O 1.48798994 3.98770170 19.70762898 0.04466578 0.00354423 0.03251795 +O 1.49808060 3.93783751 35.23977957 0.02450379 -0.02765175 -0.05752985 +O 1.52968863 3.95628349 38.37365454 0.04962013 -0.02627069 0.01044282 +O 1.48426373 3.98142223 27.45674540 0.04155067 -0.00760333 0.06092222 +O 1.46149385 3.92623197 30.62084319 0.18286445 0.14999024 0.15796151 +O 2.26535741 5.43306801 1.96251215 0.22119764 0.08524791 -0.02073773 +O 2.24362205 5.41879377 9.66075698 0.30381625 0.09365365 -0.02417685 +O 2.19213913 5.36522870 25.24215436 0.27022228 0.07067190 -0.09999565 +O 2.19426396 5.37050997 17.49582304 0.27782367 0.07640199 -0.12201545 +O 2.19334285 5.36072383 33.01464597 0.18842765 0.04776600 -0.20459216 +O 3.16951264 0.07874001 13.45425829 -0.13703138 -0.10789261 -0.03295176 +O 3.22485788 0.12147978 5.82850227 -0.23598057 -0.09707803 -0.08621458 +O 3.17083740 0.07936635 21.20889695 -0.13558918 -0.13669785 0.01839527 +O 3.16562195 0.07133319 28.96076091 -0.12671743 -0.13363360 0.04742168 +O 3.21275527 0.09145501 36.82045174 -0.22679801 -0.11172774 0.09387790 +O 3.96889982 1.57709875 0.37364714 0.00653757 0.00565141 -0.09225751 +O 3.94383627 1.56690028 3.53154037 -0.05009855 0.01149734 -0.01287966 +O 3.96390838 1.55444260 11.23122527 -0.09232746 0.03420578 0.01058152 +O 3.93566672 1.54512659 8.09667556 -0.06688410 -0.00965340 -0.10906952 +O 3.98941393 1.59381110 23.54963508 -0.29069132 -0.17903094 0.04133898 +O 3.95549836 1.54641684 18.96089086 -0.09087748 -0.00829343 0.02093900 +O 3.99497823 1.60361575 15.79170584 -0.30324207 -0.18957763 0.02956037 +O 3.95172107 1.53961596 26.71107125 -0.08815168 -0.01193053 0.03945348 +O 3.98126719 1.58440095 31.30833825 -0.29057152 -0.18409867 0.06978130 +O 3.91284853 1.52668127 34.49852253 -0.06292464 -0.05321871 0.03645121 +O 4.29922713 4.34224576 0.37179499 0.07264922 -0.01399668 -0.08880638 +O 4.27369998 4.33723037 8.09421610 0.01669922 -0.05339794 -0.12298866 +O 4.29583719 4.34789118 3.52663767 0.03491688 -0.00231718 -0.00821118 +O 4.35258119 4.28955543 15.79649173 -0.10105115 0.33066272 0.05333280 +O 4.34397575 4.27856825 23.54903871 -0.09013422 0.30945913 0.06349302 +O 4.26705298 4.29642931 26.71945057 0.08802091 0.01399895 0.03948557 +O 4.27111285 4.33124122 11.22927579 0.07871770 0.04208023 0.00882781 +O 4.27172811 4.30654300 18.97076266 0.08507258 0.01199940 0.02271047 +O 4.33773391 4.26937941 31.30958845 -0.10012980 0.31870441 0.09366610 +O 4.27802511 4.29210567 34.50049423 0.05220908 -0.03924397 0.04154919 +O 4.99168454 2.90813128 5.82051423 0.24901467 -0.09866305 -0.10389361 +O 5.05645073 2.85548476 13.47679551 0.05137860 -0.07685591 0.06253645 +O 5.04048570 2.83871055 21.23190272 0.07959581 -0.11165368 -0.04077777 +O 5.03629821 2.82972931 28.98762947 0.07010499 -0.10863635 -0.02848992 +O 4.96958694 2.86925780 36.80692304 0.25498738 -0.10957916 -0.12999533 +19 +Lattice="8.61810369 -0.38099156 0.50559179 1.07488812 3.80431258 1e-08 2.24164836 -0.63336568 6.16554309" Properties=species:S:1:pos:R:3:forces:R:3 energy=-168.19892649 dataset=MPtrj index=103 pbc="T T T" +Mn 5.81491823 2.46504225 5.14986293 0.18450225 -0.05213013 0.23875190 +Mn 6.11972194 0.32491309 1.52127196 -0.18450225 0.05213013 -0.23875190 +Mn 1.72761942 -0.48812752 4.77828338 -0.83679967 0.23643336 0.22001150 +Mn 0.51402894 -0.14523816 1.38725971 0.83679967 -0.23643336 -0.22001150 +Mn 7.99220304 1.84986176 2.72206032 -0.16207871 0.04579448 -0.20972843 +Mn 3.94243713 0.94009358 3.94907457 0.16207871 -0.04579448 0.20972843 +Mn 9.02812877 1.55716860 5.78219062 0.09402524 -0.02656633 0.23544214 +Mn 2.90651140 1.23278674 0.88894427 -0.09402524 0.02656633 -0.23544214 +Mn 5.01624211 2.69070589 2.12054366 -0.22298976 0.06300457 -0.40364529 +Mn 6.91839806 0.09924945 4.55059123 0.22298976 -0.06300457 0.40364529 +Co 1.65826824 1.58547345 3.08277155 0.00000000 -0.00000000 0.00000000 +N 3.45594418 3.13155572 0.76313774 -0.02237101 0.00632083 0.42441175 +N 8.47869599 -0.34160038 5.90799715 0.02237101 -0.00632083 -0.42441175 +N 4.47155041 2.84460371 4.01816848 0.43526490 -0.12298183 -0.41018254 +N 7.46308976 -0.05464837 2.65296641 -0.43526490 0.12298183 0.41018254 +N 7.49808946 1.98947101 4.64478179 0.07748400 -0.02189271 -0.29948510 +N 4.43655071 0.80048433 2.02635310 -0.07748400 0.02189271 0.29948510 +N 1.09322608 1.74512306 1.37161162 -0.17469170 0.04935821 -0.19203386 +N 2.22331040 1.42582384 4.79393148 0.17469170 -0.04935821 0.19203386 +56 +Lattice="8.44108874 -0.01901568 -0.00425609 -0.02662217 11.67592509 0.00346659 -0.00297466 0.00176277 5.80601702" Properties=species:S:1:pos:R:3:forces:R:3 energy=-367.76582713 dataset=MPtrj index=104 pbc="T T T" +Mg 6.57976979 11.62926995 1.45207757 -0.04096496 -0.00437994 0.00454336 +Mg 1.81507498 11.65410266 4.35654405 0.05088250 -0.02782928 -0.00461349 +Mg 2.05029800 8.76767323 4.36327670 -0.11192921 0.04933844 -0.04651239 +Mg 2.10241411 2.91504699 4.35687012 0.02980927 -0.04686858 0.01067447 +Mg -0.00060024 4.42398550 0.01952978 0.02077875 -0.07684748 0.02837612 +Mg 8.35746635 7.29778056 2.90155411 -0.15022465 0.01878231 -0.01904048 +Mg 8.37714139 7.29254482 0.00019602 -0.19052880 0.02168068 0.01046816 +Mg -0.00544591 4.42816858 2.88553806 0.04130864 -0.08002705 -0.01589491 +Mg 2.49589815 5.78683713 4.37395276 0.13470922 -0.13436371 0.00597669 +Mg 6.00980471 5.84447310 1.43911106 -0.03181746 0.09155846 0.03347843 +Mg 6.41661622 2.88421848 1.44606321 0.07369076 -0.02630826 0.01295550 +Mg 6.34092524 8.76731749 1.44346905 -0.02290280 0.13795253 -0.00276411 +Mg 4.19813525 10.21048181 2.93869647 0.03817771 0.12235624 -0.10912637 +Mg 4.32850550 1.34337861 5.71881636 0.08764148 -0.02132148 -0.00261179 +Mg 4.29888484 1.35792451 2.96193372 0.00617214 0.00700514 -0.06710903 +Mg 4.19866847 10.21339736 5.75754016 0.04145750 0.10552208 0.11163459 +Si 1.10202641 1.48077768 1.46428698 -0.02048833 -0.03391877 0.01003882 +Si 1.13638328 10.11921058 1.45388495 -0.02616702 -0.03385208 -0.00753972 +Si 7.28131744 10.18341728 4.35205704 0.26996488 -0.10316017 -0.00995918 +Si 7.33324295 1.51878440 4.34826884 0.15042842 0.01143684 0.00037144 +Si 5.32861562 7.34601208 4.34741977 -0.13166911 0.05212220 0.00364948 +Si 5.36935875 4.28555113 4.35001889 -0.07863441 0.04073122 0.01128742 +Si 3.01460007 4.52417207 1.46373851 -0.21532929 -0.33723143 -0.01195329 +H 3.17653740 2.36274420 1.35583903 -0.04914802 -0.03052777 -0.11028704 +O 0.27808500 11.65174518 1.45439799 0.01597337 0.01903452 0.00089569 +O 8.16933164 0.02440866 4.34884436 0.01260076 0.05649556 0.00437629 +O 4.53280103 0.03284591 1.44336094 0.02110442 0.15626144 -0.00011985 +O 3.89482800 11.64801736 4.34868751 0.02918541 0.02693385 -0.00094241 +O 0.04914703 2.76244888 1.45477436 0.00488834 -0.02224960 0.00614621 +O 0.03036818 8.88660145 1.45286242 -0.01390205 -0.01053279 0.00188732 +O 8.32643964 8.91845252 4.35367554 -0.09450275 0.10133588 -0.00069263 +O 8.40794306 2.78306782 4.35313338 -0.02178297 -0.02339909 0.00351743 +O 2.11871068 4.34132480 0.07481811 0.00222977 0.04335612 -0.00924597 +O 1.89073136 7.20697052 3.14130602 -0.05623446 -0.06281655 0.01135451 +O 6.25285406 7.32925863 2.97207392 0.01718611 0.00812684 -0.06827044 +O 6.28275668 4.26965822 5.73061438 0.01049026 -0.00381166 0.04608759 +O 6.25797277 7.33215740 5.71977060 -0.00094993 0.00539905 0.08092502 +O 6.27919183 4.26700333 2.96774012 0.01515554 -0.00385880 -0.03902074 +O 2.11341086 4.34312678 2.84621081 0.01245326 0.04557239 0.02304378 +O 1.90977977 7.22703829 5.59548951 -0.05009918 -0.08799176 -0.00447766 +O 4.56111336 5.79372612 4.35456205 0.05289346 -0.04617412 0.00397654 +O 4.07726608 5.66878970 1.46247241 0.18287051 0.09217998 -0.01570619 +O 0.16071972 5.84324197 4.35315485 -0.04305982 0.01529323 0.01398043 +O 8.09752854 5.81368064 1.44628356 -0.05101502 -0.01751383 0.00986754 +O 4.23652570 8.60317020 4.34674112 -0.01937859 -0.06557598 0.00583099 +O 4.27307157 3.01042962 4.35587133 0.00931486 -0.03396303 -0.00304298 +O 3.97603092 2.94771336 1.45589327 0.02271930 0.02070357 0.01127719 +O 4.39222332 9.01793826 1.44305829 0.07820883 -0.00676398 0.01971841 +O 6.38265807 10.23517313 2.97911869 -0.01621064 0.07283422 -0.08286380 +O 6.40529048 1.47317381 5.72610219 -0.00405778 0.02020599 0.04562320 +O 2.08340349 1.49473143 0.11504224 0.00500388 -0.00443324 -0.02396225 +O 2.02439133 10.18420048 2.84424651 0.02640476 -0.02704223 0.01649689 +O 2.05971462 1.48076071 2.82471242 -0.00935265 -0.01709270 0.06573191 +O 2.02518587 10.19506636 0.06367001 0.01942200 -0.04316404 -0.02306844 +O 6.37919499 10.24004391 5.72221970 -0.01567059 0.07030243 0.09614318 +O 6.40162922 1.47308217 2.97311534 -0.01710561 0.02049816 -0.03150946 6 -Lattice="4.6786467809 0.00089746 2.0150478322 1.3259071761 4.4870522885 2.0161779839 0.0012376188 0.0022096927 5.0944460022" Properties=species:S:1:pos:R:3 material_id=wbm-2-47969 energy=-42.643 dataset=MatBench pbc="T T T" -La 3.76368476 2.81549221 5.72186410 -La 2.24348458 1.67816573 3.40700893 -Si 0.00226122 -0.00193488 0.00055630 -Rh -0.00103799 0.00124370 2.54614481 -Rh 0.66256871 2.24285427 1.00621825 -Rh 2.33772609 -0.00058186 1.00671533 -10 -Lattice="5.5273960052 -0.0002785695 -0.0004668955 -0.0001085307 6.8133529789 -3.9330349818 6.714770000000001e-05 -0.0011897845 7.8640108747" Properties=species:S:1:pos:R:3 material_id=wbm-1-59196 energy=-42.373 dataset=MatBench pbc="T T T" -Cs 4.07855629 2.27152932 3.93350323 -Cs 1.31600200 4.54417717 0.00128221 -V 2.30815608 0.00061329 -0.00142566 -V 5.84362595 0.00108733 -0.00054104 -Br 4.08398359 2.05344765 0.00202157 -Br 1.31631654 1.18374088 2.06080319 -Br 4.08071439 5.78735756 2.15273036 -Br 1.31398347 4.43303212 3.92419221 -Br 1.31653219 1.18942953 5.80736920 -Br 4.08044885 5.78273914 -2.15854361 -8 -Lattice="3.7001458346 0.0023937244 0.0002056322 -1.846704225 5.7875070831 -0.00359486 0.00020837940000000002 -0.0046295531 9.2412460422" Properties=species:S:1:pos:R:3 material_id=wbm-4-24385 energy=-28.754 dataset=MatBench pbc="T T T" -Ni 1.85126540 5.14300604 2.30545185 -Ni -0.00091855 0.64056266 6.93102003 -Te 1.84866692 1.24328278 8.53236048 -Te 0.00090951 4.55161145 0.70293108 -Te 0.00156563 4.54169317 3.90632809 -Te 1.84731960 1.23545616 5.32843996 -Br 0.00298940 1.71517940 2.31436483 -Br 1.86280206 4.07029334 6.93053094 +Lattice="-1.71777889 -2.97502671 0.0 -1.71777889 2.97502671 0.0 0.0 0.0 -13.54240217" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.06139852 dataset=MPtrj index=105 pbc="T T T" +Nb -1.71777889 -0.99159503 -10.15680163 -0.00000000 -0.00067051 0.00000000 +W -1.71777889 0.99152452 -3.38560054 -0.00000000 0.00271301 0.00000000 +Se -1.71777889 0.99171117 -8.41638356 0.00000000 0.00031376 -0.56168861 +Se -1.71777889 -0.99167589 -5.08109738 -0.00000000 -0.00133501 0.85292207 +Se -1.71777889 -0.99167589 -1.69010371 0.00000000 -0.00133501 -0.85292207 +Se -1.71777889 0.99171117 -11.89721969 0.00000000 0.00031376 0.56168861 12 -Lattice="4.7931276245 0.0052475286 2.0664054491 -0.8803773492 4.7107365023 2.0625114226 0.0568827613 0.0631237997 6.4750803212" Properties=species:S:1:pos:R:3 material_id=wbm-1-15256 energy=-73.543 dataset=MatBench pbc="T T T" -Ca 1.32647374 3.04212966 3.53068828 -Ca 2.77211345 1.89540519 6.77163779 -Mn 3.93036249 0.40660443 4.07079818 -Mn -0.29732262 3.96716745 7.31102682 -F 0.26586757 2.09045216 1.65594528 -F -0.15248328 0.67468579 3.95129686 -F 1.45424568 3.77391586 6.24944595 -F 3.81778182 -0.05945678 2.07129344 -F 0.84545560 4.76901712 8.62490682 -F 2.59036950 1.68297945 4.56099887 -F 4.14913027 3.55339108 6.20391595 -F 3.11580410 2.87835563 8.62202878 -8 -Lattice="4.4296752836 -0.0015667613 0.0015734061 -0.0028640883 4.7456042091 -2.742617369 0.0021164853 -0.0009380157000000001 5.4836090092" Properties=species:S:1:pos:R:3 material_id=wbm-1-60515 energy=-30.84 dataset=MatBench pbc="T T T" -Ta 1.10548772 3.16231344 0.00011960 -Ta 3.32143140 1.57843122 2.74304000 -Zn 3.32256947 3.97802826 -1.41373706 -Zn 3.32081364 1.53072054 0.00048433 -Zn 3.32100693 3.97665469 1.41377495 -Zn 1.10762497 0.76602316 4.15635507 -Zn 1.10877098 3.21298409 2.74083277 -Zn 1.10800561 0.76722337 1.32938506 -3 -Lattice="4.0541750413 -0.0001097292 2.3406991952 1.3513620792 3.8233176876 2.3404621325 0.0001176679 -0.0002199767 4.6808671479" Properties=species:S:1:pos:R:3 material_id=wbm-3-12996 energy=-10.479 dataset=MatBench pbc="T T T" -Ca 2.70291691 1.91150059 4.68129590 -Cu 1.35178049 0.95514557 2.34027340 -Pb 4.05371737 0.00048128 2.34064424 -4 -Lattice="3.4502263262 -6.12572e-05 1.9921188738 1.1506415016 3.2511508729 1.9910382573 0.0006661677 -0.0008523625 3.9830838965" Properties=species:S:1:pos:R:3 material_id=wbm-5-11149 energy=-26.593 dataset=MatBench pbc="T T T" -Li 3.45052447 2.43815906 5.97363452 -Fe 2.30091535 1.62423697 3.98436931 -Fe 0.00092609 0.00031738 -0.00097983 -Ir 1.14993509 0.81264248 1.99233755 -5 -Lattice="5.0886487386 0.0053482774 0.0034615783 0.0053461528 5.0883814464 -0.0036405154 0.0034622247 -0.0036456486000000002 5.0854888308" Properties=species:S:1:pos:R:3 material_id=wbm-1-4872 energy=-29.362 dataset=MatBench pbc="T T T" -Ce 2.55257995 -0.00508538 2.55290724 -Ce 0.00251899 2.55284710 2.54984846 -Ce 2.54893630 2.55301697 -0.00079387 -B 2.54473197 2.53992001 2.53759628 -Pb -0.00258152 -0.00557257 -0.01159327 -5 -Lattice="3.8330119916000003 0.0007156849 -1.2619207921 -0.4180041218 3.8111872555 -1.2621665723 -0.0676166996 -0.0758504824 6.2229966653" Properties=species:S:1:pos:R:3 material_id=wbm-2-1051 energy=-16.532 dataset=MatBench pbc="T T T" -Ho -0.00483191 -0.00241802 -0.00182279 -Al 2.73793429 0.91643882 1.85075697 -Al 0.61103093 2.82243275 1.85008173 -Zn 2.06574617 2.30394785 -0.18640645 -Zn 1.28490286 1.43170351 3.88520916 -8 -Lattice="3.9494508236 -4.23139e-05 0.0005792039 -4.22857e-05 3.9492421671 0.0006434961000000001 0.0012670350000000001 0.0014062374 8.7799770094" Properties=species:S:1:pos:R:3 material_id=wbm-3-57207 energy=-45.606 dataset=MatBench pbc="T T T" -Sc 0.98851895 0.98758417 0.77842729 -Sc 2.96425848 2.96392809 8.00409962 -Cd 0.98757768 2.96252335 4.39070168 -Cd 2.96243609 0.98826777 4.38888615 -As 2.96049643 2.96452014 2.47779144 -As 0.98659037 0.98782556 6.30305412 -O 0.98841526 2.96042557 0.00066524 -O 2.96314199 0.98594347 0.00119623 -8 -Lattice="4.9540713996 -0.0004494453 0.0013290602 -0.0014233451000000002 5.7116657954 -3.2986203489 0.0017960466000000001 -0.0007851510000000001 6.5990414697" Properties=species:S:1:pos:R:3 material_id=wbm-1-34255 energy=-14.5 dataset=MatBench pbc="T T T" -Nd 1.23685328 3.80738020 0.00079916 -Nd 3.71483327 1.90066473 3.30108353 -Hg 3.71624799 4.79194332 -1.70293667 -Hg 3.71555922 1.83896231 0.00064456 -Hg 3.71574695 4.79060105 1.70861409 -Hg 1.23865360 0.92011373 5.00567122 -Hg 1.24035911 3.87122127 3.29890796 -Hg 1.23952292 0.92061548 1.59395399 -4 -Lattice="4.0900817957 0.0006817577 2.3617422491 1.3642994786 3.8551877203 2.3612293886 0.0009916935 7.31054e-05 4.7217667416" Properties=species:S:1:pos:R:3 material_id=wbm-1-61659 energy=-24.66 dataset=MatBench pbc="T T T" -Zr 2.72846295 1.92808516 4.72213409 -Bi -0.00006369 0.00050873 0.00020187 -Pd 4.09119757 2.89182544 7.08307285 -Pd 1.36346262 0.96349455 2.36169877 -9 -Lattice="3.8701670182 -0.0014076273000000002 -0.0011666367 -0.0011357549 5.3002228514 -3.055646782 -0.0020410831 0.0055368228000000005 6.1208845449" Properties=species:S:1:pos:R:3 material_id=wbm-3-25927 energy=-60.956 dataset=MatBench pbc="T T T" -Ho 1.93436411 3.07443144 -1.77291748 -Ho 1.93330311 2.22325406 1.27992636 -Ho 1.93389025 0.00548990 3.56205042 -Fe 0.00024587 -0.00166915 1.42343361 -Fe 0.00112137 1.22934470 -0.71311340 -Fe -0.00350088 4.07314337 2.35499333 -Co -0.00195561 1.77234694 3.05542258 -Co 1.93431277 -0.00200829 0.00427695 -Co -0.00097746 3.54013080 -0.00069232 -8 -Lattice="5.8529923753 0.0001611707 -0.0005696699000000001 0.00033356090000000003 6.0678584255 -1.8231852561 -0.0006075771 -0.0512908193 6.3370804121" Properties=species:S:1:pos:R:3 material_id=wbm-1-45670 energy=-25.108 dataset=MatBench pbc="T T T" -Rb 4.39038583 1.82379217 5.60901254 -Rb 4.38947247 5.89535567 0.18170392 -Rb 1.46293233 4.19118520 -1.09468185 -Rb 1.46215957 0.12160964 4.33089528 -Cu 2.92776777 3.00884504 2.25776649 -Cu -0.00289875 3.00776007 2.25581437 -P 4.38946151 4.33394664 3.25041712 -P 1.46509652 1.68434009 1.26265891 -8 -Lattice="5.095590704 -0.0006072308 2.2688844139 -1.0133838659 4.9930278041000005 2.2741168749 0.0077634266000000006 0.0015457086 6.8339133135" Properties=species:S:1:pos:R:3 material_id=wbm-1-55555 energy=-36.179 dataset=MatBench pbc="T T T" -Yb 1.03399942 1.26709956 4.54273104 -Yb 3.07156757 3.76627645 6.82351562 -Yb -0.48576652 2.50432958 7.95790649 -Yb 2.56305010 0.01794498 7.96042898 -Si 0.01645911 0.00673691 6.82879437 -S 2.06402967 2.50649822 9.09833374 -S 3.58486259 1.26286477 5.68102316 -S 0.53290963 3.75416994 5.68368847 -8 -Lattice="3.2977994961 0.0008661976000000001 1.1014216631 1.154065626 5.2060411882 2.0367185918 -0.07179839660000001 -0.1037520465 5.7045803061" Properties=species:S:1:pos:R:3 material_id=wbm-2-17254 energy=-57.771 dataset=MatBench pbc="T T T" -Nd -0.00123828 -0.00715089 0.00642954 -Fe 0.54212139 2.55256975 3.87078466 -Fe 2.70223233 2.81190858 2.88502546 -Fe 1.67892482 2.28931534 5.95265065 -Fe 2.11296908 4.17192409 4.65268051 -Fe 2.26699399 0.93533613 4.19010034 -Ni 3.26251888 3.88081066 6.69696475 -Ni 1.11681159 1.22589699 2.14417516 -8 -Lattice="5.439411315 -0.0023494157 3.1511633373 1.8151509003 5.1270367176 3.1506296387 0.0005146653 -0.0002914566 6.2889010626" Properties=species:S:1:pos:R:3 material_id=wbm-4-10763 energy=-53.714 dataset=MatBench pbc="T T T" -La -0.00584410 -0.02490456 -0.00522666 -Dy 3.63181630 2.56789732 6.29001138 -F 2.75782274 3.80410292 4.78768590 -F 4.50600290 1.32486327 4.77482134 -F 2.76038733 3.79623406 7.80381689 -F 4.50390766 1.33372820 7.81914051 -F 1.87355018 1.33136683 6.29600596 -F 5.36512608 3.80209742 6.30117385 -8 -Lattice="4.2570695397 -0.0013485515 -0.00029891900000000003 -2.1254773786 5.1146150241 0.0003908593 -0.0005123151 0.0003426247 7.3776244803" Properties=species:S:1:pos:R:3 material_id=wbm-2-32754 energy=-29.013 dataset=MatBench pbc="T T T" -Yb -0.00223996 0.75217483 5.53550564 -Yb 2.12817198 4.36788560 1.84407035 -In 0.00293478 3.65159459 7.00059200 -In 2.13002453 1.46258160 0.37746826 -In 2.12972140 1.46084729 3.31332335 -In 0.00170218 3.64955503 4.06605765 -Ni 2.13096651 2.93738222 5.53115910 -Ni 0.00303796 2.17241522 1.84268934 -9 -Lattice="3.2794337816 7.29098e-05 0.0003548901 -0.0002531372 6.3556151694 -3.6688747599 0.0007884669 -0.0004374305 7.336991919" Properties=species:S:1:pos:R:3 material_id=wbm-3-29248 energy=-55.504 dataset=MatBench pbc="T T T" -Ho -0.00426737 2.53636018 1.46195568 -Ho -0.00214627 3.82343032 -2.20661970 -Ho -0.00040493 0.00173169 4.41072931 -Ga 1.64300425 1.71005392 -0.98613759 -Ga 1.64230403 0.00039858 1.97275016 -Ga 1.64192186 4.64491120 2.68173356 -Ru 1.63768263 2.11705767 3.67243991 -Ru 0.00376049 -0.00232119 -0.00331751 -Ru 1.63833573 4.23409312 0.00170488 -9 -Lattice="4.0337638382 -0.0015348961 -0.0002795852 -0.0019797854 5.8590543074 -3.381945899 -0.0004655797 0.0006132545 6.7649540693" Properties=species:S:1:pos:R:3 material_id=wbm-4-34725 energy=-43.343 dataset=MatBench pbc="T T T" -Ho 0.00039135 0.00108946 3.92142925 -Ho -0.00056727 3.39327273 -1.96101470 -Ho -0.00124653 2.46532363 1.42023256 -Ga 2.01485693 4.46988421 2.58295888 -Ga 2.01794790 1.38752076 -0.80087674 -Ga 2.01742793 -0.00131032 1.60397154 -Cu -0.00231477 -0.00098038 0.00123292 -Si 2.01527635 1.95305492 3.38098688 -Si 2.01530164 3.90731042 -0.00059506 -10 -Lattice="3.4073387344 0.0007647704 -1.1699525011 0.0008109221 4.2672652721 -0.0004137314 -0.0545105132 -0.0005376698 5.3900891989" Properties=species:S:1:pos:R:3 material_id=wbm-4-15748 energy=-56.801 dataset=MatBench pbc="T T T" -Ti 2.93336121 1.06992868 2.99242987 -Ti 0.42088107 3.20224033 1.22564964 -H 2.36699293 4.13893319 1.35255334 -H 0.98266754 0.12835059 2.87006112 -H 0.98433932 2.00393867 2.87009681 -H 2.36548035 2.26327871 1.34931269 -H 0.28298906 1.06581149 0.81209169 -H 3.07562669 3.20099020 3.40579899 -Ir 1.97452170 1.06487482 0.19697209 -Ir 1.38133586 3.19911522 4.02364867 -4 -Lattice="4.038177456 0.0003310376 9.8733e-05 -2.0188020327 3.4970212254 1.89244e-05 0.0001350214 0.0001081977 5.6152341854" Properties=species:S:1:pos:R:3 material_id=wbm-2-39989 energy=-17.592 dataset=MatBench pbc="T T T" -In 0.00075815 2.33169636 1.40412074 -In 2.01952498 1.16623798 4.21098345 -Pd 0.00025077 -0.00030475 2.80796284 -Pd -0.00095595 -0.00011503 -0.00009809 -9 -Lattice="3.1054488624 0.000131494 0.0007983138 -0.0005453571 5.726430502 -3.3104570982 0.0015456365000000001 -0.004219447800000001 6.6136099731" Properties=species:S:1:pos:R:3 material_id=wbm-3-75559 energy=-75.555 dataset=MatBench pbc="T T T" -Mn 1.55203963 -0.00559533 -0.00060356 -V 0.00101381 4.25815811 2.45925933 -V 0.00073654 1.46099655 -0.84377612 -V 0.00273984 -0.00146231 1.68541879 -V 1.55277447 0.00350904 3.99289615 -V 1.55199623 3.45603796 -1.99192485 -V 1.55253743 2.26799687 1.30589335 -As -0.00014359 3.81918245 -0.00133083 -As 0.00020416 1.90807282 3.30522296 -8 -Lattice="6.270013392 0.0007521149 -4.2411200000000005e-05 0.0007883972 6.4397571065 -1.6724185521 -3.62101e-05 -0.12108990080000001 6.6536545909" Properties=species:S:1:pos:R:3 material_id=wbm-1-22567 energy=-22.157 dataset=MatBench pbc="T T T" -K 1.57156435 4.33155528 -1.07712439 -K 4.70809684 1.98857929 6.05763684 -K 1.56201160 -0.03777523 4.46243343 -K 4.70211971 6.35027770 0.51835557 -Cu 0.00863480 3.16296603 2.49709380 -Cu 3.12679861 3.16558665 2.48717458 -Bi 1.56814259 1.56523293 1.23314354 -Bi 4.70068710 4.75087861 3.74608233 -6 -Lattice="4.2272985873 0.0048995674 1.8866241022999999 1.5942262132 4.7849028473 2.1044023646 0.0988668801 0.2845447947 5.4540510724" Properties=species:S:1:pos:R:3 material_id=wbm-4-33770 energy=-30.664 dataset=MatBench pbc="T T T" -Sc 2.58618417 1.41365743 5.56036000 -Sc 3.33382976 3.66390800 3.88561186 -Au 1.26904678 1.69062388 2.83304345 -Au 4.65156026 3.38219341 6.61180190 -Au 2.11559150 4.22533313 6.61228222 -Au 3.80502298 0.84750628 2.83254656 +Lattice="-0.0 -4.46954317 0.0 -7.25637117 0.0 0.0 0.0 0.0 -8.01189294" Properties=species:S:1:pos:R:3:forces:R:3 energy=-81.14822421 dataset=MPtrj index=106 pbc="T T T" +Tb -7.13302469 -3.35215738 -2.50024571 -0.02877314 0.00000000 -0.04424291 +Tb -0.12334648 -1.11738579 -5.51164723 0.02877314 -0.00000000 0.04424291 +Tb -3.75153207 -1.11738579 -6.50619218 0.02877314 -0.00000000 -0.04424291 +Tb -3.50483910 -3.35215738 -1.50570076 -0.02877314 0.00000000 0.04424291 +Sb -6.03497384 -3.35215738 -7.32401368 0.25003966 -0.00000000 -0.10437349 +Sb -1.22139733 -1.11738579 -0.68787926 -0.25003966 0.00000000 0.10437349 +Sb -4.84958291 -1.11738579 -3.31806721 -0.25003966 0.00000000 -0.10437349 +Sb -2.40678826 -3.35215738 -4.69382573 0.25003966 -0.00000000 0.10437349 +Ir -5.16599618 -3.35215738 -4.79286835 0.03792914 -0.00000000 0.31498436 +Ir -2.09037499 -1.11738579 -3.21902459 -0.03792914 0.00000000 -0.31498436 +Ir -5.71856057 -1.11738579 -0.78692188 -0.03792914 0.00000000 0.31498436 +Ir -1.53781060 -3.35215738 -7.22497106 0.03792914 -0.00000000 -0.31498436 +16 +Lattice="6.45713982 0.01158253 0.0 -3.21853914 5.5746727 0.0 0.0 0.0 10.14505738" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.21990918 dataset=MPtrj index=107 pbc="T T T" +Ca 0.00919732 1.86353059 1.26813217 -0.09921479 -0.05728168 0.00000000 +Mg 0.00382750 1.86043029 6.34066086 0.02933498 0.01693656 0.00000000 +Mg -1.60696039 4.64689007 6.34066086 -0.02428390 -0.01402032 0.00000000 +Mg 3.22161616 1.84781559 1.26813217 0.01895234 -0.05023810 0.00000000 +Mg 3.22830417 1.86565934 6.34066086 -0.04462585 0.05084643 0.00000000 +Mg 1.60179715 4.65342410 1.26813217 -0.03403131 0.04153225 0.00000000 +Mg 1.62059433 4.65029415 6.34066086 0.02172138 -0.06407033 0.00000000 +Mg 1.64381500 0.86359221 3.79398617 0.00312436 -0.00804698 -0.02941680 +Mg 1.64381500 0.86359221 8.88733556 0.00312436 -0.00804698 0.02941680 +Mg -0.03947241 3.77913121 3.79398617 -0.00540671 0.00672926 -0.02941680 +Mg -0.03947241 3.77913121 8.88733556 -0.00540671 0.00672926 0.02941680 +Mg 4.81458926 0.92148354 3.87966777 -0.00013241 -0.00007645 0.03132718 +Mg 4.81458926 0.92148354 8.80165395 -0.00013241 -0.00007645 -0.03132718 +Mg 3.28104349 3.75253911 3.71412194 0.03286157 0.01897263 -0.11317675 +Mg 3.28104349 3.75253911 8.96719978 0.03286157 0.01897263 0.11317675 +Mo -1.56952136 4.66850550 1.26813217 0.07125354 0.04113825 0.00000000 12 -Lattice="4.7279051161 0.0010521868 0.00043566620000000004 0.0013127993 6.0432423972 0.0016929065 0.00075414 0.0023452339000000003 8.1886822654" Properties=species:S:1:pos:R:3 material_id=wbm-4-33737 energy=-43.025 dataset=MatBench pbc="T T T" -Sc 1.18116143 3.02375369 6.14298090 -Sc 3.54558018 0.00170178 2.04764495 -Sc 3.54473728 3.02321421 2.04907651 -Sc 1.18331771 6.04548427 6.14368359 -Cd 3.54573014 1.51211560 4.77677125 -Cd 1.18426468 4.53753904 3.41229731 -Cd 1.18140004 1.51081214 0.68221301 -Cd 3.54859479 4.53884749 7.50685520 -Ag 1.18509805 4.52913132 0.68415628 -Ag 1.18309580 1.51259192 3.41295665 -Ag 3.54742488 1.51405597 7.50751480 -Ag 3.54942735 4.53059149 4.77871459 -9 -Lattice="4.2847681172 0.0004200612 0.000472154 0.0002121012 6.3236475956 -3.6533770137 0.000782707 0.0013267937 7.3090523832" Properties=species:S:1:pos:R:3 material_id=wbm-5-9034 energy=-38.575 dataset=MatBench pbc="T T T" -Dy 0.00065235 0.00422645 4.22059867 -Dy 0.00115879 3.64929212 -2.10612585 -Dy 0.00190342 2.67340954 1.54566411 -In 2.14405288 4.73416533 2.73706992 -In 2.14362052 1.59333637 -0.92108600 -In 2.14256889 -0.00205282 1.84020930 -Ag 0.00293825 -0.00129248 -0.00139309 -Ge 2.13910397 2.10798737 3.65125570 -Ge 2.13890568 4.21690145 0.00201375 -48 -Lattice="7.5185991419 0.0005267224 4.92483e-05 0.0006062301000000001 8.5836966293 0.0001664159 6.24343e-05 0.0001846447 9.5711381284" Properties=species:S:1:pos:R:3 material_id=wbm-1-59218 energy=-316.004 dataset=MatBench pbc="T T T" -V 0.00041482 2.88150489 3.03571281 -V 0.00138307 5.70596382 6.53085538 -V 0.00206289 7.17282721 1.74686514 -V 0.00009973 1.41355216 7.82210457 -V 1.81043127 5.70564073 9.13527220 -V 1.80236745 2.87967830 0.43974627 -V 5.71010052 1.41483772 5.22435420 -V 5.71450510 7.17029733 4.35049534 -V 5.71539818 2.87939095 0.43903221 -V 5.70717826 5.70533973 9.13454750 -V 1.80416887 7.17020119 4.35024550 -V 1.80863849 1.41330933 5.22449131 -Co 5.67822999 -0.00216023 0.00089459 -Co 1.84067715 4.29274843 4.78623689 -Co 1.84192000 -0.00166529 0.00065046 -Co 5.67764376 4.29149949 4.78568745 -Co 1.86788246 0.78464379 2.37874180 -Co 1.86822185 7.80079635 7.19259016 -Co 5.65130612 5.07380741 2.40831172 -Co 5.65027295 3.50540722 7.16281453 -Co 5.65076136 7.79905464 7.19336226 -Co 5.64999064 0.78429665 2.37711991 -Co 1.86863244 3.50839570 7.16436622 -Co 1.86893357 5.07608722 2.40778062 -Ge 3.75952673 4.62520739 1.16211817 -Ge 3.76043389 3.95561950 8.41152230 -Ge 3.75972663 0.33123511 3.62380481 -Ge 3.76016449 8.25096803 5.94700476 -Ge -0.00087486 0.36224718 3.62508688 -Ge -0.00023337 8.22637379 5.94554637 -Ge 0.00020425 4.65529808 1.15871415 -Ge -0.00083330 3.93466129 8.40968805 -Ge 3.75904807 1.24367988 0.85487692 -Ge 3.75965156 7.34349216 8.71326838 -Ge 3.76060550 5.53615034 3.92892940 -Ge 3.75782690 3.05233653 5.64109360 -Ge 5.01379027 2.88569747 3.04259220 -Ge 5.01370939 5.69615150 6.52843710 -Ge 2.50781277 7.17864619 1.74422308 -Ge 2.50613420 1.40501678 7.82875138 -Ge 2.50703048 5.69741523 6.52891373 -Ge 2.50655816 2.88648300 3.04312089 -Ge 5.01354898 1.40351653 7.82892104 -Ge 5.01467680 7.17737464 1.74400713 -Ge 0.00026830 3.11251881 5.69627664 -Ge 0.00000432 5.47177033 3.87300283 -Ge 0.00030672 7.40306917 8.65880700 -Ge -0.00014367 1.17836662 0.90990507 -9 -Lattice="3.7565750854 0.0007807669 0.0017659755 -0.0004546287 7.1457185981 -4.127582448 0.0038495199000000003 0.0216704447 8.2926525518" Properties=species:S:1:pos:R:3 material_id=wbm-5-20903 energy=-47.747 dataset=MatBench pbc="T T T" -Dy 0.00567906 5.38759995 3.10154533 -Dy 0.00181764 1.75727891 -1.01143755 -Dy 0.00141526 0.03620703 2.06691343 -Dy 1.87948873 -0.02986250 4.98428767 -Dy 1.87761426 4.39136526 -2.53860543 -Dy 1.87855865 2.83392730 1.69841808 -Sn 0.00096154 4.74342406 -0.01182005 -Sn 0.00287293 2.40458372 4.19471046 -Pt 1.87492677 -0.02079501 0.01473032 -4 -Lattice="4.1482527381 0.0001629325 2.3964470448 1.3821539103 3.9137207202 2.3981042104 -0.0002753281 0.0018430873 4.7926246511" Properties=species:S:1:pos:R:3 material_id=wbm-3-12495 energy=-17.593 dataset=MatBench pbc="T T T" -Ca 2.76543844 1.95695786 4.79327291 -Ca 0.00004018 -0.00098692 -0.00020602 -Ni 4.14760533 2.93791211 7.19166299 -Pt 1.38210196 0.97971097 2.39603397 -8 -Lattice="5.8341125004 -0.035934835400000004 -2.9388456988 -1.833328389 5.3829052717 -3.2870120306 0.5615827573000001 0.3124047876 7.8426773551" Properties=species:S:1:pos:R:3 material_id=wbm-4-23310 energy=-29.432 dataset=MatBench pbc="T T T" -Na 2.10906324 2.50027180 -3.13352527 -Na 4.02840707 1.57375496 0.81225440 -Sn 0.19374502 4.28666834 0.84633518 -Sn -0.00696661 -0.00181736 0.03800077 -Se 3.62514449 4.89731791 -3.74627793 -Se 4.23929781 0.55754172 3.58301555 -Se 1.42392363 2.08245281 -0.31306901 -Se 0.07487798 3.75542070 3.65079629 -10 -Lattice="4.9110878840000005 -0.0067345073 2.6273728218 1.6363161975 5.1999291176 2.5314137889 -0.128738652 -0.1998446599 5.7173113038" Properties=species:S:1:pos:R:3 material_id=wbm-3-55186 energy=-68.649 dataset=MatBench pbc="T T T" -Sr 4.94753056 3.93817396 8.06833606 -Sr 1.54447955 1.41696743 2.90560479 -Eu 0.02216558 0.20244587 0.00294922 -S 3.34761447 3.07729508 5.30960331 -O 3.21786140 0.42526599 7.26890102 -O 2.75505773 4.14873673 6.32703994 -O 4.86579071 3.36457293 5.41112202 -O 2.94079518 3.59650699 3.90313237 -O 0.94165630 1.65383969 5.30720272 -O 4.30104273 0.64627026 4.43854961 -7 -Lattice="3.3008853214 0.0009589813 -0.0001613011 0.0024348603 4.133387069 -1.362862738 0.000670559 0.5148078001 8.4983946811" Properties=species:S:1:pos:R:3 material_id=wbm-3-29688 energy=-65.052 dataset=MatBench pbc="T T T" -Dy -0.00263498 0.00562808 0.01606211 -Ge 1.65280472 2.44902289 0.47647149 -Ge 1.65161961 2.19736512 6.65640374 -W 1.65383164 3.73624868 4.36989739 -W 0.00233967 3.05242239 2.30287135 -W 1.65197053 0.91035393 2.75758254 -W 0.00115569 1.59546145 4.82698453 -8 -Lattice="4.4274351020000005 -0.0295469672 0.0009918794000000001 -2.1793404974 4.6586050897 -0.0002728454 0.0014187378 0.00025805450000000003 5.7807819634" Properties=species:S:1:pos:R:3 material_id=wbm-3-24895 energy=-65.721 dataset=MatBench pbc="T T T" -Y 0.00703149 0.90630463 4.33507640 -Y 2.24162647 3.72449384 1.44694404 -Fe 0.02810640 3.68316381 3.26881515 -Fe 2.22325882 0.94370026 2.51219817 -Fe 0.02971684 3.68559385 5.40237568 -Fe 2.22234739 0.94504147 0.37782756 -Ir 0.01387774 1.90105958 1.44365870 -Ir 2.23208825 2.72790722 4.33910829 +Lattice="3.90631027 0.0 0.0 0.0 9.66019389 0.0 0.0 0.0 3.46170522" Properties=species:S:1:pos:R:3:forces:R:3 energy=-57.9584696 dataset=MPtrj index=108 pbc="T T T" +Zn 0.97657757 2.41504847 1.05552896 0.00000000 0.00000000 -0.02570736 +Zn 2.92973270 7.24514542 2.40617626 0.00000000 0.00000000 0.02570736 +Cu 0.97657757 5.66098848 0.64238511 0.00000000 -0.00740738 -0.07371509 +Cu 0.97657757 8.82930236 0.64238511 0.00000000 0.00740738 -0.07371509 +Cu 2.92973270 0.83089153 2.81932011 0.00000000 -0.00740738 0.07371509 +Cu 2.92973270 3.99920541 2.81932011 0.00000000 0.00740738 0.07371509 +O 0.97657757 7.24514542 1.71810059 0.00000000 0.00000000 0.15171322 +O 0.97657757 0.84269030 3.12894216 0.00000000 0.17048427 -0.15023114 +O 0.97657757 3.98740664 3.12894216 0.00000000 -0.17048427 -0.15023114 +O 2.92973270 2.41504847 1.74360463 0.00000000 0.00000000 -0.15171322 +O 2.92973270 5.67278725 0.33276306 0.00000000 0.17048427 0.15023114 +O 2.92973270 8.81750359 0.33276306 0.00000000 -0.17048427 0.15023114 +24 +Lattice="3.10601294 -0.00518265 4.97869295 3.11015986 -0.00569972 -4.9800275 -0.02331183 12.6541632 0.00067843" Properties=species:S:1:pos:R:3:forces:R:3 energy=-123.77599892 dataset=MPtrj index=109 pbc="T T T" +Na 3.12581030 3.14660979 2.53498098 -0.01429429 -0.00289167 -0.01390062 +Na 3.11398865 9.47355314 2.53574611 -0.01317976 -0.00211337 -0.01306432 +Na 3.11608830 6.31243003 2.54148021 -0.00771733 0.00119448 -0.02938824 +Na 3.10464229 12.63889715 2.54173291 -0.00834789 -0.00541624 -0.02883334 +Na 3.12376973 3.14575582 -2.43525924 0.01705947 0.00642735 0.01150601 +Na 3.11219272 9.47267175 -2.43528663 0.01602788 0.00691603 0.01042755 +Na 3.11592285 6.31019880 -2.44354893 0.01923917 -0.00104612 0.03140019 +Na 3.10443634 12.63666422 -2.44328642 0.01866886 -0.00750364 0.03232868 +Fe 0.96169168 11.07414840 0.04878045 0.08253307 -0.23140068 0.19317060 +Fe 5.26405941 7.87587777 0.05141572 -0.08600242 0.21558320 -0.21107957 +Fe 0.97397785 4.74526196 0.04821365 0.05228827 -0.14379823 0.20878415 +Fe 5.27520708 1.55063053 0.05129585 -0.05196900 0.12579746 -0.22246647 +O 3.11833614 6.30953573 -4.92419587 0.04242731 -0.06384248 -0.01069352 +O 3.10969530 12.63388244 -4.92382946 -0.02752365 0.06204335 -0.01035586 +O 3.11990007 3.14921405 -4.92370233 0.01343225 0.01458881 -0.01123173 +O 3.10826224 9.47647315 -4.92338163 0.01099794 0.01101636 -0.01148987 +O 4.60860438 1.56504494 -1.60573424 0.09658342 -0.03131061 0.13296559 +O 4.59720004 7.89246966 -1.60535467 0.09302554 -0.03719133 0.12575570 +O 4.60061102 1.56520435 1.69207695 0.03501375 -0.02728358 0.07542688 +O 4.58923754 7.89265078 1.69257202 0.03429909 -0.03349165 0.07441408 +O 1.64885922 4.72670681 1.70041873 -0.12308456 0.03421279 -0.11321557 +O 1.63687729 11.05337164 1.70066891 -0.11898687 0.04022025 -0.10572658 +O 1.64409461 4.72700101 -1.59438510 -0.04037837 0.03148834 -0.05836010 +O 1.63214973 11.05363326 -1.59421275 -0.04011187 0.03780119 -0.05637361 12 -Lattice="5.4344975191 -5.4478400000000003e-05 3.99158e-05 -2.7172959413 4.7064437776 0.0001717414 5.3906e-05 0.00029917590000000003 7.3991320848" Properties=species:S:1:pos:R:3 material_id=wbm-1-4862 energy=-65.248 dataset=MatBench pbc="T T T" -Ca -0.00238567 -0.00021941 3.69641777 -Ca -0.00060537 -0.00114853 -0.00131036 -B 0.00059288 3.13694272 0.00058293 -B 2.71795203 1.56765081 0.00078222 -Pd 2.71762680 0.00043004 1.45497448 -Pd -1.35821303 2.35319787 1.45518501 -Pd 2.71825754 1.57008323 3.70053741 -Pd -0.00077576 3.13922310 3.70042394 -Pd 1.35886971 2.35359537 1.45596481 -Pd -1.35827749 2.35324645 5.94472755 -Pd 2.71747151 0.00036774 5.94442664 -Pd 1.35853572 2.35353410 5.94422866 -5 -Lattice="3.7098832749 -0.0002279862 -1.529140864 -0.6293907074 3.6566846361 -1.5296083475 -0.0116422472 -0.0144898695 5.236929517" Properties=species:S:1:pos:R:3 material_id=wbm-4-28938 energy=-32.705 dataset=MatBench pbc="T T T" -Zn 3.08262629 3.65485310 -3.06120183 -P 1.91561594 2.27539041 -0.61585855 -P 1.15115353 1.36771179 2.79507915 -Ru 0.44974711 2.73549057 1.09040622 -Ru 2.61902261 0.90691143 1.08921393 -8 -Lattice="5.4582688961 0.000238952 2.222425104 2.2755551491 4.9610964845000005 2.2223700511 0.0022702329 0.0013696941000000001 7.8089225273" Properties=species:S:1:pos:R:3 material_id=wbm-3-57923 energy=-31.885 dataset=MatBench pbc="T T T" -Cs 3.86877973 2.48002810 6.12644824 -Cs 7.03176039 4.51138584 6.16890889 -Cs 0.70481344 0.45153289 6.08512744 -P 1.99755694 1.28137297 2.90735146 -P 5.74097553 3.68184500 9.34384126 -Pd 2.72689853 0.00004461 1.10997073 -Pd 3.86784268 2.48098005 2.22494676 -Pd 1.13543249 2.48090879 1.11249457 -6 -Lattice="3.8059687213 0.0011037527 -0.0010175078 0.0019782890000000003 5.2192479383 -1.6140782704999999 -0.0024367291 -0.3266677686 8.2641949721" Properties=species:S:1:pos:R:3 material_id=wbm-3-47296 energy=-27.044 dataset=MatBench pbc="T T T" -Nd 0.94631974 4.64208686 5.81398393 -Nd 2.85013909 0.26923147 0.84188779 -Pb 2.85560924 1.91678385 6.24675931 -Pb 0.95348426 2.98526207 0.39335284 -Pb 2.85727292 3.78147717 3.06223886 -Pb 0.95370563 1.08621591 3.58906492 -4 -Lattice="3.8773752511 -0.0003332883 2.0750001707 1.251403742 3.5263644792 2.3242728196 0.1436569477 -0.1932213549 4.3978971894" Properties=species:S:1:pos:R:3 material_id=wbm-4-11788 energy=-25.377 dataset=MatBench pbc="T T T" -Dy 3.95341123 2.49863504 6.59753535 -Fe 1.39496540 3.33284889 6.72373592 -Fe 2.63728056 1.66711897 4.39722442 -Sn 1.31805353 0.83375497 2.19942751 -4 -Lattice="3.8912061544 -0.0004592495 2.2463000132 1.2968938834000001 3.669072045 2.2459920439 -0.0004081051 -0.0006657408 4.4933068551" Properties=species:S:1:pos:R:3 material_id=wbm-2-19069 energy=-34.31 dataset=MatBench pbc="T T T" -Nb 1.29682908 3.66862472 6.73955682 -Nb 2.59339443 1.83418494 4.49349751 -Ga 1.29861836 0.91700315 2.24593729 -Mo 3.88917534 2.75051776 6.73870791 -8 -Lattice="4.0846837772 -0.0014342746000000001 -0.6859175774 -0.0011146202 4.144643136 0.0020290611 0.07051628780000001 0.006011223400000001 12.9498260357" Properties=species:S:1:pos:R:3 material_id=wbm-3-68229 energy=-26.642 dataset=MatBench pbc="T T T" -In 0.79893904 3.11340127 4.79066014 -In 3.35240642 1.03623643 7.47746243 -Te 2.37755881 3.10669315 1.64784224 -Te 1.78069971 1.04271448 10.61494790 -Te 0.33617076 1.03540866 1.99459634 -Te 3.82175869 3.11493026 10.27359958 -Se 2.89397127 1.03795379 4.76064313 -Se 1.25483708 3.10954229 7.50399834 -8 -Lattice="4.2128729264 -0.0024115312000000002 0.0005765677000000001 -2.1034619408 5.0396422464 0.0029641921 0.0011131535000000001 0.0045770602 7.9590987251000005" Properties=species:S:1:pos:R:3 material_id=wbm-2-39915 energy=-35.17 dataset=MatBench pbc="T T T" -Lu -0.00019016 0.66980820 5.97491093 -Lu 2.10708071 4.37078093 1.99174705 -In 0.00540192 3.66326174 7.51363425 -In 2.10659469 1.38085814 0.44789852 -In 2.10770104 1.38266559 3.53819964 -In 0.00467008 3.65832582 4.42453157 -Pd 2.11012373 2.67493915 5.97001183 -Pd 0.00071455 2.36659150 1.98962411 -10 -Lattice="4.3750231622 0.0011193601 -0.0020981157 0.0012182023000000001 4.414169348 -0.1645224092 -0.0047312304000000005 0.0041807113 10.3686947173" Properties=species:S:1:pos:R:3 material_id=wbm-2-16930 energy=-61.136 dataset=MatBench pbc="T T T" -La 1.10440533 1.14749799 7.88201498 -La 3.29321754 3.28489519 2.31991864 -Fe 3.29486288 1.23243253 -0.05909872 -Fe 1.11816242 1.01822075 3.78274386 -Fe 3.30521435 3.38927746 6.42067118 -Fe 1.10968511 3.19067800 10.26130757 -Sn 1.11408854 3.28931314 5.05410035 -Sn 3.29616185 3.39178444 8.97557710 -Sn 3.30287247 1.12064647 5.14603045 -Sn 1.10788118 1.03265388 1.22701475 -8 -Lattice="4.2991146964 -0.0005799604 0.00030608750000000003 -2.1427532764 5.1854339591 -0.0004800388 0.000577513 -0.0005108678 8.0765760426" Properties=species:S:1:pos:R:3 material_id=wbm-4-5712 energy=-15.408 dataset=MatBench pbc="T T T" -Ca 2.15481597 4.47493439 2.02175956 -Ca 0.00000018 0.70749336 6.06133121 -Hg 0.00308017 3.79685092 4.44121521 -Hg 2.15307681 1.38811730 3.63331160 -Hg 0.00409877 3.79680270 7.67170506 -Hg 2.15397869 1.38876099 0.40403842 -Au 2.15306755 2.85989781 6.05521755 -Au 0.00563758 2.32451506 2.01702975 -8 -Lattice="4.1450110731 0.0005936078000000001 0.0007837688000000001 0.0005934856 4.1423673968 -0.0001806707 0.0016389023000000001 -0.00038026 8.1485353955" Properties=species:S:1:pos:R:3 material_id=wbm-5-21701 energy=-47.865 dataset=MatBench pbc="T T T" -Ti 3.10784689 3.10842655 1.86557543 -Ti 1.03773627 1.03511032 6.29086729 -Co 1.03653428 3.10818272 -0.00318219 -Co 3.11082349 1.03755384 -0.00055391 -Sb 1.03714920 1.03637393 1.41259280 -Sb 3.11011270 3.10780168 6.73404728 -Sb 3.10962007 1.03338530 4.07561648 -Sb 1.03751204 3.10386888 4.07305537 -6 -Lattice="5.2942810886 0.000805398 2.9859285277 2.6477185995 4.8310774098 1.493321889 0.27325956760000003 0.0004301477 5.6997898062" Properties=species:S:1:pos:R:3 material_id=wbm-1-19725 energy=-35.87 dataset=MatBench pbc="T T T" -Ce 4.76940489 2.41779635 3.91692906 -Ce 6.75446746 3.76487154 6.58672980 -Ce 3.44452155 2.41435743 6.26221635 -Ce 1.45844792 1.06876401 3.59552392 -Ge 1.32318512 -0.00064301 0.74210903 -Ge 3.97477266 0.00028498 2.24050082 -8 -Lattice="2.4811346814 0.0003705078 -0.8492765826 0.0003700434 4.2042331817 -0.0006891179 0.4839057778 -0.0022777659 9.5130383006" Properties=species:S:1:pos:R:3 material_id=wbm-5-13430 energy=-61.203 dataset=MatBench pbc="T T T" -Mn 1.49490952 3.15172870 8.41562798 -Mn 0.47204523 1.04840063 5.42730406 -Mn 2.49352378 3.15305275 3.23446997 -Mn 1.47065943 1.04972474 0.24614597 -Pt 0.48154904 3.15291099 1.40621782 -Pt 2.48370116 1.05028751 7.25814431 -Pt 1.00118114 1.05124107 2.92626412 -Pt 1.96406926 3.15195732 5.73809803 -11 -Lattice="3.8781113767 -0.0008941125 0.0089748143 -0.0085840236 7.4011756443 -4.2522612514 0.0104071866 -0.0100687938 8.4926494679" Properties=species:S:1:pos:R:3 material_id=wbm-4-33299 energy=-42.21 dataset=MatBench pbc="T T T" -Ho -0.04166706 -0.00876890 8.51611352 -Sb 1.88962551 2.01553196 2.03215960 -Sb 1.91941458 4.60518884 4.99044206 -Sb 0.50829916 4.90975104 0.00498845 -Sb 1.92863481 0.73963326 5.73435232 -Au 1.83997087 5.68794361 2.48106751 -Au 1.88707567 6.68060601 -1.83492360 -Au -0.07898422 3.73121951 2.82971699 -Au -0.03054163 0.69130973 3.83570744 -Au -0.03355030 2.99256109 5.97131691 -Au 1.87191015 2.42742183 -0.59111411 -4 -Lattice="4.3867756485000005 0.4243806131 2.4287653065 2.2004782188 3.8180162014 2.4275357068 -0.3342509675 -0.215750134 4.0145345575" Properties=species:S:1:pos:R:3 material_id=wbm-4-9342 energy=-21.1 dataset=MatBench pbc="T T T" -Zr 1.41173212 0.91066454 2.19814065 -Cu 3.10448418 2.00106209 4.43321982 -Cu -0.01906919 -0.01758527 -0.00390785 -Sb 4.88235285 3.14582823 6.67879830 -2 -Lattice="3.7893997457 -1.68015e-05 2.1890311057 1.2645334029 3.5720115721 2.1865782805 0.0022079810000000004 -0.0014428627 4.3742400391" Properties=species:S:1:pos:R:3 material_id=wbm-2-22620 energy=-6.468 dataset=MatBench pbc="T T T" -In 2.52866689 1.78546682 4.37491185 -Bi -0.00059633 -0.00019086 0.00001286 -4 -Lattice="3.9464414648 -0.0001253433 2.2783088277 1.3153378924 3.7205041262 2.2783511258 -0.0002088588 -9.58811e-05 4.5569794092" Properties=species:S:1:pos:R:3 material_id=wbm-1-47271 energy=-15.362 dataset=MatBench pbc="T T T" -Hg 3.94574506 2.79113044 6.83559434 -Pt 0.00007081 -0.00002804 -0.00007948 -Pt 2.63086700 1.85977718 4.55664564 -Au 1.31568340 0.92954105 2.27829855 -8 -Lattice="4.1243656173 0.00018184050000000002 -0.0002834868 0.0002534713 4.1472805044 -1.0122235511 -0.0006208347 0.014661986 9.064307682" Properties=species:S:1:pos:R:3 material_id=wbm-1-8675 energy=-42.353 dataset=MatBench pbc="T T T" -Ca 1.03170234 3.70222310 6.16836907 -Ca 3.09357730 0.46064030 1.88469923 -Ge 3.09345630 3.12519847 3.80365834 -Ge 1.03105139 1.03768024 4.24877469 -Ge 1.02984978 2.24595188 0.20116032 -Ge 3.09047383 1.91553808 7.84839962 -Rh 3.09446686 1.34510765 5.51517847 -Rh 1.03141521 2.81615762 2.53696286 -8 -Lattice="4.3554667267 -0.21453010600000003 -2.5803673695000002 -1.6011782576 4.0566472657 -2.5816463187 0.1998218265 0.2774173001 5.0588025461" Properties=species:S:1:pos:R:3 material_id=wbm-3-15686 energy=-48.489 dataset=MatBench pbc="T T T" -Co 2.26483288 3.15761122 1.19025796 -Co 2.96512809 0.99184266 -0.05052008 -Co 0.68849643 0.95986765 -1.29423509 -Co -0.01052000 3.12536693 -0.05103419 -Ge 2.16588670 3.02127160 -1.34445046 -Ge 0.79005210 1.10222408 1.23828730 -Pd -0.11554516 2.99094707 -2.58007014 -Pd 3.06810625 1.12899487 2.47893305 -8 -Lattice="4.527739586 0.0002943024 -0.00028911350000000003 0.0004798283 4.8487983051 -2.8000848077000002 -0.0003487311 0.0002297303 5.6005650366" Properties=species:S:1:pos:R:3 material_id=wbm-1-29459 energy=-38.402 dataset=MatBench pbc="T T T" -Mn 3.39607396 1.61540130 2.80017395 -Mn 1.13236111 3.23286370 -0.00059817 -Au 1.13174545 0.82758026 4.16645813 -Au 1.13208785 3.19489980 2.79965123 -Au 1.13149055 0.82758618 1.43398845 -Au 3.39545154 1.65547375 0.00064747 -Au 3.39596556 4.02181780 1.36763353 -Au 3.39632482 4.02167628 -1.36718454 -8 -Lattice="5.1591575005 -0.0002238009 2.9785229753999998 1.7191185101 4.8641198463 2.9791978902 -0.0005585340000000001 0.00043165440000000004 5.9580133715" Properties=species:S:1:pos:R:3 material_id=wbm-2-16463 energy=-54.041 dataset=MatBench pbc="T T T" -Lu 3.43370464 2.43165936 5.95420907 -Zr -0.00452187 -0.00175599 -0.00288223 -F 1.66047551 1.17385881 5.96232369 -F 5.21258654 3.68024975 5.96099129 -F 2.55395529 3.69093248 4.41939171 -F 4.32946691 1.18305596 7.49468128 -F 2.55395457 3.68924168 7.49584360 -F 4.33238957 1.17790488 4.42051145 -8 -Lattice="4.0738359732 -0.0001915742 0.0005763311000000001 -0.0002365141 5.5387092197 -0.0026940262 0.0010377051000000001 -0.0037309622 7.6322571803" Properties=species:S:1:pos:R:3 material_id=wbm-3-47995 energy=-36.982 dataset=MatBench pbc="T T T" -Ba -0.00001057 4.15154856 5.25711894 -Ba -0.00070696 1.38434644 2.37036839 -Ni 0.00198270 1.38161509 7.08828619 -Ni 0.00006940 4.15060562 0.54075697 -Ni 2.03675828 -0.00015445 -0.00069488 -Ni 2.03668923 2.76989490 0.00008779 -Sn 2.03878754 1.38241698 5.50481453 -Sn 2.03638764 4.15363313 2.12775718 -10 -Lattice="3.6942496787 0.0001094262 -0.0015118742000000001 0.00021907600000000001 6.9113192024 -0.0013419799 -0.0029644566 -0.0013428566000000001 6.9224858823" Properties=species:S:1:pos:R:3 material_id=wbm-2-31872 energy=-47.93 dataset=MatBench pbc="T T T" -Pr 1.84848290 5.67178699 2.21540757 -Pr 1.84542217 4.69180246 5.67059048 -Pr 1.84744469 2.21155103 1.23957280 -Pr 1.84662474 1.24291051 4.70611862 -Zn 0.00202375 3.45670850 3.45577265 -Zn 0.00304431 -0.00275373 -0.00032564 -Ni -0.00394518 4.31958816 0.85874704 -Ni -0.00203608 6.04737761 4.32217840 -Ni -0.00433089 2.59208136 6.06422658 -Ni -0.00658525 0.86405951 2.60983530 +Lattice="4.58169274 0.0 0.0 0.0 7.25446731 0.0 0.0 0.0 8.07214717" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.58704798 dataset=MPtrj index=110 pbc="T T T" +Sn 1.14542319 4.93315769 3.35463834 0.00000000 -0.03123939 -0.01328212 +Sn 1.14542319 1.30592403 0.68143525 0.00000000 -0.03123939 0.01328212 +Sn 3.43626955 2.32130962 4.71750883 0.00000000 0.03123939 0.01328212 +Sn 3.43626955 5.94854328 7.39071192 0.00000000 0.03123939 -0.01328212 +Tb 3.43626955 3.55178524 1.59119360 0.00000000 -0.01560185 -0.02583568 +Tb 1.14542319 0.07544842 5.62726718 0.00000000 0.01560185 -0.02583568 +Tb 3.43626955 7.17901889 2.44487999 0.00000000 -0.01560185 0.02583568 +Tb 1.14542319 3.70268207 6.48095357 0.00000000 0.01560185 0.02583568 +Pt 1.14542319 5.68901986 0.72918813 0.00000000 -0.02417976 0.01576123 +Pt 1.14542319 2.06178621 3.30688545 0.00000000 -0.02417976 -0.01576123 +Pt 3.43626955 5.19268110 4.76526172 0.00000000 0.02417976 0.01576123 +Pt 3.43626955 1.56544745 7.34295904 0.00000000 0.02417976 -0.01576123 +64 +Lattice="8.52212733 0.0 0.0 0.0 8.52212733 -0.0 0.0 0.0 8.54803682" Properties=species:S:1:pos:R:3:forces:R:3 energy=-380.54928199 dataset=MPtrj index=111 pbc="T T T" +Mg 0.00000000 4.26106367 0.00000000 -0.00000000 -0.00000000 -0.00000000 +Mg 0.00000000 4.26106367 4.27401841 -0.00000000 -0.00000000 0.00000000 +Mg 4.26106367 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 +Mg 4.26106367 0.00000000 4.27401841 -0.00000000 -0.00000000 0.00000000 +Mg 4.26106367 4.26106367 0.00000000 -0.00000000 -0.00000000 0.00000000 +Mg 4.26106367 4.26106367 4.27401841 -0.00000000 -0.00000000 0.00000000 +Mg 0.00000000 2.17218526 2.15279760 -0.00000000 -1.00518208 -0.25603945 +Mg 0.00000000 2.17218526 6.39523922 -0.00000000 -1.00518208 0.25603945 +Mg 0.00000000 6.34994207 2.15279760 -0.00000000 1.00518208 -0.25603945 +Mg 0.00000000 6.34994207 6.39523922 -0.00000000 1.00518208 0.25603945 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0.00000000 +Mg 2.15832309 6.36380424 0.00000000 -0.59231627 0.59231627 -0.00000000 +Mg 2.15518797 6.36693936 4.27401841 -0.31746386 0.31746386 -0.00000000 +Mg 6.36380424 2.15832309 0.00000000 0.59231627 -0.59231627 0.00000000 +Mg 6.36693936 2.15518797 4.27401841 0.31746386 -0.31746386 0.00000000 +Mg 6.36380424 6.36380424 0.00000000 0.59231627 0.59231627 -0.00000000 +Mg 6.36693936 6.36693936 4.27401841 0.31746386 0.31746386 -0.00000000 +Al 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 +Si 0.00000000 0.00000000 4.27401841 -0.00000000 -0.00000000 0.00000000 +O 2.01335190 0.00000000 0.00000000 1.26781013 -0.00000000 0.00000000 +O 2.24791161 0.00000000 4.27401841 0.11619527 -0.00000000 0.00000000 +O 2.12116661 4.26106367 0.00000000 0.09363256 -0.00000000 0.00000000 +O 2.13968144 4.26106367 4.27401841 0.16053350 -0.00000000 0.00000000 +O 6.50877543 0.00000000 0.00000000 -1.26781013 -0.00000000 -0.00000000 +O 6.27421572 0.00000000 4.27401841 -0.11619527 -0.00000000 -0.00000000 +O 6.40096072 4.26106367 0.00000000 -0.09363256 -0.00000000 -0.00000000 +O 6.38244589 4.26106367 4.27401841 -0.16053350 -0.00000000 -0.00000000 +O 2.11461437 2.11461437 2.13882147 0.38009372 0.38009372 0.06592350 +O 2.11461437 2.11461437 6.40921535 0.38009372 0.38009372 -0.06592350 +O 2.11461437 6.40751296 2.13882147 0.38009372 -0.38009372 0.06592350 +O 2.11461437 6.40751296 6.40921535 0.38009372 -0.38009372 -0.06592350 +O 6.40751296 2.11461437 2.13882147 -0.38009372 0.38009372 0.06592350 +O 6.40751296 2.11461437 6.40921535 -0.38009372 0.38009372 -0.06592350 +O 6.40751296 6.40751296 2.13882147 -0.38009372 -0.38009372 0.06592350 +O 6.40751296 6.40751296 6.40921535 -0.38009372 -0.38009372 -0.06592350 +O 0.00000000 0.00000000 1.75486888 -0.00000000 -0.00000000 0.81885260 +O 0.00000000 0.00000000 6.79316794 -0.00000000 -0.00000000 -0.81885260 +O 0.00000000 4.26106367 2.11417415 -0.00000000 -0.00000000 -0.14011828 +O 0.00000000 4.26106367 6.43386267 -0.00000000 -0.00000000 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Properties=species:S:1:pos:R:3:forces:R:3 energy=-198.64145833 dataset=MPtrj index=112 pbc="T T T" +Li 4.31151743 6.20079149 1.13780713 0.03012412 0.00549476 -0.02859223 +Li 7.42456519 6.51902341 0.53933590 0.03165389 -0.02314842 -0.01747301 +Li 5.09172104 3.01072573 2.32576399 -0.03012412 -0.00549476 0.02859223 +Li 1.97867328 2.69249381 2.92423522 -0.03165389 0.02314842 0.01747301 +Cr 5.08499178 8.49997593 3.01455610 0.00549633 0.01304877 0.00416983 +Cr 6.58787628 2.60056812 -1.27694365 0.02141666 0.00857644 0.00120739 +Cr 4.31824669 0.71154129 0.44901502 -0.00549633 -0.01304877 -0.00416983 +Cr 2.81536219 6.61094910 4.74051477 -0.02141666 -0.00857644 -0.00120739 +P 8.16684870 9.07807164 1.93077862 0.00089144 -0.04930970 0.00906580 +P 1.23639270 0.13345473 1.53279103 -0.00089144 0.04930970 -0.00906580 +P 6.50044354 5.63451306 3.40038920 0.03323938 0.02829534 0.03642209 +P 2.90279493 3.57700416 0.06318192 -0.03323938 -0.02829534 -0.03642209 +O 6.72274207 6.18499167 -1.19340064 -0.00506281 -0.00823093 -0.03428103 +O 6.35826241 1.03245133 0.08014344 -0.00642627 0.00963774 0.00819116 +O 5.57940238 1.43970438 3.30830750 0.00256462 0.03635751 0.00620278 +O 4.12688231 2.85194734 0.72799268 0.00608149 -0.00031533 0.02479466 +O 7.12888793 8.83785553 3.06742208 -0.00338036 -0.01641260 0.01539581 +O 2.27435054 0.37366169 0.39614904 0.00338036 0.01641260 -0.01539581 +O 3.23338217 5.10567514 0.06169944 -0.00540847 0.04623264 0.01240682 +O 3.82383609 7.77181284 0.15526362 -0.00256462 -0.03635751 -0.00620278 +O 5.27635616 6.35956988 2.73557844 -0.00608149 0.00031533 -0.02479466 +O 3.04497606 8.17906589 3.38342768 0.00642627 -0.00963774 -0.00819116 +O 1.79485488 0.68546448 2.85088109 0.00620352 0.01276500 0.02141412 +O 7.60838359 8.52605274 0.61269003 -0.00620352 -0.01276500 -0.02141412 +O 6.16985630 4.10584208 3.40187168 0.00540847 -0.04623264 -0.01240682 +O 1.65295600 3.33937636 0.99552135 -0.02330202 0.01179009 0.01774625 +O 7.75028247 5.87214086 2.46804977 0.02330202 -0.01179009 -0.01774625 +O 2.68049640 3.02652555 4.65697176 0.00506281 0.00823093 0.03428103 +60 +Lattice="11.94969296 0.0 -2.87220621 0.0 10.37952751 0.0 0.73009537 0.0 5.97726512" Properties=species:S:1:pos:R:3:forces:R:3 energy=-266.99819327 dataset=MPtrj index=113 pbc="T T T" +Co 3.52048079 4.03009558 4.14657437 -0.03230651 -0.09550204 -0.02049000 +Co 3.18446106 9.21985933 0.39458764 0.03230651 -0.09550204 0.02049000 +Co 9.15930754 6.34943193 -1.04151546 0.03230651 0.09550204 0.02049000 +Co 9.49532727 1.15966818 2.71047127 -0.03230651 0.09550204 -0.02049000 +H 5.03091337 2.93683271 2.07083577 -0.22402670 -0.03457041 0.05957940 +H 1.67402848 8.12659647 2.47032625 0.22402670 -0.03457041 -0.05957940 +H 7.64887496 7.44269480 1.03422314 0.22402670 0.03457041 -0.05957940 +H 11.00575985 2.25293104 0.63473266 -0.22402670 0.03457041 0.05957940 +H 3.81901487 2.60589819 -0.14954274 -0.09208717 -0.01323201 -0.08255531 +H 2.88592698 7.79566194 4.69070476 0.09208717 -0.01323201 0.08255531 +H 8.86077346 7.77362932 3.25460165 0.09208717 0.01323201 0.08255531 +H 9.79386135 2.58386557 -1.58564585 -0.09208717 0.01323201 -0.08255531 +H 4.15011849 6.89931242 4.96191201 -0.03508956 -0.08560889 -0.00627312 +H 2.55482336 1.70954866 -0.42074999 0.03508956 -0.08560889 0.00627312 +H 8.52966984 3.48021509 -1.85685310 0.03508956 0.08560889 0.00627312 +H 10.12496497 8.66997885 3.52580890 -0.03508956 0.08560889 -0.00627312 +H 1.15325991 3.92098692 5.06608875 -0.01254082 -0.04520366 0.10131701 +H 5.55168194 9.11075067 -0.52492673 0.01254082 -0.04520366 -0.10131701 +H 11.52652842 6.45854059 -1.96102984 0.01254082 0.04520366 -0.10131701 +H 7.12810639 1.26877684 3.62998564 -0.01254082 0.04520366 0.10131701 +H 5.44704304 6.66204130 2.55380985 -0.09673719 0.00715595 -0.13201672 +H 1.25789881 1.47227754 1.98735217 0.09673719 0.00715595 0.13201672 +H 7.23274529 3.71748621 0.55124906 0.09673719 -0.00715595 0.13201672 +H 11.42188952 8.90724997 1.11770674 -0.09673719 -0.00715595 -0.13201672 +H 5.61705213 5.21503105 -1.32061308 -0.00474517 0.00438014 -0.00318472 +H 1.08788972 0.02526730 5.86177509 0.00474517 0.00438014 0.00318472 +H 7.06273620 5.16449646 4.42567199 0.00474517 -0.00438014 0.00318472 +H 11.59189861 10.35426021 -2.75671618 -0.00474517 -0.00438014 -0.00318472 +H 11.43332503 5.08312729 -1.17497342 0.01751772 -0.00737415 -0.02978660 +H 7.22130978 10.27289105 2.84392922 -0.01751772 -0.00737415 0.02978660 +H 1.24646330 5.29640022 4.28003233 -0.01751772 0.00737415 0.02978660 +H 5.45847855 0.10663646 0.26112969 0.01751772 0.00737415 -0.02978660 +H 2.76313388 7.10582599 1.92508436 0.16606944 -0.02026644 -0.03069627 +H 3.94180797 1.91606223 2.61607766 -0.16606944 -0.02026644 0.03069627 +H 9.91665445 3.27370152 1.17997455 -0.16606944 0.02026644 0.03069627 +H 8.73798036 8.46346528 0.48898125 0.16606944 0.02026644 -0.03069627 +Cl 2.02587348 0.71226788 2.78141534 -0.10248448 0.14101611 -0.06017253 +Cl 4.67906837 5.90203164 1.75974667 0.10248448 0.14101611 0.06017253 +Cl 10.65391485 9.66725963 0.32364357 0.10248448 -0.14101611 0.06017253 +Cl 8.00071996 4.47749587 1.34531224 -0.10248448 -0.14101611 -0.06017253 +Cl 5.85862575 2.15838528 -0.08466256 -0.00860914 -0.03151667 0.12356163 +Cl 0.84631610 7.34814903 4.62582457 0.00860914 -0.03151667 -0.12356163 +Cl 6.82116258 8.22114223 3.18972147 0.00860914 0.03151667 -0.12356163 +Cl 11.83347223 3.03137848 -1.52076566 -0.00860914 0.03151667 0.12356163 +O 4.36811812 2.78258868 2.78870513 0.21166684 0.12336428 -0.11962753 +O 2.33682373 7.97235243 1.75245688 -0.21166684 0.12336428 0.11962753 +O 8.31167021 7.59693883 0.31635378 -0.21166684 -0.12336428 0.11962753 +O 10.34296460 2.40717508 1.35260203 0.21166684 -0.12336428 -0.11962753 +O 2.84016373 2.69179366 -0.34058021 0.21324975 0.02733594 0.06959387 +O 3.86477812 7.88155741 4.88174222 -0.21324975 0.02733594 -0.06959387 +O 9.83962460 7.68773385 3.44563912 -0.21324975 -0.02733594 -0.06959387 +O 8.81501021 2.49797010 -1.77668331 0.21324975 -0.02733594 0.06959387 +O 4.17812873 5.38001011 4.87045566 0.07680760 0.17103948 0.11383290 +O 2.52681312 0.19024636 -0.32929365 -0.07680760 0.17103948 -0.11383290 +O 8.50165960 4.99951740 -1.76539675 -0.07680760 -0.17103948 -0.11383290 +O 10.15297521 10.18928115 3.43435256 0.07680760 -0.17103948 0.11383290 +O 1.49074063 4.32464508 4.23219763 0.08451145 -0.05371765 0.04579393 +O 5.21420122 9.51440884 0.30896439 -0.08451145 -0.05371765 -0.04579393 +O 11.18904770 6.05488243 -1.12713872 -0.08451145 0.05371765 -0.04579393 +O 7.46558711 0.86511867 2.79609452 0.08451145 0.05371765 0.04579393 +20 +Lattice="6.70692475 -0.0195368 -0.0493731 -0.77201887 6.66243652 0.04938579 -1.485714 1.32740366 4.92689696" Properties=species:S:1:pos:R:3:forces:R:3 energy=-147.78646212 dataset=MPtrj index=114 pbc="T T T" +Li 1.12662922 2.00859600 1.23173123 -0.03075875 -0.03441210 -0.00001544 +Li 3.32256266 5.96170738 3.69517842 0.03075875 0.03441210 0.00001544 +Mn -0.49954417 1.68376850 3.69513255 -0.00266281 -0.00424015 -0.00019440 +Mn 4.94873605 6.28653488 1.23177710 0.00266281 0.00424015 0.00019440 +Si -0.24541659 5.09401914 3.78536180 -0.00458395 -0.05323689 0.03603306 +Si 1.58845156 5.65149422 1.32187595 0.05263157 0.00995011 0.03673580 +Si 2.86074032 2.31880916 3.60503370 -0.05263157 -0.00995011 -0.03673580 +Si 4.69460847 2.87628424 1.14154785 0.00458395 0.05323689 -0.03603306 +O -1.40143333 6.13698574 3.18118985 -0.02989917 0.04012286 -0.01119003 +O -0.78056943 3.61745641 4.14279560 0.01242307 0.01738385 0.02043015 +O 0.42234776 6.68314763 0.71767469 -0.04313574 0.02527834 -0.01099814 +O 1.01038526 5.05850032 2.73794402 0.02266904 -0.02473022 -0.01763624 +O 1.45352931 1.62139077 3.24753526 0.01656146 0.01452146 -0.02013767 +O 1.76466308 4.40752617 0.27451110 0.02741416 -0.01890360 -0.01667729 +O 2.68452880 3.56277721 4.65239855 -0.02741416 0.01890360 0.01667729 +O 2.99566257 6.34891261 1.67937439 -0.01656146 -0.01452146 0.02013767 +O 3.43880662 2.91180306 2.18896563 -0.02266904 0.02473022 0.01763624 +O 4.02684412 1.28715575 4.20923496 0.04313574 -0.02527834 0.01099814 +O 5.22976131 4.35284697 0.78411405 -0.01242307 -0.01738385 -0.02043015 +O 5.85062521 1.83331764 1.74571980 0.02989917 -0.04012286 0.01119003 +18 +Lattice="5.256468 3.111121 -0.441146 -5.256468 3.111121 0.441146 -4.110996 0.0 11.216317" Properties=species:S:1:pos:R:3:forces:R:3 energy=-102.80520639 dataset=MPtrj index=115 pbc="T T T" +Li -4.77417609 2.26843965 7.74664926 -0.01635977 0.03902924 -0.01013984 +Li -2.71867809 3.95380235 2.13849076 -0.01635977 -0.03902924 -0.01013984 +Li -1.39231791 2.26843965 9.07782624 0.01635977 0.03902924 0.01013984 +Li 0.66318009 3.95380235 3.46966774 0.01635977 -0.03902924 0.01013984 +Ti -3.21986493 5.22235882 6.33444524 0.01146216 -0.03678718 0.00578729 +Ti -2.94662907 5.22235882 10.49003026 -0.01146216 -0.03678718 -0.00578729 +Ti -1.16436693 0.99988318 0.72628674 0.01146216 0.03678718 0.00578729 +Ti -0.89113107 0.99988318 4.88187176 -0.01146216 0.03678718 -0.00578729 +S -6.18710704 3.10624898 10.96415912 0.00181057 0.02161143 0.00355865 +S -4.13160904 3.11599302 5.35600062 0.00181057 -0.02161143 0.00355865 +S -4.41159094 0.65151229 9.74832716 -0.06232344 0.01135124 -0.04043215 +S -3.08324700 4.00833719 8.41223775 0.00000000 -0.01883515 0.00000000 +S -1.75490306 0.65151229 7.07614834 0.06232344 0.01135124 0.04043215 +S -2.35609294 5.57072971 4.14016866 -0.06232344 -0.01135124 -0.04043215 +S -1.02774900 2.21390481 2.80407925 0.00000000 0.01883515 0.00000000 +S 0.30059494 5.57072971 1.46798984 0.06232344 -0.01135124 0.04043215 +S 0.02061304 3.10624898 5.86031638 -0.00181057 0.02161143 -0.00355865 +S 2.07611104 3.11599302 0.25215788 -0.00181057 -0.02161143 -0.00355865 +14 +Lattice="6.64185961 -7.4e-05 3.83477975 2.23212373 6.20639657 3.8031742 0.03236521 -0.01581753 7.61350447" Properties=species:S:1:pos:R:3:forces:R:3 energy=-90.51913282 dataset=MPtrj index=116 pbc="T T T" +Y 4.45322876 3.09536722 7.62562509 -0.00014262 -0.00026251 0.00006329 +Y 7.77406500 3.09514314 9.54319353 0.00014480 0.00008756 -0.00002365 +Mg 7.78798735 5.42388353 13.35381471 -0.01470822 0.02055982 0.02529599 +Mg 1.11839406 0.76664658 1.89764692 0.01465210 -0.02043886 -0.02517194 +W 4.43698138 3.10312190 3.81897385 0.00013356 0.00015705 0.00005689 +W 5.56922568 6.19843465 9.52734424 -0.00006467 0.00001219 0.00006814 +S 6.45783618 4.66944764 11.35376958 -0.04126523 0.02994171 0.02562140 +S 2.31705786 1.44158266 7.49100468 0.01118393 0.03577509 -0.01968739 +S 3.41367408 4.54352932 5.59140230 -0.01313635 -0.03349484 0.02264854 +S 5.36312707 1.52104229 5.58043905 0.00145887 -0.02993355 -0.04850916 +S 5.49256461 1.64700770 9.65990881 0.01308056 0.03331182 -0.02253284 +S 3.54321138 4.66939518 9.67100934 -0.00140106 0.03020551 0.04857893 +S 2.44847964 1.52102313 3.89774743 0.04132782 -0.03017178 -0.02586062 +S 6.58943145 4.74894941 7.76055813 -0.01126350 -0.03574921 0.01945241 12 -Lattice="4.5312689441 -0.00017558650000000002 -0.0004494398 -0.0002168635 6.9725461089 -0.0028495290000000004 -0.0012427302000000001 -0.0043446821 11.5921134773" Properties=species:S:1:pos:R:3 material_id=wbm-3-73893 energy=-47.714 dataset=MatBench pbc="T T T" -Sr 1.12966441 2.25774721 7.07497955 -Sr 3.39530661 4.71281116 4.51404901 -Sr 1.12897586 5.73776021 10.31483119 -Sr 3.39722309 1.22641740 1.27615354 -Sb 1.13121148 2.45001754 3.47970982 -Sb 3.39648052 4.52130312 8.10147225 -Sb 1.13315941 5.94062709 2.31071832 -Sb 3.39970773 1.02885847 9.28068965 -Sb 3.39771301 1.06184713 4.76203780 -Sb 1.13315157 5.90677541 6.82190397 -Sb 3.40062248 4.54888957 1.03393965 -Sb 1.13563992 2.41510066 10.56240228 +Lattice="2.03433696 3.53255335 -0.0 -4.07662957 -0.00438479 0.0 0.0 0.0 39.23270836" Properties=species:S:1:pos:R:3:forces:R:3 energy=-67.77612147 dataset=MPtrj index=117 pbc="T T T" +Ce -0.56344727 2.67652654 19.61126531 0.00201950 -0.00116300 -0.01963928 +Ce -1.47884534 0.85164202 39.22761949 -0.00201950 0.00116300 -0.01963928 +Ce -0.56448144 0.32507529 26.15212989 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1.64398161 4.13923015 5.33313048 0.00000000 -0.02291847 -0.08340195 +O 4.93193825 4.23366858 11.30552857 0.00000000 0.02291847 0.08340195 +O 4.93193825 8.32567114 2.98619904 0.00000000 -0.02291847 0.08340195 +O 1.64398161 0.04722759 13.65246001 0.00000000 0.02291847 -0.08340195 +O 1.64398161 6.59500721 4.39233012 0.00000000 0.00765951 0.00774172 +O 4.93193825 1.77789152 12.24634557 0.00000000 -0.00765951 -0.00774172 +O 4.93193825 2.40855784 3.92699940 0.00000000 0.00765951 -0.00774172 +O 1.64398161 5.96434926 12.71164301 0.00000000 -0.00765951 0.00774172 +O 1.64398161 5.73324109 1.77809945 0.00000000 -0.03184455 0.01263812 +O 4.93193825 2.63964926 14.86054296 0.00000000 0.03184455 -0.01263812 +O 4.93193825 1.54679173 6.54123007 0.00000000 -0.03184455 -0.01263812 +O 1.64398161 6.82610700 10.09744561 0.00000000 0.03184455 0.01263812 +O 1.64398161 3.05851248 2.63208212 0.00000000 0.01968593 0.05710563 +O 4.93193825 5.31438625 14.00659357 0.00000000 -0.01968593 -0.05710563 +O 4.93193825 7.24495347 5.68726404 0.00000000 0.01968593 -0.05710563 +O 1.64398161 1.12794526 10.95141165 0.00000000 -0.01968593 0.05710563 +O 1.64398161 0.94881889 8.22469549 0.00000000 -0.08617266 -0.07773422 +O 4.93193825 7.42407984 8.41398020 0.00000000 0.08617266 0.07773422 +O 4.93193825 5.13526826 0.09465068 0.00000000 -0.08617266 0.07773422 +O 1.64398161 3.23763884 16.54400837 0.00000000 0.08617266 -0.07773422 +O 1.64398161 3.72928231 8.05558515 0.00000000 0.02878345 -0.02136222 +O 4.93193825 4.64361642 8.58309054 0.00000000 -0.02878345 0.02136222 +O 4.93193825 7.91574005 0.26376101 0.00000000 0.02878345 0.02136222 +O 1.64398161 0.45715868 16.37489804 0.00000000 -0.02878345 -0.02136222 +O 1.64398161 0.24814333 2.41705823 0.00000000 -0.00266833 -0.04297565 +O 4.93193825 8.12476377 14.22160082 0.00000000 0.00266833 0.04297565 +O 4.93193825 4.43458432 5.90227129 0.00000000 -0.00266833 0.04297565 +O 0.32295887 3.56308371 13.22391188 -0.00409286 -0.02019004 -0.00724129 +As 1.64398161 7.64120132 15.15377420 0.00000000 -0.09929491 0.15221658 +As 4.93193825 0.73168903 1.48488485 0.00000000 0.09929491 -0.15221658 +As 4.93193825 3.45475196 9.80421437 0.00000000 -0.09929491 -0.15221658 +As 1.64398161 4.91814677 6.83444468 0.00000000 0.09929491 0.15221658 +As 1.64398161 8.27977761 4.05805630 0.00000000 0.02264679 0.06169573 +As 4.93193825 0.09312112 12.58060275 0.00000000 -0.02264679 -0.06169573 +As 4.93193825 4.09331987 4.26127323 0.00000000 0.02264679 -0.06169573 +As 1.64398161 4.27957048 12.37738582 0.00000000 -0.02264679 0.06169573 +W 1.64398161 2.24916389 9.36059494 0.00000000 0.11345001 0.09649831 +W 4.93193825 6.12372646 7.27806411 0.00000000 -0.11345001 -0.09649831 +W 4.93193825 6.43562163 15.59739363 0.00000000 0.11345001 -0.09649831 +W 1.64398161 1.93727710 1.04126542 0.00000000 -0.11345001 0.09649831 +W 1.64398161 7.69423903 11.59295841 0.00000000 0.00267114 -0.03788930 +W 4.93193825 0.67866807 5.04570064 0.00000000 -0.00267114 0.03788930 +W 4.93193825 3.50778967 13.36504681 0.00000000 0.00267114 0.03788930 +W 1.64398161 4.86510906 3.27362888 0.00000000 -0.00267114 -0.03788930 +36 +Lattice="8.55598104 -0.09647979 -0.06810042 4.33047158 -7.53685602 -2.01e-06 4.33047058 -2.52434166 -7.10154268" Properties=species:S:1:pos:R:3:forces:R:3 energy=-253.25871829 dataset=MPtrj index=119 pbc="T T T" +Fe 8.76450961 -10.00169060 -7.05954255 -0.00745327 -0.00428244 -0.00302270 +Fe 6.15471171 -6.48870148 -4.57995222 0.04818871 0.02768792 0.01954309 +Fe 8.60081301 -5.08323847 -3.58792804 -0.02354936 -0.01353082 -0.00955052 +Fe 11.12297321 -8.64658694 -6.10306373 -0.19611391 -0.11268169 -0.07953462 +Fe 11.02196842 -3.69209861 -2.60601364 0.03811688 0.02190092 0.01545842 +Sb 6.13840725 -1.48555663 -1.04855868 -0.04386010 -0.02520081 -0.01778760 +P 5.56579297 -3.32382190 -3.88122067 -0.12643317 0.05361909 -0.19781499 +P 7.34270579 -7.86288622 -1.83189858 -0.20918553 -0.02440656 0.11677697 +P 8.59236837 -6.53457304 -6.79518106 -0.01734953 -0.23201844 -0.06210937 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0.04546871 +O 8.40254508 -2.16177697 -5.87918796 0.08255570 0.01050348 0.06079492 +O 8.84334498 -7.97739061 -1.35347330 -0.11239003 0.04056797 -0.10661572 +O 9.24074153 -7.94624530 -6.70458304 -0.05482928 0.05457828 -0.08286616 +O 9.14767236 -3.97664132 -1.77470957 -0.02255784 -0.01927892 0.09649341 +O 9.70441935 -5.44582362 -7.06331245 -0.13165053 -0.05334879 0.07393399 +O 9.83223629 -3.40316190 -4.27516960 -0.02801599 0.08764468 -0.04153342 +O 10.80880194 -2.83369727 -6.53691706 -0.05630636 0.05955272 0.03178052 +O 10.67243563 -5.65784672 -3.15255298 0.06160997 -0.06202470 -0.05048425 +O 11.02490358 -7.79230561 -4.36819287 0.05065002 0.07940014 0.04185672 +O 11.65622527 -7.60243838 -1.87029205 0.02309316 0.00360709 -0.08473859 +O 13.07762572 -6.52508989 -3.54946678 0.15743159 -0.03733225 -0.10360110 +O 13.94018156 -6.03272713 -6.37389051 0.04703131 -0.04576594 0.18056889 +O 14.79993982 -8.52747810 -4.95938488 -0.01585331 0.19146812 -0.00047657 +40 +Lattice="4.77534255 0.00021047 0.0 -0.16151972 7.73125778 0.0 0.0 0.0 12.14437702" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.40787945 dataset=MPtrj index=120 pbc="T T T" +Si 0.99897697 2.68319497 10.33092873 0.00553097 -0.00814938 0.01559061 +Si 3.30588839 6.54892910 7.88563680 0.00553097 -0.00814938 -0.01559061 +Si 3.61484586 5.04827328 1.81344829 -0.00553097 0.00814938 -0.01559061 +Si 1.30793444 1.18253915 4.25874022 -0.00553097 0.00814938 0.01559061 +P 0.90222567 7.32679190 9.75026234 0.04718350 -0.01141236 -0.03087151 +P 3.37065680 3.46126824 8.46630319 0.04718350 -0.01141236 0.03087151 +P 1.31452964 5.37832837 11.92427792 -0.00011597 -0.00919522 -0.02469347 +P 3.29929319 2.35313988 0.22009910 0.00011597 0.00919522 0.02469347 +P 1.24316603 4.27020001 3.67807383 -0.04718350 0.01141236 -0.03087151 +P 3.71159716 0.40467635 2.39411468 -0.04718350 0.01141236 0.03087151 +P 3.78296078 1.51280471 6.29228761 -0.00011597 -0.00919522 0.02469347 +P 0.83086205 6.21866354 5.85208941 0.00011597 0.00919522 -0.02469347 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0.34760889 1.83943238 5.63182271 -0.03884208 -0.02299425 0.00069059 +O 2.34218083 7.19211488 9.26032004 -0.04024293 -0.02490250 -0.03473556 +O 1.95930253 2.02630175 11.70401122 0.03884208 0.02299425 0.00069059 +O 0.68391010 7.24350495 4.72784593 0.05180205 0.00147651 0.02409731 +O 1.28705655 4.83947539 5.18509144 -0.02711326 0.00869067 -0.03656176 +O 3.15234123 3.37798130 1.34434258 0.05180205 0.00147651 -0.02409731 +O 3.92991273 0.48796330 7.41653109 -0.05180205 -0.00147651 -0.02409731 +O 3.75548768 0.97395173 0.88709707 -0.02711326 0.00869067 0.03656176 +O 1.88437284 6.63237099 6.85353368 0.04324468 -0.05836045 -0.00799469 +O 4.35280398 2.76684733 11.36303185 0.04324468 -0.05836045 0.00799469 +O 0.57180690 1.02540184 9.87713659 0.04349348 -0.00049608 0.00791324 +O 4.57855341 4.40508750 3.18813153 0.04024293 0.02490250 -0.03473556 +O -0.07129600 6.47055988 8.95187570 -0.02137964 0.02360867 -0.01430483 +O 0.85833515 6.75751652 11.25727995 0.02711326 -0.00869067 -0.03656176 +32 +Lattice="8.81333435 -0.0 0.0 0.0 8.78684908 0.0 0.0 0.0 4.38021192" Properties=species:S:1:pos:R:3:forces:R:3 energy=-188.90175474 dataset=MPtrj index=121 pbc="T T T" +Rb 0.00000000 4.39342454 0.00000000 0.00000000 0.00000000 0.00000000 +Mg 4.40666717 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mg 4.40666717 4.39342454 0.00000000 0.00000000 0.00000000 0.00000000 +Mg 0.00000000 2.21765493 2.19010596 0.00000000 0.08621499 -0.00000000 +Mg 0.00000000 6.56919415 2.19010596 0.00000000 -0.08621499 0.00000000 +Mg 4.40666717 2.21001055 2.19010596 0.00000000 0.20947291 0.00000000 +Mg 4.40666717 6.57683853 2.19010596 0.00000000 -0.20947291 0.00000000 +Mg 2.21732132 0.00000000 2.19010596 0.24626943 -0.00000000 0.00000000 +Mg 2.21220923 4.39342454 2.19010596 0.52614653 -0.00000000 0.00000000 +Mg 6.59601303 0.00000000 2.19010596 -0.24626943 0.00000000 0.00000000 +Mg 6.60112512 4.39342454 2.19010596 -0.52614653 0.00000000 -0.00000000 +Mg 2.21281488 2.22171507 0.00000000 0.68770691 0.06307773 -0.00000000 +Mg 2.21281488 6.56513401 0.00000000 0.68770691 -0.06307773 -0.00000000 +Mg 6.60051947 2.22171507 0.00000000 -0.68770691 0.06307773 0.00000000 +Mg 6.60051947 6.56513401 0.00000000 -0.68770691 -0.06307773 0.00000000 +Ti 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +O 2.19861537 0.00000000 0.00000000 -0.11489754 0.00000000 0.00000000 +O 2.45174129 4.39342454 0.00000000 0.03249893 -0.00000000 0.00000000 +O 6.61471898 0.00000000 0.00000000 0.11489754 -0.00000000 -0.00000000 +O 6.36159306 4.39342454 0.00000000 -0.03249893 0.00000000 0.00000000 +O 2.19691792 2.17767600 2.19010596 -0.34301086 0.02143865 0.00000000 +O 2.19691792 6.60917308 2.19010596 -0.34301086 -0.02143865 0.00000000 +O 6.61641643 2.17767600 2.19010596 0.34301086 0.02143865 0.00000000 +O 6.61641643 6.60917308 2.19010596 0.34301086 -0.02143865 -0.00000000 +O 0.00000000 0.00000000 2.19010596 0.00000000 0.00000000 0.00000000 +O 0.00000000 4.39342454 2.19010596 0.00000000 0.00000000 0.00000000 +O 4.40666717 0.00000000 2.19010596 0.00000000 0.00000000 0.00000000 +O 4.40666717 4.39342454 2.19010596 0.00000000 0.00000000 0.00000000 +O 0.00000000 1.93344123 0.00000000 0.00000000 -0.54242660 0.00000000 +O 0.00000000 6.85340785 0.00000000 0.00000000 0.54242660 0.00000000 +O 4.40666717 2.17286063 0.00000000 0.00000000 -0.52595427 0.00000000 +O 4.40666717 6.61398845 0.00000000 0.00000000 0.52595427 0.00000000 +14 +Lattice="4.59758612 0.0 1.90834966 1.774605 5.86454735 2.21704598 -0.00969001 0.04696345 6.51576027" Properties=species:S:1:pos:R:3:forces:R:3 energy=-113.06143726 dataset=MPtrj index=122 pbc="T T T" +C 2.37033557 1.48821754 7.27423014 -0.03696851 -0.11517408 0.08906434 +C 3.99216554 4.42329326 3.36692577 0.03696851 0.11517408 -0.08906434 +C 0.51153701 0.56999155 5.26002284 -0.03496397 -0.11935735 0.08423502 +C 5.85096410 5.34151925 5.38113307 0.03496397 0.11935735 -0.08423502 +C 2.53911971 2.79245530 6.86759619 -0.08207180 -0.00540198 0.19772694 +C 3.82338140 3.11905550 3.77355972 0.08207180 0.00540198 -0.19772694 +C 5.40019778 4.62575093 6.46711688 -0.01599115 0.21004988 0.03852580 +C 0.96230333 1.28575987 4.17403903 0.01599115 -0.21004988 -0.03852580 +Fe 1.14939653 0.00000000 0.47708742 0.00000000 0.00000000 0.00000000 +Fe 3.44818959 0.00000000 1.43126225 0.00000000 0.00000000 0.00000000 +Tm 1.57370921 3.01518613 2.70104302 -0.03791114 -0.14479906 0.09133533 +Tm 4.78879190 2.89632467 7.94011289 0.03791114 0.14479906 -0.09133533 +Tm 3.05177565 4.72796333 5.63250828 -0.04583737 -0.12825780 0.11043115 +Tm 3.31072546 1.18354747 5.00864763 0.04583737 0.12825780 -0.11043115 +13 +Lattice="3.949832 0.0 0.0 0.0 3.949832 0.0 0.0 0.0 13.167503" Properties=species:S:1:pos:R:3:forces:R:3 energy=-91.34089635 dataset=MPtrj index=123 pbc="T T T" +Ba 0.00000000 0.00000000 2.58791470 0.00000000 0.00000000 0.05066531 +Ba 0.00000000 0.00000000 10.57958830 -0.00000000 0.00000000 -0.05066531 +Y 0.00000000 0.00000000 6.58375150 -0.00000000 0.00000000 0.00000000 +Tl 1.97491600 1.97491600 0.00000000 0.00000000 -0.00000000 0.00000000 +Cr 1.97491600 1.97491600 4.75521986 0.00000000 0.00000000 -0.12622543 +Cr 1.97491600 1.97491600 8.41228314 -0.00000000 0.00000000 0.12622543 +O 1.97491600 1.97491600 2.83226406 -0.00000000 -0.00000000 0.04446693 +O 1.97491600 0.00000000 5.17243219 0.00000000 0.00000000 -0.00968884 +O 0.00000000 1.97491600 5.17243219 -0.00000000 0.00000000 -0.00968884 +O 0.00000000 1.97491600 7.99507081 0.00000000 -0.00000000 0.00968884 +O 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 +O 1.97491600 0.00000000 7.99507081 -0.00000000 -0.00000000 0.00968884 +O 1.97491600 1.97491600 10.33523894 0.00000000 0.00000000 -0.04446693 +40 +Lattice="-7.79331364 5.42545618 4.62992569 7.79331364 -5.42545618 4.62992569 7.79331364 5.42545618 -4.62992569" Properties=species:S:1:pos:R:3:forces:R:3 energy=-272.9544104 dataset=MPtrj index=124 pbc="T T T" +Al 0.70536269 1.46723780 1.41146933 0.01201809 0.07872171 -0.04331197 +Al 7.08795095 3.95821838 -3.21845636 -0.01201809 -0.07872171 -0.04331197 +Al -0.70536269 1.46723780 6.04139502 -0.01201809 0.07872171 -0.04331197 +Al 8.49867633 3.95821838 1.41146933 0.01201809 -0.07872171 -0.04331197 +C 1.17062429 2.52914107 -0.21858953 0.06174074 0.05774533 0.05284587 +C 6.62268156 2.89632054 4.41134079 -0.06174074 -0.05774533 0.05284587 +C -1.17063208 2.52913564 4.41134079 -0.06174074 0.05774533 0.05284587 +C 8.96393793 2.89632596 -0.21858953 0.06174074 -0.05774533 0.05284587 +C -1.22775606 1.14630161 1.42897661 -0.00378730 0.04859418 -0.01060886 +C 9.02106962 4.27915462 -3.20094913 0.00378730 -0.04859418 -0.01060886 +C 1.22775590 1.14630161 6.05890230 0.00378730 0.04859418 -0.01060886 +C 6.56555766 4.27915462 1.42897656 -0.00378730 -0.04859418 -0.01060886 +C 1.55123967 3.19327718 1.02648096 0.00481204 -0.07504385 0.02098873 +C -1.55123967 7.65763518 1.02648096 -0.00481204 0.07504385 0.02098873 +C -1.55123967 3.19327718 5.65640665 -0.00481204 -0.07504385 0.02098873 +C 9.34455331 2.23217900 1.02648096 0.00481204 0.07504385 0.02098873 +C 4.05208885 0.48311788 3.03585024 -0.11187581 -0.09476947 0.00085348 +C 3.74121692 4.94234378 -1.59408013 0.11187581 0.09476947 0.00085348 +C 3.74121684 5.90857949 3.03584561 0.11187581 -0.09476947 0.00085348 +C -3.74122471 4.94233835 3.03585019 -0.11187581 0.09476947 0.00085348 +C 5.79513273 1.75100527 4.41701916 0.02921589 0.17957135 0.02842273 +C 1.99818878 3.67444543 -0.21291121 -0.02921589 -0.17957135 0.02842273 +C 9.79149463 1.75100533 -0.21290658 -0.02921589 0.17957135 0.02842273 +C -1.99817312 3.67444537 4.41701453 0.02921589 -0.17957135 0.02842273 +C 5.06351180 0.89921142 3.69506619 -0.06295404 -0.00504980 -0.02535209 +C 2.72979405 4.52625019 -0.93485487 0.06295404 0.00504980 -0.02535209 +C 2.72980177 6.32466754 3.69506623 0.06295404 -0.00504980 -0.02535209 +C -2.72980956 4.52625024 3.69507077 -0.06295404 0.00504980 -0.02535209 +C 1.88503610 -0.04984041 1.96823067 0.09404816 -0.12757537 -0.00643125 +C 5.90828541 5.47529111 -2.66169043 -0.09404816 0.12757537 -0.00643125 +C 5.90828541 5.37561040 1.96823526 -0.09404816 -0.12757537 -0.00643125 +C 1.88503610 0.04984030 6.59815636 0.09404816 0.12757537 -0.00643125 +I 5.51470436 -2.55924286 5.41250022 0.03432899 -0.04214059 0.01719089 +I 2.27860928 7.98469904 0.78257444 -0.03432899 0.04214059 0.01719089 +I 2.27860140 2.86620795 5.41250481 -0.03432899 -0.04214059 0.01719089 +I 5.51471224 2.55924823 0.78256986 0.03432899 0.04214059 0.01719089 +N 3.14519458 -0.07871290 2.41901343 -0.08294519 0.10458512 -0.03459753 +N 4.64811906 5.50416908 -2.21091216 0.08294519 -0.10458512 -0.03459753 +N 4.64812693 5.34673780 2.41901811 0.08294519 0.10458512 -0.03459753 +N 3.14519450 0.07871295 7.04893917 -0.08294519 -0.10458512 -0.03459753 +28 +Lattice="7.4938695 0.0 -0.43806671 0.0 6.47378792 0.0 -0.25130982 0.0 6.33304067" Properties=species:S:1:pos:R:3:forces:R:3 energy=-185.24547495 dataset=MPtrj index=125 pbc="T T T" +Ca 4.41743851 0.90207289 4.96782990 -0.05681866 -0.28396074 0.05714631 +Ca 6.44640101 4.13896685 3.87463104 0.05681866 -0.28396074 -0.05714631 +Ca 1.37997373 -0.43789575 4.03288673 0.25804080 -0.56853210 -0.41658369 +Ca 0.79615867 2.33482107 2.02034292 -0.05681866 0.28396074 0.05714631 +Ca 1.98999629 2.79899821 5.24764092 -0.25804080 -0.56853210 0.41658369 +Ca 2.82512117 5.57171503 0.92714406 0.05681866 0.28396074 -0.05714631 +Ca 5.25256339 3.67478971 0.64733304 0.25804080 0.56853210 -0.41658369 +Ca 5.86258595 0.43789575 1.86208723 -0.25804080 0.56853210 0.41658369 +Si 3.48168402 2.16212255 2.09840257 0.78380246 -3.18684943 0.38711852 +Si 0.13959582 5.39901651 0.84908441 -0.78380246 -3.18684943 -0.38711852 +Si -0.39090564 1.07477141 5.48395626 0.78380246 3.18684943 0.38711852 +Si 3.76087566 4.31166537 3.79657139 -0.78380246 3.18684943 -0.38711852 +O 3.29719271 5.48630959 5.00296657 0.17985245 -1.03540677 -0.43599202 +O 2.79500611 1.17206810 3.31681667 0.11203985 1.82991311 -1.43664115 +O 2.91152259 3.19118714 0.99759735 -0.64993246 0.55705117 -0.55718803 +O 4.90908219 2.69039659 2.67622243 0.22205834 -0.63831178 -0.68428853 +O 6.20606715 5.92729055 -0.16680216 -0.22205834 -0.63831178 0.68428853 +O 0.70975725 -0.04570682 1.94988963 0.64993246 0.55705117 0.55718803 +O -0.32408713 4.22437229 2.05547959 0.17985245 1.03540677 -0.43599202 +O 0.57496391 4.40896206 5.96371098 -0.11203985 1.82991311 1.43664115 +O -0.82627373 2.06482586 0.36932969 0.11203985 -1.82991311 -1.43664115 +O 0.07277731 2.24941563 4.27756108 -0.17985245 -1.03540677 0.43599202 +O -0.96106707 0.04570682 4.38315104 -0.64993246 -0.55705117 -0.55718803 +O 1.28780235 0.54649737 -0.27126455 0.22205834 0.63831178 -0.68428853 +O 2.33347749 3.78339133 3.21875153 -0.22205834 0.63831178 0.68428853 +O 4.58234691 3.28260078 -1.43566406 0.64993246 -0.55705117 0.55718803 +O 4.44755357 5.30171982 2.57815729 -0.11203985 -1.82991311 1.43664115 +O 3.94536697 0.98747833 0.89200739 -0.17985245 1.03540677 0.43599202 +32 +Lattice="6.47024344 0.0 -1.8421857 0.0 6.84725582 0.0 0.08150747 0.0 9.12128334" Properties=species:S:1:pos:R:3:forces:R:3 energy=-265.23243074 dataset=MPtrj index=126 pbc="T T T" +O 2.88222936 6.02946950 4.78288545 -0.00333509 0.00919185 -0.00613923 +O 0.43439983 2.60584159 3.41730504 0.00333509 0.00919185 0.00613923 +O 3.66952155 0.81778632 2.49621219 0.00333509 -0.00919185 0.00613923 +O 6.11735108 4.24141423 3.86179260 -0.00333509 -0.00919185 -0.00613923 +O 0.18517356 1.95961642 8.14313935 -0.00732223 0.00708482 0.01205189 +O 3.13145563 5.38324433 0.05705114 0.00732223 0.00708482 -0.01205189 +O 6.36657735 4.88763940 -0.86404171 0.00732223 -0.00708482 -0.01205189 +O 3.42029528 1.46401149 7.22204650 -0.00732223 -0.00708482 0.01205189 +O 6.43173338 0.93857951 3.78726133 0.01131449 0.00727352 0.00088899 +O 3.35513925 4.36220742 2.57074346 -0.01131449 0.00727352 -0.00088899 +O 0.12001753 5.90867631 3.49183631 -0.01131449 -0.00727352 -0.00088899 +O 3.19661166 2.48504840 4.70835418 0.01131449 -0.00727352 0.00088899 +O 2.21773726 3.90534530 6.60403395 -0.02566561 0.01894666 0.00409744 +O 1.09889193 0.48171739 1.59615654 0.02566561 0.01894666 -0.00409744 +O 4.33401365 2.94191052 0.67506369 0.02566561 -0.01894666 -0.00409744 +O 5.45285898 6.36553843 5.68294110 -0.02566561 -0.01894666 0.00409744 +O 4.72632927 3.78619230 6.61860479 -0.01120265 0.01262606 0.00095471 +O 5.06054336 0.36256439 -0.26060000 0.01120265 0.01262606 -0.00095471 +O 1.82542164 3.06106352 0.66049285 0.01120265 -0.01262606 -0.00095471 +O 1.49120755 6.48469143 7.53969764 -0.01120265 -0.01262606 0.00095471 +Si 0.21007984 0.61936017 7.24834558 0.01656500 0.01603688 -0.01020965 +Si 3.10654935 4.04298808 0.95184491 -0.01656500 0.01603688 0.01020965 +Si 6.34167107 6.22789565 0.03075206 -0.01656500 -0.01603688 0.01020965 +Si 3.44520156 2.80426774 6.32725273 0.01656500 -0.01603688 -0.01020965 +Ho 1.77698494 0.84875433 3.79642138 0.00184514 -0.00591678 0.00227330 +Ho 1.53964425 4.27238224 4.40376911 -0.00184514 -0.00591678 -0.00227330 +Ho 4.77476597 5.99850149 3.48267626 -0.00184514 0.00591678 -0.00227330 +Ho 5.01210666 2.57487358 2.87532853 0.00184514 0.00591678 0.00227330 +Ho 0.39765698 4.37745215 7.84859123 -0.01067405 -0.00182202 -0.00472878 +Ho 2.91897221 0.95382424 0.35159926 0.01067405 -0.00182202 0.00472878 +Ho 6.15409393 2.46980367 -0.56949359 0.01067405 0.00182202 0.00472878 +Ho 3.63277870 5.89343158 6.92749838 -0.01067405 0.00182202 -0.00472878 +56 +Lattice="-5.52837787 -7.47558866 0.0 -5.52837787 7.47558866 0.0 0.0 -0.0 -16.90652957" Properties=species:S:1:pos:R:3:forces:R:3 energy=-293.29015894 dataset=MPtrj index=127 pbc="T T T" +Re -5.52837787 -5.22515614 -12.67989718 -0.00000000 -0.01820863 -0.00000000 +Re -5.52837787 5.22515614 -4.22663239 -0.00000000 0.01820863 -0.00000000 +C -1.94067491 -2.39492249 -15.97635446 0.02305898 0.01216843 -0.09666576 +C -9.11608083 2.39492249 -0.93017511 -0.02305898 -0.01216843 0.09666576 +C -9.11608083 2.39492249 -7.52308968 -0.02305898 -0.01216843 -0.09666576 +C -9.11608083 -2.39492249 -9.38343989 -0.02305898 0.01216843 0.09666576 +C -1.94067491 -2.39492249 -9.38343989 0.02305898 0.01216843 0.09666576 +C -1.94067491 2.39492249 -7.52308968 0.02305898 -0.01216843 -0.09666576 +C -1.94067491 2.39492249 -0.93017511 0.02305898 -0.01216843 0.09666576 +C -9.11608083 -2.39492249 -15.97635446 -0.02305898 0.01216843 -0.09666576 +S -4.21708390 0.21949420 -15.99938454 -0.05063337 0.00480253 -0.04066220 +S -6.83967184 -0.21949420 -0.90714503 0.05063337 -0.00480253 0.04066220 +S -6.83967184 -0.21949420 -7.54611975 0.05063337 -0.00480253 -0.04066220 +S -6.83967184 0.21949420 -9.36040982 0.05063337 0.00480253 0.04066220 +S -4.21708390 0.21949420 -9.36040982 -0.05063337 0.00480253 0.04066220 +S -4.21708390 -0.21949420 -7.54611975 -0.05063337 -0.00480253 -0.04066220 +S -4.21708390 -0.21949420 -0.90714503 -0.05063337 -0.00480253 0.04066220 +S -6.83967184 0.21949420 -15.99938454 0.05063337 0.00480253 -0.04066220 +N -9.26497082 2.25370092 -16.61819801 0.02533017 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2.50477821 -2.14842785 0.02431819 -0.01115393 -0.05259474 +N -8.92523393 -2.50477821 -14.75810172 -0.02431819 0.01115393 0.05259474 +Cl -5.52837787 -3.60773224 -14.30503311 -0.00000000 -0.04338233 0.01436603 +Cl -5.52837787 3.60773224 -2.60149646 -0.00000000 0.04338233 -0.01436603 +Cl -5.52837787 3.60773224 -5.85176832 -0.00000000 0.04338233 0.01436603 +Cl -5.52837787 -3.60773224 -11.05476125 -0.00000000 -0.04338233 -0.01436603 +Cl -5.52837787 -2.41192497 -6.83833736 -0.00000000 0.03875865 0.02224974 +Cl -5.52837787 2.41192497 -10.06819221 -0.00000000 -0.03875865 -0.02224974 +Cl -5.52837787 2.41192497 -15.29160214 -0.00000000 -0.03875865 0.02224974 +Cl -5.52837787 -2.41192497 -1.61492743 -0.00000000 0.03875865 -0.02224974 +Cl -5.52837787 -6.86327785 -14.29521396 -0.00000000 0.05171880 0.01962383 +Cl -5.52837787 6.86327785 -2.61131561 -0.00000000 -0.05171880 -0.01962383 +Cl -5.52837787 6.86327785 -5.84194918 -0.00000000 -0.05171880 0.01962383 +Cl -5.52837787 -6.86327785 -11.06458039 -0.00000000 0.05171880 -0.01962383 +Cl -8.76786981 2.25421958 -12.67989718 -0.07433143 0.00731042 -0.00000000 +Cl -2.28888593 -2.25421958 -4.22663239 0.07433143 -0.00731042 -0.00000000 +Cl -2.28888593 2.25421958 -12.67989718 0.07433143 0.00731042 -0.00000000 +Cl -8.76786981 -2.25421958 -4.22663239 -0.07433143 -0.00731042 -0.00000000 +O -5.52837787 0.13020995 -12.67989718 -0.00000000 -0.02656118 -0.00000000 +O -5.52837787 -0.13020995 -4.22663239 -0.00000000 0.02656118 -0.00000000 +O -4.42342751 -0.53711028 -12.67989718 -0.02857178 -0.00807339 -0.00000000 +O -6.63332823 0.53711028 -4.22663239 0.02857178 0.00807339 -0.00000000 +O -6.63332823 -0.53711028 -12.67989718 0.02857178 -0.00807339 -0.00000000 +O -4.42342751 0.53711028 -4.22663239 -0.02857178 0.00807339 -0.00000000 +42 +Lattice="-0.0 0.0 6.72023669 9.09617479 0.0 3.36011835 -0.0 9.33973252 3.36011835" Properties=species:S:1:pos:R:3:forces:R:3 energy=-265.7607792 dataset=MPtrj index=128 pbc="T T T" +Na 8.60396176 4.10578546 5.78121739 0.07045011 0.04470577 -0.02883249 +Na 0.49221303 5.23394706 5.78121738 -0.07045011 -0.04470577 -0.02883249 +Na 5.04030042 8.77565172 10.82139490 -0.07045011 0.04470577 -0.02883249 +Na 4.05587437 0.56408080 4.10115821 0.07045011 -0.04470577 -0.02883249 +Al 5.20523454 2.90207186 5.81233208 0.11625905 -0.09457778 0.09360682 +Al 3.89094025 6.43766066 5.81233208 -0.11625905 0.09457778 0.09360682 +Al 8.43902765 7.57193812 10.85250960 -0.11625905 -0.09457778 0.09360682 +Al 0.65714714 1.76779440 4.13227290 0.11625905 0.09457778 0.09360682 +Si 4.54808739 4.66986626 8.43168677 0.00000000 -0.00000000 -0.19957099 +Si 0.00000000 0.00000000 0.03139090 0.00000000 -0.00000000 -0.19957099 +Si 7.33234827 0.71186171 5.86228706 -0.26872593 0.03101352 0.00907870 +Si 1.76382652 8.62787081 5.86228706 0.26872593 -0.03101352 0.00907870 +Si 6.31191391 5.38172797 10.90246458 0.26872593 0.03101352 0.00907870 +Si 2.78426088 3.95800455 4.18222795 -0.26872593 -0.03101352 0.00907870 +O 4.95526301 3.40280247 7.48578775 -0.08548259 -0.04264897 0.03929659 +O 4.14091178 5.93693005 7.48578768 0.08548259 0.04264897 0.03929659 +O 8.68899917 8.07266873 12.52596520 0.08548259 -0.04264897 0.03929659 +O 0.40717562 1.26706379 5.80572857 -0.08548259 0.04264897 0.03929659 +O 5.78178394 1.23448083 5.77446654 -0.08010514 -0.06354348 -0.00581554 +O 3.31439085 8.10525169 5.77446647 0.08010514 0.06354348 -0.00581554 +O 7.86247825 5.90434709 10.81464406 0.08010514 -0.06354348 -0.00581554 +O 1.23369654 3.43538543 4.09440736 -0.08010514 0.06354348 -0.00581554 +O 6.34463977 4.02815537 5.08860123 -0.08136415 0.01072074 -0.00579029 +O 2.75153502 5.31157715 5.08860123 0.08136415 -0.01072074 -0.00579029 +O 7.29962242 8.69802163 10.12877875 0.08136415 0.01072074 -0.00579029 +O 1.79655237 0.64171089 3.40854205 -0.08136415 -0.01072074 -0.00579029 +O 8.29751473 1.85290627 6.51002527 0.05965963 -0.00410847 -0.03284815 +O 0.79866006 7.48682625 6.51002527 -0.05965963 0.00410847 -0.03284815 +O 5.34674746 6.52277253 4.82996610 -0.05965963 -0.00410847 -0.03284815 +O 3.74942733 2.81695999 4.82996610 0.05965963 0.00410847 -0.03284815 +O 7.81841893 0.40757136 4.31984073 -0.05623553 -0.06648525 0.11056550 +O 1.27775586 8.93216116 4.31984073 0.05623553 0.06648525 0.11056550 +O 5.82584326 5.07743762 9.36001825 0.05623553 -0.06648525 0.11056550 +O 3.27033153 4.26229490 9.36001831 -0.05623553 0.06648525 0.11056550 +O 5.80771249 1.50063901 8.99894194 -0.03420763 -0.05705470 0.01875330 +O 3.28846230 7.83909351 8.99894188 0.03420763 0.05705470 0.01875330 +O 7.83654969 6.17050527 7.31888277 0.03420763 -0.05705470 0.01875330 +O 1.25962510 3.16922725 7.31888270 -0.03420763 0.05705470 0.01875330 +O 7.31525574 2.69713067 9.16412745 -0.08664209 -0.03113728 -0.09822894 +O 1.78091905 6.64260185 9.16412744 0.08664209 0.03113728 -0.09822894 +O 6.32900644 7.36699693 7.48406821 0.08664209 -0.03113728 -0.09822894 +O 2.76716835 1.97273559 7.48406827 -0.08664209 0.03113728 -0.09822894 +46 +Lattice="3.768197 8.494398 0.0 -3.768197 8.494398 0.0 0.0 5.524225 8.024306" Properties=species:S:1:pos:R:3:forces:R:3 energy=-319.34063309 dataset=MPtrj index=129 pbc="T T T" +Mg -0.64518692 3.48785545 0.86083952 -0.04319987 -0.03219401 0.06352211 +Mg -0.64518692 16.26305305 3.15131348 -0.04319987 0.03219401 -0.06352211 +Mg 0.64518692 6.24996795 4.87299252 0.04319987 -0.03219401 0.06352211 +Mg -0.85837267 12.63756675 6.01822950 0.07697407 -0.00000000 0.00000000 +Mg 0.64518692 19.02516555 7.16346648 0.04319987 0.03219401 -0.06352211 +Mg 0.85837267 9.87545425 2.00607650 -0.07697407 -0.00000000 0.00000000 +Co 2.16730865 12.63756675 6.01822950 0.46295776 0.00000000 0.00000000 +Co -2.16730865 9.87545425 2.00607650 -0.46295776 -0.00000000 0.00000000 +Co 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 +Co 0.00000000 2.76211250 4.01215300 0.00000000 -0.00000000 0.00000000 +Si 1.70714397 9.26934236 5.67638604 0.04113056 0.03503815 -0.05191250 +Si -1.70714397 6.50722986 1.66423304 -0.04113056 0.03503815 -0.05191250 +Si 1.08032701 7.05406172 0.83756101 -0.18189144 0.00982942 -0.14191731 +Si -1.08032701 9.81617422 4.84971401 0.18189144 0.00982942 -0.14191731 +Si 1.70714397 16.00579114 6.36007296 0.04113056 -0.03503815 0.05191250 +Si -1.08032701 15.45895928 7.18674499 0.18189144 -0.00982942 0.14191731 +Si 1.08032701 12.69684678 3.17459199 -0.18189144 -0.00982942 0.14191731 +Si -1.70714397 13.24367864 2.34791996 -0.04113056 -0.03503815 0.05191250 +O 2.01922981 11.48288314 2.58151553 0.04989116 -0.12050096 0.02381980 +O 0.30799358 18.12236782 3.32666061 0.16324549 -0.08536470 -0.16994754 +O -0.68838553 9.74977627 0.73155993 0.06712024 0.02489712 -0.07925420 +O -0.30799358 20.88448032 7.33881361 -0.16324549 -0.08536470 -0.16994754 +O -2.83728277 12.05535650 2.41203416 -0.02640193 -0.01231122 0.08480910 +O -1.70830834 8.30246424 4.95977539 -0.01411525 -0.07208273 0.03702370 +O 0.68838553 12.51188877 4.74371293 -0.06712024 0.02489712 -0.07925420 +O -2.83728277 7.69555200 1.60011884 -0.02640193 0.01231122 -0.08480910 +O 1.70830834 14.21055676 3.06453061 0.01411525 0.07208273 -0.03702370 +O -0.20217507 12.62132834 2.12988352 -0.04170076 -0.05844012 0.06588720 +O -0.30799358 4.39065318 4.69764539 -0.16324549 0.08536470 0.16994754 +O 2.83728277 10.45766450 5.61227184 0.02640193 0.01231122 -0.08480910 +O -1.70830834 16.97266926 7.07668361 -0.01411525 0.07208273 -0.03702370 +O -2.01922981 14.24499564 6.59366853 -0.04989116 -0.12050096 0.02381980 +O 0.20217507 15.38344084 6.14203652 0.04170076 -0.05844012 0.06588720 +O 2.83728277 14.81746900 6.42418716 0.02640193 -0.01231122 0.08480910 +O 1.62587150 17.06228788 7.58251178 0.02956678 0.06820384 0.04793353 +O 0.20217507 9.89169266 5.89442248 0.04170076 0.05844012 -0.06588720 +O 1.62587150 8.21284562 4.45394722 0.02956678 -0.06820384 -0.04793353 +O -0.20217507 7.12958016 1.88226948 -0.04170076 0.05844012 -0.06588720 +O 1.70830834 5.54035174 0.94762239 0.01411525 -0.07208273 0.03702370 +O 0.30799358 1.62854068 0.68549239 0.16324549 0.08536470 0.16994754 +O -1.62587150 14.30017538 3.57035878 -0.02956678 0.06820384 0.04793353 +O 0.68838553 12.76324473 7.29274607 -0.06712024 -0.02489712 0.07925420 +O -1.62587150 5.45073312 0.44179422 -0.02956678 -0.06820384 -0.04793353 +O -0.68838553 10.00113223 3.28059307 0.06712024 -0.02489712 0.07925420 +O 2.01922981 8.26802536 1.43063747 0.04989116 0.12050096 -0.02381980 +O -2.01922981 11.03013786 5.44279047 -0.04989116 0.12050096 -0.02381980 +28 +Lattice="-4.67178204 -8.39931315 2.36115914 -4.67178204 8.39931315 2.36115914 -0.17518366 -0.0 -9.76982434" Properties=species:S:1:pos:R:3:forces:R:3 energy=-137.3824357 dataset=MPtrj index=130 pbc="T T T" +Nb -5.89755861 0.00000000 -5.60375023 -0.07548924 -0.00000000 -0.01389649 +Nb -3.62118913 0.00000000 0.55624417 0.07548924 0.00000000 0.01389649 +Nb -3.58107506 -1.47058123 -6.66249854 0.01540935 0.02067237 -0.01454571 +Nb -5.93767268 1.47058123 1.61499248 -0.01540935 -0.02067237 0.01454571 +Nb -5.93767268 -1.47058123 1.61499248 -0.01540935 0.02067237 0.01454571 +Nb -3.58107506 1.47058123 -6.66249854 0.01540935 -0.02067237 -0.01454571 +Tl -3.75634675 -5.70212932 -4.71899270 -0.00144938 -0.02072049 0.00688039 +Tl -5.76240099 5.70212932 -0.32851336 0.00144938 0.02072049 -0.00688039 +Tl -5.76240099 -5.70212932 -0.32851336 0.00144938 -0.02072049 -0.00688039 +Tl -3.75634675 5.70212932 -4.71899270 -0.00144938 0.02072049 0.00688039 +Cl -4.67178204 -3.47766539 2.36115914 0.00000000 0.03349930 -0.00000000 +Cl -4.67178204 3.47766539 2.36115914 -0.00000000 -0.03349930 -0.00000000 +Cl -6.62701013 5.06847086 -3.34195792 0.00936170 0.02404621 0.01367142 +Cl -2.89173761 -5.06847086 -1.70554814 -0.00936170 -0.02404621 -0.01367142 +Cl -2.89173761 5.06847086 -1.70554814 -0.00936170 0.02404621 -0.01367142 +Cl -6.62701013 -5.06847086 -3.34195792 0.00936170 -0.02404621 0.01367142 +Cl -2.12105961 -1.74582353 -8.64930655 0.02537253 0.01764745 0.00967071 +Cl -7.39768813 1.74582353 3.60180049 -0.02537253 -0.01764745 -0.00967071 +Cl -7.39768813 -1.74582353 3.60180049 -0.02537253 0.01764745 -0.00967071 +Cl -2.12105961 1.74582353 -8.64930655 0.02537253 -0.01764745 0.00967071 +Cl -7.22635838 0.00000000 -3.36098424 -0.01819945 -0.00000000 -0.01205270 +Cl -2.29238936 0.00000000 -1.68652182 0.01819945 -0.00000000 0.01205270 +Cl -7.66364796 0.00000000 0.59874694 -0.06297253 -0.00000000 0.01671072 +Cl -1.85509978 0.00000000 -5.64625300 0.06297253 0.00000000 -0.01671072 +Cl -4.59436483 -1.74510035 -4.42386230 0.00363394 0.00748847 -0.00268406 +Cl -4.92438291 1.74510035 -0.62364376 -0.00363394 -0.00748847 0.00268406 +Cl -4.92438291 -1.74510035 -0.62364376 -0.00363394 0.00748847 0.00268406 +Cl -4.59436483 1.74510035 -4.42386230 0.00363394 -0.00748847 -0.00268406 +39 +Lattice="7.69049672 0.0 0.0 0.0 7.59127409 0.0 0.0 0.0 7.63755339" Properties=species:S:1:pos:R:3:forces:R:3 energy=-270.42786052 dataset=MPtrj index=131 pbc="T T T" +Ca 2.02956000 2.04616720 1.94564274 -0.30467999 -0.37998451 -0.10317627 +Ca 1.94782294 1.96187233 5.68268288 0.07476531 -0.02023046 -0.03432714 +Ca 2.02956000 5.54510689 1.94564274 -0.30467999 0.37998451 -0.10317627 +Ca 1.94782294 5.62940176 5.68268288 0.07476531 0.02023046 -0.03432714 +Ca 5.66093672 2.04616720 1.94564274 0.30467999 -0.37998451 -0.10317627 +Ca 5.74267378 1.96187233 5.68268288 -0.07476531 -0.02023046 -0.03432714 +Ca 5.66093672 5.54510689 1.94564274 0.30467999 0.37998451 -0.10317627 +Ca 5.74267378 5.62940176 5.68268288 -0.07476531 0.02023046 -0.03432714 +Mn 0.00000000 0.00000000 3.83268086 -0.00000000 0.00000000 -0.29917590 +Mn 0.00000000 3.79563704 0.01400628 -0.00000000 0.00000000 0.06961113 +Mn 0.00000000 3.79563704 3.78671791 -0.00000000 -0.00000000 0.00876076 +Mn 3.84524836 0.00000000 3.78359652 -0.00000000 -0.00000000 0.03733252 +Mn 3.84524836 3.79563704 -0.02084128 -0.00000000 0.00000000 0.14406143 +Mn 3.84524836 3.79563704 3.83476278 -0.00000000 0.00000000 -0.15923440 +Cr 0.00000000 0.00000000 -0.07766323 -0.00000000 -0.00000000 0.10367737 +Cr 3.84524836 0.00000000 0.01619115 -0.00000000 -0.00000000 0.18653677 +O 0.00000000 0.00000000 5.73688682 -0.00000000 -0.00000000 0.80039847 +O 0.00000000 3.79563704 1.90752585 -0.00000000 -0.00000000 0.04657671 +O 0.00000000 3.79563704 5.73170428 -0.00000000 -0.00000000 -0.06518205 +O 3.84524836 0.00000000 1.89779561 -0.00000000 -0.00000000 -0.05268358 +O 3.84524836 0.00000000 5.73674278 -0.00000000 -0.00000000 0.01007328 +O 3.84524836 3.79563704 1.90254899 -0.00000000 0.00000000 0.05717558 +O 3.84524836 3.79563704 5.73209388 -0.00000000 0.00000000 -0.08390877 +O 1.86792268 0.00000000 0.18122578 -0.22166728 0.00000000 0.01776040 +O 1.91855145 0.00000000 3.67226940 -0.11528191 -0.00000000 -0.09538828 +O 1.92599700 3.79563704 0.00264091 0.01020611 0.00000000 -0.09072143 +O 1.92710043 3.79563704 3.81623912 -0.00086085 0.00000000 0.10005499 +O 5.82257404 0.00000000 0.18122578 0.22166728 -0.00000000 0.01776040 +O 5.77194527 0.00000000 3.67226940 0.11528191 -0.00000000 -0.09538828 +O 5.76449972 3.79563704 0.00264091 -0.01020611 0.00000000 -0.09072143 +O 5.76339629 3.79563704 3.81623912 0.00086085 0.00000000 0.10005499 +O 0.00000000 1.86124012 0.19365421 -0.00000000 -0.24859214 0.09576602 +O 0.00000000 1.88525269 3.66091969 -0.00000000 -0.05804281 -0.13769916 +O 0.00000000 5.73003397 0.19365421 -0.00000000 0.24859214 0.09576602 +O 0.00000000 5.70602140 3.66091969 -0.00000000 0.05804281 -0.13769916 +O 3.84524836 1.88851587 0.00205122 -0.00000000 0.04975134 -0.09158027 +O 3.84524836 1.89366359 3.81515321 -0.00000000 0.09722867 0.07480491 +O 3.84524836 5.70275822 0.00205122 -0.00000000 -0.04975134 -0.09158027 +O 3.84524836 5.69761050 3.81515321 -0.00000000 -0.09722867 0.07480491 4 -Lattice="3.2107573137 -0.3039226924 1.56376671 0.808428023 3.4326170094 3.1279514862 -0.24934086130000002 0.3898417386 4.6881928952" Properties=species:S:1:pos:R:3 material_id=wbm-3-75410 energy=-27.607 dataset=MatBench pbc="T T T" -V 1.88500176 1.75925437 4.68965255 -V 3.21065144 -0.30389864 1.56395024 -Cu 0.94318490 0.87927668 2.34409019 -Pd 2.82669500 2.63924425 7.03593728 -6 -Lattice="4.2344301859 1.86562e-05 1.6904e-05 8.4722e-06 4.3780620516 -2.5284806531 2.33064e-05 0.0003370784 5.0565716469" Properties=species:S:1:pos:R:3 material_id=wbm-3-19941 energy=-32.284 dataset=MatBench pbc="T T T" -Nd -0.00508799 -0.00045153 0.00349561 -Cu 2.11806987 2.18735347 1.26133312 -Cu 2.11806232 2.19030517 -1.26532262 -Cu 2.11812407 0.00138804 2.52460512 -Pt 0.00157370 2.92037622 0.00072143 -Pt 0.00096687 1.45785488 2.53137468 +Lattice="3.21064595 -0.0 0.0 -0.0 3.21064595 0.0 -0.0 -0.0 5.83269982" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.75373321 dataset=MPtrj index=132 pbc="T T T" +Ti 0.00000000 0.00000000 2.91634991 0.00000000 0.00000000 0.00000000 +Ni 1.60532297 1.60532297 1.65910137 -0.00000000 -0.00000000 0.04062092 +Ni 1.60532297 1.60532297 4.17359845 0.00000000 0.00000000 -0.04062092 +Sn 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 12 -Lattice="4.3208552148 0.0005294785000000001 -0.0024091436 -2.1599689916 3.7424351335 0.0015804829000000001 -0.0080336613 0.0014117731 12.9459837667" Properties=species:S:1:pos:R:3 material_id=wbm-3-29942 energy=-73.626 dataset=MatBench pbc="T T T" -Pr -0.00185610 0.00055257 3.24050835 -Pr -0.00507604 0.00162077 9.71376715 -Ge 2.15603494 1.24739895 5.18018338 -Ge -0.00448963 2.49763981 7.77502010 -Ge -0.00582582 2.49916995 11.65518716 -Ge 2.15941940 1.24820949 1.30026161 -Pt -0.00469298 -0.00151496 6.46644050 -Pt 0.00175282 -0.00144538 -0.00601154 -Pt 2.15563182 1.24861573 7.88088970 -Pt -0.00074153 2.49533809 1.41010417 -Pt 2.15441816 1.25013900 11.52730785 -Pt -0.00521529 2.49389919 5.05593762 -4 -Lattice="3.5568104453 0.0002967636 1.7477523269000002 0.8614915517 3.4498436685 2.7402598062 0.002397988 -0.0032081834 4.4880775379" Properties=species:S:1:pos:R:3 material_id=wbm-4-37821 energy=-30.343 dataset=MatBench pbc="T T T" -Ti 3.31478180 2.58491225 6.73077482 -Ge 1.10401807 0.86258841 2.24471742 -Rh 3.55772654 0.00019321 1.74827577 -Rh 2.21130081 1.72303922 4.48811901 -11 -Lattice="5.9364330949 -0.0008293267 -3.3910025188 -1.9391147558 5.6109592078 -3.3897670087 0.0334586871 0.0484798657 6.9472774757" Properties=species:S:1:pos:R:3 material_id=wbm-2-41567 energy=-57.642 dataset=MatBench pbc="T T T" -Tm -0.01046416 0.01288798 -0.00230456 -In 1.38160422 5.05303200 -1.89000716 -In 4.32674174 2.95870542 -1.88827083 -In 0.42832364 0.59864920 3.32718188 -In 2.97063532 -0.00058013 -1.69305221 -In 1.92473904 2.70297914 0.78752489 -In -0.96851025 2.81103451 -1.69680083 -Ru 2.99503659 1.54218798 3.03941011 -Ru 1.65577347 2.32022420 -1.79125760 -Ru 0.48529892 3.32905136 3.03774085 -Ru 2.93258883 4.11133237 -3.95450360 -8 -Lattice="4.5814403685 -0.0007004144 -0.00040287790000000003 -0.0009897766000000001 6.477582202 0.0006501773 -0.0004028518 0.0004600499 4.5844570933" Properties=species:S:1:pos:R:3 material_id=wbm-5-18239 energy=-54.684 dataset=MatBench pbc="T T T" -Er 1.14593730 4.04875201 -0.00173474 -Er 3.43459687 2.42770585 -0.00021718 -Er 3.43695094 0.80984065 2.28996730 -Er 1.14318037 5.66707746 2.29253790 -Ru 1.14392037 0.80680539 -0.00024806 -Ru 3.43644660 5.67050024 0.00269454 -Ru 3.43394426 4.04547638 2.29210418 -Ru 1.14601995 2.43228926 2.29479943 +Lattice="5.35702812 0.0 -2.63951391 -1.38326311 5.30455958 -2.80740304 0.0 0.0 6.75593787" Properties=species:S:1:pos:R:3:forces:R:3 energy=-45.13227559 dataset=MPtrj index=133 pbc="T T T" +O 2.13318194 4.35716524 -2.42653630 -0.02695187 -0.20574202 -0.05470019 +O 0.03868157 2.11758018 0.07850622 -0.09262830 0.04611503 -0.18799386 +O 3.93508344 3.18697940 1.23051470 0.09262830 -0.04611503 0.18799386 +O 1.84058307 0.94739434 3.73555722 0.02695187 0.20574202 0.05470019 +Na 3.32613954 2.65227979 -3.38333695 0.00000000 0.00000000 0.00000000 +Na 0.64762548 2.65227979 -2.06358000 0.00000000 0.00000000 0.00000000 +Ag -0.69163155 2.65227979 1.97426742 0.00000000 0.00000000 0.00000000 +Ag 2.67851406 0.00000000 2.05821198 0.00000000 0.00000000 0.00000000 +Ag 1.98688251 2.65227979 0.65451046 0.00000000 0.00000000 0.00000000 +Ag 2.67851406 0.00000000 -1.31975695 0.00000000 0.00000000 0.00000000 +Ag 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 0.00000000 0.00000000 3.37796894 0.00000000 0.00000000 0.00000000 +20 +Lattice="5.98523358 -0.00283516 -2.11847166 -2.99363612 5.18521951 -2.11440776 -0.0023635 0.00088594 6.34873438" Properties=species:S:1:pos:R:3:forces:R:3 energy=-111.48411026 dataset=MPtrj index=134 pbc="T T T" +Y 0.00003743 -0.00001514 0.00011060 0.00052835 -0.00697263 0.00540641 +Cu 2.99260081 -0.00136926 -1.05927804 -0.00072335 0.00348175 -0.00230330 +Cu -0.00119637 0.00045936 3.17439585 0.00187577 0.00212936 0.00108263 +Cu -1.49679737 2.59258585 -1.05721688 0.00260528 -0.00083910 0.00037577 +Cu 1.49461235 2.59165925 1.05789157 -0.00153947 0.00102166 -0.00341287 +Cu -0.00220649 5.18419270 0.00076878 0.00137396 0.00062429 0.00007199 +Cu 1.49341574 2.59205655 4.23226539 -0.00229482 0.00032270 -0.00103753 +Cu -1.49799103 2.59309554 2.11714801 0.00199649 0.00127010 -0.00041030 +O 4.06323051 1.58377867 -1.53473424 -0.05215347 -0.01340479 -0.05452709 +O -1.07400689 3.59951411 3.65054926 0.05221990 0.01314971 0.05125033 +O 2.89970736 3.59698100 0.10907300 -0.08082872 0.02590604 -0.03530358 +O 0.41155572 2.45696940 -0.58341749 -0.02775777 0.03921444 0.07942835 +O 2.33257372 0.87038146 0.58071411 0.00673156 0.07402535 -0.01891947 +O -1.66668251 4.31265223 -0.11048268 -0.05683247 -0.04162827 0.04600772 +O 1.57262803 4.46928169 -2.22680888 0.00428010 0.06310276 0.04862212 +O 0.65660196 4.31282737 1.53518071 -0.01115441 -0.07597216 0.01850996 +O 0.08949224 1.58631190 2.00677438 0.08000077 -0.02484006 0.03543951 +O 2.57769419 2.72632312 2.69924214 0.02525116 -0.03730748 -0.07400392 +O 4.65596553 0.87059109 2.22639423 0.06078444 0.04410275 -0.04502072 +O 1.41661918 0.71400124 4.34259637 -0.00436330 -0.06738643 -0.05125601 6 -Lattice="4.7772364006 0.1204917893 2.4741007922 1.557209375 4.5189782777000005 2.4732930553 0.1653981703 0.1201849318 5.3777135424" Properties=species:S:1:pos:R:3 material_id=wbm-3-61520 energy=-32.088 dataset=MatBench pbc="T T T" -Yb 4.01731182 2.94442367 6.38597795 -Yb 2.47600456 1.81479321 3.93610896 -Rh 0.08719986 0.06146493 2.69194765 -Rh 0.78376960 2.26022215 1.23684685 -Rh 2.38849081 0.05658543 1.23376477 -Pb -0.00301072 0.00199311 0.00301491 -12 -Lattice="4.558366629 -0.00028975050000000003 -1.8671873951 -0.7648081102000001 4.4931170728 -1.8668345097999999 -0.014444460400000001 -0.0165434019 6.4620706842" Properties=species:S:1:pos:R:3 material_id=wbm-1-41307 energy=-96.791 dataset=MatBench pbc="T T T" -Y 1.60252373 0.55031622 3.91302891 -Y 2.17755843 3.92787007 -1.18430807 -Si 3.50004325 2.79532612 2.04795317 -Si 0.27821614 1.68199719 0.68099666 -O 1.01871446 1.95007504 -0.76608700 -O 2.38468053 3.56911545 1.11458327 -O 4.02072314 1.31965052 1.53354750 -O 3.50743461 0.70815428 -1.18437173 -O 0.27365949 3.76469045 3.90979227 -O -0.24449014 3.15757124 1.19305489 -O 1.39285338 0.90754297 1.61425606 -O 2.76276727 2.52539395 3.49584671 -4 -Lattice="4.0173640799 0.000137482 2.3200560816999998 1.3396853073 3.7865990955 2.3193037718 0.0009589458000000001 -0.0002432968 4.6384511938" Properties=species:S:1:pos:R:3 material_id=wbm-1-61662 energy=-25.502 dataset=MatBench pbc="T T T" -Zr 4.01859200 2.84038135 6.95762812 -Sb 1.33924582 0.94655160 2.31983074 -Pd 0.00008859 0.00003158 -0.00090582 -Pd 2.67910751 1.89276782 4.64016353 -5 -Lattice="4.0378912756 0.0024843684 -1.6115116206 -0.6444975940000001 3.9915215113 -1.616770914 -0.1500571801 -0.18413559540000002 5.475460419" Properties=species:S:1:pos:R:3 material_id=wbm-2-19720 energy=-30.807 dataset=MatBench pbc="T T T" -In 0.00622937 -0.00000430 0.00083909 -Ge 2.10297658 2.47506493 -0.59544651 -Ge 1.13771578 1.33555440 2.84300300 -Ru 0.44947722 2.90345524 1.12567559 -Ru 2.79027404 0.90567028 1.12028459 -4 -Lattice="3.7716273856 0.0007689876 2.1756955568 1.2575214263 3.5552176341 2.176411414 -0.0007858494000000001 0.0003201511 4.3527528924" Properties=species:S:1:pos:R:3 material_id=wbm-1-26312 energy=-27.188 dataset=MatBench pbc="T T T" -Li 1.25554860 0.88971333 2.17544207 -Sb 3.77085936 2.66750062 6.52965701 -Os 0.00053388 0.00012133 0.00052032 -Os 2.51562273 1.77711777 4.35167040 -11 -Lattice="3.5700642993000002 0.0007191546 -0.6409923168 -0.5079392119 7.0778365622 -2.8350699889 -0.0534488905 -0.1143005847 9.9585252839" Properties=species:S:1:pos:R:3 material_id=wbm-2-7198 energy=-58.738 dataset=MatBench pbc="T T T" -Lu -0.14319419 2.10645407 -0.84649489 -Lu 0.98776524 2.29881857 5.50616077 -Lu 3.16443931 4.85315024 7.32401372 -Lu 2.01667255 4.66195557 0.96833269 -C 1.64539291 3.79847972 -1.10874602 -C 1.36342623 3.16114711 7.59072866 -Br 0.36957064 2.71082064 2.07089568 -Br 0.08850694 6.60852029 0.49937398 -Br 2.91479398 0.35269950 5.98039665 -Br 2.63458887 4.25919088 4.41906456 -Br 1.78645068 0.01039861 -0.31190708 -10 -Lattice="5.685561398 0.0769985735 2.420094831 2.917251769 6.3232418505 1.2580471242 0.9977437036000001 0.033879772600000004 7.0075625434" Properties=species:S:1:pos:R:3 material_id=wbm-3-64208 energy=-39.318 dataset=MatBench pbc="T T T" -Rb 6.44446095 2.02693105 7.67787774 -Rb 3.16954032 4.41173680 2.99461870 -Cu 3.09475270 0.00732213 2.96111976 -Cu 6.50014817 6.42211049 7.72555235 -S 5.32274898 5.32669736 6.14516213 -S 1.88019740 1.06637335 1.38592349 -S 4.27717824 1.09870140 4.53910237 -S 7.71626230 5.37296529 9.30181690 -S 3.68595777 4.06686328 6.50644346 -S 5.91156977 2.37089472 4.19118920 -5 -Lattice="3.3945850107 0.0029384797 -1.1032441642 -0.35270010960000003 3.3699739066 -1.0992472484 0.2788962609 0.3167172303 6.6585840331" Properties=species:S:1:pos:R:3 material_id=wbm-1-4159 energy=-33.875 dataset=MatBench pbc="T T T" -Ba -0.00049482 -0.00077460 -0.00012772 -Cr 0.72295441 2.68598304 2.22676369 -Cr 2.59790206 1.00432510 2.22796438 -B 2.11876050 2.35332908 0.74730862 -B 1.20244015 1.33639664 3.71027631 -12 -Lattice="4.9980795163 0.1662220012 -1.8394414727 -1.9859822789 4.5911971049 -1.8385723024 0.0916478751 0.14571547640000002 6.4095447604" Properties=species:S:1:pos:R:3 material_id=wbm-1-4821 energy=-63.069 dataset=MatBench pbc="T T T" -Al -0.79718764 3.07815295 0.16014974 -Al 1.41927514 1.77418444 3.36427321 -Al 1.72851053 3.19754811 -0.68701262 -Al 0.45236201 4.11056917 2.51770589 -B -1.64310204 4.44767377 1.74911117 -B 2.92761386 1.44977326 -1.45782780 -B 1.04603186 2.34663415 1.23328311 -B -0.02914269 3.13082877 4.43723437 -Pd 4.63954890 0.93838536 -0.09487319 -Pd 1.93830898 0.53222676 0.24358115 -Pd 4.15440326 1.35157118 3.11180801 -Pd 2.95211943 3.32387379 1.60872278 -12 -Lattice="5.4895947186 0.0004420214 3.7030800000000005e-05 0.0005176541 6.6692303167 -2.0307413954 4.70109e-05 0.0549289487 6.9708655693" Properties=species:S:1:pos:R:3 material_id=wbm-2-31519 energy=-46.429 dataset=MatBench pbc="T T T" -Ba 1.37333300 2.33746476 1.71459681 -Ba 4.11878842 4.38681254 3.21914574 -In 4.11745974 3.19868038 -0.36539887 -In 4.11729084 0.61051955 3.15945093 -In 1.37270494 3.52621755 5.30538014 -In 4.11711350 0.43539900 0.32185631 -In 1.37305566 6.28523936 4.61958270 -In 1.37333338 6.12137740 1.77931371 -Ni 2.74351733 5.37098707 -0.26292425 -Ni -0.00064595 5.37125482 -0.26273199 -Ni 0.00048574 1.35101542 5.20678959 -Ni 2.74492494 1.35219788 5.20586936 -4 -Lattice="3.8830680596000002 -0.00040946200000000003 2.2410616331 1.2940016222000001 3.6598443222 2.2410068313 -2.4472100000000002e-05 -8.443280000000001e-05 4.4821656618" Properties=species:S:1:pos:R:3 material_id=wbm-4-18291 energy=-12.941 dataset=MatBench pbc="T T T" -Li 3.88274866 2.74422166 6.72321176 -Tl -0.00068092 0.00058015 -0.00039413 -Cd 2.58797674 1.83020316 4.48066511 -Fe 1.29552333 0.91402066 2.24286844 -10 -Lattice="5.3674205652 -0.0008883960000000001 3.0992931244 1.7885696143 5.0599870473 3.0988306462 0.0004144759 -0.0002733367 6.1978683545" Properties=species:S:1:pos:R:3 material_id=wbm-4-16058 energy=-26.483 dataset=MatBench pbc="T T T" -Cs 1.78746345 1.26529328 3.10084320 -Cs 5.36688285 3.79363120 9.29851315 -Rb -0.00058341 -0.00591218 0.00041965 -Cu 3.57819727 2.53218115 6.19666299 -H 2.92563572 3.45679427 7.33154859 -H 4.23437465 1.60502132 7.33170522 -H 2.92458149 3.45826762 5.06260257 -H 2.26794287 1.60269004 6.19848315 -H 4.88450440 3.45261588 6.19766354 -H 4.23482168 1.60413134 5.06352250 -5 -Lattice="3.4667071958 0.0006504604 -1.8780465899 0.00031855210000000003 4.0858879628 -0.0007971090000000001 -0.07432136290000001 -0.0008584499 4.0089987876" Properties=species:S:1:pos:R:3 material_id=wbm-1-31250 energy=-42.743 dataset=MatBench pbc="T T T" -Dy 0.52922409 2.04478336 0.98309696 -Tc 1.60225889 -0.00139369 2.95553949 -N 2.01080775 -0.00119068 0.96385423 -N 3.17208231 0.00137927 0.33377154 -N 1.61226581 2.04120543 2.98769035 -8 -Lattice="4.089189527 0.0089534766 -0.0001102615 -2.050612147 5.6448255729 -0.000964608 -0.0002420772 -0.001340145 7.0510836415" Properties=species:S:1:pos:R:3 material_id=wbm-2-13947 energy=-26.599 dataset=MatBench pbc="T T T" -Sr 0.00053211 0.58727403 5.28785124 -Sr 2.03653051 5.06470083 1.76094927 -Ga -0.00382296 3.74802892 6.63704857 -Ga 2.04329946 1.90282101 0.41325879 -Ga 2.04271025 1.90157123 3.11213763 -Ga -0.00484841 3.75205338 3.93789626 -Cu 2.04200001 3.13541122 5.28779612 -Cu -0.00305974 2.51789496 1.76309720 -9 -Lattice="4.4576561672 -0.0009859194 0.0005025006 -0.0018779518000000002 6.0279312423 -3.4828306535999998 0.0008462095000000001 -0.0025450141 6.9600395791" Properties=species:S:1:pos:R:3 material_id=wbm-2-12551 energy=-42.818 dataset=MatBench pbc="T T T" -La 0.00055425 3.45475657 1.99250859 -La 0.00108156 2.57621638 -1.48740420 -La 0.00031962 0.00165476 2.97053225 -Cr 2.22329747 2.00641086 3.48183748 -Cr 2.22407740 4.01791072 -0.00195526 -Cr 0.00086889 6.01895078 3.47707060 -Cd 2.23029932 1.42060579 0.82015965 -Cd 2.22919366 4.60421024 -2.66117063 -Cd 2.23032128 -0.00146130 5.31861427 -10 -Lattice="6.6700140131 2.37174e-05 2.5481468124999997 3.3351077242000002 6.2180544514000005 1.2746003729 0.1161028587 -0.0005834402 8.0128814555" Properties=species:S:1:pos:R:3 material_id=wbm-3-63650 energy=-51.839 dataset=MatBench pbc="T T T" -Hf 6.78517583 1.64944362 10.55885321 -Hf 3.33391224 4.56709528 1.27611286 -S 0.90638593 -0.00604480 6.22345695 -S 9.21801887 6.22270776 5.61127925 -S 8.06324727 6.21455967 3.84539660 -S 2.05808245 0.00132929 7.99117600 -I 5.22071849 2.54096144 8.13712086 -I 1.56732940 2.53615154 2.42316685 -I 4.90190708 3.67847646 3.69963789 -I 8.55135192 3.68279344 9.41194535 -12 -Lattice="4.5629711394 -0.0006595291 -1.9721738688000001 -0.8407205276 4.482229682 -1.9674791328999999 -0.0374564088 -0.0451651131 6.1893251512" Properties=species:S:1:pos:R:3 material_id=wbm-4-17916 energy=-62.419 dataset=MatBench pbc="T T T" -Li 0.49418243 3.34160401 1.13162630 -Li 1.82308612 2.19512668 4.21489972 -Ca 0.00001276 0.00107401 0.00014774 -Cr 3.19235949 1.09690678 1.12142454 -F 1.90564946 4.55958018 0.73191444 -F 0.28167095 1.11666052 4.28497241 -F -0.93793424 4.34352187 0.36932250 -F 1.41494213 1.72563476 0.71629193 -F -0.41781206 2.72665417 2.68843383 -F 3.11974904 1.35558705 -0.89330871 -F 2.67962716 2.44427972 2.55913308 -F 1.28867183 3.95413705 -1.45244361 -8 -Lattice="3.9378314372 0.0004145096 -0.0003385045 0.00059654 4.5990509916 -1.9201740005999999 -0.0004990936 0.0432100601 6.5736577793" Properties=species:S:1:pos:R:3 material_id=wbm-1-16849 energy=-55.686 dataset=MatBench pbc="T T T" -La 0.98494683 1.00603641 2.41442406 -La 2.95363720 3.63476615 2.24609265 -Fe 0.98383567 3.42987356 4.50281573 -Fe 2.95409724 1.21815519 0.15274627 -Fe 0.98539984 0.79115221 5.59615976 -Fe 2.95437900 3.85354451 -0.95313545 -Co 0.98193570 2.74385203 0.11282849 -Co 2.95348405 1.89332224 4.54064956 +Lattice="4.02833339 0.0 0.0 0.0 4.02833339 0.0 -0.0 -0.0 6.52296874" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.69291435 dataset=MPtrj index=135 pbc="T T T" +Mg 3.02125004 1.00708335 0.00000000 -0.00000000 0.00000000 0.00000000 +Mg 1.00708335 3.02125004 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 3.02125004 3.02125004 1.87140875 0.00000000 0.00000000 -1.34864473 +Cu 1.00708335 1.00708335 4.65155999 -0.00000000 -0.00000000 1.34864473 +Ge 3.02125004 3.02125004 4.08830132 -0.00000000 -0.00000000 2.03303380 +Ge 1.00708335 1.00708335 2.43466742 0.00000000 0.00000000 -2.03303380 +76 +Lattice="10.02125239 0.0 -0.65681634 -2.96311915 13.68034298 -0.45887849 0.0 0.0 32.02674199" Properties=species:S:1:pos:R:3:forces:R:3 energy=-537.2574515 stress="0.010928833789408893 -0.0003711801197692274 -0.0004369642153749745 -0.0003711801197692274 0.010625296149621608 -0.00016999666357882736 -0.0004369642153749745 -0.00016999666357882736 0.008490020677750237" free_energy=-537.2574515 dataset=OC2020 index=0 pbc="T T T" +Hf 2.52156311 0.10857418 16.09709916 0.00161371 -0.01044459 0.02493809 +Hf 0.02044392 5.93458340 18.89794250 0.03976369 0.09095396 0.06519029 +Hf 3.77887247 3.00063754 17.33551473 0.06618960 -0.03195811 0.07034135 +Hf 0.74750253 4.99441100 11.40488067 0.00405948 -0.90078552 2.10015698 +Hf -0.23385232 4.01724352 14.56601587 -0.00751392 -0.13266989 -0.41046028 +Hf 3.50291799 1.08574152 12.93596365 0.12720956 0.25565343 0.56349128 +Hf 1.04000353 6.94874567 15.86765992 0.11448938 0.06777456 -0.05590417 +Hf -1.41816860 12.77400548 18.67236012 -0.07038987 0.05589140 0.00641640 +Hf 2.30002203 9.84392979 17.18614118 0.01532308 -0.01406332 -0.01933904 +Hf -0.73405704 11.83458249 11.17544143 -0.00483331 -0.85886969 2.09995279 +Hf -1.71541190 10.85741501 14.33657663 0.00158623 -0.14047184 -0.32395980 +Hf 2.02135842 7.92591301 12.70652441 0.13496763 0.28580072 0.61080692 +Hf 7.53218930 0.10857418 15.76869099 0.06216034 0.07416224 -0.02893064 +Hf 5.01861511 5.91829928 18.56621515 -0.05607616 0.02710493 0.07877626 +Hf 8.78981050 3.00488911 17.08290119 -0.05456676 -0.00458143 -0.04090735 +Hf 5.75812873 4.99441100 11.07647250 -0.01217867 -0.89816282 2.11377149 +Hf 4.77677387 4.01724352 14.23760770 0.05752552 -0.11589696 -0.49346378 +Hf 8.51354419 1.08574152 12.60755548 0.14311186 0.28184245 0.60122049 +Hf 6.05062973 6.94874567 15.53925175 0.12416924 0.09175738 -0.04786926 +Hf 3.57418117 12.75825654 18.34410369 -0.01910978 0.07972690 0.04019163 +Hf 7.27856052 9.88651820 16.85151325 0.03827228 -0.07474755 -0.02219902 +Hf 4.27656915 11.83458249 10.84703326 0.02879603 -0.86793115 2.09108864 +Hf 3.29521430 10.85741501 14.00816846 -0.00699154 -0.11645821 -0.34765437 +Hf 7.03198461 7.92591301 12.37811624 0.12796628 0.30274192 0.66125980 +H 6.20280861 2.97313321 22.39903173 0.19482589 0.18696817 0.04646922 +H 7.68121554 4.10621965 22.60687458 0.28721339 0.05313601 0.20703352 +Pd 0.08848214 3.51741044 19.99982919 -0.00297569 0.00502485 -0.15338723 +Pd 3.91535663 0.40698719 18.50652806 0.02667456 -0.02260129 -0.10384253 +Pd 1.16598829 4.36347577 16.99154062 -0.27506603 0.03626310 -0.23230977 +Pd 1.43831860 1.71203692 18.22146722 -0.02561986 0.06296729 -0.05404419 +Pd 3.66943430 5.62534623 16.27486218 0.14367714 -0.08381170 -0.11039804 +Pd 2.65409914 4.42904716 19.31675889 -0.06251366 -0.00358027 -0.07345543 +Pd -0.10786756 1.43197362 15.68989657 -0.06740776 0.10097305 -0.08404018 +Pd 2.14734318 5.34064310 13.83040543 -0.27459336 0.07384439 -0.77164166 +Pd 0.87348732 2.40914096 12.52876138 -0.03833124 0.44559392 0.05993021 +Pd -0.35983701 6.60251356 13.44213516 0.05623608 -0.22321681 -0.70979521 +Pd 3.37693333 3.67101142 11.81208294 0.08724058 0.62672119 0.14943611 +Pd 2.39557845 2.69384408 14.97321814 0.10203705 -0.21972398 -0.33311941 +Pd -1.27739093 10.33505752 19.72348146 0.05839473 -0.04727174 -0.14546717 +Pd 2.40249967 7.15488272 18.31534882 0.08197322 0.05885618 -0.13375755 +Pd -0.31557128 11.20364726 16.76210137 -0.19820126 -0.02394357 -0.11732160 +Pd -0.03400141 8.52088453 17.92030930 -0.08946204 0.03701421 -0.01800243 +Pd 2.18787473 12.46551772 16.04542294 0.11112593 -0.15012924 -0.02939717 +Pd 1.24427532 11.43770712 19.09837765 -0.05633194 -0.03463833 -0.14044042 +Pd -1.58942714 8.27214511 15.46045733 -0.14527730 0.09314638 -0.11531995 +Pd 0.66578360 12.18081459 13.60096618 -0.25112207 0.10232299 -0.78218802 +Pd -0.60807225 9.24931245 12.29932213 -0.06342690 0.45525277 0.06007611 +Pd -1.84139659 13.44268505 13.21269592 0.08298248 -0.19074407 -0.75020994 +Pd 1.89537376 10.51118291 11.58264370 0.10222628 0.61691116 0.14049023 +Pd 0.91401887 9.53401557 14.74377889 0.16550765 -0.19469862 -0.21863346 +Pd 5.14904075 3.47039534 19.72898315 0.10774452 0.05045126 -0.01707039 +Pd 8.92092235 0.41698520 18.13812116 -0.00704796 -0.01928084 -0.08309993 +Pd 6.17661449 4.36347577 16.66313245 -0.26294597 -0.02905561 -0.26204375 +Pd 6.42005867 1.65840286 17.79641810 -0.04154377 0.12043564 -0.01088094 +Pd 8.68006050 5.62534623 15.94645401 0.00054759 -0.19611690 0.13521942 +Pd 7.63998969 4.74139825 19.00497323 -0.02020516 -0.06037096 -0.07883130 +Pd 4.90275863 1.43197362 15.36148840 -0.12458614 0.00454443 -0.30211251 +Pd 7.15796937 5.34064310 13.50199726 -0.24314223 0.08940123 -0.80760703 +Pd 5.88411352 2.40914096 12.20035321 -0.06762006 0.44306576 0.05874574 +Pd 4.65078918 6.60251356 13.11372699 0.08073278 -0.23965922 -0.79785929 +Pd 8.38755953 3.67101142 11.48367477 0.10134815 0.64856607 0.13820016 +Pd 7.40620464 2.69384408 14.64480997 0.15078142 -0.21358483 -0.22010283 +Pd 3.78210465 10.34017862 19.40735926 0.00713739 -0.05725014 -0.15983734 +Pd 7.42814829 7.30342676 17.89855890 0.06224521 -0.08943517 -0.07562706 +Pd 4.69505491 11.20364726 16.43369320 -0.18648086 -0.08861864 -0.09525905 +Pd 4.89440483 8.47496140 17.58021730 -0.00827356 0.10667469 0.00572156 +Pd 7.19850092 12.46551772 15.71701477 0.18740941 -0.09420247 -0.08681480 +Pd 6.25098350 11.52126460 18.77328448 -0.05385757 -0.09008092 -0.16642952 +Pd 3.42119906 8.27214511 15.13204916 -0.18087794 0.07381765 -0.21569423 +Pd 5.67640980 12.18081459 13.27255801 -0.23577083 0.06845728 -0.77964046 +Pd 4.40255394 9.24931245 11.97091396 -0.07036568 0.46607879 0.06483178 +Pd 3.16922961 13.44268505 12.88428775 0.07227614 -0.22207440 -0.79456912 +Pd 6.90599995 10.51118291 11.25423553 0.10489382 0.63079239 0.12515987 +Pd 5.92464507 9.53401557 14.41537072 0.14555410 -0.20560585 -0.23894952 +C 6.96246905 3.83047538 20.61690998 0.01290919 -0.08850543 0.46720478 +C 6.97013339 3.62401752 21.94539243 -0.33619180 -0.21544864 -0.72623297 +63 +Lattice="8.53522267 0.0 0.0 -4.26761134 12.31953277 3.48449006 0.0 0.0 31.36041058" Properties=species:S:1:pos:R:3:forces:R:3 energy=-353.48288397 stress="0.006250956611137688 7.936340372792938e-05 -6.482503779648212e-05 7.936340372792938e-05 0.008017085709056428 0.0005177691455675996 -6.482503779648212e-05 0.0005177691455675996 0.00604292789216064" free_energy=-353.48288397 dataset=OC2020 index=1 pbc="T T T" +Ru 2.13380567 5.30342728 17.99190398 -0.01466823 -0.06622464 -0.34494471 +Ru 2.13380567 0.37561418 14.50741381 0.21393127 -0.06244702 0.23315653 +Ru 2.11277859 10.20611237 21.54085289 0.11233399 0.06505106 0.12979951 +Ru -2.13380567 7.76733384 14.50741402 -0.09906249 -0.10148055 -0.69573327 +Ru 6.32447914 2.93128794 21.28613434 0.01973195 0.04211302 -0.13526953 +Ru -0.00000000 8.99928712 17.99190408 0.04199514 0.21425381 0.12260093 +Ru -0.00000000 4.07147401 14.50741392 0.17184850 0.01210253 -0.05979089 +Ru 4.26761133 1.60756745 17.99190388 -0.16914656 0.03071705 0.17045921 +Ru 4.26761133 11.46319367 14.50741381 0.88050263 0.02818639 2.25413967 +Ru 4.10572078 6.49836086 21.43791343 -0.01067279 0.02085760 0.01321162 +Ru 6.40141700 5.30342728 17.99190398 -0.15516469 0.06916530 0.09550121 +Ru 6.40141700 0.37561418 14.50741381 0.08941205 -0.11722714 0.19943554 +Ru -2.23161454 10.23218752 21.38029243 0.01237419 -0.01601193 -0.00169565 +Ru 2.13380566 7.76733384 14.50741402 0.75441861 -0.00402052 1.19362755 +Ru 2.13560865 3.16152178 21.39950449 0.01699645 0.05977637 -0.08948759 +Ru 0.32202546 6.37123646 21.53457851 0.00646090 -0.03186988 -0.06639415 +Ru 0.03082107 1.59259121 17.99955073 -0.01918919 0.00448677 0.02429108 +Ru -0.00000000 11.46319367 14.50741381 -0.95132725 -1.57652939 1.03754573 +Ru 4.26761133 8.99928712 17.99190408 -0.00616019 0.08847073 -0.02532902 +Ru 4.26761133 4.07147401 14.50741392 0.14014778 -0.08842274 0.55850976 +C 2.74997636 5.63696632 22.88403998 -0.02737536 -0.05301561 0.07535252 +C 1.60346022 4.95613793 22.10169087 0.08465392 0.06334425 -0.00980291 +Se -1.10316289 3.43456266 16.67041708 -0.07105491 -0.16905537 0.01413651 +Se 3.16444844 10.82628233 16.67041698 0.25753048 0.31529144 -0.38464430 +Se -1.13111182 8.35882454 20.16634129 -0.02174032 0.00320139 0.01888157 +Se 3.16444844 5.89846922 13.18592712 -0.51635881 -0.25088989 -0.21431415 +Se 3.12226097 1.04385631 20.22098782 -0.02795952 0.04118914 -0.08365676 +Se 3.23696847 7.13042250 16.67041719 -0.11558973 0.18726110 -0.59482027 +Se 3.23696847 2.20260939 13.18592702 0.28803481 0.22978604 -0.15044386 +Se 3.23696847 12.05823560 20.15490704 -0.15491196 0.04636582 0.09107980 +Se -1.03064286 9.59432905 13.18592691 0.54345322 0.57723479 0.52160973 +Se -1.05505714 4.66766080 20.16506025 0.02401678 -0.01215841 -0.03914396 +Se -2.13380567 9.04115653 16.67041698 0.00731516 -0.22620031 -0.04218216 +Se 6.40141700 4.11334342 13.18592712 -0.27713258 0.74051404 -0.38507149 +Se 2.13380567 1.64943686 16.67041708 0.11282596 0.08634894 0.02395578 +Se 2.26886882 11.42087632 23.65934487 -0.01653848 0.00446773 -0.18224298 +Se 2.19790967 6.57913104 20.06068915 0.01141214 0.03701038 -0.00523351 +Se -0.00000000 6.53538056 14.98738444 0.17926612 0.13612139 -0.29895866 +Se -0.00000000 1.60756745 11.50289427 -0.25106492 -0.98252322 -0.46099305 +Se -0.00000000 11.46319367 18.47187461 0.06443448 0.07788513 0.23209567 +Se 4.27311250 8.91497433 22.04573310 -0.03687228 0.02750616 -0.14298621 +Se 4.26761133 4.07147401 18.47187440 0.11895853 -0.17199361 -0.44558368 +Se -0.00000000 6.53538056 17.51193356 -0.14080109 0.04194609 -0.19098257 +Se -0.00000000 1.60756745 14.02744339 -0.04036639 0.14156925 -0.61107622 +Se -0.04611475 11.45906527 21.02937648 -0.03615291 0.03222061 -0.05182968 +Se 4.26761133 8.99928712 14.02744328 -0.48541186 0.52549320 -0.29731438 +Se 4.29590722 4.09694390 21.01559431 -0.03556017 0.01451817 -0.09419564 +Se 2.13380567 4.02960460 15.82890071 0.01188497 -0.19025707 -0.22340360 +Se -2.13380567 11.42132426 15.82890092 0.00926155 0.43665026 -0.75124271 +Se 2.13380566 8.95741771 19.31339088 0.01382546 0.39416121 -0.00539877 +Se -2.13380567 6.49351115 12.34441075 0.11617984 -0.30747959 0.79590087 +Se 6.40779098 1.48209363 19.34896791 -0.01149665 0.05030531 -0.03486933 +Se 5.29825419 5.94033863 15.82890081 0.04142788 -0.16885137 -0.15747114 +Se 5.29825420 1.01252552 12.34441065 -0.18595303 -0.22991128 -0.34766224 +Se -3.23696848 10.86815174 19.31339067 -0.09640723 -0.16543140 0.09710681 +Se 0.87310719 8.38495538 22.65252209 0.06021968 -0.03552623 -0.08587843 +Se 1.03990656 3.47364958 19.27965809 0.01123990 0.00726521 0.00828487 +Se 1.10316289 9.63619846 15.82890060 -0.29027793 0.13615255 -0.64888557 +Se 1.10316289 4.70838535 12.34441075 -0.14640771 0.04328919 0.77550370 +Se 5.37077423 2.24447880 15.82890071 -0.01479212 -0.04203724 0.04884319 +Se -3.14811865 12.09729012 22.84296704 0.02927535 0.02997532 -0.09399514 +Se 5.38658726 7.15924552 19.33112122 0.00332009 0.02693094 -0.02634019 +O 2.94503663 5.64174642 24.08206763 -0.02307241 -0.01962128 -0.25576099 +46 +Lattice="11.25554622 0.0 -0.0 -2.81388656 8.1229908 2.29752875 0.0 0.0 41.35551753" Properties=species:S:1:pos:R:3:forces:R:3 energy=-159.0457593 stress="0.00446709297656979 -4.0063404475312644e-05 -4.188919569085251e-05 -4.0063404475312644e-05 0.003516122608996193 -0.00022608528628955513 -4.188919569085251e-05 -0.00022608528628955513 0.003393588596546322" free_energy=-159.0457593 dataset=OC2020 index=2 pbc="T T T" +K 0.03336712 3.76284893 27.76307657 0.00251635 0.09581496 -0.03668270 +K 8.38111537 8.02001735 27.87518947 0.01917593 -0.02737840 -0.02510119 +K -0.00000000 6.49839264 22.89414257 0.00098915 -0.12398882 0.49359733 +K 2.81388655 4.87379448 25.19167146 -0.01213503 0.00914775 0.32145869 +K 2.81388655 1.62459816 22.89414243 0.00527620 -0.22873611 0.46169952 +K -0.00000000 3.24919632 20.59661395 0.00142083 -0.18051883 0.57379969 +K 0.00000000 0.00000000 18.29908493 0.00271403 -0.16105457 0.55172368 +K -0.00000000 6.49839264 16.00155617 0.00019298 -0.01418832 0.58808876 +K 2.81388655 4.87379448 18.29908506 -0.00090169 -0.12364517 0.78813620 +K 2.81388655 1.62459816 16.00155645 0.00002196 -0.24260089 0.50828101 +K 5.69320334 3.96557246 28.07510712 -0.01124202 0.02029086 -0.00190980 +K 5.80283115 0.00336170 25.99794724 0.00228459 -0.04861804 0.04001941 +K 5.62777311 6.49839264 22.89414257 -0.00053925 -0.11271551 0.48726840 +K 8.44165966 4.87379448 25.19167146 0.02664945 -0.05566001 0.25718726 +K 8.44165966 1.62459816 22.89414243 -0.00621007 -0.17171242 0.43604877 +K 5.62777311 3.24919632 20.59661395 -0.00156555 -0.18855579 0.56394721 +K 5.62777311 0.00000000 18.29908493 -0.00258837 -0.16162797 0.55744661 +K 5.62777311 6.49839264 16.00155617 0.00002698 -0.01409943 0.58723514 +K 8.44165966 4.87379448 18.29908506 0.00068540 -0.12286420 0.78752349 +K 8.44165966 1.62459816 16.00155645 -0.00019156 -0.24192381 0.50708376 +H 3.68674212 0.09492657 29.98149718 0.07178413 0.09307275 -0.02682051 +H 3.51642390 1.87088943 30.22185543 0.11404803 -0.09497511 -0.05597191 +H 5.08645326 1.06112188 30.54711361 -0.05795536 -0.00941119 -0.08217988 +H 3.86448270 1.39958620 27.95263462 0.02174637 -0.00083516 0.05831904 +C 4.20414458 1.06858147 29.88882592 -0.08192916 0.01455744 -0.05745390 +Cl -0.00000000 3.24919632 24.04290694 -0.02052194 0.13683136 -0.47744915 +Cl 0.00000000 0.00000000 21.74537833 -0.02162471 0.20651187 -0.60747061 +Cl -0.03607653 6.55926999 26.04936378 -0.01972527 -0.02637253 -0.14692890 +Cl 2.80566165 5.00614927 28.69699920 0.02698768 0.03057175 -0.14450675 +Cl 2.51031589 1.68369852 26.37504399 -0.01018946 0.05626824 -0.05524833 +Cl -0.00000000 3.24919632 17.15032055 -0.00054518 0.42872693 -0.49766796 +Cl 0.00000000 0.00000000 14.85279194 -0.00071390 -0.27010929 -0.44290137 +Cl -0.00000000 6.49839264 19.44784958 -0.00057778 0.13262691 -0.61164082 +Cl 2.81388655 4.87379448 21.74537805 0.00981472 0.13080996 -0.57150591 +Cl 2.81388655 1.62459816 19.44784944 -0.00199289 0.20595326 -0.61289952 +Cl 5.62777311 3.24919632 24.04290694 -0.01890518 0.10407649 -0.35044654 +Cl 5.62777311 0.00000000 21.74537833 0.02604390 0.18675224 -0.62363168 +Cl 5.67250614 6.59932860 26.10249208 0.01685384 -0.01413737 -0.08705854 +Cl 8.53452059 4.97092831 28.75923980 -0.01511071 0.03888576 -0.15573958 +Cl 8.57528393 1.73732610 26.44006996 0.00628770 0.04232388 -0.14625179 +Cl 5.62777311 3.24919632 17.15032055 0.00065563 0.42966663 -0.49717031 +Cl 5.62777311 0.00000000 14.85279194 0.00050029 -0.27004333 -0.44340287 +Cl 5.62777311 6.49839264 19.44784958 0.00076683 0.13273491 -0.60625456 +Cl 8.44165966 4.87379448 21.74537805 -0.01111399 0.13191820 -0.57268630 +Cl 8.44165966 1.62459816 19.44784944 0.00204036 0.20159810 -0.60966643 +O 4.66353064 1.29770488 28.54523120 -0.06320428 0.07663204 -0.02221614 10 -Lattice="5.9111566233 -0.001663961 0.0010707641000000001 -0.0018234658 5.3419361674 -2.3481635847 0.0012432461 0.0389130514 7.3405701315" Properties=species:S:1:pos:R:3 material_id=wbm-3-63587 energy=-36.813 dataset=MatBench pbc="T T T" -Cs 1.44455609 4.02386406 1.90873546 -Cs 4.46583933 1.35356191 3.08414990 -Zn 2.95365067 4.00697018 -1.75984002 -Zn 2.95734623 1.33634707 -0.58597465 -Cu -0.00059038 0.00189992 -0.00284190 -Cu -0.00036071 2.66654014 -1.17211434 -S 4.23807862 4.84211249 3.76967544 -S 4.23983287 3.20939555 0.04996177 -S 1.67278330 2.17102177 4.94462661 -S 1.66901457 0.53708299 1.22287903 +Lattice="11.04614568 0.0 -3.01605231 4.28781326 8.73740678 4.83590199 0.0 0.0 43.47202647" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.70668124 stress="0.0005188799157391875 0.00013321026984742282 -4.2788853057766455e-06 0.00013321026984742282 0.00041315716470102673 0.0001964658552081651 -4.2788853057766455e-06 0.0001964658552081651 0.0002628954664122384" free_energy=-17.70668124 dataset=OC2020 index=3 pbc="T T T" +Cs 7.79120288 8.37334814 23.10090063 0.00155646 -0.01596271 0.02531546 +Cs 5.47232191 3.75295632 26.04455343 -0.05986459 -0.06421925 -0.05334177 +Cs 2.22176271 0.49383011 23.90545847 0.07990602 0.08047457 0.06565150 +Cs 4.16358985 4.73276203 20.68294936 0.01459548 -0.01501000 0.00388387 +Cs 13.31427572 8.37334814 21.59287448 -0.00136106 -0.01056583 0.02583945 +Cs 11.21818812 3.98380752 24.56761086 0.00170881 0.00538775 -0.03912568 +Cs 7.49833206 0.36664597 22.25008904 -0.01366400 0.01883281 -0.00015709 +Cs 9.68666269 4.73276203 19.17492320 0.00653479 -0.01918274 0.02977478 +H 4.25847173 0.75546249 26.42207147 0.03867078 -0.12400166 0.13229400 +O 4.06954622 1.42892748 25.74907602 -0.06808269 0.14424706 -0.19013451 +131 +Lattice="13.26561544 0.0 0.0 0.0 11.88703654 1.24762963 0.0 0.0 40.2457761" Properties=species:S:1:pos:R:3:forces:R:3 energy=-436.41550185 stress="0.0038225218309214763 0.00023752837549831263 -0.00024268806881344305 0.00023752837549831263 0.0031629640978468585 -0.00018144221818368954 -0.00024268806881344305 -0.00018144221818368954 0.002573551103211804" free_energy=-436.41550185 dataset=OC2020 index=4 pbc="T T T" +Na 0.62393708 5.45046159 28.32780031 -0.10918316 0.10956401 0.03333027 +Na 0.62393708 11.39397986 18.89017110 -0.01927172 0.02431386 -0.07361531 +Na 0.62393708 9.40833409 27.31199836 -0.00849574 -0.00943378 -0.03033830 +Na 0.62393708 3.46481582 16.62673952 0.00536222 0.02172963 -0.08028343 +Na 6.00887064 6.43657495 11.90792491 0.09526723 -0.04854150 -0.10447486 +Na 6.00887064 0.49305668 21.34555412 0.00434893 0.00539694 -0.07125674 +Na 6.00887064 2.47870245 12.92372687 0.03527816 -0.02507269 -0.14174948 +Na 6.00887064 8.42222072 23.60898571 0.03062753 0.02669742 -0.08449940 +Na 5.56403900 10.15858594 30.54981393 -0.06558806 0.00757645 -0.14879839 +Na 5.56403900 4.21506767 19.86455509 0.00122862 0.00522754 -0.09354502 +Na 2.24763514 7.67196887 30.43261416 -0.26533109 -0.25215612 -0.03068614 +Na 2.24763514 1.72845060 19.74735532 0.03726480 -0.00365715 -0.09396711 +Na 1.06876872 1.72845060 29.80879934 -0.14643669 -0.09016065 -0.22186936 +Na 1.06876872 7.67196887 20.37117013 -0.03587228 -0.00588990 -0.09334642 +Na 4.38517258 4.21506767 29.92599912 0.17685197 0.03031631 -0.23171605 +Na 4.38517258 10.15858594 20.48836991 0.00275935 0.00764767 -0.09495317 +Na 3.94034094 8.42222072 13.54754168 -0.03985170 -0.02564922 -0.14235783 +Na 3.94034094 2.47870245 22.98517089 -0.02597575 0.02671873 -0.08140257 +Na 3.94034094 6.43657495 21.96936894 0.00126901 0.00541446 -0.06849452 +Na 3.94034094 0.49305668 11.28411010 -0.09995329 -0.04759333 -0.10393838 +Na 2.69246678 3.46481582 26.68818354 -0.02310871 0.00316483 -0.09900436 +Na 2.69246678 9.40833409 17.25055433 -0.00417910 0.02318272 -0.08023534 +Na 2.69246678 5.45046159 18.26635629 0.02022956 0.02254259 -0.07207113 +Na 2.69246678 11.39397986 28.95161513 0.00657066 0.03873536 -0.11415494 +Na 2.24763514 7.18682681 25.20718451 -0.01816615 0.01075320 -0.09459043 +Na 2.24763514 1.24330854 14.52192567 0.00012847 -0.03877659 -0.05854268 +Na 5.56403900 4.70020973 25.08998474 0.05226921 -0.00211578 -0.11059718 +Na 5.56403900 10.64372800 15.65235553 0.02248672 0.00625309 -0.04872207 +Na 4.38517258 4.70020973 15.02854071 -0.02609750 0.00552016 -0.05020555 +Na 4.38517258 10.64372800 25.71379955 -0.05463192 -0.00826513 -0.11431131 +Na 1.06876872 7.18682681 15.14574049 0.00059316 -0.03879572 -0.05996856 +Na 1.06876872 1.24330854 24.58336970 -0.00162860 0.00980460 -0.09272011 +Na 7.25674480 5.45046159 28.32780031 -0.00716197 0.06012488 -0.15992825 +Na 7.25674480 11.39397986 18.89017110 -0.01868160 0.02360997 -0.06517071 +Na 7.25674480 9.40833409 27.31199836 0.06825153 -0.02101342 -0.05338656 +Na 7.25674480 3.46481582 16.62673952 0.00339271 0.02163840 -0.07737395 +Na 12.64167836 6.43657495 11.90792491 0.09979421 -0.04768950 -0.10410464 +Na 12.64167836 0.49305668 21.34555412 -0.00085805 0.00731421 -0.06704244 +Na 12.64167836 2.47870245 12.92372687 0.03977840 -0.02559083 -0.14221146 +Na 12.64167836 8.42222072 23.60898571 0.01348981 0.01931091 -0.05632608 +Na 12.19684672 10.15858594 30.54981393 -0.01127474 -0.03207235 -0.15476602 +Na 12.19684672 4.21506767 19.86455509 -0.00080538 0.00575770 -0.09451336 +Na 8.88044286 7.67196887 30.43261416 0.11218609 0.00442768 -0.20086703 +Na 8.88044286 1.72845060 19.74735532 0.03282025 -0.00840556 -0.09219604 +Na 7.70157644 1.72845060 29.80879934 -0.06671589 0.01370488 -0.15385578 +Na 7.70157644 7.67196887 20.37117013 -0.03608204 -0.00420201 -0.09208012 +Na 11.01798030 4.21506767 29.92599912 0.32517441 0.16360500 -0.02303009 +Na 11.01798030 10.15858594 20.48836991 -0.00342803 0.00620553 -0.09395991 +Na 10.57314866 8.42222072 13.54754168 -0.03548756 -0.02505735 -0.14262931 +Na 10.57314866 2.47870245 22.98517089 -0.02664971 0.03124779 -0.07255536 +Na 10.57314866 6.43657495 21.96936894 -0.00061127 0.00818155 -0.06217747 +Na 10.57314866 0.49305668 11.28411010 -0.09517361 -0.04836411 -0.10446189 +Na 9.32527450 3.46481582 26.68818354 -0.00701893 0.03040344 -0.04626403 +Na 9.32527450 9.40833409 17.25055433 -0.00457543 0.02261440 -0.07744733 +Na 9.32527450 5.45046159 18.26635629 0.01893054 0.02288733 -0.07031312 +Na 9.32527450 11.39397986 28.95161513 0.05824809 0.02809490 -0.15609088 +Na 8.88044286 7.18682681 25.20718451 0.02805420 0.02530603 -0.05695555 +Na 8.88044286 1.24330854 14.52192567 0.00015877 -0.03979656 -0.05621459 +Na 12.19684672 4.70020973 25.08998474 0.03649288 0.00547657 -0.09159098 +Na 12.19684672 10.64372800 15.65235553 0.02611038 0.00659032 -0.05080563 +Na 11.01798030 4.70020973 15.02854071 -0.02259229 0.00558211 -0.04941928 +Na 11.01798030 10.64372800 25.71379955 -0.05632089 -0.04319352 -0.08515491 +Na 7.70157644 7.18682681 15.14574049 -0.00063466 -0.03993715 -0.05638121 +Na 7.70157644 1.24330854 24.58336970 0.01045464 0.02169278 -0.11150546 +Si 3.56793293 8.65242412 27.85113676 0.00462122 -0.14806477 0.03566896 +Si 3.56793293 2.70890585 17.16587792 0.06707821 -0.17332626 0.05380847 +Si 3.56793293 6.20637155 27.78866192 -0.04262140 0.11143395 0.04663139 +Si 3.56793293 0.26285328 17.10340308 0.09725468 0.16689342 0.05524067 +Si 3.06487479 3.23461242 12.38458847 -0.24262167 0.15006528 -0.27097120 +Si 3.06487479 9.17813069 23.06984731 -0.09855449 0.16280651 0.04953331 +Si 3.06487479 5.68066499 12.44706331 -0.22853451 0.01282642 0.12647852 +Si 3.06487479 11.62418326 23.13232215 -0.09408130 -0.16385011 0.04546610 +Si 5.25709972 7.42181664 29.07072876 0.11111951 -0.00606366 0.16995245 +Si 5.25709972 1.47829837 18.38546992 -0.05404990 -0.01139302 -0.04234812 +Si 5.25709972 7.43697903 26.56906991 -0.18976965 -0.08847918 0.33837690 +Si 5.25709972 1.49346076 15.88381107 -0.14866746 -0.01360648 0.27098797 +Si 1.37570800 4.46521990 11.16499647 0.47822094 -0.29340845 0.03848070 +Si 1.37570800 10.40873817 21.85025531 0.16140204 -0.00443311 0.26929138 +Si 1.37570800 4.45005751 13.66665531 0.17575638 0.20412962 0.48476920 +Si 1.37570800 10.39357578 24.35191415 0.05898886 -0.02481056 -0.04305336 +Si 0.25152907 5.68066499 22.50850734 0.09973936 -0.16982827 0.04324475 +Si 0.25152907 11.62418326 13.07087813 0.22956630 0.01366371 0.12469016 +Si 0.25152907 9.17813069 13.00840329 0.24295910 0.14851736 -0.26923103 +Si 0.25152907 3.23461242 22.44603250 0.10320283 0.16589459 0.04492282 +Si 6.38127865 6.20637155 17.72721789 -0.09906437 0.16686900 0.05289400 +Si 6.38127865 0.26285328 27.16484710 -0.00892322 0.15075329 0.13966302 +Si 6.38127865 2.70890585 27.22732194 -0.02511745 -0.13064563 -0.00651749 +Si 6.38127865 8.65242412 17.78969273 -0.06683243 -0.17318646 0.05355058 +Si 1.94069586 4.45005751 23.72809934 -0.05487356 -0.02748839 -0.04328164 +Si 1.94069586 10.39357578 14.29047013 -0.17638083 0.20218267 0.48579233 +Si 1.94069586 10.40873817 11.78881128 -0.47960022 -0.29203645 0.03877575 +Si 1.94069586 4.46521990 21.22644049 -0.15181187 -0.00680284 0.26270279 +Si 4.69211186 7.43697903 16.50762589 0.14950789 -0.01471855 0.26911034 +Si 4.69211186 1.49346076 25.94525510 0.15373509 0.00998284 0.30280541 +Si 4.69211186 1.47829837 28.44691394 -0.09862070 0.01800240 0.12973553 +Si 4.69211186 7.42181664 19.00928473 0.05372754 -0.01182894 -0.04346992 +Si 10.20074065 8.65242412 27.85113676 -0.06687684 -0.03671077 -0.11260535 +Si 10.20074065 2.70890585 17.16587792 0.06620514 -0.17458934 0.05425467 +Si 10.20074065 6.20637155 27.78866192 -0.05381833 0.09953276 0.12567375 +Si 10.20074065 0.26285328 17.10340308 0.09908509 0.16809115 0.05150150 +Si 9.69768251 3.23461242 12.38458847 -0.23886612 0.15267069 -0.27599690 +Si 9.69768251 9.17813069 23.06984731 -0.12519257 0.17267711 0.06045574 +Si 9.69768251 5.68066499 12.44706331 -0.22457725 0.01158305 0.13267525 +Si 9.69768251 11.62418326 23.13232215 -0.09909876 -0.16522997 0.03888089 +Si 11.88990744 7.42181664 29.07072876 -0.05976066 0.17515684 0.04423671 +Si 11.88990744 1.47829837 18.38546992 -0.05186751 -0.01254430 -0.04311951 +Si 11.88990744 7.43697903 26.56906991 -0.21930559 0.04106321 0.27017611 +Si 11.88990744 1.49346076 15.88381107 -0.14691890 -0.01427004 0.27018100 +Si 8.00851572 4.46521990 11.16499647 0.46951337 -0.30004525 0.04351477 +Si 8.00851572 10.40873817 21.85025531 0.14429697 0.02933106 0.24684736 +Si 8.00851572 4.45005751 13.66665531 0.17007434 0.21037109 0.47776394 +Si 8.00851572 10.39357578 24.35191415 0.05303949 -0.04658742 -0.06619199 +Si 6.88433679 5.68066499 22.50850734 0.09167728 -0.16526669 0.04702581 +Si 6.88433679 11.62418326 13.07087813 0.22464904 0.01120320 0.13336979 +Si 6.88433679 9.17813069 13.00840329 0.23900275 0.15319672 -0.27662694 +Si 6.88433679 3.23461242 22.44603250 0.09939348 0.16354399 0.04236328 +Si 13.01408637 6.20637155 17.72721789 -0.09712194 0.16695520 0.05358907 +Si 13.01408637 0.26285328 27.16484710 0.00522801 0.10189611 0.06424503 +Si 13.01408637 2.70890585 27.22732194 0.00460260 -0.13382200 0.01254430 +Si 13.01408637 8.65242412 17.78969273 -0.06890424 -0.17368277 0.05651311 +Si 8.57350358 4.45005751 23.72809934 -0.06235293 -0.02880203 -0.04594644 +Si 8.57350358 10.39357578 14.29047013 -0.17030907 0.21018017 0.47735932 +Si 8.57350358 10.40873817 11.78881128 -0.46898242 -0.30069042 0.04313653 +Si 8.57350358 4.46521990 21.22644049 -0.16330121 -0.00771616 0.26156870 +Si 11.32491958 7.43697903 16.50762589 0.14896774 -0.01498341 0.27218306 +Si 11.32491958 1.49346076 25.94525510 0.21683686 0.04618122 0.31391961 +Si 11.32491958 1.47829837 28.44691394 -0.07040440 -0.06824323 0.14722910 +Si 11.32491958 7.42181664 19.00928473 0.05117251 -0.01096125 -0.03996760 +H 0.18056267 5.55341723 33.01575503 0.02505372 -0.01631818 -0.76630126 +N 0.27657999 5.53112107 32.00052891 0.32007635 0.01187711 -1.76580176 +O 0.40554459 5.50117430 30.63694132 0.00400009 -0.17800343 2.31151390 +101 +Lattice="10.52415026 0.0 -0.29310481 -0.86813906 15.60142286 1.3321445 0.0 0.0 32.50333509" Properties=species:S:1:pos:R:3:forces:R:3 energy=-630.39558136 stress="0.01146574927602389 -0.001255242988751019 -0.0005105402296980016 -0.001255242988751019 0.009867609753352857 0.00010167054486081789 -0.0005105402296980016 0.00010167054486081789 0.005636687311971043" free_energy=-630.46480812 dataset=OC2020 index=5 pbc="T T T" +Ti 2.70423107 5.43340176 21.40622089 0.00955049 0.16689001 -0.04145798 +Ti 4.68476297 1.13951607 19.46960148 -0.01547525 -0.05453469 0.01651132 +Ti 1.05184611 4.60261929 17.98158619 0.10066675 0.16683169 0.01290762 +Ti 1.14576872 3.27940738 20.50068507 0.03258775 -0.07442139 -0.02970422 +Ti 2.68529621 6.76948359 19.02062595 -0.14475425 0.04137761 -0.09113215 +Ti 4.68047103 2.43575498 16.79599403 -0.07304066 -0.02667652 0.16680777 +Ti 0.14054986 6.03409773 20.40730761 -0.06665105 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13.98278001 0.03146031 -0.12425955 -0.69031076 +In 3.80574491 4.55469769 14.84364344 0.00218573 -0.01923500 -0.21647217 +In 3.88304850 11.35761669 19.02051776 0.01209914 0.00399803 -0.09325905 +In 3.74099617 2.82994985 18.13912914 0.01718277 -0.03721268 -0.06890227 +In 3.80574491 9.60641517 13.98278001 -0.03309818 0.12506309 -0.67791168 +In 3.76608521 6.24823730 18.11963992 -0.00434092 0.07187737 -0.05731610 +In 3.80574491 13.16707344 13.98278001 -0.03146104 -0.12425668 -0.69032290 +In 7.61148994 4.55469769 14.84364344 0.00019806 -0.16285507 -0.09854019 +In 7.61151494 11.39904540 18.93014901 -0.00009420 -0.02547325 -0.05154113 +In 7.61162009 2.84444800 18.09465303 -0.00020573 0.02407781 -0.08547475 +In 7.61148994 9.60641517 13.98278001 -0.00001016 0.11393464 -0.67708602 +In 7.61139586 6.24035612 17.74993953 0.00106242 -0.01417824 -0.03703461 +In 7.61148994 13.16707344 13.98278001 -0.00003087 -0.08965960 -0.74696811 +H 7.61143514 6.23886906 20.63592784 0.00002690 0.53578943 0.00877894 +H 7.61150604 7.57596166 22.64068877 -0.00003629 0.11027228 -0.11180848 +H 7.61145340 9.16080422 21.66323681 0.00003156 -0.18998897 0.01408972 +Pd 0.00000000 2.27734892 12.95490650 0.00027022 0.36884292 0.56651188 +Pd 0.00000000 9.10939553 16.89939045 -0.07729819 0.05824565 -0.08513814 +Pd 0.00000000 6.83204661 12.95490650 -0.03062845 -0.37503972 0.52904868 +Pd 0.00000000 0.00000000 16.89939045 0.00950482 -0.15375471 -0.12832926 +Pd 1.90286566 4.53783265 16.86613751 -0.00005494 0.01959515 0.00146118 +Pd 1.90287251 11.38674430 12.95490650 -0.00000306 -0.01578333 1.10574561 +Pd 3.80574491 2.27734892 12.95490650 -0.00025713 0.36884578 0.56651850 +Pd 3.80574491 9.10939553 16.89939045 0.07726313 0.05832073 -0.08505130 +Pd 3.80574491 6.83204661 12.95490650 0.03063816 -0.37504594 0.52905009 +Pd 3.80574491 0.00000000 16.89939045 -0.00964224 -0.15361142 -0.12825966 +Pd 5.65241552 4.51814242 16.94015780 -0.04621652 -0.02492734 -0.08341298 +Pd 5.70861742 11.38674430 12.95490650 0.00671326 -0.00187053 1.04190025 +Pd 7.61148994 2.27734892 12.95490650 -0.00000975 0.39873261 0.62511810 +Pd 7.61148994 9.10939553 16.89939045 -0.00007942 -0.06237333 -0.28601646 +Pd 7.61148994 6.83204661 12.95490650 -0.00000106 -0.35746876 0.53751405 +Pd 7.61148994 0.00000000 16.89939045 0.00015429 -0.06373747 -0.17651124 +Pd 9.57077558 4.51787884 16.94014581 0.04496490 -0.02329114 -0.08317905 +Pd 9.51436234 11.38674430 12.95490650 -0.00671880 -0.00188977 1.04187289 +C 7.61143342 7.34722310 20.48271808 -0.00006122 -0.25621531 -0.02843617 +C 7.61146482 8.05225847 21.64469426 0.00002353 0.04584379 0.05177649 +100 +Lattice="12.24691621 0.0 0.0 -6.04140059 17.21771906 -3.51161233 0.0 0.0 35.11612328" Properties=species:S:1:pos:R:3:forces:R:3 energy=-372.86085009 stress="0.00708313847716333 0.0005147471441620477 -0.00013143878600278724 0.0005147471441620477 0.005402292848136909 -0.0004032151834030807 -0.00013143878600278724 -0.0004032151834030807 0.0033748615101499304" free_energy=-372.89321838 dataset=OC2020 index=8 pbc="T T T" +Sr 3.87220425 9.95315292 9.51061674 0.23130308 -0.21063566 0.41871625 +Sr 5.88600443 4.21391329 13.02222918 -0.02243226 0.02617437 0.21409473 +Sr 1.85840407 15.69239255 13.02222897 -0.01002875 0.03652460 0.10542783 +Sr 2.33331137 7.26456614 13.02222914 0.04522639 0.20737627 0.28473882 +Sr 4.34711155 1.52532651 16.53384123 0.01321064 0.02021952 0.11309685 +Sr 0.31951119 13.00380577 9.51061671 -0.16092049 0.17310011 0.35317729 +Sr -1.35804392 8.11794913 9.51061671 -0.04331278 -0.03249177 0.34103485 +Sr 0.65575632 2.37870933 13.02222918 0.06772642 0.13859284 0.01123509 +Sr -3.37184409 13.85718876 13.02222893 0.01174125 0.01547133 0.26333557 +Sr 7.56355954 9.09976993 13.02222918 -0.02487376 0.04164386 0.28522286 +Sr 9.57735971 3.36053030 16.53384126 0.01677294 -0.00702550 0.12138889 +Sr 5.54975930 14.83900973 9.51061671 0.02707305 -0.08784908 0.17088552 +Sr 3.87220425 9.95315292 16.53384140 0.02210920 -0.00626743 -0.03901351 +Sr 5.90383247 4.24773457 20.08530491 -0.02944565 0.00453948 0.01521293 +Sr 1.92905539 15.61865870 19.91471924 0.01451426 -0.04931507 -0.09147237 +Sr 2.29179335 7.29271970 20.04492196 0.02546571 0.03345305 0.01454664 +Sr 4.18249493 1.58142339 23.36458988 -0.04281744 0.01257219 -0.13632823 +Sr 0.31951119 13.00380577 16.53384136 0.00277934 -0.03754696 -0.09230433 +Sr -1.35804392 8.11794913 16.53384137 -0.01479458 0.00283536 -0.00968108 +Sr 0.65575632 2.37870933 20.04545383 0.08093996 -0.15458767 -0.32564075 +Sr -3.39027933 13.89592381 19.98956761 -0.01755788 -0.02373775 -0.06974576 +Sr 7.42452479 8.98652882 20.15840383 -0.01646441 -0.01462752 -0.06449373 +Sr 9.84996704 3.35932919 23.38430112 0.04270103 -0.01818642 -0.14008349 +Sr 5.54975930 14.83900973 16.53384136 0.03726134 0.05523055 -0.12892249 +Sn 5.43281843 14.84966974 13.02222893 -0.01946856 0.01885934 0.01149854 +Sn 7.44661861 9.11043011 9.51061671 -0.18291185 -0.12659440 0.36583567 +Sn 9.46041885 3.37119031 13.02222918 0.03266399 -0.27599141 -0.27233424 +Sn 6.46394312 11.91101092 14.82027744 0.01234389 0.02537499 -0.06695003 +Sn 8.47774330 6.17177129 11.30866522 -0.18998148 -0.11608895 -0.11099101 +Sn 10.49154347 0.43253166 14.82027730 -0.09399042 0.00451158 -0.19574279 +Sn 4.17398544 10.31427977 13.02222893 -0.02611518 0.07183438 -0.01282001 +Sn 6.18778562 4.57504014 9.51061671 -0.12660158 0.32529410 0.47268944 +Sn 2.16018526 16.05351940 9.51061685 0.14233525 0.22229576 -0.21869303 +Sn 3.28669641 12.84301345 11.47499744 -0.06410482 -0.06042023 -0.13818380 +Sn 5.30049659 7.10377382 14.98660987 0.05454794 0.01706483 0.02268740 +Sn 7.31429677 1.36453419 11.47499765 0.15035823 0.04122423 -0.10773921 +Sn 3.28669641 12.84301345 14.56946042 -0.00756433 -0.04337639 0.00246732 +Sn 5.30049659 7.10377382 11.05784820 -0.02719922 -0.13388031 -0.42017230 +Sn 7.31429677 1.36453419 14.56946063 0.06335394 -0.02508181 -0.06827338 +Sn 0.90501903 10.11394524 11.47499769 0.03566830 -0.08172312 -0.28599800 +Sn 2.91881921 4.37470561 14.98660977 -0.03189535 0.03413117 -0.08368912 +Sn -1.10878115 15.85318487 7.96338525 -0.20202056 0.14539728 0.10545202 +Sn 0.01773000 12.64267892 13.02222918 0.01522112 0.00418902 -0.01415994 +Sn 2.03153018 6.90343929 9.51061660 0.04116406 -0.46954793 0.44010736 +Sn 4.04533036 1.16419966 13.02222904 -0.09643051 -0.26354006 -0.35814326 +Sn 0.90501903 10.11394524 14.56946067 0.01533958 -0.02149441 0.06439158 +Sn 2.91881921 4.37470561 11.05784810 0.13950050 0.52313361 -0.44137158 +Sn -1.10878115 15.85318487 11.05784823 -0.12117559 -0.05796230 -0.07960709 +Sn 6.46394312 11.91101092 11.22418063 0.07884786 -0.19072387 -0.12079403 +Sn 8.47774330 6.17177129 14.73579307 -0.04324503 0.01488596 -0.20131399 +Sn 10.49154347 0.43253166 11.22418085 -0.46873847 0.16094685 0.61339332 +Sn -0.25842750 5.30670814 11.30866490 0.20616031 0.33470961 -0.04383214 +Sn -4.28602785 16.78518740 11.30866504 0.06869022 -0.10273849 -0.16922357 +Sn -2.27222768 11.04594777 14.82027747 0.02831146 0.02626052 -0.11078162 +Sn -0.25842750 5.30670814 14.73579310 0.03757624 -0.04042425 -0.02079760 +Sn -4.28602785 16.78518740 7.71256824 0.46689025 -0.16662698 0.62537691 +Sn -2.27222768 11.04594777 11.22418067 -0.09464493 -0.01213871 -0.16194493 +Sn -1.24110299 8.10728895 13.02222918 0.03281823 -0.04314826 -0.02140290 +Sn 0.77269719 2.36804932 16.53384126 0.00186777 0.02197558 0.02094436 +Sn -3.25490323 13.84652875 9.51061671 0.10176167 0.39312132 -0.04255362 +Sn 5.37281143 14.73305671 20.09648170 -0.02454335 -0.10029614 -0.08091016 +Sn 7.44661861 9.11043011 16.53384136 -0.03190403 -0.01513439 0.11282581 +Sn 9.46041885 3.37119031 20.04545383 0.03782537 -0.10087064 -0.13788834 +Sn 6.23564648 12.08754144 21.53064293 -0.06689424 0.01474519 -0.14724536 +Sn 8.47774330 6.17177129 18.33188987 -0.03165045 0.06229154 0.07206229 +Sn 10.49215495 0.41053327 21.84086775 -0.05615737 -0.01848538 0.00410230 +Sn 4.09594667 10.31343007 20.12734843 0.01791180 0.04975510 0.00077291 +Sn 6.18778562 4.57504014 16.53384137 -0.06601149 0.04361931 -0.00760364 +Sn 2.16018526 16.05351940 16.53384150 0.03054136 0.16902141 0.06189585 +Sn 3.28669641 12.84301345 18.49822210 0.09205450 -0.17042338 0.03145967 +Sn 5.02373517 6.83121044 22.22328718 -0.17450746 -0.10546402 0.02606156 +Sn 7.31429677 1.36453419 18.49822231 -0.08849969 0.05082153 0.10262033 +Sn 3.19790742 12.81376657 21.64788850 0.05139860 0.01624078 -0.09346258 +Sn 5.30049659 7.10377382 18.08107286 -0.02227676 -0.01030191 -0.07083548 +Sn 7.31114063 1.38774161 21.67648156 0.04711353 0.00886690 -0.04611604 +Sn 0.90501903 10.11394524 18.49822234 -0.03694969 0.19649534 0.09182407 +Sn 2.96281226 4.42355348 21.95827528 -0.04079461 0.02057670 0.01189707 +Sn -1.10878115 15.85318487 14.98660991 -0.05266408 -0.03703171 0.02210237 +Sn 0.02242799 12.61885907 20.10450985 -0.02532998 -0.06141537 -0.03866533 +Sn 2.03153018 6.90343929 16.53384126 0.01982202 -0.05545151 0.07442974 +Sn 4.04533036 1.16419966 20.04545369 0.00232318 -0.02993172 -0.13541310 +Sn 0.92402333 10.17070155 21.65333090 -0.03737860 -0.04250053 -0.11538928 +Sn 2.91881921 4.37470561 18.08107275 -0.01225291 -0.02263170 0.07317847 +Sn -1.10878115 15.85318487 18.08107289 -0.04092332 0.13115440 0.03981087 +Sn 6.46394312 11.91101092 18.24740529 -0.11144772 0.00513495 0.08778206 +Sn 8.93871384 6.08980806 21.54494668 0.04190439 -0.04701223 -0.12989653 +Sn 10.49154347 0.43253166 18.24740550 0.04513547 -0.04736685 -0.03736054 +Sn -0.25842750 5.30670814 18.33188956 0.08180275 -0.05809714 0.05585664 +Sn -4.39810009 16.91105857 18.48792201 0.01623543 0.05353677 0.01868070 +Sn -2.14219658 10.88985434 21.48673903 0.09828452 -0.02056502 -0.10475238 +Sn -0.00951890 5.27426686 21.79115351 0.00080872 -0.01453051 -0.03472159 +Sn -4.28602785 16.78518740 14.73579289 0.00085500 -0.04075569 -0.01354170 +Sn -2.27222768 11.04594777 18.24740533 0.01868393 -0.10737281 0.02585944 +Sn -1.24308799 8.15347634 20.18876431 -0.01832612 0.01357452 0.00524928 +Sn 0.96108995 2.71675514 23.59700338 0.02302463 0.02288912 -0.18149834 +Sn -3.25490323 13.84652875 16.53384136 0.04549052 0.02202983 -0.01549518 +H 3.79840635 9.00485140 23.59083081 -0.08012017 -0.24902432 -0.01698179 +H 2.37743061 6.53856587 23.91264946 0.11581234 0.14706687 -0.09593166 +C 3.62677994 7.93114428 23.38572803 -0.12276636 -0.06531751 0.12075505 +O 2.56399999 7.49296487 24.11454396 0.16886077 0.11298921 -0.12727654 +66 +Lattice="12.98721387 0.0 0.0 6.49360694 11.24725714 4.98389788 0.0 0.0 34.88728516" Properties=species:S:1:pos:R:3:forces:R:3 energy=-157.40489391 stress="0.007950118710158126 -1.0308875928892846e-05 4.5261426897985106e-06 -1.0308875928892846e-05 0.005702909954732502 0.0006245370809994533 4.5261426897985106e-06 0.0006245370809994533 0.002253775372278856" free_energy=-157.40489391 dataset=OC2020 index=9 pbc="T T T" +Sc 6.49360687 3.74908568 18.06662996 0.06605490 -0.07654600 -0.05166015 +Sc 9.74041034 9.37271425 18.06662967 0.00040329 -0.00600557 0.49121450 +Sc 3.24680353 1.87454289 15.57468097 -0.00149852 -0.15491558 0.20307984 +Sc 6.49360700 7.49817146 20.55857880 0.06463325 0.17912712 -0.09220633 +Sc 6.51306945 3.95401261 22.99353139 -0.01369134 0.06089367 -0.15165563 +Sc 9.74041034 9.37271425 23.05052779 -0.00235947 0.30603727 0.33555876 +Sc 3.24541124 1.85850059 20.63667738 -0.00021098 0.03942768 -0.07863818 +Sc 5.98599565 7.79966746 25.29177845 -0.06191694 0.09188878 -0.15808680 +Sc 12.98721381 3.74908568 18.06662996 -0.06514601 -0.07693446 -0.05275597 +Sc 16.23401728 9.37271425 18.06662967 -0.00000333 0.15042844 0.43010765 +Sc 9.74041047 1.87454289 15.57468097 0.00012421 -0.09577062 0.12776561 +Sc 12.98721394 7.49817146 20.55857880 -0.05991474 0.17575263 -0.08740158 +Sc 12.97407438 3.95752682 22.99509628 0.01210744 0.06024563 -0.15078973 +Sc 16.23401728 9.37271425 23.05052779 -0.00067899 -0.48715552 0.92702832 +Sc 9.73794816 2.09576171 20.71482540 0.00039156 0.00508043 -0.08433207 +Sc 13.49764508 7.80185258 25.29023030 0.04664026 0.07985605 -0.16333767 +Cd 4.86729100 0.93895387 13.08273198 0.16349287 -0.25174142 -0.01025048 +Cd 8.11409447 6.56258244 18.06662981 0.04961364 0.10043971 -0.17111754 +Cd 8.11409460 4.68467470 15.57468083 0.14464726 -0.23606036 0.03491006 +Cd 11.36089807 10.30830327 20.55857866 -0.09991260 -0.00539201 0.08166177 +Cd 6.49360700 1.87790785 15.57468097 -0.01044429 0.04136719 -0.14482925 +Cd 9.74041047 7.50153642 20.55857880 -0.00083684 -0.01560428 0.23844978 +Cd 3.24680340 3.74572072 18.06662996 0.00005221 -0.00090653 0.24724009 +Cd 6.49360687 9.36934929 18.06662967 0.02268110 0.17808602 -0.11128223 +Cd 1.62631581 0.93895387 13.08273198 -0.16280220 -0.25130999 -0.01052418 +Cd 4.87311928 6.56258244 18.06662981 -0.03139533 0.08266437 -0.11038578 +Cd 4.87311940 4.68467470 15.57468083 -0.14366909 -0.19221132 0.05117292 +Cd 8.11992287 10.30830327 20.55857866 0.09588601 -0.00679802 0.08518947 +Cd 4.86595104 0.98267162 18.10454985 -0.03186735 -0.03036940 -0.03900364 +Cd 8.08388822 6.61808439 23.19638117 0.01119626 0.01644020 -0.07833613 +Cd 8.09098963 4.73259803 20.55578339 -0.00161906 -0.00158573 -0.02439320 +Cd 11.50453308 10.34884435 25.66768805 -0.01039643 0.02780668 -0.14736604 +Cd 6.45927290 1.85411461 20.74992051 0.00408718 -0.01362059 -0.06104084 +Cd 9.73743952 7.72353073 25.64181544 -0.00105108 0.11404436 -0.15783397 +Cd 3.24910967 3.50486678 23.16413789 -0.00251446 0.12808742 -0.07577599 +Cd 6.49892670 9.52908531 22.95783013 0.03061685 0.01546515 0.00174728 +Cd 1.62512514 0.98144758 18.10432284 0.03323878 -0.02785364 -0.04006125 +Cd 4.90486249 6.50743286 22.87749110 -0.00126689 -0.03542643 -0.03863099 +Cd 4.85996381 4.61908576 20.53435188 0.00402419 0.03937461 0.01924538 +Cd 7.97434354 10.35253007 25.66892286 0.01208449 0.02201245 -0.14885045 +Cd 11.36089794 0.93895387 13.08273198 0.07414896 -0.24983492 -0.00907387 +Cd 14.60770141 6.56258244 18.06662981 0.03291841 0.08347317 -0.11143342 +Cd 14.60770153 4.68467470 15.57468083 0.14245680 -0.19247483 0.05137382 +Cd 17.85450500 10.30830327 20.55857866 -0.07711251 0.04467101 0.08542874 +Cd 12.98721394 1.87790785 15.57468097 0.00765656 0.04218757 -0.14288793 +Cd 16.23401741 7.50153642 20.55857880 0.00088392 0.05739612 -0.02557735 +Cd 9.74041034 3.74572072 18.06662996 0.00063083 0.11512145 0.32159379 +Cd 12.98721381 9.36934929 18.06662967 -0.02192699 0.17831708 -0.11140610 +Cd 8.11992274 0.93895387 13.08273198 -0.07339224 -0.24898699 -0.00913749 +Cd 11.36672621 6.56258244 18.06662981 -0.04883112 0.09958542 -0.17079236 +Cd 11.36672634 4.68467470 15.57468083 -0.14461914 -0.23648290 0.03565202 +Cd 14.61352981 10.30830327 20.55857866 0.07675946 0.04380297 0.08461676 +Cd 11.33120494 1.00314905 18.12690577 -0.01111971 -0.01099510 -0.01583133 +Cd 14.58182828 6.50743984 22.87779003 0.00113877 -0.03419480 -0.02834463 +Cd 14.62223092 4.62038099 20.53437495 -0.00478176 0.03784497 0.01500120 +Cd 17.83353819 10.62841033 25.81625765 -0.03069736 0.04220738 -0.10773979 +Cd 13.01806039 1.85712517 20.75055157 -0.00116041 -0.01415370 -0.06032381 +Cd 16.24406087 5.67788376 25.25061265 -0.00442083 0.11972278 -0.21380365 +Cd 9.74503574 3.99989884 23.23004117 -0.00422874 0.09338514 -0.12641359 +Cd 12.97925154 9.53019980 22.95617075 -0.02433268 0.01374633 0.00587765 +Cd 8.14659471 1.00389598 18.12448171 0.01462673 -0.01269592 -0.01146098 +Cd 11.39860411 6.62044755 23.19643963 -0.00789140 0.01380979 -0.07682161 +Cd 11.39135075 4.73134272 20.55635748 0.00105678 -0.00029605 -0.02453465 +Cd 14.63581230 10.62797203 25.81364539 0.02717387 0.04669963 -0.10592144 +C 16.91059664 8.31087453 25.24403699 -0.23192769 0.00357436 -0.03984158 +C 15.55854514 8.31091154 25.24264778 0.24821170 0.01625166 -0.04202375 +114 +Lattice="11.8414769 -0.0 -0.77180715 -3.88354954 14.61328324 1.23319884 0.0 0.0 30.40834335" Properties=species:S:1:pos:R:3:forces:R:3 energy=-597.43008508 stress="0.009890623483250868 5.614861609644579e-05 -0.00033089032327490074 5.614861609644579e-05 0.01068062330821898 0.0005255741027974436 -0.00033089032327490074 0.0005255741027974436 0.004699259152989383" free_energy=-597.47865124 dataset=OC2020 index=10 pbc="T T T" +Ti 2.65728114 1.63957355 11.33303607 0.05740040 0.59460203 0.80806134 +Ti 0.77411748 3.47093432 12.84887695 -0.00611927 -0.49781210 -0.14451544 +Ti 0.92419150 6.51066792 15.15139288 0.02111252 0.23220952 0.32528623 +Ti 0.98280250 1.03538707 16.05063404 0.01340939 -0.12434361 -0.12644653 +Ti 1.12048444 4.13391516 18.32680316 0.02408065 -0.00177901 -0.02230694 +Ti -0.86079178 5.83572026 19.88407190 0.13414133 0.02989398 0.16348450 +Ti 0.71550637 8.94621517 11.94963549 0.04238243 0.61393219 0.79452819 +Ti -1.16765729 10.77757594 13.46547637 -0.00763093 -0.54308119 -0.11672258 +Ti -1.01758327 13.81730954 15.76799230 0.03033569 0.22008837 0.31970409 +Ti -0.95897227 8.34202869 16.66723346 0.00076141 -0.21189857 -0.33329349 +Ti -0.79861564 11.40948865 18.96733320 -0.00358995 -0.01730513 -0.05937383 +Ti -2.69731026 13.18021335 20.42985558 0.00317362 0.02819975 -0.05128255 +Ti 6.60444018 1.63957355 11.07576701 0.04770527 0.61665345 0.81003445 +Ti 4.72127641 3.47093432 12.59160790 0.00673126 -0.53111309 -0.18444428 +Ti 4.87135043 6.51066792 14.89412383 -0.01878635 0.24124432 0.29581919 +Ti 4.92996143 1.03538707 15.79336499 -0.01442665 -0.17569558 -0.31271688 +Ti 5.10810478 4.09689811 18.06322439 0.00111925 -0.03730134 -0.04421161 +Ti 3.32621276 5.82647166 19.60663143 -0.09309810 0.07260549 0.18012894 +Ti 4.66266541 8.94621517 11.69236643 0.04422668 0.62189867 0.79079109 +Ti 2.77950164 10.77757594 13.20820732 -0.02269742 -0.54044317 -0.13952787 +Ti 2.92957566 13.81730954 15.51072325 0.01152385 0.24459936 0.31019488 +Ti 2.98818666 8.34202869 16.40996441 -0.03325936 -0.21914149 -0.34808176 +Ti 3.13048432 11.40776604 18.70498289 -0.00534326 -0.02068549 -0.05502410 +Ti 1.24525803 13.16668890 20.19165745 0.00767961 0.02152155 -0.05926941 +Ti 10.55159911 1.63957355 10.81849797 0.04323902 0.58599181 0.82183077 +Ti 8.66843534 3.47093432 12.33433885 -0.02840945 -0.52228001 -0.19223166 +Ti 8.81850935 6.51066792 14.63685478 0.06072773 0.25401801 0.30012183 +Ti 8.87712035 1.03538707 15.53609594 -0.03443231 -0.18215716 -0.31142018 +Ti 8.99698351 4.09739584 17.81349349 -0.01186483 -0.02668153 -0.06404464 +Ti 7.13956136 5.88716121 19.28152283 -0.00560442 0.03944915 -0.05959068 +Ti 8.60982434 8.94621517 11.43509739 0.05509129 0.61217027 0.80612470 +Ti 6.72666057 10.77757594 12.95093827 0.01199753 -0.52182471 -0.16367810 +Ti 6.87673458 13.81730954 15.25345420 0.00864972 0.26277275 0.29383787 +Ti 6.93534558 8.34202869 16.15269536 -0.03643730 -0.20624752 -0.60041591 +Ti 7.08301367 11.43904986 18.42391680 -0.00396953 -0.01569279 -0.07005739 +Ti 5.19485508 13.16356064 19.92016108 -0.00959995 0.02718008 -0.05244063 +Al -1.12442509 4.99080112 14.12876929 -0.01493059 0.09925741 -0.14855464 +Al 0.74481194 6.20857467 12.39925636 -0.03499253 -0.02705120 -0.57763669 +Al 2.63522025 4.52395231 10.99456595 0.03912571 -0.22963958 0.59684988 +Al 0.79617836 0.58655556 13.18734706 -0.03230205 -0.05534681 -0.32298354 +Al 3.03141897 2.55525386 17.07325733 -0.06748041 0.02071856 0.09793206 +Al 0.95349692 3.77302757 15.60101347 -0.00878650 -0.01559705 0.00189858 +Al 2.84390527 2.08840506 14.19632304 -0.01282762 -0.04670464 -0.10420456 +Al -0.93691139 5.45764993 17.00570388 -0.02067491 0.02439969 -0.00341886 +Al 3.23708596 0.13099756 20.21338710 0.01748455 -0.02773491 -0.11636394 +Al 1.16856133 1.40441952 18.99065382 0.01228142 0.00285336 0.00022423 +Al 1.11081559 6.95949957 18.01467956 0.04433788 0.04506068 0.54997810 +Al 11.02548948 3.03703832 19.29401880 0.02173259 0.02538448 -0.04665681 +Al -3.06619986 12.29744274 14.74536871 -0.01803272 0.08669623 -0.16705273 +Al -1.19696283 13.51521629 13.01585578 -0.02741669 0.00146247 -0.56472020 +Al 0.69344548 11.83059393 11.61116537 0.04453017 -0.25588926 0.58727158 +Al -1.14559641 7.89319718 13.80394648 -0.02243222 -0.05388159 -0.32590803 +Al 1.08964420 9.86189548 17.68985675 0.01299788 -0.16015606 0.25539496 +Al -0.98827785 11.07966919 16.21761289 0.01546382 -0.02759536 0.02758804 +Al 0.90213050 9.39504668 14.81292246 -0.00882704 -0.05521564 -0.10683844 +Al -2.87868616 12.76429155 17.62230330 0.03117936 0.12576106 0.00818125 +Al 1.31741218 7.41676177 20.92058701 -0.00650784 -0.15183014 -0.01448069 +Al -0.80536694 8.65716385 19.54892350 -0.01568841 -0.00399263 -0.02441611 +Al -0.83095918 14.26614119 18.63127898 0.02319488 0.12522547 0.23530088 +Al -2.69251142 10.31244449 20.72706991 -0.01316535 0.02524652 -0.10142503 +Al 2.82273395 4.99080112 13.87150024 -0.00542558 0.10165255 -0.15171500 +Al 4.69197087 6.20857467 12.14198732 -0.04121855 -0.02341839 -0.56315515 +Al 6.58237930 4.52395231 10.73729690 0.03841630 -0.23476658 0.59496160 +Al 4.74333729 0.58655556 12.93007802 -0.01532961 -0.05182366 -0.30874765 +Al 6.97857790 2.55525386 16.81598828 0.00068688 -0.16787161 0.10702131 +Al 4.90065597 3.77302757 15.34374441 0.02132259 -0.03409163 -0.08499023 +Al 6.79106432 2.08840506 13.93905399 -0.00916663 -0.06077128 -0.10825198 +Al 3.01024754 5.45764993 16.74843483 0.00569179 0.01816520 -0.00220065 +Al 7.17565689 0.10703017 19.96729635 0.00658430 -0.01387841 -0.09432021 +Al 5.14017771 1.33789430 18.67965510 0.00642204 -0.00195543 -0.03260697 +Al 5.05797452 6.95949957 17.75741051 0.14303732 0.21928485 0.00745647 +Al 3.28052464 3.04715466 19.80431596 -0.02843124 0.01837309 -0.05640434 +Al 0.88095918 12.29744274 14.48809966 -0.01149273 0.08016893 -0.16413112 +Al 2.75019610 13.51521629 12.75858674 -0.03013376 -0.01767603 -0.55881045 +Al 4.64060453 11.83059393 11.35389632 0.03677042 -0.24817483 0.58932843 +Al 2.80156252 7.89319718 13.54667744 -0.02912361 -0.05558573 -0.32393928 +Al 5.03680313 9.86189548 17.43258770 0.01322561 -0.05041068 0.15774366 +Al 2.95888120 11.07966919 15.96034383 -0.00313259 -0.03634283 0.01914523 +Al 4.84928955 9.39504668 14.55565341 0.01436285 -0.04604378 -0.10028807 +Al 1.06847277 12.76429155 17.36503425 -0.00358715 0.09558550 0.02707559 +Al 5.35884687 7.53036499 20.56807310 -0.01206937 -0.04430391 -0.09607171 +Al 3.21571056 8.65321402 19.27657675 0.02183792 0.00619454 -0.01548989 +Al 3.11619975 14.26614119 18.37400993 -0.01935880 0.09262053 0.23258260 +Al 1.28256630 10.23785625 20.50196951 -0.01404328 0.02312239 -0.09137342 +Al 6.76989288 4.99080112 13.61423119 -0.01275136 0.06886304 -0.16441939 +Al 8.63912992 6.20857467 11.88471826 -0.02986828 -0.01148997 -0.57099567 +Al 10.52953823 4.52395231 10.48002785 0.04092399 -0.22725324 0.60072398 +Al 8.69049622 0.58655556 12.67280897 -0.02069939 -0.05231223 -0.31343024 +Al 10.92573694 2.55525386 16.55871922 0.05210769 0.00678761 0.06483415 +Al 8.84781489 3.77302757 15.08647536 -0.02544198 -0.03792001 -0.07542790 +Al 10.73822324 2.08840506 13.68178494 0.00160826 -0.04804172 -0.10904509 +Al 6.95740658 5.45764993 16.49116578 -0.00925911 0.17362563 -0.16196792 +Al 11.11722967 0.12388615 19.69416328 0.00831568 -0.01868566 -0.11023517 +Al 9.03522182 1.33578049 18.42022532 0.00118446 -0.00190382 -0.01146097 +Al 9.00513345 6.95949957 17.50014146 -0.11438687 0.21223151 0.04556123 +Al 7.16101815 2.98112308 19.58896226 -0.01764814 0.01425200 -0.11106355 +Al 4.82811811 12.29744274 14.23083061 -0.00506195 0.09178367 -0.16853731 +Al 6.69735515 13.51521629 12.50131768 -0.04579129 -0.00573430 -0.56040416 +Al 8.58776346 11.83059393 11.09662727 0.03534476 -0.24696380 0.57843861 +Al 6.74872145 7.89319718 13.28940839 -0.01770167 -0.04035743 -0.30965599 +Al 8.98396217 9.86189548 17.17531864 0.02910320 -0.03662017 0.16054179 +Al 6.90604012 11.07966919 15.70307478 -0.00324706 -0.02417613 -0.05620387 +Al 8.79644847 9.39504668 14.29838436 -0.02847603 -0.05151346 -0.10553153 +Al 5.01563181 12.76429155 17.10776520 -0.03245509 0.11061896 -0.01769442 +Al 9.07985348 7.52484249 20.32640057 0.00138471 -0.03538185 -0.10342318 +Al 7.12267256 8.69151412 18.95040734 -0.01031472 0.01549352 -0.00620972 +Al 7.06335868 14.26614119 18.11674088 0.00458609 0.18592074 0.21199565 +Al 5.23601147 10.30626395 20.21190030 -0.00913074 0.01495189 -0.10681954 +H 0.21105248 4.08011022 22.18978293 0.07517360 0.04406323 -0.10562705 +H 2.58121397 4.08672215 22.06716304 -0.10456359 0.07527192 -0.13237647 +C 0.58528273 4.73352828 21.37992681 -0.05946082 0.06178850 0.01794653 +C 2.11853756 4.72988153 21.29314706 0.03991115 0.04396718 0.03539429 +O 0.12975635 6.06465590 21.63151462 -0.00542394 -0.13288197 -0.32686096 +O 2.59767395 6.06472678 21.47226118 -0.07228964 -0.11141479 -0.31567576 +70 +Lattice="8.2516937 0.0 0.0 0.0 22.05568271 -4.37913324 0.0 0.0 30.65393271" Properties=species:S:1:pos:R:3:forces:R:3 energy=-349.57109249 stress="0.005100649069463691 1.9949111468148073e-06 -3.718999467752064e-05 1.9949111468148073e-06 0.0046171287384697305 -0.00013516586572825368 -3.718999467752064e-05 -0.00013516586572825368 0.005231387614316136" free_energy=-349.6149796 dataset=OC2020 index=11 pbc="T T T" +Y 1.03146171 9.49104483 10.40044141 -0.00049147 0.05406954 0.55345026 +Y 1.03146171 20.51888619 10.40044137 0.00214129 -0.36515194 -0.24829667 +Y 3.09438514 7.05071720 12.59000821 0.04541305 0.19325209 0.03186924 +Y 3.09438514 18.07855855 8.21087471 0.00206570 -0.23148738 0.50962319 +Y 1.03146171 3.97712416 12.59000817 -0.01229234 -0.04104054 -0.17047347 +Y 1.03146171 15.00496551 8.21087497 -0.00113195 0.20671511 0.77069944 +Y 3.09438514 1.53679652 14.77957466 0.04538949 0.19523840 -0.32664300 +Y 3.09438514 12.56463788 10.40044146 0.00878946 0.26941388 0.37432178 +Y 1.03146171 9.49104483 14.77957457 0.00565901 -0.39651737 -0.28837212 +Y 1.03062177 20.53961456 14.63888585 -0.00930764 0.06630670 -0.14794935 +Y 3.27095232 7.02137035 16.95219872 0.01525465 0.01666789 -0.04827441 +Y 3.09438514 18.07855855 12.59000817 0.00294909 0.49421392 -0.23610090 +Y 1.03443174 3.84266963 16.74747928 -0.00074829 -0.06168899 -0.09016019 +Y 1.03146171 15.00496551 12.59000812 -0.00582725 -0.40006586 -0.10950410 +Y 3.08083165 1.49995758 18.97766630 -0.03637502 -0.13068291 -0.16604684 +Y 3.07790081 12.65465263 14.84031827 0.01415603 -0.00191634 0.00694016 +Y 5.15730856 9.49104483 10.40044141 -0.00293631 0.04631208 0.56282876 +Y 5.15730856 20.51888619 10.40044137 -0.00692711 -0.27512976 -0.24342446 +Y 7.22023199 7.05071720 12.59000821 -0.06167382 0.15717153 0.08099436 +Y 7.22023199 18.07855855 8.21087471 -0.00327324 -0.23003327 0.51105194 +Y 5.15730856 3.97712416 12.59000817 0.00589747 0.07770381 -0.32819074 +Y 5.15730856 15.00496551 8.21087497 0.00134279 0.19879712 0.76134987 +Y 7.22023199 1.53679652 14.77957466 -0.03809174 0.19317209 -0.32897584 +Y 7.22023199 12.56463788 10.40044146 -0.00975027 0.27558060 0.37442841 +Y 5.15730856 9.49104483 14.77957457 -0.01980094 -0.35891542 -0.35435040 +Y 5.15723479 20.54736471 14.64125023 0.00941063 0.08024680 -0.15654255 +Y 7.01567646 7.00298716 17.15792493 -0.07622412 -0.03961568 -0.02926401 +Y 7.22023199 18.07855855 12.59000817 -0.00205340 0.50408261 -0.23228190 +Y 5.13189128 3.98684189 16.89454826 0.01077081 -0.07464649 -0.03905350 +Y 5.15730856 15.00496551 12.59000812 0.00379444 -0.39917388 -0.08819157 +Y 7.23399680 1.50956481 18.97358880 0.03535691 -0.11598870 -0.16739332 +Y 7.23397106 12.65662331 14.84114181 -0.01170134 -0.01450114 0.00558963 +Ga 1.03146171 6.35291797 10.40044146 -0.00477881 -0.19254694 0.35914869 +Ga 1.03146171 17.38075932 10.40044141 -0.00086367 0.12520566 -0.37979227 +Ga 3.09438514 10.18884407 12.59000817 -0.01652308 0.00098521 -0.35097151 +Ga 3.09438514 21.21668542 8.21087497 -0.00214752 -0.06570731 0.45659586 +Ga 1.03146171 0.83899729 12.59000821 -0.00315647 -0.02493257 0.47129798 +Ga 1.03146171 11.86683864 12.59000817 0.00607484 0.06914659 -0.11621469 +Ga 3.09438514 4.67492339 10.40044146 0.03100135 0.37765569 0.26711463 +Ga 3.09438514 15.70276474 10.40044141 0.00032408 -0.17281144 -0.37924984 +Ga 1.03146171 6.35291797 14.77957461 -0.04793926 0.10495041 0.43238828 +Ga 1.03195805 17.40918116 14.56864482 0.00343804 -0.06213519 -0.09491365 +Ga 3.11669879 10.21890177 16.82106943 -0.02011557 0.03318155 -0.12800752 +Ga 3.09438514 21.21668542 12.59000813 -0.00722266 -0.20573680 0.05230714 +Ga 1.03146171 0.83899729 16.96914137 -0.00802098 0.01541260 -0.04388768 +Ga 1.02562075 11.68409562 16.87023724 -0.00209963 -0.12400219 -0.15377936 +Ga 3.09438514 4.67492339 14.77957461 0.02672318 -0.01145544 -0.12913381 +Ga 3.09249410 15.75928684 14.57375181 -0.01051313 0.00302650 -0.11217843 +Ga 5.15730856 6.35291797 10.40044146 -0.00989678 -0.15711251 0.32917158 +Ga 5.15730856 17.38075932 10.40044141 -0.00238780 0.12106296 -0.38655861 +Ga 7.22023199 10.18884407 12.59000817 0.01663672 -0.00629937 -0.34481895 +Ga 7.22023199 21.21668542 8.21087497 0.00358747 -0.06340444 0.45197777 +Ga 5.15730856 0.83899729 12.59000821 -0.00032554 -0.02787971 0.51561744 +Ga 5.15730856 11.86683864 12.59000817 -0.00547724 0.09440582 -0.12012996 +Ga 7.22023199 4.67492339 10.40044146 -0.01863387 0.38721903 0.26820198 +Ga 7.22023199 15.70276474 10.40044141 0.00079595 -0.17389213 -0.38239260 +Ga 5.15730856 6.35291797 14.77957461 0.12072853 0.14828342 -0.63186342 +Ga 5.15678458 17.40998972 14.57299255 -0.00368013 -0.04588097 -0.10303451 +Ga 7.19313078 10.20187037 16.79302826 0.01283419 0.05556150 -0.08128341 +Ga 7.22023199 21.21668542 12.59000813 0.00935834 -0.22358891 0.05106837 +Ga 5.15730856 0.83899729 16.96914137 0.00192179 0.04987288 0.00629967 +Ga 5.15808142 11.76967630 16.81729558 -0.00403518 -0.13920497 -0.15209331 +Ga 7.22023199 4.67492339 14.77957461 -0.07530333 0.02262296 -0.06701579 +Ga 7.22184486 15.76166489 14.57383908 0.01169704 -0.00214314 -0.11452580 +H 5.47721245 5.48787645 20.18847518 -0.05921828 0.08916621 -0.12153200 +H 4.74184189 7.10711490 19.97543863 0.03432259 0.02317600 -0.03465932 +H 6.89855844 7.59459534 20.24489173 -0.01486780 0.01580816 -0.05338216 +C 5.37459959 6.33760559 19.47966211 0.03476500 -0.03086916 0.17484098 +C 5.04862872 5.97888402 18.08099029 0.06619621 0.02954029 0.04011909 +O 6.81178899 6.96991929 19.50233017 0.02701688 0.07093124 -0.13838858 +66 +Lattice="8.942482 0.0 -0.0 -0.0 8.942482 -0.0 0.0 0.0 37.93973796" Properties=species:S:1:pos:R:3:forces:R:3 energy=-528.07244647 stress="0.01270186979125841 -0.0 -0.0 -0.0 0.012696650566429237 -0.0 -0.0 -0.0 0.01028001319965335" free_energy=-528.07244647 dataset=OC2020 index=12 pbc="T T T" +Zr 0.00000000 2.23562050 18.59365247 -0.00505881 0.00440974 0.01109909 +Zr 2.23562050 0.00000000 15.43200776 -0.00000000 0.00000000 -1.11793687 +Zr 8.92300626 2.25389616 24.94309753 0.00496834 -0.00404000 -0.03509847 +Zr 2.23562050 0.00000000 21.75529755 0.00000000 0.00000000 -0.50058161 +Zr 0.00000000 6.70686150 18.59365247 -0.00505881 -0.00440974 0.01109909 +Zr 2.23562050 4.47124100 15.43200776 -0.00000000 0.00000000 -1.13634220 +Zr 8.92300563 6.68858450 24.94308918 0.00496834 0.00404000 -0.03509847 +Zr 2.23562050 4.47124100 21.75529755 -0.00000000 0.00000000 -0.56720332 +Zr 4.47124100 2.23562050 18.59365247 0.00505881 0.00440974 0.01109909 +Zr 6.70686150 0.00000000 15.43200776 -0.00000000 0.00000000 -1.13676300 +Zr 4.49071352 2.25390439 24.94310132 -0.00496834 -0.00404000 -0.03509847 +Zr 6.70686150 0.00000000 21.75529755 -0.00000000 0.00000000 -0.57670787 +Zr 4.47124100 6.70686150 18.59365247 0.00505881 -0.00440974 0.01109909 +Zr 6.70686150 4.47124100 15.43200776 -0.00000000 0.00000000 -1.12896319 +Zr 4.49071987 6.68857690 24.94309146 -0.00496834 0.00404000 -0.03509847 +Zr 6.70686150 4.47124100 21.75529755 -0.00000000 0.00000000 -0.61762782 +Al 2.23562050 0.00000000 18.59365247 -0.00000000 0.00000000 0.12132735 +Al 0.00000000 2.23562050 15.43200776 -0.00550992 0.00555683 -0.55945707 +Al 2.23562104 8.94248155 24.78450905 -0.00000000 0.00000000 0.09219375 +Al 0.00000000 2.23562050 21.75529755 0.01778356 -0.01672864 -0.19573626 +Al 2.23562050 4.47124100 18.59365247 -0.00000000 0.00000000 0.11117328 +Al 0.00000000 6.70686150 15.43200776 -0.00550992 -0.00555683 -0.55945707 +Al 2.23562229 4.47124163 24.76994019 -0.00000000 0.00000000 -0.08892973 +Al 0.00000000 6.70686150 21.75529755 0.01778356 0.01672864 -0.19573626 +Al 6.70686150 0.00000000 18.59365247 -0.00000000 0.00000000 0.11153935 +Al 4.47124100 2.23562050 15.43200776 0.00550992 0.00555683 -0.55945707 +Al 6.70686302 8.94247744 24.76966171 -0.00000000 0.00000000 -0.08890065 +Al 4.47124100 2.23562050 21.75529755 -0.01778356 -0.01672864 -0.19573626 +Al 6.70686150 4.47124100 18.59365247 -0.00000000 0.00000000 0.10154897 +Al 4.47124100 6.70686150 15.43200776 0.00550992 -0.00555683 -0.55945707 +Al 6.70685917 4.47124449 24.77733730 -0.00000000 0.00000000 -0.07179009 +Al 4.47124100 6.70686150 21.75529755 -0.01778356 0.01672864 -0.19573626 +Ru 0.00000000 0.00000000 17.01283031 -0.01744026 0.00000000 -0.11366946 +Ru 0.00000000 0.00000000 13.85118522 -0.00641716 0.00000000 1.08419070 +Ru 2.23562050 2.23562050 13.85118522 -0.00000000 0.00566399 1.07872779 +Ru 2.23562050 2.23562050 17.01283031 -0.00000000 0.01737321 -0.11093969 +Ru 0.00361026 8.94247914 23.49560130 -0.01633134 0.00000000 -0.03849239 +Ru 0.00000000 0.00000000 20.17447501 -0.01629304 0.00000000 0.28871175 +Ru 2.23562050 2.23562050 20.17447501 -0.00000000 0.01772743 0.29092176 +Ru 2.23561853 2.23266090 23.49772517 -0.00000000 0.00994381 -0.05284609 +Ru 0.00000000 4.47124100 17.01283031 -0.00135851 0.00000000 -0.09358338 +Ru 0.00000000 4.47124100 13.85118522 0.00369555 0.00000000 1.07239778 +Ru 2.23562050 6.70686150 13.85118522 -0.00000000 -0.00566399 1.07872779 +Ru 2.23562050 6.70686150 17.01283031 -0.00000000 -0.01737321 -0.11093969 +Ru 8.93934542 4.47124333 23.46701750 0.03165012 0.00000000 -0.01749288 +Ru 0.00000000 4.47124100 20.17447501 0.01577967 0.00000000 0.27857605 +Ru 2.23562050 6.70686150 20.17447501 -0.00000000 -0.01772743 0.29092176 +Ru 2.23561719 6.70981967 23.49773769 -0.00000000 -0.00994381 -0.05284609 +Ru 4.47124100 0.00000000 17.01283031 0.01744026 0.00000000 -0.11366946 +Ru 4.47124100 0.00000000 13.85118522 0.00641716 0.00000000 1.08419070 +Ru 6.70686150 2.23562050 13.85118522 -0.00000000 -0.00372816 1.06768543 +Ru 6.70686150 2.23562050 17.01283031 -0.00000000 0.00122446 -0.09283724 +Ru 4.46763432 0.00000608 23.49561154 0.01633134 0.00000000 -0.03849239 +Ru 4.47124100 0.00000000 20.17447501 0.01629304 0.00000000 0.28871175 +Ru 6.70686150 2.23562050 20.17447501 -0.00000000 -0.01429926 0.27606668 +Ru 6.70686409 2.23784011 23.46528707 -0.00000000 -0.02098220 -0.00697499 +Ru 4.47124100 4.47124100 17.01283031 0.00135851 0.00000000 -0.09358338 +Ru 4.47124100 4.47124100 13.85118522 -0.00369555 0.00000000 1.07239778 +Ru 6.70686150 6.70686150 13.85118522 0.00000000 0.00372816 1.06768543 +Ru 6.70686150 6.70686150 17.01283031 -0.00000000 -0.00122446 -0.09283724 +Ru 4.47437632 4.47124279 23.46700308 -0.03165012 0.00000000 -0.01749288 +Ru 4.47124100 4.47124100 20.17447501 -0.01577967 0.00000000 0.27857605 +Ru 6.70686150 6.70686150 20.17447501 -0.00000000 0.01429926 0.27606668 +Ru 6.70686552 6.70464341 23.46529542 -0.00000000 0.02098220 -0.00697499 +N 2.23561782 0.00000286 26.90852961 -0.00000000 0.00000000 1.26003165 +N 2.23562372 8.94247637 28.05945547 -0.00000000 0.00000000 -1.47018079 +81 +Lattice="12.3851269 0.0 -0.0 -6.19256345 7.20386875 -2.46165545 0.0 0.0 30.4513967" Properties=species:S:1:pos:R:3:forces:R:3 energy=-434.48588753 stress="0.006705172569947914 2.590725607971623e-07 -4.5149828714814317e-07 2.590725607971623e-07 0.00707638218708927 -0.0015375729229964307 -4.5149828714814317e-07 -0.0015375729229964307 0.004425248906989919" free_energy=-434.48588753 dataset=OC2020 index=13 pbc="T T T" +Ti 1.62283612 2.69225973 14.69607350 0.00605871 0.35591124 -0.18253426 +Ti -1.47344560 4.49322691 12.17744734 -0.24399034 -0.02061382 -0.90376287 +Ti 4.65890755 0.85799799 17.20533821 0.91385819 0.03928767 0.45950575 +Ti -4.56972733 6.29419410 9.65882118 -0.01738839 0.12566116 1.39231770 +Ti -1.62283600 2.69225973 14.69607350 -0.00424113 0.35525975 -0.18439061 +Ti 1.47344573 4.49322691 12.17744734 0.24418631 -0.02050953 -0.90373182 +Ti 1.42816292 0.87894215 17.16589188 0.14749547 -0.05967072 0.04988142 +Ti -1.62283600 6.29419410 9.65882118 0.00674822 0.11124815 1.39601059 +Ti 3.09628179 0.03425576 14.60682840 0.09279465 -0.16502336 0.03635514 +Ti 0.00000006 1.83522295 12.08820225 -0.00029237 -0.38528621 0.92269270 +Ti 0.00004991 5.42045955 14.87293916 -0.00128850 0.02605768 -0.02277543 +Ti 9.23743241 3.25043212 16.78894349 0.29345899 0.11317228 0.11567779 +Ti 3.09628179 1.74832931 12.20972173 -0.02597084 0.01514142 0.48890065 +Ti 0.00045212 3.48245785 17.15113737 0.00105203 0.21838064 -0.13734622 +Ti 0.00000006 7.15123087 12.26669243 -0.00093937 -0.16493065 0.01856857 +Ti -3.12715364 5.45407079 14.66635137 0.09479960 -0.21866232 0.19542971 +Ti 7.81539957 2.69225973 14.69607350 -0.30270189 0.30861481 -0.07551596 +Ti 4.71911785 4.49322691 12.17744734 -0.31647372 -0.04381534 -0.89560958 +Ti 10.95677808 0.87900281 17.16583065 -0.14700638 -0.05956439 0.04922882 +Ti 1.62283612 6.29419410 9.65882118 -0.00669748 0.11093074 1.39614335 +Ti 4.56972745 2.69225973 14.69607350 0.30034758 0.30931670 -0.07334638 +Ti 7.66600918 4.49322691 12.17744734 0.31667705 -0.04329175 -0.89535962 +Ti 7.72587591 0.85767828 17.20468526 -0.91350191 0.04006811 0.46346385 +Ti 4.56972745 6.29419410 9.65882118 0.01767408 0.12566364 1.39238177 +Ti 9.28884524 0.03425576 14.60682840 -0.09238296 -0.16312455 0.03738203 +Ti 6.19256351 1.83522295 12.08820225 -0.00033548 -0.33708547 0.92884354 +Ti 6.19233080 5.50415821 14.92148808 0.00084204 -0.20833073 0.15745422 +Ti 3.14768483 3.25197000 16.79029622 -0.29248299 0.11063940 0.10725435 +Ti 9.28884524 1.74832931 12.20972173 0.02581887 0.01534531 0.48877741 +Ti 6.19222670 3.47955015 17.16789048 -0.00276857 -0.24643316 0.05598583 +Ti 6.19256351 7.15123087 12.26669243 -0.00067871 -0.20179871 -0.06844233 +Ti 3.12710812 5.45379365 14.66643480 -0.09512710 -0.21753410 0.19715259 +H -4.64442253 6.29419410 11.56203348 -0.00619107 0.01860608 -0.19569611 +H 4.64442265 0.89129254 11.50506277 -0.07416888 0.09695348 -0.52179534 +H -1.54814080 4.49322691 14.08065963 0.04813981 0.17182315 0.19161252 +H 1.46298655 2.65701011 16.62355545 -0.00719832 -0.16521177 -0.10010227 +H 1.54814092 0.89129254 15.31148736 -0.09123731 -0.09310830 -0.05712250 +H -1.54814080 2.69225973 12.79286120 0.06654236 0.04082587 -0.20984180 +H -1.66001212 6.28214167 15.54040667 0.15148376 0.17730537 -0.02773032 +H 1.54814092 4.49322691 10.27423505 -0.12409846 0.17334476 -0.04288374 +H -1.54814080 6.29419410 11.56203348 -0.01203000 0.02660133 -0.18326414 +H 1.54814092 0.89129254 11.50506277 0.08021747 0.10054154 -0.51703720 +H 1.54814092 4.49322691 14.08065963 -0.04831513 0.17116876 0.19136346 +H -1.46211916 2.65751964 16.62380613 0.00497228 -0.16764942 -0.10070587 +H 4.64442265 0.89129254 15.31148736 0.05268551 -0.16122378 0.02507471 +H 1.54814092 2.69225973 12.79286120 -0.06661873 0.04082592 -0.20955681 +H -4.56278361 6.42208193 15.56786129 -0.09822879 -0.26365184 0.01730976 +H -1.54814080 4.49322691 10.27423505 0.12414779 0.17334066 -0.04287344 +H -3.09628166 5.39371051 12.82134655 -0.02359796 -0.00826965 -0.10023108 +H 0.00000006 7.19467769 10.30272040 0.00004576 -0.14722246 -0.24270809 +H 0.00000093 3.54419702 15.26898613 0.00040452 0.10745220 0.31938340 +H 3.03210621 1.71655355 18.06368679 0.03767758 -0.04817953 -0.18335101 +H 3.07374550 0.03309717 16.61769373 -0.19658676 -0.03155864 -0.22423824 +H 0.00000006 1.79177613 14.05217428 0.00019610 -0.14873336 -0.40724063 +H -0.00019135 5.28559232 16.77517227 -0.00027431 0.09383908 -0.10253259 +H 3.09628179 3.59274332 11.53354812 0.00711642 -0.21613609 0.05483433 +H 1.54814092 6.29419410 11.56203348 0.01194112 0.02660828 -0.18344954 +H 10.83698610 0.89129254 11.50506277 -0.08013485 0.10055937 -0.51702059 +H 4.64442265 4.49322691 14.08065963 0.22554616 0.19443174 0.17846835 +H 7.59792232 2.59409765 16.64858977 0.32032946 -0.01331406 -0.51391358 +H 7.74070437 0.89129254 15.31148736 -0.05322707 -0.16144877 0.02318054 +H 4.64442265 2.69225973 12.79286120 0.08377603 0.03907640 -0.23198051 +H 4.56260297 6.42216254 15.56799849 0.09787477 -0.26369333 0.01698130 +H 7.74070437 4.49322691 10.27423505 -0.11528894 0.17393304 -0.03988676 +H 4.64442265 6.29419410 11.56203348 0.00624014 0.01861741 -0.19574450 +H 7.74070437 0.89129254 11.50506277 0.07416238 0.09698841 -0.52180342 +H 7.74070437 4.49322691 14.08065963 -0.22579546 0.19483580 0.17881401 +H 4.78617086 2.59374329 16.64810884 -0.31519085 -0.01071710 -0.51145067 +H 10.83698610 0.89129254 15.31148736 0.09152203 -0.09328296 -0.05729208 +H 7.74070437 2.69225973 12.79286120 -0.08368894 0.03897987 -0.23227189 +H 1.65971315 6.28198794 15.54020798 -0.15035238 0.17765476 -0.02783461 +H 4.64442265 4.49322691 10.27423505 0.11529836 0.17390379 -0.03987901 +H 3.09628179 5.39371051 12.82134655 0.02362685 -0.00860712 -0.10023681 +H 6.19256351 7.19467769 10.30272040 -0.00002224 -0.14802136 -0.26150206 +H 6.19245911 3.60465751 15.26442748 0.00034074 -0.00898651 0.31863254 +H 9.35277095 1.71585773 18.06370257 -0.03769396 -0.04782159 -0.18384246 +H 9.31124262 0.03265045 16.61776446 0.19688495 -0.03014122 -0.22447129 +H 6.19256351 1.79177613 14.05217428 -0.00028897 -0.12591438 -0.32344832 +H 6.19269405 5.35369316 16.80666847 -0.00004840 -0.26082849 0.18301771 +H 9.28884524 3.59274332 11.53354812 -0.00708769 -0.21609299 0.05486932 +O 6.19260686 1.61273838 18.15319200 -0.00135051 0.38657376 -0.12519531 +103 +Lattice="9.78693267 0.0 -0.32900945 -1.15087948 14.3928277 0.32900945 0.0 0.0 34.56383114" Properties=species:S:1:pos:R:3:forces:R:3 energy=-313.26983629 stress="0.012184038436569353 -0.0014825603427005144 -0.0007027834917711965 -0.0014825603427005144 0.010602423646350589 -0.0004504054363492558 -0.0007027834917711965 -0.0004504054363492558 0.0074801334349866464" free_energy=-313.26983629 dataset=OC2020 index=14 pbc="T T T" +Zn 2.54506902 5.49819634 21.55948953 -0.10498432 0.03538805 -0.11156445 +Zn 4.53687028 1.39191453 19.72830180 0.05041943 -0.05914775 -0.39456057 +Zn 1.02794240 4.47609184 18.26257684 0.04910773 -0.05899060 -0.04888169 +Zn 1.04264563 3.35459795 20.73772061 -0.00953332 -0.00685134 -0.06073675 +Zn 2.49468652 6.53221004 19.07769185 -0.00066199 0.06964885 0.00019243 +Zn 4.63728569 0.49398228 22.09834470 -0.04507207 0.00147099 -0.18673350 +Zn 0.10910866 5.96714647 20.31562646 0.02823491 -0.00960617 -0.01975488 +Zn 2.04903428 1.90594401 18.58788216 -0.00057998 -0.04967519 -0.03566557 +Zn 3.38934207 2.88237791 21.77994834 -0.01103558 -0.04283839 -0.21218526 +Zn 2.98792059 0.36385529 16.46784277 0.05291596 -0.03376983 0.02071257 +Zn 4.37245893 3.44803274 14.83761309 0.03060576 0.09372409 -0.49703472 +Zn 0.86353105 6.53221004 13.37188812 -0.13424238 0.25700001 0.13431612 +Zn 0.94573672 5.50415094 15.81723248 -0.02191942 -0.04605700 0.04145723 +Zn 2.90571490 1.39191453 14.02249807 0.05035752 0.02739683 -0.60344552 +Zn 4.45466461 2.41997364 17.28295744 -0.02496622 -0.01088139 0.00905558 +Zn 0.50008458 0.87788491 15.32742278 -0.09570835 0.10027551 -0.27030891 +Zn 1.88462293 3.96206221 13.69719310 -0.07793337 -0.06951338 -0.21217729 +Zn 3.43357272 4.99012146 16.95765247 -0.00830696 0.03204155 -0.02991495 +Zn 1.83296962 12.75775757 21.74090596 -0.02823144 0.01142790 -0.08565388 +Zn 3.96143054 8.58832838 19.89280653 -0.05240570 -0.13358246 -0.49714690 +Zn 0.45250266 11.67250569 18.42708156 0.07345891 -0.04199131 0.29903416 +Zn 0.44849138 10.56485511 21.06466223 0.01721798 0.01879818 -0.00295803 +Zn 1.91924678 13.72862389 19.24219658 -0.02745266 -0.12900328 0.09791156 +Zn 4.17455043 7.72959399 22.26721580 -0.02280510 0.04461351 -0.19123076 +Zn -0.53532210 13.19631192 20.53167917 0.04004545 0.02740635 -0.06449659 +Zn 1.47359454 9.10235786 18.75238688 -0.00190679 -0.00959485 0.20779920 +Zn 2.86447527 10.07749382 21.92372115 -0.05371779 -0.04754904 -0.11869261 +Zn 2.41248085 7.56026914 16.63234749 0.07879654 -0.02624000 -0.00540817 +Zn 3.79701919 10.64444659 15.00211781 0.02889227 0.07490676 -0.51538670 +Zn 0.28809131 13.72862389 13.53639285 -0.14562081 0.24426094 0.10439662 +Zn 0.37029698 12.70056479 15.98173720 -0.02935581 -0.03740341 0.06148574 +Zn 2.33027516 8.58832838 14.18700279 0.06312206 0.02008157 -0.59558176 +Zn 3.87922487 9.61638749 17.44746217 -0.04553658 -0.03911399 0.00438502 +Zn -0.07535516 8.07429876 15.49192751 -0.10721278 0.11850774 -0.29224365 +Zn 1.30918319 11.15847606 13.86169782 -0.07120105 -0.07051426 -0.21763606 +Zn 2.85813298 12.18653531 17.12215720 -0.00852264 0.03103533 -0.05612172 +Zn 7.37211116 5.51733131 21.36189069 -0.03413371 -0.01599371 -0.14348111 +Zn 9.43033662 1.39191453 19.56379708 -0.04468733 -0.01470153 -0.39690974 +Zn 5.92140873 4.47609184 18.09807211 0.04523706 -0.00611971 0.07171089 +Zn 5.93453719 3.37039120 20.60189586 0.00561754 -0.01034048 -0.05685725 +Zn 7.38815286 6.53221004 18.91318713 -0.00103081 -0.02366917 -0.16883635 +Zn 9.54694089 0.51659946 21.93822487 -0.00598969 0.04520274 -0.18149943 +Zn 4.96625627 5.95327798 20.24367609 0.03434828 -0.04047155 -0.02434099 +Zn 6.94250062 1.90594401 18.42337743 0.03170776 -0.01745436 0.01505384 +Zn 8.25546767 2.89932907 21.62864093 -0.01804077 -0.03774853 -0.19084492 +Zn 7.88138692 0.36385529 16.30333804 0.05752114 -0.02244215 0.00475342 +Zn 9.26592526 3.44803274 14.67310836 0.01358051 0.08518002 -0.49331504 +Zn 5.75699738 6.53221004 13.20738340 -0.14533176 0.22968092 0.12042754 +Zn 5.83920306 5.50415094 15.65272775 -0.03480242 -0.06257852 0.04755798 +Zn 7.79918124 1.39191453 13.85799334 0.05560536 0.05403025 -0.59279572 +Zn 9.34813094 2.41997364 17.11845272 -0.02612519 -0.02366622 0.00769206 +Zn 5.39355091 0.87788491 15.16291806 -0.08954897 0.09223301 -0.26179762 +Zn 6.77808927 3.96206221 13.53268837 -0.05811166 -0.07397270 -0.21967104 +Zn 8.32703906 4.99012146 16.79314775 -0.03538217 -0.01551952 -0.05294902 +Zn 6.82043543 12.74569796 21.49820738 -0.02562194 0.06261126 -0.11257311 +Zn 8.85489688 8.58832838 19.72830180 0.16898232 -0.06800670 -0.02870054 +Zn 5.34596899 11.67250569 18.26257684 -0.01801720 0.04850937 0.07528474 +Zn 5.35828741 10.57680202 20.73481484 0.01762848 -0.00252683 -0.08606218 +Zn 6.81271312 13.72862389 19.07769185 -0.14632202 0.07713762 -0.20906040 +Zn 8.77582413 7.59814372 22.18015711 0.11129412 0.00136267 -0.01276436 +Zn 4.34672337 13.13883661 20.46959177 -0.00391531 -0.00188390 -0.06356044 +Zn 6.36706088 9.10235786 18.58788216 -0.02731911 -0.03692600 -0.01762116 +Zn 7.66441655 10.06399061 21.76425664 0.00739389 -0.04800529 -0.18915805 +Zn 7.30594718 7.56026914 16.46784277 0.04135689 -0.01397481 -0.00857854 +Zn 8.69048552 10.64444659 14.83761309 0.02194108 0.07762518 -0.50785933 +Zn 5.18155764 13.72862389 13.37188812 -0.16736058 0.26115110 0.12630042 +Zn 5.26376332 12.70056479 15.81723248 -0.00315539 -0.04652643 0.08144203 +Zn 7.22374150 8.58832838 14.02249807 0.07845605 0.01658703 -0.59140999 +Zn 8.77269120 9.61638749 17.28295744 -0.01647077 -0.03636752 0.02675703 +Zn 4.81811117 8.07429876 15.32742278 -0.10091054 0.10711209 -0.24312519 +Zn 6.20264953 11.15847606 13.69719310 -0.07933313 -0.06045970 -0.21925144 +Zn 7.75159932 12.18653531 16.95765247 -0.00450795 0.01808669 -0.07084327 +H 0.86039533 11.54896600 22.52646882 0.02069791 0.00651069 -0.09453076 +H 0.53968263 5.20840021 23.39776936 0.11375357 0.08925950 -0.00956300 +H 1.19251729 7.25112185 25.37096007 -0.00969575 0.23623941 -0.21078099 +Rh 0.00685051 7.04623966 17.93727186 -0.01985463 0.19214053 -0.24496983 +Rh 2.10397040 0.80954374 21.02146062 0.03531929 0.02159476 -0.06660089 +Rh 3.51577841 3.96206221 19.40299682 0.00294401 0.07566550 0.35380959 +Rh 0.41787890 1.90594401 12.88207842 0.34293295 -0.32022235 1.81835313 +Rh 1.96682861 2.93400311 16.14253745 0.06216268 -0.03005928 0.17219365 +Rh 3.35136705 6.01818056 14.51230811 -0.34350179 -0.09882144 0.27527228 +Rh -0.56858923 14.24265351 18.10177659 -0.01471977 0.05685435 -0.24371074 +Rh 1.58798828 7.93856403 21.34604256 0.02027701 -0.00226495 0.00155135 +Rh 2.94033867 11.15847606 19.56750155 0.10676832 -0.03372428 0.14138992 +Rh -0.15756084 9.10235786 13.04658315 0.34601177 -0.31485487 1.81130362 +Rh 1.39138887 10.13041696 16.30704218 -0.01390430 0.00747466 0.22744140 +Rh 2.77592731 13.21459441 14.67681284 -0.27893844 -0.07498296 0.25825977 +Rh 4.90031685 7.04623966 17.77276714 0.07241846 0.03666092 -0.05279039 +Rh 7.00137408 0.78027707 20.85538430 0.04519126 -0.03605010 -0.06004586 +Rh 8.40924474 3.96206221 19.23849210 0.11232238 0.10746192 0.19008434 +Rh 5.31134524 1.90594401 12.71757370 0.37337611 -0.32981359 1.83027679 +Rh 6.86029494 2.93400311 15.97803273 0.01583215 -0.07678572 0.23105621 +Rh 8.24483338 6.01818056 14.34780339 -0.29376279 -0.03790771 0.28003428 +Rh 4.32487711 14.24265351 17.93727186 0.06736465 0.00706169 0.01945412 +Rh 6.45441736 7.95183365 21.02011993 0.01520679 0.01264375 -0.04072164 +Rh 7.83380500 11.15847606 19.40299682 0.15103848 0.28227515 0.22203265 +Rh 4.73590550 9.10235786 12.88207842 0.34919423 -0.31442907 1.81313983 +Rh 6.28485520 10.13041696 16.14253745 0.07249553 -0.05036394 0.21439071 +Rh 7.66939364 13.21459441 14.51230811 -0.31240152 -0.06755854 0.25603618 +C 0.96473037 7.92969042 24.49561671 -0.16359240 0.19768518 -0.01071698 +C 0.88550694 7.20604927 23.22616264 0.00333491 0.00880882 0.01815063 +O 0.73217250 9.14275594 24.67448881 0.16494571 -0.41785684 -0.09938158 +O 1.32535173 5.79549027 23.44240264 -0.08203029 0.08454367 -0.08875685 +42 +Lattice="9.86755621 0.0 -0.70386493 -1.76896403 9.70769962 -0.70386493 0.0 0.0 36.84381123" Properties=species:S:1:pos:R:3:forces:R:3 energy=-108.86209428 stress="0.002195131781565939 0.0007117302644390204 -0.00027411736277908373 0.0007117302644390204 0.002353971741340741 6.49096726602291e-05 -0.00027411736277908373 6.49096726602291e-05 0.002332481570061867" free_energy=-108.86209428 dataset=OC2020 index=15 pbc="T T T" +Cs 1.11157146 1.33242934 20.75718461 -0.11442565 -0.13347292 -0.31531917 +Cs 6.51063294 7.80422912 13.67806270 0.01385433 0.02054388 -0.17475190 +Hg 0.64371976 5.12780206 22.01528211 -0.02856713 0.02099119 -0.04621776 +Hg 5.16086755 6.18627915 20.05331968 0.09699617 0.14290650 -0.51715619 +Hg -1.05406051 6.61655770 18.50801502 0.03022116 -0.01781035 -0.51355859 +Hg 6.69833019 0.14917065 18.50801502 -0.03368419 -0.00142594 -0.32393258 +Hg 5.28961777 2.77193140 22.30318977 -0.00041905 0.01641036 -0.00814284 +Hg 8.67626491 2.52010077 15.92723229 0.09563209 -0.06121614 -0.31755041 +Hg 2.46133685 2.95037931 14.38192763 0.11555127 0.13483179 -0.84274733 +Hg 6.11396500 3.38065785 12.13275804 0.64904214 -0.51145272 -0.51437883 +Hg 2.22983546 6.62097043 12.13275804 -0.61822014 0.54898584 -0.51127262 +Hg 0.92387421 8.98748781 15.92723229 -0.05748368 0.07629977 -0.28992469 +H 4.01851760 6.31219520 25.13984119 -0.14203658 0.02010662 0.05352585 +H 2.78985204 4.77954261 26.30787885 -0.02737712 0.10217083 0.05046246 +H 1.59616762 8.13073993 26.03759518 0.06324218 -0.04751182 -0.00832363 +H 3.01234028 8.68691277 24.96704108 -0.01905263 -0.03761840 0.01229400 +C 2.99230514 6.51946507 25.47715246 -0.09079679 -0.15370365 0.20517832 +C 2.41692953 7.85953845 25.36563556 -0.02946730 -0.09717904 -0.06232980 +Cl 8.44860144 7.16424543 20.09214721 0.09389391 -0.10505087 -0.21533407 +Cl 1.49936122 9.52265465 22.40311431 -0.15306590 0.09488398 0.12742483 +Cl -0.59772049 4.39043656 23.82303802 0.09263820 0.05566770 -0.12706438 +Cl 5.60992498 2.70157446 24.59155371 0.00318143 -0.00627920 -0.19933483 +Cl 8.22379861 3.22513818 18.16450689 0.09808544 -0.11326115 -0.19024404 +Cl 5.53359610 9.59607175 20.09214721 -0.09565448 0.07386018 -0.29583644 +Cl 1.76946477 0.56483134 24.35600912 0.17784347 -0.06166191 -0.17918162 +Cl 5.13808757 6.02370382 22.37365132 -0.01850188 -0.09046440 -0.12591249 +Cl 4.78813908 2.77648665 20.01449213 0.05411342 0.00914732 0.33773118 +Cl 1.69860382 8.66874413 18.16450689 -0.16259465 0.07325301 -0.23054277 +Cl 1.87313374 5.20831297 20.01449213 -0.13145626 0.06915518 0.30529385 +Cl 5.74907066 3.92834549 14.42075555 -0.25161039 0.23733454 0.66400697 +Cl -0.60159421 5.91152028 16.27074078 -0.15230367 0.21013370 0.58692786 +Cl 5.92360058 0.46791433 16.27074078 0.23772428 -0.09905435 0.57573952 +Cl 7.86039833 9.42217909 16.51375890 0.00894396 -0.01265414 0.17138444 +Cl 3.75530388 9.69693796 11.78924992 -0.02954261 -0.06643085 -0.08453367 +Cl 2.83406532 6.36017181 14.42075555 0.27791237 -0.20854489 0.66076026 +Cl 5.32537506 6.38347262 17.69887952 -0.05518314 -0.03757058 0.58833104 +Cl 2.29682942 2.75318593 16.73636814 -0.13765430 -0.16726656 0.97698221 +Cl 0.31964435 9.24828642 13.63923515 0.10329968 -0.04109703 0.56690120 +Cl 8.86662933 5.43284429 11.78924992 -0.05907158 -0.04083980 -0.08029888 +Cl 9.04115926 1.97241313 13.63923515 -0.06318228 0.09731590 0.57515365 +O 2.52507118 5.69853200 26.50494513 0.18482755 0.08274592 -0.30785008 +O 2.07506456 6.81198971 24.39774711 0.07434833 0.02482252 0.02364199 +67 +Lattice="12.73563756 0.0 0.0 0.0 17.65680199 3.67646189 0.0 0.0 29.41169511" Properties=species:S:1:pos:R:3:forces:R:3 energy=-268.54311338 stress="0.005576531054072413 -0.00015663862943817588 -3.440677468659765e-05 -0.00015663862943817588 0.0028754099205989363 -0.00017674294227224815 -3.440677468659765e-05 -0.00017674294227224815 0.0037998842081218816" free_energy=-268.55160923 dataset=OC2020 index=16 pbc="T T T" +Ga 3.18390939 3.16335980 12.86761654 1.19068591 -0.93206204 0.86872210 +Ga 0.00000000 3.16335980 14.70584748 -0.38126736 -0.43900889 -0.47778463 +Ga 3.18390939 11.99176080 16.54407843 0.46601371 -0.44112348 -0.56604351 +Ga 0.00000000 11.99176080 14.70584748 -0.98703791 -0.88856063 0.51743322 +Ga 3.18390939 5.66504119 12.86761668 1.16266471 0.91092248 0.86339094 +Ga 0.00000000 5.66504119 14.70584763 -0.37981503 0.40729280 -0.46392873 +Ga 3.18390939 14.49344219 16.54407857 0.37527608 0.46374436 -0.51488285 +Ga 0.00000000 14.49344219 14.70584763 -0.97877926 0.93182699 0.53290947 +Ga 3.20116618 3.13230396 16.65492235 0.00856233 -0.06591505 0.08222779 +Ga 0.34495735 3.11818046 18.01053043 0.14598395 -0.06806721 -0.10007348 +Ga 3.06628775 12.06346754 19.96300423 -0.17177476 -0.15237019 -0.09332718 +Ga 0.31960694 12.06333777 18.55642701 0.01988737 -0.10831749 0.08911977 +Ga 3.19275047 5.66283480 16.65491655 0.01033902 0.07306507 0.09932967 +Ga 0.34559146 5.61366237 17.99526742 0.13155514 0.10899136 -0.09197684 +Ga 2.95559150 14.54997574 19.93678099 -0.11717959 0.13205114 -0.12352553 +Ga 0.09709204 14.58069221 18.54408031 0.04073639 0.08092483 0.02330712 +Ga 9.55172817 3.16335980 12.86761654 1.19077135 -0.93060665 0.86858627 +Ga 6.36781878 3.16335980 14.70584748 -0.37554471 -0.44857375 -0.47770240 +Ga 9.55172817 11.99176080 16.54407843 0.05489197 -0.65375033 -1.11242317 +Ga 6.36781878 11.99176080 14.70584748 -1.13465668 -0.91647729 0.48693979 +Ga 9.55172817 5.66504119 12.86761668 1.16587233 0.91207113 0.86159575 +Ga 6.36781878 5.66504119 14.70584763 -0.38050414 0.42208364 -0.44400402 +Ga 9.55172817 14.49344219 16.54407857 0.43152115 0.75730700 -0.48332278 +Ga 6.36781878 14.49344219 14.70584763 -1.11240335 0.92976206 0.53655641 +Ga 9.56108250 3.13631488 16.66266690 0.02193631 -0.04452878 0.06473322 +Ga 6.68458885 3.10757579 18.03330641 0.12325122 -0.05757425 -0.13129595 +Ga 8.97539332 12.28656547 20.24730753 -0.25850706 -0.24626919 -0.08881032 +Ga 6.41833023 11.99546873 18.49049500 -0.04892546 -0.04288440 -0.00396962 +Ga 9.56045055 5.66662766 16.65462717 -0.02586995 0.02316205 0.08311295 +Ga 6.66338351 5.59970220 18.01993001 0.13132647 0.09442375 -0.11385059 +Ga 9.19889765 14.72965718 19.93760749 -0.17442382 0.24240485 -0.10519341 +Ga 6.40020296 14.55292742 18.51420542 -0.04798288 0.09601044 0.02902882 +H 11.09632833 7.55628774 20.41005141 -0.01247414 0.00664107 0.00395532 +C 10.85386981 9.59640620 19.40010865 0.01017772 -0.20719658 0.13427328 +C 11.00083257 8.51212865 19.93929322 -0.10642183 0.38759972 -0.22173476 +S 2.12260630 2.06525857 14.70584763 -0.07822919 0.46015125 -0.40247019 +S 5.30651569 2.06525857 12.86761668 -0.72860054 0.91533885 0.24113195 +S 1.06130309 10.89365956 16.54407857 0.12207517 0.38684484 0.07326939 +S 4.24521248 10.89365956 14.70584763 0.61409122 0.91477162 0.38992746 +S 2.12260630 6.76314243 14.70584748 -0.07408127 -0.50508694 -0.36419902 +S 5.30651569 6.76314243 12.86761654 -0.71591993 -0.91286398 0.23402062 +S 1.06130309 15.59154342 16.54407843 0.13695930 -0.38097100 -0.08211961 +S 4.24521248 15.59154342 14.70584748 0.60303911 -0.91462743 0.33780797 +S 2.21973808 2.00078952 18.45159748 -0.20938595 0.25947819 -0.27203473 +S 5.28454060 1.97810954 16.58721744 0.04290879 0.22255412 0.02072537 +S 1.19353849 10.91453326 20.37102375 0.15652806 0.27132325 -0.30805891 +S 4.33185187 10.87909641 18.44392911 -0.01549240 0.24061583 0.05935015 +S 2.19136958 6.76580419 18.45601489 -0.16365402 -0.24885982 -0.29141734 +S 5.28115127 6.79490790 16.60903037 0.02320861 -0.21929110 0.02052945 +S 1.05667496 15.64350103 20.36727526 0.17123297 -0.22729713 -0.26453654 +S 4.29492910 15.65668625 18.42181468 -0.03593691 -0.20235339 0.05074047 +S 8.49042508 2.06525857 14.70584763 -0.07765441 0.46999748 -0.37988755 +S 11.67433447 2.06525857 12.86761668 -0.72814370 0.90837323 0.24130935 +S 7.42912187 10.89365956 16.54407857 0.32394585 0.44723865 0.07645095 +S 10.61303126 10.89365956 14.70584763 0.45245042 0.90233863 0.67872764 +S 8.49042508 6.76314243 14.70584748 -0.07019867 -0.50133118 -0.36409549 +S 11.67433447 6.76314243 12.86761654 -0.72038014 -0.91035767 0.22223540 +S 7.42912187 15.59154342 16.54407843 0.28051233 -0.52991458 -0.10082217 +S 10.61303126 15.59154342 14.70584748 0.44890904 -0.99732234 0.46498569 +S 8.57489382 2.01675339 18.46759406 -0.17335471 0.23045486 -0.27300171 +S 11.65117675 1.98790235 16.59655029 0.03333396 0.20389869 0.01071487 +S 7.30285210 10.86392833 20.37626127 0.27763123 0.32994891 -0.17065935 +S 10.71940873 11.15552971 18.80583940 0.03123725 -0.05621010 0.04203148 +S 8.52028761 6.74906784 18.44245099 -0.11440562 -0.21438151 -0.24885966 +S 11.65637901 6.79317965 16.60283877 0.03324943 -0.21001101 0.03820138 +S 7.29407329 15.78506798 20.31413370 0.25136642 -0.28721811 -0.28588421 +S 10.67914679 15.62373195 18.44516970 -0.08512689 -0.18222964 0.07451477 +71 +Lattice="10.37025266 0.0 0.0 0.0 11.91598088 0.0 0.0 0.0 34.39847385" Properties=species:S:1:pos:R:3:forces:R:3 energy=-123.29057508 stress="0.006667438315674616 -3.722916014728556e-05 -4.714125085802775e-05 -3.722916014728556e-05 0.006450059678713794 0.00010067830718903972 -4.714125085802775e-05 0.00010067830718903972 0.004935009297571695" free_energy=-123.29057508 dataset=OC2020 index=17 pbc="T T T" +Ca 1.29628158 3.97199359 15.47931323 -0.00553844 0.01163963 -0.06502644 +Ca 1.29628158 9.92998403 12.03946585 0.00534756 0.00906270 0.18800308 +Ca 3.88884475 7.94398729 15.47931323 0.01931887 0.01190031 -0.05214261 +Ca 3.88884475 1.98599685 12.03946585 0.00339241 -0.00609309 0.18103559 +Ca 1.29125211 4.22379149 22.49330480 0.00136615 0.02915477 -0.02089899 +Ca 1.29628158 9.92998403 18.91916062 -0.01765219 0.06263587 -0.03752682 +Ca 3.20440434 7.43477203 23.22170418 -0.04172419 0.04553125 0.03448484 +Ca 3.88884475 1.98599685 18.91916062 0.01368877 -0.00131061 0.10029441 +Ca 6.48140791 3.97199359 15.47931323 0.00409411 0.00390557 -0.09358529 +Ca 6.48140791 9.92998403 12.03946585 -0.00621704 -0.00034505 0.19555011 +Ca 9.07397108 7.94398729 15.47931323 -0.01672836 -0.00381162 -0.06227928 +Ca 9.07397108 1.98599685 12.03946585 -0.00365603 0.00364605 0.19304709 +Ca 6.50750092 3.97013183 22.31192750 -0.00094648 -0.02440945 -0.09321914 +Ca 6.48140791 9.92998403 18.91916062 0.00769892 0.01317556 -0.00796209 +Ca 9.29951204 7.81061315 22.46536189 0.03381433 0.00074419 -0.06708051 +Ca 9.07397108 1.98599685 18.91916062 -0.02033909 -0.00690137 0.07617373 +Cd 3.88884475 5.00524795 10.38926717 0.00965478 0.08681489 0.22012080 +Cd 3.88884475 10.96323839 13.82911456 0.00435448 0.06401924 -0.04875440 +Cd 3.88884475 5.00524795 13.68966418 0.01122195 0.05277907 0.03623453 +Cd 3.88884475 10.96323839 17.12951156 0.00131301 0.09115260 -0.04125676 +Cd 3.88884475 1.90548510 15.47931323 -0.00038441 -0.07458033 -0.03158873 +Cd 3.88884475 7.86347554 12.03946585 0.00791052 -0.00061812 0.00025318 +Cd 1.29628158 6.91073305 13.68966418 -0.00141119 -0.04952472 0.05745700 +Cd 1.29628158 0.95274249 17.12951156 -0.00086267 -0.07717673 -0.02766558 +Cd 1.29628158 6.91073305 10.38926717 0.00617473 -0.09071613 0.24046407 +Cd 1.29628158 0.95274249 13.82911456 0.00061205 -0.06962032 -0.02748198 +Cd 1.29628158 10.01049578 15.47931323 -0.00515363 0.06426338 -0.03545522 +Cd 1.29628158 4.05250534 12.03946585 0.00089245 -0.02625134 0.01562132 +Cd 3.88884475 5.00524795 17.26896229 0.02406186 0.02359291 0.07740393 +Cd 3.88884475 10.96323839 20.70880967 0.08252150 0.01661173 0.04290946 +Cd 3.92175495 5.06646702 20.59972420 -0.00398152 0.02802012 -0.03354519 +Cd 3.93813674 11.00519682 23.91265910 -0.00416490 -0.07222470 -0.13491241 +Cd 3.85842475 2.02842394 22.45154093 -0.00184252 -0.08490418 -0.05822612 +Cd 3.88884475 7.86347554 18.91916062 0.10613730 0.00724496 0.06419457 +Cd 1.33819171 6.91093896 20.41522317 -0.01818541 -0.04555309 -0.03324540 +Cd 1.32230708 0.94179158 23.91376329 0.00184891 -0.05021026 -0.18892645 +Cd 1.29628158 6.91073305 17.26896229 -0.00437709 -0.05868140 -0.01155259 +Cd 1.29628158 0.95274249 20.70880967 -0.00455079 0.07735898 -0.07081279 +Cd 1.30788403 10.08915067 22.25663780 -0.01089991 0.03244700 -0.03175726 +Cd 1.29628158 4.05250534 18.91916062 0.01414256 0.01593880 0.06570909 +Cd 9.07397108 5.00524795 10.38926717 -0.01207997 0.10778704 0.22257919 +Cd 9.07397108 10.96323839 13.82911456 0.00257588 0.06812791 -0.05190826 +Cd 9.07397108 5.00524795 13.68966418 -0.00351418 0.03224783 0.01974172 +Cd 9.07397108 10.96323839 17.12951156 0.00800479 0.07553257 -0.02256172 +Cd 9.07397108 1.90548510 15.47931323 0.00597443 -0.06278194 -0.02281781 +Cd 9.07397108 7.86347554 12.03946585 -0.01129336 0.00324633 0.00579198 +Cd 6.48140791 6.91073305 13.68966418 -0.00950261 -0.04745483 0.03379408 +Cd 6.48140791 0.95274249 17.12951156 -0.01386083 -0.08321065 -0.05194305 +Cd 6.48140791 6.91073305 10.38926717 0.00223017 -0.11282921 0.23078515 +Cd 6.48140791 0.95274249 13.82911456 -0.00554426 -0.07302593 -0.03395535 +Cd 6.48140791 10.01049578 15.47931323 -0.00260106 0.07822504 -0.04006228 +Cd 6.48140791 4.05250534 12.03946585 -0.00963986 -0.00372175 0.01972482 +Cd 9.07397108 5.00524795 17.26896229 -0.01356977 0.04920699 0.08097741 +Cd 9.07397108 10.96323839 20.70880967 -0.04062236 0.06890961 -0.08185491 +Cd 9.04545869 5.03699069 20.57213628 0.00241788 0.03222312 -0.03936796 +Cd 9.07258592 11.00497197 23.91924056 0.00656416 0.04228948 -0.19428641 +Cd 9.13506483 2.00347045 22.40494510 -0.00428153 -0.06440998 -0.07383673 +Cd 9.07397108 7.86347554 18.91916062 -0.08786864 -0.04154870 0.06962892 +Cd 6.37295197 7.03005992 20.85422784 0.00416710 -0.00109123 0.00331779 +Cd 6.50265801 0.85425560 23.84117460 -0.02202728 -0.08709278 -0.18391549 +Cd 6.48140791 6.91073305 17.26896229 0.00145825 -0.07701375 0.15359283 +Cd 6.48140791 0.95274249 20.70880967 0.02234968 -0.09467804 -0.07769271 +Cd 6.49317587 9.80993326 22.31111260 -0.00076990 0.02775933 -0.07193377 +Cd 6.48140791 4.05250534 18.91916062 -0.00952072 0.12751351 0.02439249 +H 0.43678965 6.93696799 26.13806493 0.10888233 0.02037656 -0.32097432 +H 1.00420995 8.09149200 24.81079569 -0.02141478 -0.13786663 0.01022119 +H 3.91370971 8.77590090 25.73674206 0.02702329 -0.02202312 -0.10420889 +H 1.07168711 5.02443709 24.90739795 0.02270403 0.14590191 -0.13844226 +C 0.87136701 7.03348410 25.12145725 0.05809440 -0.25455204 -0.08636715 +C 1.26960909 5.98193262 24.34643315 -0.16881512 0.20167171 0.25278822 +O 3.93328615 8.74586274 24.76505363 -0.02647157 0.07357460 -0.04526149 +103 +Lattice="9.76054512 0.0 0.21453081 0.64201715 14.55612694 1.18819631 0.0 0.0 30.39816126" Properties=species:S:1:pos:R:3:forces:R:3 energy=-561.18355781 stress="0.010513692124398274 -0.004882012350232892 -0.00202081963871333 -0.004882012350232892 0.01391848748165181 -0.00019450465445213918 -0.00202081963871333 -0.00019450465445213918 0.005443804994261467" free_energy=-561.21569516 dataset=OC2020 index=18 pbc="T T T" +Al 2.52484687 1.92060002 11.39862086 -0.01684321 -0.07188069 -0.39126143 +Al 4.32994252 5.96396864 13.45321710 0.09874953 -0.02534276 -0.24204547 +Al 0.93375694 2.72927380 14.80645008 -0.06202179 0.05287735 -0.08422897 +Al 0.98725837 3.94228433 12.37228613 0.07619479 0.26688730 -0.52972915 +Al 2.47134545 0.70758949 13.83278451 -0.04575684 -0.06949133 -0.32726085 +Al 4.38344396 7.17697932 11.01905346 0.01167240 -0.32748838 0.47399141 +Al 9.81850500 1.31409483 12.77660065 0.08465820 0.16666581 -0.46604051 +Al 1.86305553 5.35746345 14.61666638 -0.05535893 0.10545016 -0.24780941 +Al 3.45414537 4.54878967 11.20883716 -0.40534299 0.14048624 -0.22413012 +Al 2.73885259 6.77264243 16.86104632 -0.05267390 -0.22959310 0.10427237 +Al 4.30268824 3.43469166 18.44236252 0.00898617 -0.04515349 -0.01687440 +Al 0.85532153 0.21205191 19.64550855 -0.03586717 -0.08352957 -0.09699825 +Al 0.88025552 1.51626327 17.24061373 0.17163662 0.06020753 0.07417843 +Al 2.86723707 5.48818213 19.41481445 -0.09299541 0.10721896 0.04579228 +Al 4.27644110 4.75095811 15.88738075 -0.03935275 -0.19343062 0.19900489 +Al 0.27196560 6.16613709 18.02449558 0.09765303 0.14988901 -0.63345891 +Al 1.89426997 2.82533696 19.63696337 0.00638932 0.04055544 -0.06649373 +Al 3.34714251 2.12276846 16.07716445 0.06461147 0.39997740 -0.36457542 +Al 2.84585545 9.19866349 11.99271902 -0.02372210 -0.06577672 -0.39294310 +Al 4.65095110 13.24203211 14.04731526 0.09454359 -0.02207248 -0.24410554 +Al 1.25476552 10.00733727 15.40054823 -0.05004258 0.07436360 -0.08963921 +Al 1.30826695 11.22034780 12.96638428 0.06886157 0.25945736 -0.53113035 +Al 2.79235402 7.98565296 14.42688267 -0.04884830 -0.06692366 -0.32128010 +Al 4.70445253 14.45504279 11.61315162 0.01383814 -0.33425929 0.47425097 +Al 0.37896846 8.59215830 13.15616800 0.08793437 0.17511687 -0.47345917 +Al 2.18406411 12.63552692 15.21076454 -0.06530962 0.09759379 -0.27237225 +Al 3.77515394 11.82685314 11.80293532 -0.40211950 0.13805797 -0.22577013 +Al 3.05986117 14.05070590 17.45514447 -0.06077482 -0.22881640 0.14519153 +Al 4.64682446 10.73912996 19.02592789 -0.00249144 -0.07164465 -0.00826855 +Al 1.28456422 7.46382803 20.26520096 0.02302941 -0.07627600 0.14486204 +Al 1.20126409 8.79432674 17.83471188 0.16046067 0.06484673 0.20032801 +Al 3.20746553 12.83209883 20.06440091 -0.09561928 0.04924504 0.00988532 +Al 4.59744967 12.02902158 16.48147890 -0.04269411 -0.17503411 0.17812062 +Al 10.35351929 13.44420056 18.83312455 0.13021625 0.14246231 -0.62668467 +Al 2.27765900 10.18634270 20.14844039 -0.02997438 0.01430634 0.00420046 +Al 3.66815108 9.40083193 16.67126260 0.05290037 0.40350064 -0.37851801 +Al 7.40511943 1.92060002 11.50588627 -0.02170810 -0.06549409 -0.39205648 +Al 9.21021508 5.96396864 13.56048251 0.09608913 -0.01519168 -0.23757746 +Al 5.81402950 2.72927380 14.91371548 -0.05709204 0.06293341 -0.07528138 +Al 5.86753093 3.94228433 12.47955153 0.07681410 0.26388003 -0.53416902 +Al 7.35161801 0.70758949 13.94004992 -0.04375719 -0.06768394 -0.32671182 +Al 9.26371652 7.17697932 11.12631887 0.01241363 -0.32882115 0.47184275 +Al 4.93823244 1.31409483 12.66933525 0.08963836 0.17128331 -0.47304596 +Al 6.74332809 5.35746345 14.72393179 -0.05723176 0.08399617 -0.25587124 +Al 8.33441793 4.54878967 11.31610257 -0.40720161 0.13712581 -0.23179065 +Al 7.61912515 6.77264243 16.96831172 -0.03463722 -0.23159188 0.17814538 +Al 9.16362745 3.45408261 18.52481492 0.01852986 -0.02758976 0.01762084 +Al 5.74188245 0.22768286 19.75453955 -0.04019797 -0.08581081 -0.09664657 +Al 5.76052808 1.51626327 17.34787913 0.20979455 0.05824695 0.05963043 +Al 7.74851047 5.54657301 19.57898428 -0.02954411 0.00429701 -0.02656931 +Al 9.15671366 4.75095811 15.99464615 -0.05752900 -0.17204378 0.17423153 +Al 5.15223816 6.16613709 18.13176099 0.17577012 0.14061066 -0.74247292 +Al 6.78011588 2.86354767 19.74264743 0.02176028 0.02549617 -0.03808370 +Al 8.22741507 2.12276846 16.18442985 0.04896651 0.40293760 -0.39236320 +Al 7.72612801 9.19866349 12.09998442 -0.02125805 -0.06217676 -0.38893887 +Al 9.53122366 13.24203211 14.15458066 0.09968130 -0.02280065 -0.24030608 +Al 6.13503808 10.00733727 15.50781364 -0.05147767 0.06068881 -0.08712973 +Al 6.18853951 11.22034780 13.07364969 0.07393217 0.25883587 -0.53201721 +Al 7.67262658 7.98565296 14.53414807 -0.04234668 -0.05768628 -0.32292622 +Al 9.58472509 14.45504279 11.72041702 0.01205118 -0.33507327 0.47620689 +Al 5.25924102 8.59215830 13.26343340 0.09185460 0.17489713 -0.46942179 +Al 7.06433667 12.63552692 15.31802994 -0.05683009 0.09313709 -0.25918568 +Al 8.65542650 11.82685314 11.91020072 -0.39840721 0.13287840 -0.23300307 +Al 7.94013373 14.05070590 17.56240988 -0.04924549 -0.22365099 0.16840285 +Al 9.50627913 10.73004999 19.14709664 -0.02938194 -0.05222094 -0.01275121 +Al 6.06733401 7.49525864 20.34639840 -0.02164371 -0.07627352 -0.07248812 +Al 6.08153665 8.79432674 17.94197729 0.22487972 0.06768479 0.10154372 +Al 8.08301151 12.83340815 20.18214871 -0.07412623 0.00717010 -0.00453396 +Al 9.47772223 12.02902158 16.58874431 -0.03369313 -0.17417164 0.20164331 +Al 5.47324673 13.44420056 18.72585914 0.18963650 0.15517305 -0.62718212 +Al 7.12312966 10.14004111 20.34329289 -0.00587424 0.02258473 -0.06277666 +Al 8.54842364 9.40083193 16.77852801 0.08186919 0.38725162 -0.36496582 +Tc 0.00445845 0.10108415 14.99623378 -0.01637931 -0.07675596 0.61145340 +Tc 1.91655696 6.57047398 12.18250243 -0.34791136 -0.14276570 1.41380318 +Tc 3.40064394 3.33577914 13.64300081 0.39767170 -0.17806979 1.04438345 +Tc 0.49224755 4.92631854 20.04320805 0.06876338 0.10296736 -0.15053640 +Tc 1.80955410 4.14445278 17.05083002 0.06797557 -0.18610638 -0.09153127 +Tc 3.29771308 0.92268610 18.27139231 0.00047734 0.06610272 -0.06108673 +Tc 10.08601214 7.37914762 15.80486275 -0.02807708 -0.06301236 0.62205093 +Tc 2.23756554 13.84853745 12.77660058 -0.34352809 -0.12245907 1.41857812 +Tc 3.72165251 10.61384261 14.23709897 0.40824588 -0.16225172 1.04934697 +Tc 0.83751007 12.23260096 20.65827497 0.10095225 0.08403403 -0.24284482 +Tc 2.13056268 11.42251625 17.64492817 0.06342898 -0.08880858 -0.17171057 +Tc 3.61790799 8.19562815 18.86490659 -0.02550984 0.06897473 -0.03491863 +Tc 4.88473101 0.10108415 15.10349919 -0.02520373 -0.08195609 0.61915448 +Tc 6.79682952 6.57047398 12.28976783 -0.34194041 -0.13870446 1.41543663 +Tc 8.28091650 3.33577914 13.75026622 0.41158914 -0.16986542 1.05633331 +Tc 5.37377033 4.96661412 20.16442485 0.04324481 0.06123717 -0.13966838 +Tc 6.68982666 4.14445278 17.15809542 0.03957102 -0.14852415 -0.10995013 +Tc 8.17813954 0.92851001 18.37509671 -0.02024076 0.03918015 -0.05176516 +Tc 5.20573958 7.37914762 15.69759734 -0.04216091 -0.06937528 0.63613419 +Tc 7.11783810 13.84853745 12.88386599 -0.35279117 -0.12997485 1.41771314 +Tc 8.60192507 10.61384261 14.34436437 0.40304797 -0.18222128 1.05919258 +Tc 5.71110894 12.24037917 20.77227945 0.09573178 0.09212112 -0.22914093 +Tc 7.01083524 11.42251625 17.75219358 0.08224266 -0.17756801 -0.07968807 +Tc 8.50391161 8.20724961 18.98219520 -0.02937286 0.07094300 0.01809745 +H 1.87769361 8.78561272 23.91026806 -0.02597466 -0.20844283 -0.19837558 +H 2.60635509 5.86408217 23.13108819 0.04712713 0.11733785 0.07209902 +H 3.94177701 6.93994196 23.60200913 -0.21546217 0.06966281 -0.05995488 +H 2.66742581 6.60252570 24.79206652 -0.00659435 0.06192177 -0.12288505 +C 2.06402954 7.93178452 23.22343081 -0.03596855 0.03434931 0.07700832 +C 2.84869047 6.77028841 23.71662939 -0.00730051 -0.13179442 -0.13053131 +O 1.58947134 8.02529744 22.05259183 0.01932158 0.05454417 0.19580065 +103 +Lattice="9.14451998 0.0 -5.27959107 -0.0 17.64277499 -10.55918214 0.0 0.0 36.9571375" Properties=species:S:1:pos:R:3:forces:R:3 energy=-726.86951501 stress="0.008647529198798305 -0.0013153566233838282 -0.0009371356256904383 -0.0013153566233838282 0.011795935382307136 -0.002536394020011904 -0.0009371356256904383 -0.002536394020011904 0.007355598388469507" free_energy=-726.94608907 dataset=OC2020 index=19 pbc="T T T" +Y 3.04817330 16.90163236 2.41981267 0.13360069 -0.25726662 0.24626443 +Y 1.52408669 0.74114263 15.61879034 -0.09149695 -0.02611222 -0.15566774 +Y 1.52408669 8.08024486 10.33919932 0.32705771 -0.05878582 0.55401841 +Y 3.04817330 9.56253013 7.69940368 -0.19398237 0.73425401 -0.33171318 +Y 3.04817330 13.23208124 7.69940384 -0.30334752 -0.07309242 -0.41472091 +Y 1.52408669 4.41069375 10.33919916 1.13745787 0.25009859 1.94288252 +Y 3.04817330 16.90163236 7.69940363 -0.16701221 0.09700095 -0.18194123 +Y 1.51129461 0.78345336 20.91585290 -0.02144139 -0.01140051 -0.03151777 +Y 1.59684296 8.08900468 15.74746137 -0.01326978 -0.00433039 -0.02918871 +Y 3.05724411 9.48737614 12.98931783 0.00467006 0.00179142 -0.00557594 +Y 3.03642478 13.28695257 12.85039796 -0.12112971 -0.06573074 -0.20038004 +Y 1.52408669 4.41069375 15.61879013 0.10886741 0.05846212 0.17789891 +Y 7.62043329 16.90163236 -0.21998287 0.16615854 -0.24888906 0.28379361 +Y 6.09634668 0.74114263 12.97899481 -0.08031551 -0.03547200 -0.14865929 +Y 6.09634668 8.08024486 7.69940379 0.33714819 -0.03383803 0.55455793 +Y 7.62043329 9.56253013 5.05960815 -0.18532828 0.76118193 -0.30417083 +Y 7.62043329 13.23208124 5.05960831 -0.07593321 -0.03686108 -0.16396418 +Y 6.09634668 4.41069375 7.69940363 1.10933423 0.24950752 1.95108822 +Y 7.62043329 16.90163236 5.05960810 -0.09036781 -0.06171220 -0.09543677 +Y 6.13770323 0.75473445 18.26127662 -0.01601699 -0.01128163 -0.03133117 +Y 6.16920967 8.09184340 13.10242056 -0.02088922 -0.00105985 -0.03617192 +Y 7.62394469 9.48598465 10.35301934 -0.01087132 -0.00418876 -0.00635648 +Y 7.46106497 13.18130445 9.97165341 -0.01867289 -0.02487044 -0.03890632 +Y 6.09634668 4.41069375 12.97899460 0.09314836 0.07386335 0.17696107 +H 8.97291035 14.93552328 10.13244383 0.01978398 -0.01040501 -0.12669997 +H 4.44824814 13.71380398 15.44905186 -0.00234382 0.00865218 -0.06774975 +H 0.89514152 16.91981165 15.15617362 -0.00936941 -0.06749593 -0.10866222 +H 1.92802547 16.24868737 13.81718485 -0.05005003 0.00737989 0.00266857 +Rh 3.80870226 6.59603971 11.66171994 0.31131692 0.19431551 -0.26838489 +Rh 1.52711554 6.59603971 12.97899465 -0.37900844 0.15408747 0.14877137 +Rh 3.80870226 6.59603971 9.01667839 -0.31071672 0.34269974 -0.53816767 +Rh 0.76355773 11.04673528 6.37688270 0.04411740 0.52313247 0.49964634 +Rh 3.04514445 11.04673528 5.05960799 0.39073567 0.50466597 0.23065612 +Rh 0.76355773 11.04673528 9.02192462 0.08211897 -0.35677445 0.18484020 +Rh 0.76355773 15.41742721 6.37688286 0.11797731 -0.15111027 -0.07533507 +Rh 3.04514445 15.41742721 5.05960815 -0.08201925 0.00148987 -0.04665897 +Rh 0.76355773 15.41742721 3.74233344 0.29416206 0.38116024 0.32570867 +Rh 3.80870226 2.22534778 11.66172015 0.06337552 0.05128386 -0.01187574 +Rh 1.52711554 2.22534778 12.97899486 -0.05212684 0.02281638 0.03020872 +Rh 3.80870226 2.22534778 14.29626957 -0.20969694 0.12878491 -0.54801852 +Rh 3.04817330 4.41069375 12.97899491 -0.28895506 -0.15446040 -0.47767245 +Rh 1.52408669 13.23208124 5.05960809 0.19444574 0.10585797 0.35368535 +Rh 0.00000000 4.41069375 12.97899481 -0.06720755 -0.62268074 -0.11412292 +Rh 0.00000000 13.23208124 7.69940374 -0.23714439 -0.09369607 -0.41733293 +Rh 0.00000000 8.82138749 12.97899475 -0.05929406 0.17779498 -0.14219012 +Rh 0.00000000 0.00000000 18.25858582 0.02527519 -0.18235225 0.03604026 +Rh 3.76408944 6.54995608 16.87346705 -0.01908230 0.03135614 0.03301920 +Rh 1.48617379 6.55551197 18.19055164 0.02830503 0.02905203 -0.00323308 +Rh 3.80870226 6.59603971 14.29626936 -0.41337021 -0.50295464 -0.70060910 +Rh 0.76355773 11.04673528 11.65647403 -0.32998039 -0.11968065 0.38960741 +Rh 3.04514445 11.04673528 10.33919932 0.27245527 -0.34605091 -0.06997539 +Rh 0.78607108 10.94463477 14.36931123 0.00098070 -0.02740899 -0.00064879 +Rh 0.70714482 15.44986433 11.54492984 -0.02222551 0.00284446 0.11243455 +Rh 3.03983203 15.43808319 10.34034996 -0.03288437 0.03871732 -0.02824006 +Rh 0.76355773 15.41742721 9.02192441 -0.05449855 0.01441839 -0.45458659 +Rh 3.77685730 2.20300691 16.89121551 -0.01841896 -0.01268679 0.03369877 +Rh 1.50332415 2.20279538 18.19763189 0.03520827 -0.01544283 -0.00076465 +Rh 3.75543260 2.15076119 19.46807921 -0.01977918 -0.07779425 -0.00589694 +Rh 3.00124819 4.38961116 18.18676934 -0.03542574 0.02400504 -0.08112176 +Rh 1.52408669 13.23208124 10.33919906 -0.15076180 0.00725473 -0.36371289 +Rh 0.00000000 4.41069375 18.25858577 0.15943933 -0.44668357 0.29194615 +Rh 0.14511850 13.29944171 13.10254289 0.02584935 -0.03264310 -0.02583320 +Rh 9.03033090 8.84937952 12.77326667 -0.03733018 -0.06721906 -0.04995955 +Rh 9.05909434 17.60897355 7.52000096 -0.01293565 -0.01969017 -0.03429249 +Rh 8.38096225 6.59603971 9.02192440 0.32545173 0.14801835 -0.25709603 +Rh 6.09937553 6.59603971 10.33919911 -0.40787868 0.17331821 0.12514918 +Rh 8.38096225 6.59603971 6.37688286 -0.30990546 0.32812227 -0.55594366 +Rh 5.33581772 11.04673528 3.73708716 0.03161409 0.49454229 0.44318643 +Rh 7.61740444 11.04673528 2.41981245 0.38280531 0.52245432 0.27483952 +Rh 5.33581772 11.04673528 6.38212908 0.06320183 -0.30342049 0.11024736 +Rh 5.33581772 15.41742721 3.73708732 0.12397276 -0.03717897 -0.06511407 +Rh 7.61740444 15.41742721 2.41981261 -0.12560823 -0.07476364 0.07623430 +Rh 5.33581772 15.41742721 1.10253790 0.21529980 0.34455279 0.35496356 +Rh 8.38096225 2.22534778 9.02192462 0.06913783 0.02943878 -0.03814637 +Rh 6.09937553 2.22534778 10.33919932 -0.06476401 0.03012475 0.04486019 +Rh 8.38096225 2.22534778 11.65647403 -0.37592205 0.16601087 -0.49832397 +Rh 7.62043329 4.41069375 10.33919938 -0.26293364 -0.15611921 -0.48049776 +Rh 6.09634668 13.23208124 2.41981256 0.25905130 0.14678614 0.36394840 +Rh 4.57225999 4.41069375 10.33919927 -0.08200037 -0.66491686 -0.16970781 +Rh 4.57225999 13.23208124 5.05960820 -0.24014490 -0.15673167 -0.43796020 +Rh 4.57225999 8.82138749 10.33919922 -0.05221149 0.07584057 -0.08148072 +Rh 4.57225999 0.00000000 15.61879029 -0.05489751 -0.19726087 0.01972424 +Rh 8.33382070 6.55223323 14.22923101 -0.03070858 0.04919455 0.02502236 +Rh 6.05719808 6.55517711 15.54393630 0.03486194 0.03457117 -0.00780798 +Rh 8.38096225 6.59603971 11.65647382 -0.37777408 -0.51705443 -0.68264410 +Rh 5.33581772 11.04673528 9.01667850 -0.34296297 -0.41780891 0.16533170 +Rh 7.61740444 11.04673528 7.69940379 0.64951582 -0.22071985 -0.19095831 +Rh 5.37802096 10.99151904 11.68070598 -0.01753308 -0.01544516 0.00111447 +Rh 5.28785837 15.44286844 8.99415671 -0.01846326 0.03232515 0.03629519 +Rh 7.62599946 15.38986919 7.82419057 0.01902077 0.01296770 -0.00248589 +Rh 5.33581772 15.41742721 6.38212887 -0.22387964 -0.03324074 0.03768562 +Rh 8.34931472 2.18978154 14.26511417 -0.02193530 -0.00796071 0.04497680 +Rh 6.08898489 2.18750615 15.57569779 0.05098441 -0.00128372 0.00182952 +Rh 8.37034327 2.20988442 16.89374839 -0.00778289 -0.07205512 -0.03107689 +Rh 7.55700708 4.39294071 15.52112129 -0.03500737 0.00105826 -0.06529362 +Rh 6.09634668 13.23208124 7.69940353 -0.49934568 0.02546378 -0.60254748 +Rh 4.57225999 4.41069375 15.61879024 0.15212430 -0.45372442 0.25093620 +Rh 4.48144860 13.25409890 10.19753164 0.00644276 0.00828883 0.01891883 +Rh 4.45909573 8.84037712 15.43079012 -0.04512625 -0.06622103 -0.05489794 +Rh 4.43098996 0.01759902 20.65980213 -0.02056863 -0.00878764 -0.03469776 +C 0.13505487 15.04116768 14.31896658 0.04670635 0.14332347 0.04648374 +C 0.90950161 16.30451423 14.23641437 -0.08758451 -0.11752654 0.03040047 +O 4.05659749 13.62120041 14.57065087 0.09645829 0.04001011 0.16158391 +64 +Lattice="10.36890241 0.0 -0.0 -0.0 14.54309961 -0.0 0.0 0.0 34.49066632" Properties=species:S:1:pos:R:3:forces:R:3 energy=-191.53290638 stress="0.007109914501381296 -0.0001260118312668865 -6.235943572195708e-05 -0.0001260118312668865 0.003595563388712756 -7.945376829705392e-05 -6.235943572195708e-05 -7.945376829705392e-05 0.0025352519486720503" free_energy=-191.53290638 dataset=OC2020 index=20 pbc="T T T" +Sr 2.59222560 0.72236027 17.84697282 0.00072771 0.12026039 -0.17985039 +Sr 2.59222560 9.70260037 17.84697282 0.04423227 -0.13597271 -0.22305716 +Sr 0.00000000 12.48403012 12.09852832 0.00661433 -0.01434100 0.71342038 +Sr 0.00000000 7.99391007 12.09852832 0.00350691 -0.03565750 0.53596569 +Sr 0.00000000 2.43105056 12.09852832 0.00199136 0.06084119 0.55393809 +Sr 2.59222560 5.21248032 17.84697282 -0.00555529 -0.00048179 -0.23113820 +Sr 7.77667681 0.72236027 17.84697282 0.00399423 0.14970302 -0.20791762 +Sr 7.77667681 9.70260037 17.84697282 -0.10299825 -0.16217470 -0.25076334 +Sr 5.18445121 12.48403012 12.09852832 -0.00570192 -0.01118120 0.70819468 +Sr 5.18445121 7.99391007 12.09852832 -0.00350196 -0.04324682 0.54623690 +Sr 5.18445121 2.43105056 12.09852832 0.00000624 0.05401233 0.55157315 +Sr 7.77667681 5.21248032 17.84697282 0.01276530 -0.04070232 -0.42101407 +In 10.31387599 10.57063319 20.17945587 -0.04237578 -0.10076962 0.14786242 +In 0.00000000 10.35621686 15.24884473 -0.00523913 0.02708476 0.06326858 +In 0.00000000 7.49740938 16.37273862 -0.00214862 0.01915678 -0.03592648 +In 0.00000000 0.06874392 15.24884473 0.00165591 -0.03181191 0.06266889 +In 0.00000000 2.92755126 19.32120703 -0.03020452 -0.08319026 0.33373396 +In 2.59222560 12.48403012 20.03975280 0.07426586 -0.05658177 0.22644461 +In 2.59222560 12.48403012 15.65419284 -0.00080481 -0.01791616 0.01445013 +In 0.03450522 14.51715487 20.48797108 -0.01173652 -0.00417274 -0.08093503 +In 0.00000000 2.92755126 16.37273862 -0.00874005 -0.00424252 -0.02082390 +In 0.00000000 12.48403012 17.84697282 0.02800992 0.22801484 -0.46805223 +In 0.00000000 7.49740938 19.32120703 -0.01550189 0.05105514 0.40728261 +In 2.59222560 3.08466705 14.69665675 0.00041833 0.00434086 -0.16218743 +In 2.57653248 3.43265943 20.98916117 0.02184862 0.01138261 -0.08753090 +In 2.61619861 0.60270910 22.09376166 -0.02208845 -0.06298719 -0.06916664 +In 2.63414676 6.95089249 20.98110897 -0.04136052 -0.08003625 -0.09469068 +In 2.59222560 10.19910106 13.57276287 -0.01553455 0.06681259 -0.63982711 +In 0.00000000 5.21248032 14.29130830 -0.00045620 0.02416059 -0.09056207 +In 0.09925528 5.24044539 22.01820882 -0.02115975 -0.01376642 -0.22458933 +In 2.59222560 7.34029373 14.69665675 0.01536870 0.00586863 -0.15402292 +In 2.05515876 9.68161700 22.05204520 0.17611045 0.11238382 -0.12442685 +In 2.59222560 5.21248032 12.09852832 -0.00403715 -0.00992306 0.36663460 +In 2.59222560 0.22585957 13.57276287 0.02238741 -0.09474325 -0.62046969 +In 5.14916801 10.43641943 20.38509646 0.00760367 -0.02239860 0.03044768 +In 5.18445121 10.35621686 15.24884473 -0.00586905 0.04856316 0.07003868 +In 5.18445121 7.49740938 16.37273862 0.00711531 -0.03980014 -0.01632853 +In 5.18445121 0.06874392 15.24884473 -0.00733055 -0.02650348 0.09345027 +In 5.18445121 2.92755126 19.32120703 0.01642531 -0.00766337 0.34534053 +In 7.77667681 12.48403012 20.03975280 -0.12472840 -0.01459470 0.20991659 +In 7.77667681 12.48403012 15.65419284 0.00664070 -0.02154220 0.02966747 +In 5.17141501 14.52814814 20.47916631 0.02332417 0.01623373 -0.06859033 +In 5.18445121 2.92755126 16.37273862 0.00724567 -0.00666521 -0.02569619 +In 5.18445121 12.48403012 17.84697282 -0.01905743 -0.00561521 -0.24996454 +In 5.18445121 7.49740938 19.32120703 0.01849911 0.08714581 0.22733393 +In 7.77667681 3.08466705 14.69665675 0.00658696 0.00714494 -0.15641611 +In 7.77342139 3.57353727 21.00359413 -0.00328426 -0.01643658 -0.11387837 +In 7.79026453 0.77783012 21.92172394 -0.01116247 -0.19637140 0.03482174 +In 7.70977302 6.65377929 20.93603726 0.01567998 -0.01579538 -0.02078902 +In 7.77667681 10.19910106 13.57276287 0.00621128 0.07640599 -0.62248777 +In 5.18445121 5.21248032 14.29130830 -0.00266875 -0.01615892 -0.09432552 +In 5.03900309 5.18615702 22.06537515 0.02998689 -0.04254986 -0.22780988 +In 7.77667681 7.34029373 14.69665675 -0.01195560 0.00551975 -0.15908692 +In 8.17103779 9.32226617 21.97418252 -0.10068151 0.34793009 -0.02587244 +In 7.77667681 5.21248032 12.09852832 0.00623800 -0.01768764 0.36091678 +In 7.77667681 0.22585957 13.57276287 -0.01838826 -0.10177883 -0.59325901 +H 6.74815914 12.73318687 24.43693888 -0.03027538 -0.35793011 -0.26352593 +H 4.87084292 11.66823771 25.15674357 0.01353743 -0.11478989 0.08524621 +H 4.67077609 11.86352696 23.41406506 0.23647424 -0.34050851 0.06283171 +H 4.29024390 9.38958414 23.91171260 0.09601011 0.25414895 0.22951245 +C 5.32793307 11.38880980 24.18519634 0.22128311 -0.12602011 -0.00335236 +C 5.29338181 9.86425390 24.09028527 0.46020252 -0.13680061 -0.22115420 +O 6.68820262 11.81540472 24.09280860 -0.27058403 0.39976756 0.24956565 +O 6.30252321 9.15276882 24.15290445 -0.64783697 0.45357238 -0.01127527 +71 +Lattice="11.78052091 0.0 0.0 5.89026046 10.20223038 4.4228099 0.0 0.0 30.9596693" Properties=species:S:1:pos:R:3:forces:R:3 energy=-246.23682107 stress="0.011012364311738682 0.0002658626798506833 -6.781938931660636e-05 0.0002658626798506833 0.009745735455934573 0.002147874476087225 -6.781938931660636e-05 0.002147874476087225 0.004000417511272675" free_energy=-246.23682107 dataset=OC2020 index=22 pbc="T T T" +Hf 5.89026040 3.40074343 13.26842966 0.01342625 -0.32165505 1.09374023 +Hf 8.83539063 8.50185862 17.69123951 -0.01424114 0.05262483 -0.13951514 +Hf 2.94513029 1.70037176 15.47983478 0.01193609 -0.31800038 0.44989331 +Hf 5.89026052 6.80148695 15.47983452 0.00129299 -0.21791753 0.27394064 +Hf 5.89026040 3.40074343 17.69123947 -0.00662644 0.07840791 0.26895180 +Hf 8.82647678 8.68753288 22.05363126 -0.01056134 -0.04130244 -0.05598640 +Hf 2.95274345 1.69344200 19.67785590 -0.00961176 0.06080114 -0.09061362 +Hf 5.89924275 6.82800898 19.92674351 -0.00276785 -0.01681826 0.01554484 +Hf 11.78052085 3.40074343 13.26842966 -0.00510997 -0.29995975 1.09717276 +Hf 14.72565108 8.50185862 17.69123951 0.02989618 0.14280558 -0.26990627 +Hf 8.83539074 1.70037176 15.47983478 0.01632228 -0.24681662 0.34462267 +Hf 11.78052097 6.80148695 15.47983452 -0.04436660 -0.23768168 0.29057038 +Hf 11.78052085 3.40074343 17.69123947 -0.00651290 0.08294474 0.28276820 +Hf 14.73484289 8.63387313 22.09671527 -0.00037385 -0.01973423 -0.07360197 +Hf 8.83542308 1.72199937 19.70006314 -0.00730052 0.08629653 -0.09937628 +Hf 11.80545562 6.79004862 19.97986190 0.01634757 0.00112793 0.01775852 +Zn 4.35669522 4.28614776 15.47983456 0.08973618 0.35770191 -0.25421658 +Zn 7.30182545 9.38726295 15.47983461 -0.30744393 -0.30412940 -0.03259872 +Zn 5.89026046 1.62993485 15.47983461 0.00818931 0.01874962 0.01356268 +Zn 8.83539069 6.73105004 15.47983465 0.00655688 -0.09407255 -0.08063917 +Zn 7.42382570 4.28614776 15.47983456 -0.08522378 0.34820625 -0.26032342 +Zn 10.36895593 9.38726295 15.47983461 0.30424976 -0.33559823 -0.00321647 +Zn 4.47869547 0.81496743 13.26842957 0.07362913 0.17536329 -0.29821010 +Zn 7.42382570 5.91608262 17.69123973 -0.08098414 -0.10368593 0.08461050 +Zn 2.94513023 3.47118034 13.26842983 -0.00797363 -0.01900944 0.00556861 +Zn 5.89026046 8.57229553 17.69123969 -0.06624251 0.05542944 0.28200067 +Zn 1.41156499 0.81496743 13.26842957 -0.06466362 0.17455627 -0.28457230 +Zn 4.35669522 5.91608262 17.69123973 0.06767746 -0.09621024 0.17038167 +Zn 4.37980689 4.25854451 20.08017282 0.00164227 0.03663732 -0.05399287 +Zn 7.30182545 9.38726295 19.90264442 -0.13967693 0.14448995 -0.25226068 +Zn 5.88594007 1.70242292 19.94616031 0.00766806 0.07258066 -0.10615576 +Zn 8.83539069 6.73105004 19.90264446 -0.14738235 -0.21427627 0.11573699 +Zn 7.42086590 4.26235382 20.03892742 -0.00912043 0.02418414 -0.04622670 +Zn 10.36895593 9.38726295 19.90264442 0.18042118 0.03172110 -0.16221219 +Zn 4.55773028 0.74082027 17.69193787 0.04164923 -0.03940702 -0.03722757 +Zn 7.36813134 6.01454730 22.22286212 -0.08814903 -0.01719780 0.05930194 +Zn 2.94513023 3.47118034 17.69123964 0.02350796 0.39633487 -0.26697757 +Zn 5.90603835 8.57324638 22.20237231 -0.01722234 -0.00184803 -0.06758716 +Zn 1.33020918 0.75359020 17.69884533 -0.03284615 -0.03406601 -0.02020134 +Zn 4.34340119 6.15753809 22.23331176 -0.01306392 0.06099543 -0.09558529 +Zn 10.24695567 4.28614776 15.47983456 0.09397396 0.33142836 -0.26853282 +Zn 13.19208590 9.38726295 15.47983461 -0.30310582 -0.33887412 -0.01723833 +Zn 11.78052091 1.62993485 15.47983461 -0.04475960 0.02732407 -0.00669434 +Zn 14.72565114 6.73105004 15.47983465 -0.01655694 -0.10642847 -0.10839095 +Zn 13.31408615 4.28614776 15.47983456 -0.08863465 0.37334420 -0.28307484 +Zn 16.25921638 9.38726295 15.47983461 0.30273730 -0.36931145 0.03796024 +Zn 10.36895592 0.81496743 13.26842957 0.09678894 0.13074654 -0.27090816 +Zn 13.31408615 5.91608262 17.69123973 -0.09311818 -0.06405078 0.16321797 +Zn 8.83539068 3.47118034 13.26842983 0.00922431 -0.00237317 0.02206695 +Zn 11.78052091 8.57229553 17.69123969 0.01826513 -0.01838806 0.41723184 +Zn 7.30182544 0.81496743 13.26842957 -0.10210706 0.17041568 -0.30189338 +Zn 10.24695567 5.91608262 17.69123973 0.13775450 -0.07894775 0.18639015 +Zn 10.26035325 4.24627041 20.07296638 -0.00374449 0.01493340 -0.05926729 +Zn 13.19208590 9.38726295 19.90264442 -0.10453288 0.05961039 -0.07622278 +Zn 11.78365547 1.71497452 19.95355485 0.02626236 0.06619492 -0.12404551 +Zn 14.72565114 6.73105004 19.90264446 0.06177793 -0.16958796 -0.19442988 +Zn 13.32893609 4.24130141 20.07878004 -0.01004543 0.00636035 -0.05843959 +Zn 16.25921638 9.38726295 19.90264442 0.10423733 0.06763372 -0.07764674 +Zn 10.42113668 0.74574754 17.70976644 0.03040644 -0.02485735 -0.03476208 +Zn 13.42597996 6.12869455 22.22318786 0.03766051 0.07570928 -0.13890781 +Zn 8.83539068 3.47118034 17.69123964 0.04038418 0.36085354 -0.28460416 +Zn 11.78357572 8.57999209 22.24935940 -0.00840427 0.02719076 -0.12159403 +Zn 7.25589042 0.73312340 17.71185188 -0.04404301 -0.01833093 -0.02055669 +Zn 10.21820231 6.16646361 22.17347787 -0.01409121 0.05652005 -0.12363469 +H 6.95829921 7.56694326 24.49707947 0.00354500 -0.06354396 -0.06305084 +H 6.64630130 3.35972587 24.80228046 0.06808393 -0.03188729 -0.08582225 +H 6.43534422 5.20493880 26.04481609 -0.01640260 0.07609034 -0.06100101 +C 6.72726417 5.73486193 25.12604549 0.03648486 0.10989766 -0.28149481 +C 6.99371641 5.08227534 23.95570869 0.03907009 0.13017665 0.24219151 +O 6.75421076 7.10410112 25.34239467 0.02393108 -0.41823796 0.03750719 +O 6.92111406 3.68405732 23.91757399 -0.00772536 0.19781732 0.14072432 +49 +Lattice="8.45045896 0.0 0.0 0.0 10.30946328 -0.91123642 0.0 0.0 39.18316625" Properties=species:S:1:pos:R:3:forces:R:3 energy=-250.45746011 stress="0.0056158829951639755 -0.0 -0.0 -0.0 0.004476761561043496 -0.00010361977440234035 -0.0 -0.00010361977440234035 0.005451049894635936" free_energy=-250.45746011 dataset=OC2020 index=23 pbc="T T T" +Al 2.11261474 4.02713409 18.62339443 -0.00000000 0.09875160 0.06205263 +Al 2.11261474 7.24884137 15.88968515 -0.00000000 -0.38229012 -0.32976965 +Al 2.11261474 8.05853043 22.76003468 -0.00000000 0.07783624 -0.05203758 +Al 2.11261474 0.80542682 21.35710370 -0.00000000 -0.15912849 -0.07070830 +Al 2.11261474 5.96015846 20.90148549 -0.00000000 0.02103907 -0.22252282 +Al 2.11261474 9.18186573 18.16777622 -0.00000000 0.00686655 -0.02494367 +Al 2.11261474 2.09410973 16.34530336 -0.00000000 -0.26143369 0.10199220 +Al 2.11261415 3.04916119 23.56866522 -0.00000000 -0.13048491 -0.00735851 +Al 8.43256638 4.43702774 22.17461818 -0.05162866 0.13345858 -0.08852161 +Al 4.22522948 7.57101210 19.53463085 -0.03065977 0.08454067 -0.03829258 +Al 4.22522948 0.48325609 17.71215800 0.01414529 -0.04927570 0.03184011 +Al 4.22522948 3.70496337 14.97844873 0.00890922 0.55009815 0.40807619 +Al 4.22522948 5.63798773 17.25653979 -0.05169674 0.23276329 -0.15429236 +Al 4.22522948 8.85969501 14.52283052 0.00762825 -0.04640976 0.87728284 +Al 4.18958654 9.58556339 21.82654157 0.02475431 0.05131402 0.02193346 +Al 4.22522948 2.41628046 19.99024906 -0.01584650 -0.09688514 -0.00799716 +Al 6.33784422 4.02713409 18.62339443 -0.00000000 0.05660893 -0.01571395 +Al 6.33784422 7.24884137 15.88968515 -0.00000000 -0.37682828 -0.32830993 +Al 6.33784414 7.96759962 22.84633558 -0.00000000 0.07046680 -0.08464709 +Al 6.33784422 0.80542682 21.35710370 -0.00000000 -0.31322536 -0.37269146 +Al 6.33784422 5.96015846 20.90148549 -0.00000000 -0.03337324 -0.17966140 +Al 6.33784422 9.18186573 18.16777622 -0.00000000 0.04299602 -0.03094112 +Al 6.33784422 2.09410973 16.34530336 -0.00000000 -0.26545193 0.08323858 +Al 6.33784490 2.66037081 23.49424044 -0.00000000 -0.15326995 0.01855089 +Al 4.24312189 4.43702784 22.17461739 0.05162866 0.13345858 -0.08852161 +Al 0.00000000 7.57101210 19.53463085 0.03065977 0.08454067 -0.03829258 +Al 0.00000000 0.48325609 17.71215800 -0.01414529 -0.04927570 0.03184011 +Al 0.00000000 3.70496337 14.97844873 -0.00890922 0.55009815 0.40807619 +Al 0.00000000 5.63798773 17.25653979 0.05169674 0.23276329 -0.15429236 +Al 0.00000000 8.85969501 14.52283052 -0.00762825 -0.04640976 0.87728284 +Al 0.03564311 9.58556308 21.82654121 -0.02475431 0.05131402 0.02193346 +Al 0.00000000 2.41628046 19.99024906 0.01584650 -0.09688514 -0.00799716 +Pt 0.00000000 6.28232919 14.75063962 0.00011180 0.01094392 0.81688242 +Pt 4.22470724 6.96731704 22.01538291 -0.04601911 -0.00443978 -0.12206871 +Pt 4.22522948 10.14837792 19.30682175 0.04499330 0.07346077 0.14018336 +Pt 4.22522948 3.06062191 17.48434889 0.02345703 -0.08730112 -0.17414217 +Pt 2.11261474 3.38279264 21.12929459 -0.00000000 0.06240602 0.24830673 +Pt 2.11261474 6.60449991 18.39558532 -0.00000000 -0.04531785 -0.40965725 +Pt 2.11261474 9.82620719 15.66187605 -0.00000000 -0.03094339 -0.36770317 +Pt 2.11261499 0.22100458 23.81789173 -0.00000000 -0.02784898 -0.17885870 +Pt 4.22522948 6.28232919 14.75063962 -0.00011180 0.01094392 0.81688242 +Pt 0.00052215 6.96731683 22.01538293 0.04601911 -0.00443978 -0.12206871 +Pt 0.00000000 10.14837792 19.30682175 -0.04499330 0.07346077 0.14018336 +Pt 0.00000000 3.06062191 17.48434889 -0.02345703 -0.08730112 -0.17414217 +Pt 6.33784422 3.38279264 21.12929459 -0.00000000 0.05958154 -0.17113689 +Pt 6.33784422 6.60449991 18.39558532 -0.00000000 0.00413437 -0.30239951 +Pt 6.33784422 9.82620719 15.66187605 -0.00000000 -0.02341361 -0.38596956 +Pt 6.33784456 0.18828575 23.76860190 -0.00000000 -0.02657068 -0.24707823 +O 2.11261525 2.00492318 24.90919948 -0.00000000 0.02435757 -0.15379983 +40 +Lattice="9.38531817 0.0 -0.04655389 -0.12371265 8.91474179 -0.07883947 0.0 0.0 39.87032669" Properties=species:S:1:pos:R:3:forces:R:3 energy=-158.07920969 stress="3.950451478214455e-05 -0.0004325923752737861 0.0001439932196019721 -0.0004325923752737861 0.004437896601218462 -0.0007887315690382593 0.0001439932196019721 -0.0007887315690382593 0.0022419581108395112" free_energy=-158.07920969 dataset=OC2020 index=24 pbc="T T T" +Sb 1.50751810 4.08592329 16.56874252 0.02104046 -0.01070382 -0.80864720 +Sb 1.53844626 1.85723784 14.37343406 0.01609966 -0.01900647 0.72539221 +Sb 1.53844626 1.85723784 18.80347031 0.07788212 0.05114728 0.25405514 +Sb 1.53844626 1.85723784 23.23350657 -0.25622265 -0.11295948 -1.17839030 +Sb 1.50751810 4.08592329 20.99877877 -0.12491886 0.28014994 -0.53793527 +Sb 1.35871432 3.60595698 25.32539274 0.14883897 -0.10498807 0.59025749 +Sb 1.44566177 8.54329419 16.52932278 -0.01032366 -0.06227680 -0.81879102 +Sb 1.47658993 6.31460874 14.33401432 0.01483493 -0.01086878 0.75786251 +Sb 1.47658993 6.31460874 18.76405058 0.03911149 0.00743668 0.52880837 +Sb 1.47658993 6.31460874 23.19408683 0.21571129 0.09849217 0.52744294 +Sb 1.44566177 8.54329419 20.95935903 -0.04526943 -0.36577534 -0.48455630 +Sb 1.30383296 0.06547548 25.31760255 0.15882642 0.31034470 0.46553016 +Sb 4.63595745 4.08592329 16.55322455 -0.00874409 -0.00092108 -0.80204415 +Sb 4.66688562 1.85723784 14.35791609 -0.03944266 -0.00297492 0.72914742 +Sb 4.66688562 1.85723784 18.78795235 -0.09423062 0.04277088 0.23347493 +Sb 4.66688562 1.85723784 23.21798860 0.28073024 -0.13747817 -1.02880080 +Sb 4.63595745 4.08592329 20.98326081 0.13934410 0.33652615 -0.52232346 +Sb 4.79382512 3.66180784 25.28065031 -0.13832566 -0.01385781 0.49830764 +Sb 4.57410113 8.54329419 16.51380482 0.01630870 -0.05522277 -0.79755452 +Sb 4.60502929 6.31460874 14.31849636 -0.03760290 -0.00355533 0.78778190 +Sb 4.60502929 6.31460874 18.74853261 -0.05034823 0.01557972 0.52047604 +Sb 4.60502929 6.31460874 23.17856887 0.07224695 0.05501333 0.30729688 +Sb 4.57410113 8.54329419 20.94384107 0.07986272 -0.38328521 -0.47391176 +Sb 4.96047600 0.04754339 25.29056104 -0.14939663 0.21953674 0.37732360 +Sb 7.76439681 4.08592329 16.53770659 -0.00195720 -0.02531645 -0.76497070 +Sb 7.79532498 1.85723784 14.34239813 0.00724929 -0.04938787 0.62438438 +Sb 7.79532498 1.85723784 18.77243438 0.00975141 0.02057506 0.47084349 +Sb 7.79532498 1.85723784 23.20247064 -0.01547687 0.17098873 0.17708121 +Sb 7.76439681 4.08592329 20.96774284 -0.00752995 -0.08449150 -0.39509386 +Sb 7.76335117 4.11736674 25.21938535 0.02394849 -0.01938625 -0.17385459 +Sb 7.70254049 8.54329419 16.49828685 -0.00180346 -0.04304547 -0.73958083 +Sb 7.73346865 6.31460874 14.30297839 0.00107042 0.00824741 0.76988217 +Sb 7.73346865 6.31460874 18.73301465 0.00948096 0.06764239 0.41692030 +Sb 7.73346865 6.31460874 23.16305090 -0.04465938 -0.07844335 0.04615990 +Sb 7.70254049 8.54329419 20.92832311 -0.02093014 -0.03044492 -0.53871149 +Sb 7.70302871 8.50756479 25.19698406 -0.01279660 -0.10229370 -0.08864902 +H 3.01668901 7.42325173 25.87900491 -0.04432815 0.28303623 0.07463391 +H 2.08179221 5.89504925 25.96763597 0.13507993 0.09632651 0.12099872 +H 3.91175800 5.87450149 25.90414153 -0.46872326 0.17009581 -0.11864152 +C 2.98198503 6.38456539 25.56395054 0.10561183 -0.51722617 0.26839546 +98 +Lattice="14.49610973 0.0 -0.0 -7.24805486 11.53043576 -4.18466643 0.0 0.0 33.47733141" Properties=species:S:1:pos:R:3:forces:R:3 energy=-317.08730982 stress="0.006763885672347967 -0.0008925708635580661 0.0011374388605733424 -0.0008925708635580661 0.0014451317913026934 0.0006726411845042946 0.0011374388605733424 0.0006726411845042946 0.004312878954974201" free_energy=-317.08730982 dataset=OC2020 index=25 pbc="T T T" +Sr 6.04004570 1.40888815 16.58783396 0.13454370 -0.54262834 -0.29872524 +Sr 2.20268554 1.41906445 18.57098454 -0.06502660 0.29312176 -0.16894715 +Sr 1.24447993 4.43755197 16.73896328 0.12700057 0.00194163 0.00849109 +Sr -2.24867822 4.02125665 18.68752223 -0.04366424 -0.04410414 -0.05134687 +Sr 6.04004570 1.40888815 12.40316754 -0.61812635 0.32987878 0.55904856 +Sr 2.41601826 1.40888815 14.49550075 -0.17263208 -0.46818927 -0.97086232 +Sr 1.20800917 4.29149709 12.40316754 0.26891749 -0.27940681 0.18902598 +Sr -2.41601826 4.29149709 14.49550075 0.04732322 -0.05660024 -0.51010543 +Sr 2.41601827 7.17410603 14.49550075 0.00756103 -0.54753554 -0.41331282 +Sr -1.36296432 7.13196759 16.64470417 -0.10587863 0.10078161 -0.23167452 +Sr -2.32234164 10.11646868 14.58490556 0.08697070 0.04283656 -0.06553853 +Sr -6.06114920 9.78344952 16.44243576 -0.13255934 -0.08300673 -0.07637042 +Sr 2.41601827 7.17410603 10.31083432 -0.61768986 0.35307797 0.55125639 +Sr -1.20800917 7.17410603 12.40316754 -0.11369142 -0.52632567 -0.90422838 +Sr -2.41601826 10.05671497 10.31083432 0.26685401 -0.25955383 0.12693250 +Sr -6.04004569 10.05671497 12.40316754 0.07807199 -0.05316724 -0.66740843 +Sr 13.28810056 1.40888815 16.58783396 0.07598368 -0.24724923 -0.41845514 +Sr 9.50299142 1.48938777 18.55635240 -0.06878613 0.11474184 -0.16484538 +Sr 8.61273255 4.44989818 16.72271359 0.04581142 0.03399940 -0.14506222 +Sr 4.80523315 4.01492875 18.53940010 -0.15179707 -0.10578402 -0.07684420 +Sr 13.28810056 1.40888815 12.40316754 -0.60196412 0.34438390 0.58184568 +Sr 9.66407313 1.40888815 14.49550075 -0.11252200 -0.47020717 -0.96059682 +Sr 8.45606404 4.29149709 12.40316754 0.28861121 -0.26783769 0.15650572 +Sr 4.83203660 4.29149709 14.49550075 0.09349957 -0.04340167 -0.58671732 +Sr 9.66407313 7.17410603 14.49550075 0.19161176 -0.59431618 -0.28715686 +Sr 5.81687381 7.23007695 16.50330726 -0.11910969 0.11936488 -0.21374413 +Sr 4.91904059 10.19946372 14.58052844 0.06123762 0.06815473 -0.10349036 +Sr 1.18831229 9.78699594 16.41004757 -0.15057734 -0.03666128 -0.09464576 +Sr 9.66407313 7.17410603 10.31083432 -0.62260377 0.34378720 0.55422520 +Sr 6.04004570 7.17410603 12.40316754 -0.12569882 -0.50015832 -1.00396794 +Sr 4.83203661 10.05671497 10.31083432 0.27612682 -0.24955685 0.12125498 +Sr 1.20800917 10.05671497 12.40316754 0.06520230 -0.00903307 -0.60466564 +H -1.19107053 4.47992735 16.61260154 -0.00593694 0.05664597 0.07387268 +H 2.51429964 3.76836548 18.96411901 0.11560347 -0.01572573 -0.06435688 +H 1.20800917 1.40888815 16.58783396 -0.10956420 -0.19166437 -0.22794393 +H 4.67271029 1.45496331 18.94308592 -0.09088593 0.07123330 -0.08164127 +H -0.00000007 5.73280156 14.49550075 0.08222733 0.07325660 0.09001061 +H 3.71390795 5.65858464 16.84698655 0.08232606 0.02731936 -0.06752494 +H -0.04770546 2.87422804 18.21681497 -0.04492220 -0.06956966 -0.02565558 +H 3.62402736 2.85019262 16.58783396 0.28776026 0.06870401 0.10383925 +H -1.20800917 4.29149709 12.40316754 0.19904383 -0.26938251 0.03578822 +H 2.41601827 4.29149709 14.49550075 -0.05934131 0.18347620 0.31539460 +H 1.20800917 1.40888815 12.40316754 -0.39706115 0.60470027 -0.27191506 +H 4.83203660 1.40888815 14.49550075 0.14326317 0.12040125 0.07328629 +H -0.00000007 5.73280156 10.31083432 0.90901475 -0.16031571 0.45426209 +H 3.62402736 5.73280156 12.40316754 -0.39660531 0.18572765 0.25123728 +H -0.00000007 2.85019262 14.49550075 -0.09536160 0.04119259 0.12514925 +H 3.62402736 2.85019262 12.40316754 0.07316098 0.06913356 0.59291919 +H -4.74061275 10.60590743 14.69034564 0.03553710 -0.09159847 0.06584805 +H -1.12932863 9.57319906 16.88391468 0.02939641 0.00429228 -0.07259475 +H -2.41601826 7.17410603 14.49550075 -0.01854376 -0.01313776 0.09143517 +H 1.10980665 7.36621750 16.62256180 -0.07275756 -0.06621935 0.01070682 +H -3.62402750 11.49801944 12.40316753 0.05056716 0.08377793 0.09596794 +H 0.08329936 11.45099486 14.66364090 0.04931927 -0.04237078 -0.04294207 +H -3.81484320 8.73413697 16.16003020 -0.05053442 0.03434142 -0.03489499 +H -0.00000007 8.61541050 14.49550075 0.26768864 0.15059377 0.00515431 +H -4.83203660 10.05671497 10.31083432 0.20018750 -0.29532755 0.09002051 +H -1.20800916 10.05671497 12.40316754 -0.05998962 0.15276165 0.23939626 +H -2.41601826 7.17410603 10.31083432 -0.40252476 0.60335336 -0.26339947 +H 1.20800917 7.17410603 12.40316754 0.14376158 0.10611306 0.05092937 +H -3.62402750 11.49801944 8.21850111 0.94058926 -0.15152346 0.45248474 +H -0.00000007 11.49801944 10.31083432 -0.42049654 0.19048621 0.26339106 +H -3.62402750 8.61541050 12.40316754 -0.14527376 0.10218472 0.25652428 +H -0.00000007 8.61541050 10.31083432 0.05821987 0.07072442 0.58986742 +H 6.15302504 4.87742633 16.81430962 0.04326840 -0.05643946 0.05782497 +H 9.85022420 3.84729074 19.04347741 0.03042503 0.01573317 -0.04797862 +H 8.45606403 1.40888815 16.58783396 -0.13077349 -0.11418361 -0.17004387 +H 11.93157389 1.39720413 19.01311246 -0.04948945 0.03874502 -0.11855622 +H 7.24805480 5.73280156 14.49550075 0.05537452 0.11727540 0.09815677 +H -3.56930824 5.70985311 16.64588805 0.05854493 -0.04198908 -0.00999432 +H 7.14394794 2.98233971 18.25450693 -0.04872589 0.01630744 -0.04176007 +H 10.87208223 2.85019262 16.58783396 0.08668629 0.01337243 0.16682156 +H 6.04004570 4.29149709 12.40316754 0.18599675 -0.27457591 0.08328317 +H 9.66407313 4.29149709 14.49550075 -0.10357052 0.14048886 0.24016263 +H 8.45606403 1.40888815 12.40316754 -0.40480531 0.61376153 -0.26706702 +H 12.08009147 1.40888815 14.49550075 0.12931681 0.09161549 0.04679229 +H 7.24805480 5.73280156 10.31083432 0.91905361 -0.15412499 0.45854359 +H 10.87208223 5.73280156 12.40316754 -0.43667910 0.21223087 0.22366918 +H 7.24805479 2.85019262 14.49550075 -0.16877350 0.08889153 0.22383278 +H 10.87208223 2.85019262 12.40316754 0.05322640 0.05465136 0.56479065 +H 2.51150588 10.66456288 14.67796618 0.03410761 -0.08837075 0.09501991 +H 6.11613911 9.60865930 16.93490969 0.04747006 0.00347980 -0.04501331 +H 4.83203660 7.17410603 14.49550075 -0.10709278 -0.13238077 -0.12618408 +H 8.24200006 7.27055432 16.88616741 -0.03571922 0.02120474 -0.07981775 +H 3.62402737 11.49801944 12.40316753 0.07519751 0.09693906 0.11197950 +H 7.33714267 11.38703876 14.69251376 0.06332482 0.00297042 -0.04422141 +H 3.50428653 8.76024742 16.11505508 -0.01747461 0.00467137 -0.02542807 +H 7.24805480 8.61541050 14.49550075 0.21471941 0.07167578 0.15498101 +H 2.41601827 10.05671497 10.31083432 0.20077908 -0.29252929 0.08417169 +H 6.04004570 10.05671497 12.40316754 -0.05364587 0.14529996 0.26735570 +H 4.83203660 7.17410603 10.31083432 -0.41049048 0.60463439 -0.25516927 +H 8.45606404 7.17410603 12.40316754 0.12644878 0.11685614 0.06282283 +H 3.62402737 11.49801944 8.21850111 0.93081249 -0.16002040 0.45032982 +H 7.24805480 11.49801944 10.31083432 -0.41634295 0.17531477 0.26243455 +H 3.62402736 8.61541050 12.40316754 -0.14166593 0.10718910 0.25433968 +H 7.24805480 8.61541050 10.31083432 0.05646306 0.06373089 0.59713036 +C -0.44087787 6.05692868 19.17744477 -0.46760021 0.58946980 -1.24923085 +N -0.17703352 5.61095114 20.22543811 0.09076646 -0.48682625 0.97153153 +57 +Lattice="10.10764101 0.0 -0.0 -0.0 10.10764101 -0.0 0.0 0.0 30.32292303" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.93331576 stress="0.014731188018593763 -0.0 -0.0 -0.0 0.014728206973971095 7.634613962780403e-08 -0.0 7.634613962780403e-08 0.00833540885981202" free_energy=-279.93331576 dataset=OC2020 index=26 pbc="T T T" +Zr 1.68460778 0.27800642 19.16076305 -0.00000000 -0.00006260 2.86025447 +Zr 1.68460687 0.27800683 15.72575807 -0.00000000 -0.00008267 -0.03654344 +Zr 1.68460687 0.27800683 12.35654444 -0.00000000 -0.00005931 -0.30642583 +Zr 1.68460505 3.64750297 19.09165560 -0.00000000 0.01948961 -0.26759913 +Zr 1.68460687 3.64722046 15.72575807 -0.00000000 -0.01045318 0.12066352 +Zr 1.68460687 3.64722046 12.35654444 -0.00000000 0.00120491 -0.27474974 +Zr 1.68460626 7.01615098 19.09166014 -0.00000000 -0.01954925 -0.26765509 +Zr 1.68460687 7.01643420 15.72575807 -0.00000000 0.01039707 0.12072170 +Zr 1.68460687 7.01643420 12.35654444 -0.00000000 -0.00112878 -0.27469399 +Zr 5.05410574 0.27801067 19.09165650 0.01975351 -0.00011352 -0.26699972 +Zr 5.05382051 0.27800683 15.72575807 -0.01049555 -0.00010076 0.12129283 +Zr 5.05382051 0.27800683 12.35654444 0.00180832 -0.00002934 -0.27442232 +Zr 5.05654886 3.64994083 19.08807719 0.07432345 0.07422576 -0.40395393 +Zr 5.05382051 3.64722046 15.72575807 0.01528968 0.01532185 0.05358703 +Zr 5.05382051 3.64722046 12.35654444 -0.01520489 -0.01578219 -0.28648372 +Zr 5.05654573 7.01370847 19.08808022 0.07434147 -0.07417461 -0.40399666 +Zr 5.05382051 7.01643420 15.72575807 0.01528389 -0.01534489 0.05359648 +Zr 5.05382051 7.01643420 12.35654444 -0.01524187 0.01581357 -0.28649864 +Zr 8.42274759 0.27801168 19.09165802 -0.01975351 -0.00011352 -0.26699972 +Zr 8.42303414 0.27800683 15.72575807 0.01049555 -0.00010076 0.12129283 +Zr 8.42303414 0.27800683 12.35654444 -0.00180832 -0.00002934 -0.27442232 +Zr 8.42030791 3.64994194 19.08807294 -0.07432345 0.07422576 -0.40395393 +Zr 8.42303414 3.64722046 15.72575807 -0.01528968 0.01532185 0.05358703 +Zr 8.42303414 3.64722046 12.35654444 0.01520489 -0.01578219 -0.28648372 +Zr 8.42030973 7.01370594 19.08807992 -0.07434147 -0.07417461 -0.40399666 +Zr 8.42303414 7.01643420 15.72575807 -0.01528389 -0.01534489 0.05359648 +Zr 8.42303414 7.01643420 12.35654444 0.01524187 0.01581357 -0.28649864 +Zn 10.10658203 1.96364831 17.41746334 0.00894972 -0.00862903 0.31924338 +Zn 0.00000000 1.96261369 14.04115141 -0.00136650 0.00152468 0.10133135 +Zn 0.00000000 1.96261369 10.67193747 0.00352344 -0.00309790 0.18923741 +Zn 0.00016627 5.33180196 17.41640931 0.01827458 -0.00014480 0.26590755 +Zn 0.00000000 5.33182733 14.04115141 0.00004745 -0.00034790 0.10937235 +Zn 0.00000000 5.33182733 10.67193747 -0.00602670 -0.00075709 0.19651204 +Zn 10.10658223 8.69996107 17.41746243 0.00865674 0.00898866 0.31866186 +Zn 0.00000000 8.70104097 14.04115141 -0.00166915 -0.00116534 0.10185050 +Zn 0.00000000 8.70104097 10.67193747 0.00325561 0.00388313 0.18910411 +Zn 3.37027211 1.96364720 17.41746273 -0.00894972 -0.00862903 0.31924338 +Zn 3.36921364 1.96261369 14.04115141 0.00136650 0.00152468 0.10133135 +Zn 3.36921364 1.96261369 10.67193747 -0.00352344 -0.00309790 0.18923741 +Zn 3.36904646 5.33180257 17.41640810 -0.01827458 -0.00014480 0.26590755 +Zn 3.36921364 5.33182733 14.04115141 -0.00004745 -0.00034790 0.10937235 +Zn 3.36921364 5.33182733 10.67193747 0.00602670 -0.00075709 0.19651204 +Zn 3.37027261 8.69996127 17.41746243 -0.00865674 0.00898866 0.31866186 +Zn 3.36921364 8.70104097 14.04115141 0.00166915 -0.00116534 0.10185050 +Zn 3.36921364 8.70104097 10.67193747 -0.00325561 0.00388313 0.18910411 +Zn 6.73842778 1.96242559 17.41640961 -0.00000000 -0.01835954 0.26658250 +Zn 6.73842737 1.96261369 14.04115141 -0.00000000 -0.00033032 0.10836678 +Zn 6.73842737 1.96261369 10.67193747 -0.00000000 0.00586733 0.19651756 +Zn 6.73842818 5.33180257 17.41638202 -0.00000000 0.00012419 0.24321341 +Zn 6.73842737 5.33182733 14.04115141 -0.00000000 -0.00006121 0.14351918 +Zn 6.73842737 5.33182733 10.67193747 -0.00000000 -0.00040469 0.18764349 +Zn 6.73842717 8.70118813 17.41640749 -0.00000000 0.01842271 0.26614379 +Zn 6.73842737 8.70104097 14.04115141 -0.00000000 0.00027578 0.10885039 +Zn 6.73842737 8.70104097 10.67193747 -0.00000000 -0.00540922 0.19649328 +C 1.68460687 0.27805494 23.16399838 -0.00000000 -0.00129523 -6.64066549 +C 1.68460697 0.27795457 21.69918894 -0.00000000 0.00089310 2.15874838 +O 1.68460687 0.27776748 24.33997016 -0.00000000 0.00038071 0.89593044 +118 +Lattice="9.30754786 -0.0 -2.09045088 -6.12669743 13.33448894 2.53700976 0.0 0.0 41.1476898" Properties=species:S:1:pos:R:3:forces:R:3 energy=-429.1351072 stress="0.004973583159652607 2.7221786558227627e-05 -0.00018492331379299577 2.7221786558227627e-05 0.004289929356582458 -3.3098473234193883e-06 -0.00018492331379299577 -3.3098473234193883e-06 0.005230051550631141" free_energy=-429.1351072 dataset=OC2020 index=27 pbc="T T T" +Sr -4.36077266 12.61129280 21.47996095 -0.01261454 0.08043162 -0.77519905 +Sr 7.32060739 2.65910391 28.10719227 -0.38341553 -0.01888477 0.01791438 +Sr -0.50221134 9.27767056 23.75207021 -0.04869080 0.01580078 -0.26920099 +Sr 3.35634998 5.94404833 26.02417907 -0.06252349 -0.10047245 -0.40202509 +Sr 4.99453442 3.05692852 19.00620517 -0.17089056 0.17379454 -0.88136541 +Sr 1.13597310 6.39055076 16.73409591 0.34038175 1.07025204 1.02229679 +Sr 2.72639831 13.05779523 23.81532378 -0.04815812 0.03645635 -0.27010563 +Sr -2.72258823 9.72417299 28.17788352 -0.09440880 0.12576064 -0.42753735 +Sr 2.77034744 7.39044061 22.28353393 -0.06688189 0.03409855 -0.20388188 +Sr -1.08821388 10.72406285 20.01142466 -0.73288010 -0.29967714 -0.79990550 +Sr 6.62890876 4.05681838 24.55564278 -0.12919792 0.08653039 -0.25926717 +Sr 1.03744736 0.79143352 28.78786591 0.19130096 -0.29628675 -0.25065168 +Sr -0.45826221 3.61031595 22.22027995 -0.11424925 -0.03943178 -0.24156879 +Sr 4.99072433 6.94393818 17.85772021 0.45801076 0.65265103 -0.87184631 +Sr 3.40029911 0.27669371 24.49238921 -0.02925060 -0.01751902 -0.27754075 +Sr 1.10550496 10.14213561 29.32542987 -0.04212787 -0.18170566 -0.87466653 +Sr 3.54947737 3.65479420 22.33742723 -0.06475235 0.02711911 -0.24740540 +Sr -0.30908396 6.98841644 20.06531837 -0.39657057 0.28673551 -0.55995897 +Sr 7.40803869 0.32117197 24.60953608 -0.30358404 -0.08329237 -0.29374724 +Sr -4.15537944 10.22368828 31.54390078 -0.11400539 0.02475201 0.00894403 +Sr 1.08347257 3.07159633 25.66960423 -0.01053885 0.18551567 -0.29093299 +Sr -2.77508875 6.40521856 23.39749538 -0.04711685 0.08277424 -0.20376942 +Sr -1.20180387 13.05460428 30.47785545 -0.18511653 0.08974658 -0.15512788 +Sr 2.67389778 9.73884080 19.03493524 -0.18114732 -0.30229028 -1.12559110 +Sr 0.98679484 3.01245027 18.88905789 -0.28134322 -0.22866581 -0.23465863 +Sr -2.87123611 6.44085898 30.29545812 -0.02481105 -0.19651783 -0.03702046 +Sr -1.28134126 13.01331697 23.69817651 -0.02881352 -0.00467780 -0.12342412 +Sr 2.57722006 9.67969474 25.97028577 -0.14359138 0.06327873 -0.22153220 +Sr 3.27646804 3.82152505 29.29729652 -0.14293306 0.18822000 -0.23800781 +Sr -0.40576168 6.92927038 27.00066849 0.25521740 -0.11162462 0.28191291 +Sr 7.31136096 0.26202591 17.82898974 -0.01629756 0.30256561 -0.43519992 +Sr -4.26432300 10.26289261 24.72855964 -0.01899677 -0.02849732 -0.32984938 +H 4.84189941 5.82585955 23.32797026 0.07561168 0.08693181 0.11214713 +H 0.98333808 9.15948179 21.05586099 0.07904171 0.08930239 0.14008060 +H -0.60708713 2.49223732 27.69052999 -0.16897132 -0.20978990 -0.14768223 +H -2.87522324 12.49310402 18.78375214 0.10098715 0.38119621 0.89235948 +H 1.60480442 2.01016341 23.22693608 0.04248267 -0.03740659 0.00712601 +H -2.25375690 5.34378564 20.95482723 -0.05118712 -0.14719855 -0.17265574 +H -0.66333168 12.01103011 28.03605511 0.03885245 0.00816952 0.10321426 +H 3.19522964 8.67740788 16.59226750 -0.23844666 -0.94751385 0.41473476 +H -0.30562720 0.84138492 17.89851486 0.09978485 -0.28713068 -0.07739333 +H 5.13575721 4.16172920 27.27264845 -0.00609136 -0.01221678 0.00449098 +H -2.57376330 10.84225162 22.70763389 0.01523278 -0.02587761 0.06409973 +H 1.28479802 7.50862939 24.97974274 -0.03352914 -0.07487326 0.03422929 +H 2.93146779 4.65708106 17.99954903 -0.23652706 0.27670251 0.19205053 +H -0.96476435 7.93682330 29.56765837 0.24093038 -0.91466050 -0.61030593 +H 6.79002911 1.32345883 20.27165789 -0.01424856 0.04284421 0.19378326 +H -4.78565486 11.32432553 27.17122738 -0.03049350 0.05920449 0.18549063 +H 5.27919482 1.47748484 16.20543816 -0.35366504 -0.03976099 1.00420042 +H 1.41627379 4.76072991 27.63670876 -0.07388041 -0.12912314 0.04971527 +H 3.01105872 11.47835155 21.01455678 -0.07079564 -0.04190141 0.07944034 +H -2.43792782 8.14472931 25.37711651 -0.07901702 -0.09160468 0.12257352 +H 3.03015784 1.80384126 20.50364535 -0.06376498 -0.07208555 0.12989285 +H -0.82840348 5.13746349 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0.18514644 +Pd 4.42266439 2.71185862 26.45888921 -0.09294943 0.12294853 0.05209637 +Pd 2.13556709 12.73830087 17.49198232 0.64171506 -0.46160968 0.89106531 +Pd 2.74207459 5.52627332 19.59645464 -0.08125489 0.00772370 -0.17527696 +Pd -1.18679098 9.01617884 30.73554427 -0.33363267 0.33399074 0.28744806 +Pd 6.60063591 2.19265109 21.86856350 0.07482066 0.00531804 0.14853059 +Pd -4.97504805 12.19351779 28.76813340 0.05425202 0.03183358 0.22660082 +C 2.15208785 10.93498152 32.57167523 0.76962509 1.18356068 2.96979785 +C 1.97010854 9.95447455 31.67138141 0.57007410 -0.56170591 1.55018405 +O 2.08340830 12.35040139 32.60740700 0.02983360 0.59592128 0.22169269 +55 +Lattice="8.50496129 0.0 -2.27149855 0.0 11.95004834 0.0 0.0 0.0 35.9274308" Properties=species:S:1:pos:R:3:forces:R:3 energy=-187.2978612 stress="0.003457420978489914 0.0004879819177548693 0.001520204463340525 0.0004879819177548693 0.003227187391748514 -1.5794095152483703e-05 0.001520204463340525 -1.5794095152483703e-05 0.004738018394132843" free_energy=-187.2978612 dataset=OC2020 index=28 pbc="T T T" +Ag 3.85243074 2.71370624 15.88513808 0.03375602 0.01261814 -0.11749554 +Ag 0.40004991 5.70121833 16.91057526 -0.05100229 0.10375361 -0.03706549 +Ag 4.18103115 3.13473537 12.90753775 -0.21760660 0.23125302 -0.31901415 +Ag 0.07144950 0.14722328 13.90027034 -0.29732275 -0.31802724 -0.26541510 +Ag 3.66471357 2.93371775 21.76266104 -0.06226630 0.05756105 -0.11015325 +Ag 0.54725752 5.06440133 22.67349469 -0.01365984 -0.07527637 -0.05738403 +Ag 4.18103115 3.13473537 18.89544265 0.07880321 0.01473075 -0.22611786 +Ag 0.07144950 0.14722328 19.88817559 0.01046584 0.12339939 0.29115143 +Ag 3.85243074 8.68873041 15.88513808 0.03560037 0.00367971 -0.12153895 +Ag 0.40004991 11.67624250 16.91057526 -0.08790914 0.11029140 -0.02784075 +Ag 4.18103115 9.10975954 12.90753775 -0.21811193 0.23288395 -0.32208386 +Ag 0.07144950 6.12224745 13.90027034 -0.29607807 -0.31724493 -0.26406754 +Ag 3.00856380 7.83475713 21.31854126 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8.43351179 9.10975954 11.77178848 -0.21922124 0.23648959 -0.31900967 +Ag 4.32393014 6.12224745 12.76452107 -0.29494338 -0.31680660 -0.26502205 +Ag 7.46515901 8.85959471 20.60491064 -0.01292600 0.01721669 -0.13952092 +Ag 6.52504117 11.34699178 20.49316834 0.04320256 0.03332617 -0.11704982 +Ag 8.43351179 9.10975954 17.75969337 -0.02167446 -0.13089390 0.22734226 +Ag 4.32393014 6.12224745 18.75242632 0.01530733 0.00457382 0.07628434 +H 8.16744751 1.53357516 20.97634066 0.07646299 0.02290521 -0.04166327 +H 2.31052302 1.20114345 24.22111489 -0.23223581 -0.06500125 -0.03846079 +H 0.36234758 3.28437435 24.87272422 0.00567945 -0.03652008 -0.18153121 +H 1.89429191 3.53735138 24.00553956 -0.13493764 -0.04797035 -0.03559180 +C 0.70435887 1.88769919 23.27732133 -0.05371704 -0.00612445 0.19136758 +C 0.81963588 3.27713322 23.86749181 0.04819081 -0.16004389 0.00882046 +S 3.00155699 4.60785069 11.34659821 0.68940778 0.05454377 0.92269246 +S 1.25092365 1.62033860 15.46120988 -0.25313507 -0.02466917 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13.28699631 0.00003622 0.00221523 -0.36544579 +Rh 5.93388964 4.19589361 17.48288991 -0.01899665 0.05007816 -0.18309512 +Rh 5.93880575 1.38649444 20.32365490 -0.00063780 0.05077615 -0.04958596 +Rh 5.93388964 1.39863120 17.48288991 0.01560258 -0.05627307 -0.23075737 +Rh 5.92117664 4.19854407 20.32922268 -0.02232921 -0.05031229 -0.04574271 +Rh 3.95594206 2.75404616 21.55073693 0.00012901 0.06603726 0.04585545 +Rh 3.95592639 0.00000000 18.88152123 -0.00035159 -0.02089684 -0.04604490 +Rh 5.93388964 9.79041842 11.88836533 0.00475839 -0.13212785 0.98642346 +Rh 5.93388964 6.99315601 14.68562762 -0.00149696 0.07190073 -0.32745683 +Rh 5.93388964 6.99315601 11.88836533 -0.00396786 0.13648621 0.98853325 +Rh 5.93388964 9.79041842 14.68562762 -0.00679514 -0.07771007 -0.32729102 +Rh 3.95592639 8.39178722 16.08425894 0.00001920 0.00754845 -0.05218618 +Rh 3.95592639 5.59452481 13.28699631 0.00000024 0.00229937 -0.39454462 +Rh 5.93388964 9.79041842 17.48288991 0.01197862 0.05159448 -0.23013141 +Rh 5.92342950 6.97965844 20.32867688 -0.02088171 0.06672725 -0.05198208 +Rh 5.93388964 6.99315601 17.48288991 -0.02018336 -0.05206262 -0.17369030 +Rh 5.93681280 9.79202449 20.32886821 0.00051688 -0.05793523 -0.05982402 +Rh 3.95592366 8.40828323 21.56145895 -0.00007050 -0.02676882 0.00248984 +Rh 3.95592639 5.59452481 18.88152123 0.00010640 -0.01407414 0.00445686 +Rh 9.88981604 4.19589361 11.88836533 0.00030703 -0.13137772 0.99071733 +Rh 9.88981604 1.39863120 14.68562762 -0.00012609 0.05904623 -0.32912573 +Rh 9.88981604 1.39863120 11.88836533 -0.00044582 0.12962535 0.99227812 +Rh 9.88981604 4.19589361 14.68562762 0.00003276 -0.07403006 -0.31627115 +Rh 7.91185290 2.79726241 16.08425894 -0.00685610 0.00268559 -0.04524851 +Rh 7.91185290 0.00000000 13.28699631 -0.00556693 0.00132747 -0.37947614 +Rh 9.88981604 4.19589361 17.48288991 -0.00011955 0.04976290 -0.21833648 +Rh 9.88987134 1.38876056 20.33632414 -0.00031599 0.06893008 -0.05658672 +Rh 9.88981604 1.39863120 17.48288991 0.00014147 -0.04621927 -0.21651925 +Rh 9.88971350 4.19593310 20.33735734 0.00103607 -0.05887178 -0.03996690 +Rh 7.90737317 2.79222095 21.57447663 -0.00466484 0.01164485 -0.01851469 +Rh 7.91185290 0.00000000 18.88152123 0.01274355 -0.02099303 -0.02720545 +Rh 9.88981604 9.79041842 11.88836533 0.00042094 -0.13079949 0.99502278 +Rh 9.88981604 6.99315601 14.68562762 -0.00005704 0.07133251 -0.31633626 +Rh 9.88981604 6.99315601 11.88836533 -0.00032748 0.13016161 0.99018449 +Rh 9.88981604 9.79041842 14.68562762 0.00009834 -0.05972092 -0.32862473 +Rh 7.91185290 8.39178722 16.08425894 -0.00317764 -0.00472627 -0.04421105 +Rh 7.91185290 5.59452481 13.28699631 0.00644840 0.00124464 -0.38260411 +Rh 9.88981604 9.79041842 17.48288991 -0.00009067 0.04193469 -0.22530063 +Rh 9.88993721 6.97953972 20.34003566 -0.00092247 0.08457283 -0.05739318 +Rh 9.88981604 6.99315601 17.48288991 0.00011170 -0.05399465 -0.20576326 +Rh 9.88981544 9.78835068 20.33703006 -0.00006101 -0.05368203 -0.06025148 +Rh 7.90754632 8.38211932 21.57379622 -0.00562928 0.00156505 -0.00746697 +Rh 7.91185290 5.59452481 18.88152123 -0.00012517 -0.01321102 0.01309054 +N 3.95667204 4.65617676 24.79010106 -0.05345182 -0.09220424 0.17639507 +O 3.95528161 5.53112363 23.69553005 0.00606141 -0.24931008 0.07266206 +O 2.84611944 4.32512724 25.22109688 0.63037637 0.20399216 -0.27461463 +O 5.06650321 4.32822504 25.22213075 -0.58270058 0.19267149 -0.26192751 +38 +Lattice="13.87004738 0.0 -0.23813425 -0.33069575 11.38734847 0.23813425 0.0 0.0 38.99878823" Properties=species:S:1:pos:R:3:forces:R:3 energy=-43.35977597 stress="0.0007820999905580447 -2.714413594319251e-06 -7.478886437636877e-05 -2.714413594319251e-06 0.000754165161514258 -3.918637882048915e-06 -7.478886437636877e-05 -3.918637882048915e-06 0.0005631939252424273" free_energy=-43.35977597 dataset=OC2020 index=33 pbc="T T T" +Hg 0.86494151 3.55454488 22.00485805 0.01028460 0.00209871 0.00873315 +Hg 5.47471074 9.25222063 18.79755477 0.00228459 -0.00149729 0.00559256 +Hg 3.32838401 3.55854640 15.46827780 0.01218085 -0.00254263 0.03234288 +Hg 1.54090381 9.34044594 26.19920160 -0.01960890 -0.01168472 -0.02636587 +Hg 2.98818295 0.71170928 19.69634854 0.01103614 -0.00441084 -0.01115960 +Hg 0.51116060 6.40538351 16.60520582 -0.00527098 0.00267914 0.00970602 +Hg 5.29985756 0.71170928 13.15686133 -0.01638380 -0.00197990 0.04467965 +Hg 4.85005130 6.02109763 22.73791428 -0.00314412 -0.01288702 -0.03148079 +Hg 6.60185824 0.37095278 20.95187933 0.00747573 0.04372996 -0.05531130 +Hg 4.43532263 5.24235114 19.10014060 0.01061068 0.01572016 0.00001924 +Hg 1.95830015 10.93602538 16.00899788 0.01215299 0.01890332 0.01245462 +Hg 1.89363422 5.23511118 25.99970878 0.00536625 0.00885294 -0.04094305 +Hg 1.63322265 7.56841589 21.11793496 -0.00817932 -0.01423060 -0.00204578 +Hg 6.42191960 1.87474165 17.66959086 -0.01180807 -0.01671523 0.01819265 +Hg 3.94489726 7.56841589 14.57844775 -0.00800099 -0.00538479 0.04500518 +Hg 3.79527753 2.29584580 24.41220816 -0.02798544 0.04154860 -0.02439294 +Hg 7.93905853 3.57699060 21.91892017 0.00089534 -0.00177963 -0.00027294 +Hg 12.40973443 9.25222063 18.67848765 0.00873932 0.00056121 0.01170508 +Hg 10.26340770 3.55854640 15.34921068 0.01141281 -0.00233318 0.03155680 +Hg 11.19020117 9.28696856 26.10942166 0.02577518 0.00083469 -0.03514813 +Hg 9.92320664 0.71170928 19.57728142 -0.00884184 0.00537801 -0.01651810 +Hg 7.44618429 6.40538351 16.48613869 -0.00574659 0.00320927 0.01079243 +Hg 12.23488125 0.71170928 13.03779421 -0.01627066 -0.00229409 0.04339885 +Hg 12.03037953 6.37595143 23.03322611 -0.00339967 -0.00194422 -0.01787958 +Hg 13.45769856 10.91241804 22.41580536 0.00645107 0.00363487 -0.00957388 +Hg 11.37034632 5.24235114 18.98107347 0.01047457 0.01029350 -0.00789394 +Hg 8.89332384 10.93602538 15.88993075 0.01514457 0.01643168 0.01097773 +Hg 8.96849616 5.12866589 25.87529061 0.01628079 -0.00330498 -0.04211393 +Hg 8.56824634 7.56841589 20.99886783 0.01201598 -0.03741990 -0.04623609 +Hg 13.35694329 1.87474165 17.55052373 -0.00971280 -0.01179643 0.00704116 +Hg 10.87992095 7.56841589 14.45938062 -0.00736719 -0.00627916 0.04401008 +Hg 11.10193979 1.87952616 24.26373789 -0.00347796 0.00333182 -0.02055026 +H 4.78552945 9.16306054 24.89091176 0.12614382 0.13231226 -0.02788756 +H 6.92130973 7.83041167 24.92074557 0.03967874 -0.02446472 0.02748373 +C 5.72036711 9.73510877 24.63247606 0.11785210 -0.23104684 0.10265252 +C 7.00553986 8.86870464 24.51806178 0.16369945 0.46475128 -0.34132198 +O 5.73114191 10.93918833 24.46369443 -0.04732724 -0.11174919 -0.01677494 +O 8.02112790 9.29463566 23.98636338 -0.42342997 -0.26852609 0.30752632 +26 +Lattice="8.22763225 0.0 0.0 0.0 9.49715391 -3.35901345 0.0 0.0 40.22428261" Properties=species:S:1:pos:R:3:forces:R:3 energy=-110.84133865 stress="0.0030118716796594517 -7.10767767558227e-05 -0.00010970283033604482 -7.10767767558227e-05 0.0016682664353605328 -0.0003801309619010014 -0.00010970283033604482 -0.0003801309619010014 0.0021867645829525264" free_energy=-110.84133865 dataset=OC2020 index=34 pbc="T T T" +Rb 4.10422583 2.00664510 20.28482289 -0.01609681 -0.02480889 0.02933273 +Rb 4.11381612 7.12943309 14.36464890 -0.00195045 -0.28586689 0.10586112 +Rb 0.27640755 8.91896034 20.59945995 0.13556498 -0.05162574 -0.12306089 +Rb 0.00000000 4.75514462 17.71841992 0.02431024 0.02997281 -0.43708219 +Sr 4.11381612 7.06089242 19.34875521 -0.09919560 -0.00892521 0.32283063 +Sr 4.11381612 2.31231546 16.00022661 -0.00073987 0.62498753 -0.56553036 +Sr 0.00000000 9.43518090 15.99498419 0.00985517 -0.66156592 -0.58645034 +Sr 8.13415820 4.44944966 22.69424058 -0.00424585 -0.06748540 -0.13676888 +N 3.73150619 3.08989076 24.34483941 -0.26225504 0.05774224 -0.19576114 +N 5.80519032 2.94896487 25.31135294 0.26487250 -0.42740912 0.49246067 +Cl 6.17455489 1.11672294 17.67742767 -0.21569325 0.03952735 0.21128374 +Cl 6.21639939 5.74732188 21.17678662 -0.00245043 0.07210861 -0.09609963 +Cl 4.11381612 4.62353876 17.76325718 0.01815091 -0.07522653 0.11559410 +Cl 3.55281453 9.16677803 21.12508210 -0.04860061 -0.03939584 -0.11439200 +Cl 2.05307736 1.11672294 17.67742767 0.21368985 0.03571930 0.20821242 +Cl 1.81961690 5.62053060 20.96692115 -0.07003229 -0.01037837 -0.00569252 +Cl 2.06073877 8.23958837 17.67218524 0.05414939 -0.05785141 0.01388414 +Cl 2.06073877 3.49101141 14.32365664 0.41514989 -0.06729277 0.33124632 +Cl 8.20138257 1.94024974 21.55571533 -0.00524983 0.07270996 0.02594481 +Cl 0.00000000 6.99782723 14.40948615 -0.00400426 0.41714364 0.43786437 +Cl 6.16689348 8.23958837 17.67218524 -0.10189693 -0.04234328 0.17759157 +Cl 6.16689348 3.49101141 14.32365664 -0.41521697 -0.06799053 0.33128795 +O 6.00707527 2.14194317 26.20828588 -0.17877289 0.53516213 -0.57847303 +O 6.71024969 3.47003344 24.61184298 -0.00654789 0.02561085 -0.06438839 +O 3.81635423 3.07397249 23.12317272 0.10664574 0.01099728 0.12449363 +O 2.74629660 3.34059977 25.02322925 0.19056032 -0.03351581 -0.02418880 +45 +Lattice="16.17049586 0.0 -0.0 -8.08524793 5.74456875 -2.53462192 0.0 0.0 40.94789128" Properties=species:S:1:pos:R:3:forces:R:3 energy=-239.44371648 stress="-0.0028121336820844966 -7.676421463358305e-05 0.0004276605719398599 -7.676421463358305e-05 -0.002249900893073873 0.0005152300996551903 0.0004276605719398599 0.0005152300996551903 -0.0013983128082853623" free_energy=-239.44371648 dataset=OC2020 index=36 pbc="T T T" +Tl -2.69508270 2.87228438 16.65614818 0.07572445 -0.04981682 -0.02525420 +Tl 5.39016531 0.95742814 20.91334669 0.11442850 0.06922472 0.29690929 +Tl 6.56740409 4.81520397 24.41939612 0.00239976 -0.10969369 -0.19553496 +Tl 2.69508262 0.95742814 15.79486028 -0.13678939 0.04934866 -0.01834130 +Tl 2.69508262 4.78714061 17.51743649 -0.07391593 0.02624833 0.04112023 +Tl 10.52368376 2.84915243 22.05403314 0.01830768 -0.04352298 -0.08905792 +Fe -0.16591010 1.53833830 19.62183969 0.08562986 0.21567510 -0.21850332 +Fe -0.23777469 5.35238118 21.29399194 -0.25192356 0.63511667 -0.48739593 +Fe 7.91933767 3.45319458 15.36464156 -0.00571248 -0.09176368 -0.08132285 +Fe -6.94179174 5.13653533 16.74064565 0.25053821 0.05608527 -0.13092451 +Fe 1.14345635 3.22167904 20.99784418 0.47123862 0.04534350 -0.69025504 +Fe 9.22870420 1.30682281 15.01806946 -0.44262790 -0.03169834 0.65038913 +Fe 6.77588148 1.18894363 15.28014409 0.26799545 -0.29536390 0.27738602 +Fe 6.77588140 5.01865615 17.00272028 -0.33300399 -0.02518109 -0.05729333 +Fe -1.30287415 3.10792004 21.22956637 -0.24187741 0.28184937 0.33248941 +Fe 9.39461430 2.64076889 17.17086437 0.52010137 -0.10980344 0.02233911 +Fe 1.30936653 0.72591260 21.42806291 0.37046573 0.00185795 -0.13998796 +Fe 0.91894058 4.46195010 23.07705673 0.38108349 -0.22517884 0.80118325 +Fe -1.14345627 4.43774594 13.17574090 0.68504008 0.96280204 0.73823536 +Fe 6.94179158 2.52288971 17.43293900 -0.28429081 0.04657772 -0.06970208 +Fe 15.02703967 0.60803342 21.69013713 -0.63212575 -0.26931072 0.01904101 +Fe 0.15562226 2.26272623 22.98103210 -0.15616887 -0.06408541 0.41461506 +Fe 8.25115811 0.37651794 17.08636691 0.31915699 -0.48376848 -0.44134311 +Fe 8.25115803 4.20623045 18.80894309 -0.10176493 -0.23870170 0.17428778 +Te 2.44244021 1.70576214 19.24961513 0.28241645 0.18548204 -0.22654664 +Te 2.32027922 5.51145427 21.19955055 0.29714080 0.17657423 0.05173410 +Te 10.52768822 3.62061837 14.99241703 -0.04303551 -0.18612167 -0.54840653 +Te 10.88634270 0.46391822 16.89205470 -0.13557013 -0.03317313 -0.32402311 +Te -5.28415300 4.29363068 18.61463091 0.26825414 -0.01297705 0.22838306 +Te 2.64376733 2.48113663 22.95433000 0.47432506 0.25832357 0.21453336 +Te -0.35865448 0.28441578 17.29113284 -0.01393785 0.05818118 -0.28212346 +Te -0.35865456 4.11412830 19.01370902 0.14517247 0.01327210 -0.37634837 +Te 7.60503829 2.18107598 23.38534976 -0.05527144 0.10889748 -0.06281178 +Te 0.35865464 3.54529668 15.15987565 -0.15111959 -0.29718870 -0.45012534 +Te 8.44390249 1.63044045 19.41707416 0.06431518 0.00495140 0.31932142 +Te -7.75838666 5.51248605 21.08852166 -0.09799813 -0.35520259 0.78044348 +Te 5.28415308 3.36579430 15.55895376 -0.02662916 -0.02232392 -0.49431109 +Te 13.36940093 1.45093807 19.81615227 -0.21895347 0.01496160 0.11082816 +Te -2.68647005 5.23067589 21.64360321 -0.38771439 -0.00069364 0.10908301 +Te -2.28767845 2.20452645 23.38313887 -0.47026150 0.10391783 0.26468279 +Te 5.64280756 0.20909415 17.45859143 -0.63212623 -0.44081184 -0.27619419 +Te 5.64280772 4.03880661 19.18116764 -0.14422654 0.07523121 0.16617179 +H 0.77822225 5.51734130 26.42816656 -0.15564028 0.08389234 -0.15863552 +N 0.63438747 5.20492764 24.54753192 -0.34471888 0.66508145 0.51601393 +N 8.41603030 0.11459932 28.08518172 0.44366984 -0.75251415 -0.68474821 +50 +Lattice="11.5390723 0.0 0.0 0.0 11.5390723 0.0 0.0 0.0 32.6374251" Properties=species:S:1:pos:R:3:forces:R:3 energy=-116.60043564 stress="0.003848996365282626 -1.2402627614225141e-06 -0.00011270095796919022 -1.2402627614225141e-06 0.0038484786695496885 1.6978153124227638e-07 -0.00011270095796919022 1.6978153124227638e-07 0.0023599013684971132" free_energy=-116.60043564 dataset=OC2020 index=38 pbc="T T T" +Na 2.88476808 2.88476808 12.57900770 -0.00101330 -0.00537575 0.15417328 +Na 2.88476808 0.00000000 14.61884677 0.00049714 0.00002695 0.06029059 +Na 5.76953615 0.00000000 16.65868584 -0.05348768 -0.00038983 0.05383200 +Na 11.53459629 2.85889447 18.85242342 0.00890215 -0.00287344 -0.01421962 +Na 2.88476808 8.65430423 12.57900770 0.00051373 0.00535740 0.15425191 +Na 2.88476808 5.76953615 14.61884677 -0.00065803 0.00000693 0.05492183 +Na 5.76953615 5.76953615 16.65868584 -0.00182773 0.00013585 -0.00403474 +Na 11.53458914 8.68017771 18.85242473 0.00767268 0.00258516 -0.01403229 +Na 8.65430423 2.88476808 12.57900770 -0.00014142 -0.00376366 0.14667772 +Na 8.65430423 0.00000000 14.61884677 -0.00089310 -0.00003195 0.03077047 +Na 0.00000000 0.00000000 16.65868584 0.03292093 0.00024465 0.05303083 +Na 5.73193089 2.85691933 18.87295562 0.00088084 -0.00737677 -0.01910406 +Na 8.65430423 8.65430423 12.57900770 0.00168308 0.00370849 0.14664176 +Na 8.65430423 5.76953615 14.61884677 -0.00053275 0.00004836 0.05034118 +Na 0.00000000 5.76953615 16.65868584 -0.00117923 -0.00011206 -0.00805763 +Na 5.73191935 8.68215897 18.87294877 -0.00019607 0.00775983 -0.01947669 +Ag 1.22704545 0.00000104 19.75309886 0.10031939 0.00007179 -0.07171996 +Ag 4.43227698 11.53906538 19.87348918 -0.09079780 0.00008392 -0.10628376 +Ag 0.00000000 1.44238404 13.59892723 0.00727109 -0.16471526 0.12920016 +Ag 0.00000000 4.32715211 13.59892723 0.00405637 0.14471499 0.13611147 +Ag 4.32715211 2.88476808 15.63876630 -0.01287051 -0.02182116 -0.00807806 +Ag 1.44238404 2.88476808 15.63876630 0.00945650 -0.01511170 -0.01973646 +Ag 2.88199581 4.30960615 17.65336587 -0.00131020 0.01039448 -0.02957855 +Ag 2.88071751 1.40910189 17.68594585 0.00091352 0.00144164 -0.04426510 +Ag 1.38806374 5.76954827 19.59338435 0.03046813 -0.00151389 -0.13564967 +Ag 4.37427838 5.76954734 19.59478646 -0.03147096 0.00118668 -0.13382804 +Ag 0.00000000 7.21192019 13.59892723 -0.00480981 -0.14541739 0.13477479 +Ag 0.00000000 10.09668826 13.59892723 0.00547608 0.16522248 0.12689269 +Ag 4.32715211 8.65430423 15.63876630 -0.01303205 0.02070826 -0.01120696 +Ag 1.44238404 8.65430423 15.63876630 0.00892791 0.01604537 -0.01679836 +Ag 2.87992974 10.13001541 17.68548077 0.00414886 -0.00095424 -0.04346780 +Ag 2.88199304 7.22940465 17.65330778 0.00298493 -0.01059766 -0.03020219 +Ag 7.12649136 11.53907115 19.53969155 0.10801793 -0.00018861 -0.18788380 +Ag 10.05472873 0.00000277 19.54441125 0.00055611 0.00010773 -0.06850602 +Ag 5.76953615 1.44238404 13.59892723 -0.00711870 -0.16725450 0.12898088 +Ag 5.76953615 4.32715211 13.59892723 0.00430845 0.14915220 0.13577788 +Ag 10.09668826 2.88476808 15.63876630 0.04632538 0.03035269 -0.09266664 +Ag 7.21192019 2.88476808 15.63876630 -0.05338149 0.02741410 -0.09507708 +Ag 8.65077846 4.32127076 17.65122845 -0.00064047 0.02220734 -0.03313020 +Ag 8.65188448 1.44798060 17.61089055 -0.06214699 0.00808616 -0.04488172 +Ag 7.15198902 5.76954077 19.59176554 0.02986013 -0.00248912 -0.13203059 +Ag 10.15017648 5.76954215 19.59192873 -0.03543586 0.00252541 -0.13228189 +Ag 5.76953615 7.21192019 13.59892723 -0.00422459 -0.14893043 0.13739144 +Ag 5.76953615 10.09668826 13.59892723 -0.00876016 0.16722866 0.13247287 +Ag 10.09668826 8.65430423 15.63876630 0.04541505 -0.03251444 -0.09428570 +Ag 7.21192019 8.65430423 15.63876630 -0.05453235 -0.02486683 -0.09347926 +Ag 8.65188402 10.09109147 17.61089446 -0.06125932 -0.00810176 -0.04475645 +Ag 8.65077685 7.21780073 17.65122159 0.00069453 -0.02231541 -0.03319627 +H 2.70483840 11.53907218 22.28722618 0.02893688 -0.00005303 0.04706890 +O 2.77060153 11.53907195 21.32002980 0.01051280 -0.00004861 -0.23168709 +54 +Lattice="15.36320227 0.0 1.90557072 3.78171133 8.64077852 0.95278536 0.0 0.0 31.44191681" Properties=species:S:1:pos:R:3:forces:R:3 energy=-157.45712812 stress="0.003245627587177934 2.2977797529973794e-05 -0.00019012214137034548 2.2977797529973794e-05 0.0038403955407411224 -0.00023729826978136868 -0.00019012214137034548 -0.00023729826978136868 0.002973970764609475" free_energy=-157.47220569 dataset=OC2020 index=39 pbc="T T T" +Na 0.47763798 0.36003247 11.87011758 0.33042312 -0.03373285 0.06608984 +Na 7.68652521 7.08063792 16.63404433 -0.01661289 0.05618177 0.03605239 +Na 3.66557585 5.11667450 19.57060611 -0.01308482 0.03944060 -0.04121166 +Na 4.31843855 0.36003247 12.34651026 -0.34094635 -0.03533894 -0.01915962 +Na 3.84572464 7.08063792 16.15765165 -0.03041834 0.02336830 0.09857234 +Na 7.30037516 5.46431290 19.71285413 -0.01844876 -0.04282747 0.08179976 +Na 6.89628333 7.92379921 21.92459417 0.03416441 0.32926852 -0.05824136 +Na 4.08208161 3.72033523 14.25208112 -0.05121354 0.04380119 -0.02572130 +Na 7.50925751 1.80016216 18.06322251 0.14515866 0.15271790 0.00219732 +Na 6.87120370 0.00531278 21.62683812 0.03226705 0.02344915 0.02853191 +Na 7.92288218 3.72033523 14.72847380 0.05895458 0.03978203 -0.01079864 +Na 3.66845694 1.80016216 17.58682983 -0.03794977 -0.14142622 -0.23723956 +Na 8.15923912 0.36003247 12.82290294 0.33081520 -0.02214457 0.06583137 +Na 15.36812634 7.08063792 17.58682969 -0.01326776 0.01441027 0.10599356 +Na 11.46299644 5.08920408 21.55189631 -0.14796833 -0.04725051 0.04335573 +Na 12.00003968 0.36003247 13.29929562 -0.33280509 -0.02570539 -0.01010546 +Na 11.52732577 7.08063792 17.11043701 0.07484029 -0.05692114 0.03976215 +Na 14.89640356 5.03649343 20.90375124 0.06270891 0.05951046 -0.04150670 +Na 10.83276148 0.52868932 22.13320902 -0.07952572 0.13251929 0.04787754 +Na 11.76368275 3.72033523 15.20486648 -0.05821486 0.03050299 -0.02830302 +Na 15.19085864 1.80016216 19.01600787 0.29479840 0.02717527 -0.17388730 +Na 14.80301397 0.28601634 22.33971818 -0.01706671 0.05492020 -0.00868157 +Na 15.60448331 3.72033523 15.68125916 0.05866504 0.02561233 -0.01761934 +Na 11.35005808 1.80016216 18.53961519 -0.31351126 0.04525699 -0.08769564 +Tl 2.07304754 1.08009731 14.72847356 0.00931173 0.07464025 -0.18155120 +Tl 9.56423106 7.91975213 19.55760581 -0.03835791 0.00699741 -0.05035738 +Tl 6.32747274 3.00027030 11.87011752 0.00048612 0.46977429 0.11781272 +Tl 5.67749117 4.44040008 17.11043710 0.02427114 -0.03937874 -0.21838249 +Tl 1.83239864 2.39301807 20.18141372 0.18370889 -0.03625321 -0.13978436 +Tl 9.93191637 6.36057307 14.25208105 -0.00790179 -0.41648268 -0.07862017 +Tl 9.75464867 1.08009731 15.68125892 0.03728336 0.14188916 -0.27183012 +Tl 16.88955371 7.99497192 20.66035933 0.05277736 0.01016653 -0.08901216 +Tl 14.00907387 3.00027030 12.82290288 -0.00054285 0.47028581 0.09184556 +Tl 13.35909230 4.44040008 18.06322246 -0.16677221 -0.04272253 0.15096694 +Tl 8.65536135 2.86114729 21.11754363 0.17231746 0.00982394 0.03926202 +Tl 17.61351751 6.36057307 15.20486641 0.03995082 -0.39626195 -0.10550053 +Sb 9.51829174 4.44040008 17.58682978 -0.04367294 0.03622678 -0.06419714 +Sb 5.05443020 2.21287694 20.34255473 0.02343591 -0.00019596 -0.08529336 +Sb 6.09111580 6.36057307 13.77568837 -0.06321422 -0.16556669 0.23998007 +Sb 5.91384810 1.08009731 15.20486624 0.01817536 -0.02280523 -0.08871295 +Sb 5.22338739 7.86732438 19.16450691 0.02548838 0.08434437 -0.06230045 +Sb 2.48667217 3.00027030 11.39372484 -0.10019096 -0.17396131 0.59189982 +Sb 17.19989287 4.44040008 18.53961514 0.04336918 0.02382104 0.07154632 +Sb 13.02886662 2.46606177 20.99578064 0.03205326 -0.15598592 0.03155744 +Sb 13.77271694 6.36057307 14.72847373 -0.02305965 -0.10634557 0.20527147 +Sb 13.59544924 1.08009731 16.15765160 -0.01780665 -0.04894113 -0.15558820 +Sb 12.94728261 7.81408085 20.49996074 -0.02802084 0.05788382 -0.07499264 +Sb 10.16827331 3.00027030 12.34651020 -0.07921671 -0.20577214 0.61663216 +N 7.10524462 5.30682244 22.75266513 -0.03236696 0.75060061 -0.13888184 +N 10.65532503 3.14033499 24.25061180 -0.39191809 -0.09640117 -0.78486087 +O 10.24025909 1.98693492 23.84575948 0.20243453 0.71521655 0.04489406 +O 10.50004495 4.10838603 23.42238393 0.05642259 -0.72816160 0.41009977 +O 8.00117982 5.88579530 21.94389956 -0.55006116 -0.38834606 0.39483979 +O 6.23834757 6.09583603 23.21937584 0.66985540 -0.52065882 -0.27263505 +76 +Lattice="7.8238206 0.0 3.33259937 -0.0 8.70934026 -0.0 0.0 0.0 35.88488619" Properties=species:S:1:pos:R:3:forces:R:3 energy=-663.05674825 stress="0.0208021585369023 2.773312843487474e-05 0.003135176474795806 2.773312843487474e-05 0.010576327721933017 -7.511847223179754e-05 0.003135176474795806 -7.511847223179754e-05 0.009186676268344659" free_energy=-663.05674825 dataset=OC2020 index=40 pbc="T T T" +Re 2.76165626 0.72577833 18.38772199 -0.31657077 -0.01420251 -0.27173932 +Re 1.22526711 2.18054097 19.85715316 0.19289615 -0.02698599 0.05685974 +Re 2.76165626 0.72577833 13.26130942 2.25885529 0.00821892 -3.02190506 +Re 1.15025404 2.17733506 14.79244935 0.34507649 -0.00063197 0.99503150 +Re 2.76165626 3.62889180 18.38772199 -0.27413858 0.29014739 -0.09141600 +Re 1.21289014 5.09258144 19.84964082 0.12171122 -0.03252650 0.07886194 +Re 2.76165626 3.62889180 13.26130942 2.23875804 -0.04114175 -3.02845168 +Re 1.15025404 5.08044846 14.79244935 0.40396525 0.02349388 0.92527632 +Re 2.76165626 6.53200519 18.38772199 -0.20017293 -0.17604206 -0.16760501 +Re 1.21415220 7.97751844 19.85491736 0.19068126 0.02701166 0.02981132 +Re 2.76165626 6.53200519 13.26130942 2.23826029 0.02736988 -3.02583129 +Re 1.15025404 7.98356193 14.79244935 0.33089069 -0.01870234 1.00038059 +Re 6.67356656 0.72577833 20.05402167 -0.08170378 -0.02522485 -0.60401797 +Re 5.26072297 2.11113136 21.59680953 -0.01057888 0.15341068 0.34441015 +Re 6.67356656 0.72577833 14.92760910 2.27236170 0.01194185 -3.06353524 +Re 5.06216434 2.17733506 16.45874903 0.40763311 0.11906687 0.93172752 +Re 6.67356656 3.62889180 20.05402167 0.00201549 -0.52918834 -0.71043010 +Re 5.21957945 5.07819099 21.54669141 -0.02221273 -0.03238041 0.13071582 +Re 6.67356656 3.62889180 14.92760910 2.25613466 -0.06420480 -3.01262675 +Re 5.06216434 5.08044846 16.45874903 0.40730491 0.02148703 0.97054397 +Re 6.67356656 6.53200519 20.05402167 0.06310819 0.36227563 -0.80139058 +Re 5.26720156 8.02970646 21.60117174 -0.06422301 -0.01277266 0.35855966 +Re 6.67356656 6.53200519 14.92760910 2.24966054 0.05543623 -3.00645191 +Re 5.06216434 7.98356193 16.45874903 0.40315841 -0.14672067 0.93454272 +H 5.83542077 1.48169567 24.76453003 -0.13521215 -0.11024732 -0.02067385 +H 4.12083541 0.99237707 24.92471088 0.14028745 -0.04075809 -0.07424416 +H 5.40385233 8.44953507 24.84679469 -0.07654074 0.10906488 -0.05106247 +C 5.08825373 0.72382970 24.45734743 -0.04766355 0.06350307 0.01633024 +N 1.35130674 2.17733506 17.84736079 0.27287903 0.01848237 -0.25931435 +N 2.36352887 0.72234415 20.54904775 -0.19586311 0.01500632 -0.22451950 +N 0.43214779 2.17733506 16.81586175 0.08705027 -0.03101064 0.36944493 +N 3.47976251 0.72577833 16.36430922 -0.37738988 0.00044975 -0.09097967 +N 1.35130674 2.17733506 12.72094858 -1.57531083 -0.00147072 -2.15163052 +N 2.56060356 0.72577833 15.33281018 0.06154173 0.00338951 0.43421350 +N 0.43214779 2.17733506 11.68944954 -0.00498457 -0.01944513 2.18917755 +N 3.47976251 0.72577833 11.23789701 -0.88235454 -0.00045753 1.73761836 +N 1.35130674 5.08044846 17.84736079 0.17799347 0.00240549 -0.26954089 +N 2.40335611 3.66870978 20.51899314 -0.21831420 -0.02201090 -0.22978773 +N 0.43214779 5.08044846 16.81586175 0.05057272 0.00342511 0.68264577 +N 3.47976251 3.62889180 16.36430922 -0.35883334 -0.03045868 -0.19676708 +N 1.35130674 5.08044846 12.72094858 -1.58464797 -0.00129316 -2.07917766 +N 2.56060356 3.62889180 15.33281018 0.11496946 0.01248559 0.42557213 +N 0.43214779 5.08044846 11.68944954 0.00057317 -0.00079020 2.12651104 +N 3.47976251 3.62889180 11.23789701 -0.88719512 -0.00223125 1.74324058 +N 1.35130674 7.98356193 17.84736079 0.24032974 -0.03297291 -0.25437597 +N 2.41895946 6.50962985 20.50935742 -0.19598895 -0.00724262 -0.20401011 +N 0.43214779 7.98356193 16.81586175 0.09589518 0.03123281 0.34481449 +N 3.47976251 6.53200519 16.36430922 -0.33937008 0.02240327 -0.21828360 +N 1.35130674 7.98356193 12.72094858 -1.57061889 0.00382516 -2.15080752 +N 2.56060356 6.53200519 15.33281018 0.11951416 -0.01387838 0.43309957 +N 0.43214779 7.98356193 11.68944954 -0.00779947 0.01895409 2.18531367 +N 3.47976251 6.53200519 11.23789701 -0.88753199 0.00228849 1.74259878 +N 5.26321704 2.17733506 19.51366048 0.17368180 0.36422038 0.47977452 +N 4.94993672 0.70869957 23.00195512 0.10476980 0.00416828 -0.12359726 +N 4.34405809 2.17733506 18.48216144 0.09264637 -0.14720417 0.62888590 +N 7.39167281 0.72577833 18.03060891 -0.33135497 -0.00049246 -0.68716418 +N 5.26321704 2.17733506 14.38724827 -1.60243838 -0.01518554 -2.17092142 +N 6.47251386 0.72577833 16.99910987 0.14323901 0.00081597 0.60426012 +N 4.34405809 2.17733506 13.35574922 0.03866668 0.00295488 2.18573378 +N 7.39167281 0.72577833 12.90419670 -0.91283686 0.00153909 1.72199503 +N 5.26321704 5.08044846 19.51366048 0.53711958 0.01546463 0.12125092 +N 6.43915035 3.57334851 22.22406461 -0.17770531 -0.05419905 -0.16777703 +N 4.34405809 5.08044846 18.48216144 -0.20706848 -0.01010274 0.54169741 +N 7.39167281 3.62889180 18.03060891 -0.38052277 0.10849694 -0.21051587 +N 5.26321704 5.08044846 14.38724827 -1.56735483 -0.00235047 -2.12252925 +N 6.47251386 3.62889180 16.99910987 0.08927547 -0.00667337 0.42282538 +N 4.34405809 5.08044846 13.35574922 0.01563253 0.00129748 2.13579106 +N 7.39167281 3.62889180 12.90419670 -0.89099600 0.00366324 1.73978033 +N 5.26321704 7.98356193 19.51366048 0.23070454 -0.36511957 0.50786518 +N 6.45397234 6.56233756 22.21561041 -0.13000981 0.04764256 -0.09796863 +N 4.34405809 7.98356193 18.48216144 0.07526349 0.15504631 0.63823636 +N 7.39167281 6.53200519 18.03060891 -0.37301489 -0.09568034 -0.22783980 +N 5.26321704 7.98356193 14.38724827 -1.59666814 0.01573822 -2.16941769 +N 6.47251386 6.53200519 16.99910987 0.09573344 0.00964914 0.42656678 +N 4.34405809 7.98356193 13.35574922 0.03425617 -0.00086132 2.17884137 +N 7.39167281 6.53200519 12.90419670 -0.88987645 -0.00461166 1.73750111 +78 +Lattice="8.80440045 0.0 -0.43939394 -4.00200021 9.62847703 -1.16045355 0.0 0.0 29.92391746" Properties=species:S:1:pos:R:3:forces:R:3 energy=-687.79990812 stress="0.015309688040356156 0.0005802723482107623 -0.0034782092671015465 0.0005802723482107623 0.016808733038778844 -4.22597041555832e-05 -0.0034782092671015465 -4.22597041555832e-05 0.012491229337753672" free_energy=-687.79990812 dataset=OC2020 index=41 pbc="T T T" +Re -1.29824862 5.85930253 10.47096914 -0.20691709 0.36812705 3.29588837 +Re 2.70375163 5.85930253 11.63142252 1.47025768 0.14740766 1.00777120 +Re 5.50034879 1.04506402 12.44234738 -0.39132003 -0.37236897 -2.63715034 +Re 1.49834863 1.04506402 11.28189370 -0.25334891 -0.24875897 3.10427850 +Re -0.90285154 3.76917450 12.08181758 -0.47861681 -0.22963488 -0.79497822 +Re 3.89954875 3.76917450 10.48196995 0.83119313 1.49867968 3.69700210 +Re 1.10295150 8.58341301 9.67104539 -2.37606078 2.61423628 3.44704897 +Re 5.10495175 8.58341301 10.83149878 1.74379116 0.31743682 1.31155777 +Re -2.09864865 5.85930253 13.23127015 0.50649962 -0.09204449 -0.07119453 +Re 1.90335160 5.85930253 14.39172353 -0.19037895 -0.17349823 -1.88410053 +Re 4.69994876 1.04506402 15.20264839 -0.44312171 0.21101103 0.04346193 +Re 0.69794859 1.04506402 14.04219470 0.34795081 -0.19014798 -1.61471195 +Re 7.10114888 3.76917450 14.40272465 -0.43391479 0.30330340 -0.56061102 +Re 3.09914872 3.76917450 13.24227096 0.28619864 -0.12433356 0.07829142 +Re 0.30255147 8.58341301 12.43134640 0.51671100 -0.05325040 0.54954060 +Re 4.30455172 8.58341301 13.59179979 0.62158628 -1.80511646 -1.36804926 +Re 5.90535176 5.85930253 15.55217722 0.29931350 1.09922830 -0.86667971 +Re 1.16026428 5.90593055 17.22134665 -0.11521684 -0.00351809 1.23174853 +Re 4.06412654 1.15486688 17.79874340 -0.53584422 -0.35474611 0.31402504 +Re -0.10245153 1.04506402 16.80249602 2.61827364 1.13089446 5.95062634 +Re 6.34317738 3.84281059 17.14584168 0.07764840 -0.21661475 0.44183734 +Re 2.29874860 3.76917450 16.00257227 -1.28336830 0.86715037 0.78212648 +Re -0.49784857 8.58341301 15.19164741 1.32117981 0.09591007 -2.52113465 +Re 3.48577734 8.50534648 16.17422717 -0.48542826 0.19379204 0.37543075 +H 5.90199592 6.66479598 18.41343928 -0.12595416 -0.17810562 0.30701318 +H -0.22019162 8.15944874 18.82472914 -0.25303122 -0.04257449 0.88679202 +C -2.01617971 7.69057272 17.55773862 -0.32573629 0.62178826 -0.18209540 +C -0.94578665 8.60523230 18.15205263 1.05275469 0.00032738 -0.87300712 +N 5.67656283 6.48802831 10.99724798 -0.47539703 -1.04218383 -1.88646504 +N 0.87416254 6.48802831 12.59709561 -0.02776740 -0.18765984 -0.73536040 +N 7.32993782 1.67378980 11.47667449 0.81111682 0.51434562 1.10956049 +N 2.52753763 1.67378980 13.07652181 0.21075810 -0.10428045 -0.63135704 +N 0.92673746 3.14044872 11.11614480 0.63538956 -0.81702309 1.10743067 +N 4.92873772 3.14044872 12.27659818 -0.14744568 0.39375457 -0.67135919 +N -0.72663753 7.95468723 10.63671829 -0.23077924 0.34475628 -1.37991734 +N 3.27536272 7.95468723 11.79717167 -0.17409462 -0.04379534 -1.03987737 +N -0.25626156 5.72806860 12.26930805 -0.41032012 -0.12088816 -0.61424935 +N 4.54613863 5.72806860 10.66946073 -1.29454080 -1.33894849 0.10878475 +N -0.34403846 0.91383009 12.24385579 -0.75134438 0.74733007 -1.38547558 +N 4.45836182 0.91383009 10.64400817 1.09090666 -1.80454186 0.87840973 +N 6.05916191 3.90040843 12.60438543 0.40126489 -0.04612771 -0.50963093 +N 2.05716166 3.90040843 11.44393205 -0.69650128 -0.56489849 -1.66863752 +N -1.85706169 8.71464694 10.30893092 -0.90950513 0.59757119 0.28797617 +N 2.14493856 8.71464694 11.46938431 -0.28897626 -0.21811140 -0.95289042 +N 4.87616280 6.48802831 13.75754899 -0.52012143 -0.35340710 -0.62898843 +N 0.07376251 6.48802831 15.35739661 -0.07421881 -0.26075424 0.65302825 +N 6.52953779 1.67378980 14.23697550 0.34526712 -0.03898814 -0.24714617 +N 1.72713750 1.67378980 15.83682313 0.09186480 0.03442659 -0.22658270 +N 0.12633743 3.14044872 13.87644581 0.74090939 0.33710357 0.49705062 +N 4.12833768 3.14044872 15.03689919 0.24286626 -0.09870788 0.04660189 +N -1.52703756 7.95468723 13.39701929 -0.67917473 0.02288341 -0.32741601 +N 2.47496269 7.95468723 14.55747268 -0.46418146 0.03586587 -0.81750593 +N -1.05666168 5.72806860 15.02960936 0.07090845 0.39741767 0.01189684 +N 3.74573860 5.72806860 13.42976174 0.28511592 0.27438289 0.08389476 +N 7.65996195 0.91383009 14.56476286 -0.28014942 0.61033734 -1.14597110 +N 3.65796179 0.91383009 13.40430918 0.35134118 0.18507341 -0.02965785 +N 5.25876188 3.90040843 15.36468644 -0.10572121 0.03704218 0.18263950 +N 1.25676162 3.90040843 14.20423306 -0.07097873 -0.41176738 -0.43476825 +N -2.65746173 8.71464694 13.06923193 -0.38968500 -0.25988424 -0.35640667 +N 1.34453844 8.71464694 14.22968562 -0.34755316 -0.22030679 -0.46696827 +N 4.07606634 6.50931899 16.36020493 -0.10252761 -0.12755211 -0.08079555 +N 0.97860384 5.95203256 18.93570664 0.36290151 -0.14585343 -1.36608414 +N 5.88214838 1.55745045 16.98433363 0.09894492 -0.32364038 0.22484788 +N 0.40896584 1.63496133 18.40244501 -0.30280110 -0.45478975 -1.17413053 +N -0.64871474 3.32565267 16.75295684 0.20633813 0.14008594 -0.08626294 +N 3.23384842 3.17302263 17.80651380 0.50562384 -0.07501588 -0.32093966 +N -2.31145222 7.96156582 16.17115076 -0.16315618 -0.14137364 0.38635047 +N 1.70428723 8.00566318 17.14472627 0.17058748 0.09132926 -0.49863498 +N 6.50314596 5.10879837 18.32052653 -0.28327483 -0.74251746 -0.31798732 +N 2.96248327 5.72005376 16.27090171 0.20373117 0.12902522 0.05350068 +N 6.84746817 0.69499050 17.12625048 -0.06756390 -0.05372680 0.01822449 +N 2.85756176 0.91383009 16.16461018 -0.01111308 -0.26611287 0.23620407 +N 4.50104951 3.11813982 18.03593314 -0.66535965 -0.40470888 0.00350432 +N 0.47369826 4.04925717 16.79879909 -0.01387673 -0.23436298 -0.03676541 +N -3.45786176 8.71464694 15.82953294 -0.43509292 0.56509400 0.31614832 +N 0.59798011 8.73535664 16.85875341 -0.46227730 -0.06078497 0.91973690 +O -3.00464896 7.62331357 18.51681837 0.05761219 0.22724338 -0.18490861 +O 2.82459553 0.27770559 19.29826901 0.16695077 -0.10693466 -0.35337792 +56 +Lattice="10.00016304 0.0 0.0 0.0 10.13184811 -0.09597037 0.0 0.0 33.12861997" Properties=species:S:1:pos:R:3:forces:R:3 energy=-322.99571562 stress="0.007658465247029525 -0.00012037078028494973 0.00011493678512675499 -0.00012037078028494973 0.0057845925035233175 -0.0002476978223548424 0.00011493678512675499 -0.0002476978223548424 0.003869606683503043" free_energy=-322.99571562 dataset=OC2020 index=42 pbc="T T T" +Nb 2.53263799 8.77727240 20.32938125 -0.03208970 -0.01265790 -0.05842294 +Nb 2.50004076 3.34361038 19.05239171 -0.32634719 0.02150782 0.04820516 +Nb 0.00000000 8.40953444 19.00440652 0.23370909 0.28101202 -0.03383618 +Nb 9.99439645 3.61574068 20.35945763 0.03872094 -0.06106173 -0.05197819 +Nb 7.50012228 7.91399862 17.65055226 0.28620274 0.12603592 0.08234314 +Nb 8.79730513 1.73249121 21.61109928 0.07821938 -0.06475756 -0.14638575 +Nb 5.00990318 9.11579041 21.52627425 0.03733007 -0.04819896 0.00316190 +Nb 5.00008152 2.84807456 17.69853744 -0.24726917 0.06692220 -0.18247948 +Nb 2.50004076 7.06967787 14.89783124 0.03667570 -0.18746950 0.22269735 +Nb 2.50004076 1.65496910 13.54695033 0.87131667 -0.08550151 0.48629077 +Nb 0.00000000 6.72089316 13.49896514 -0.84182596 -0.00441788 0.43418571 +Nb 0.00000000 2.00375382 14.94581642 -0.07282546 -0.10812094 0.16763093 +Nb 7.50012228 6.22535723 12.14511055 -0.10092980 0.43193306 0.58190775 +Nb 7.50012228 2.49928974 16.29967102 0.09963625 -0.05071926 0.17730303 +Nb 5.00008152 7.56521380 16.25168583 0.03084062 0.07122012 0.27605635 +Nb 5.00008152 1.15943318 12.19309573 0.06429367 0.46516221 0.42826548 +Sn 9.18826630 0.14072012 17.02309682 -0.21333032 -0.07850733 -0.17241503 +Sn 0.85339311 0.99419226 19.59292975 0.04241124 0.02115881 0.04642978 +Sn 3.31193750 5.20664418 16.97511164 0.12278022 0.00323674 0.18388290 +Sn 1.84635580 6.04105263 19.97570941 0.01900230 0.00728064 -0.04909949 +Sn 2.01460005 2.38186882 22.13157143 -0.10629593 -0.04165951 -0.10803071 +Sn 2.50004076 8.73395389 17.39905362 0.06835587 -0.19928067 -0.14196559 +Sn 0.00000000 3.66802983 17.44703881 -0.02161209 -0.04817659 -0.33090879 +Sn 0.43139963 9.58473429 22.14797154 0.05979092 -0.00233192 -0.20243774 +Sn 4.20810771 1.14158086 19.98642781 0.01092112 -0.03070918 0.01176698 +Sn 5.81197826 0.14072012 17.02309682 0.10149237 0.10878587 0.07410833 +Sn 8.50799931 5.96482780 19.58306318 0.00059712 0.01841819 -0.04114447 +Sn 6.68822554 5.20664418 16.97511164 -0.20638906 0.03855501 0.01069913 +Sn 7.41051782 2.61528471 19.27433733 0.02309664 -0.02571476 -0.00253792 +Sn 7.47142271 9.59748340 20.13926289 0.04651358 0.00232918 0.02490202 +Sn 4.96862051 4.52108929 20.15922171 0.00071835 -0.04222013 -0.09719741 +Sn 4.98314554 7.54235766 19.19253612 0.00274573 0.05643386 -0.01968407 +Sn 9.18826630 8.58392685 11.42168474 0.06322132 0.04798112 0.16862318 +Sn 0.81189674 9.42824759 14.17440576 0.01594807 -0.05183736 -0.35661952 +Sn 3.31193750 3.51800279 11.46966993 -0.07344356 0.07083496 0.17241255 +Sn 1.68814402 4.36232354 14.22239095 0.00977383 -0.13433023 -0.39589141 +Sn 2.50004076 1.67933447 16.55116965 0.10589286 0.08587424 -0.13704204 +Sn 2.50004076 7.04531250 11.89361191 0.17623981 -0.19044217 -0.04430678 +Sn 0.00000000 1.97938844 11.94159710 -0.18408036 -0.17058902 -0.00640486 +Sn 0.00000000 6.74525853 16.50318447 -0.05753713 0.11754220 0.03172082 +Sn 4.18818478 9.42824759 14.17440576 -0.21475150 -0.00193682 -0.41561061 +Sn 5.81197826 8.58392685 11.42168474 0.18686132 -0.23958584 0.44722387 +Sn 8.31201902 4.36232354 14.22239095 0.19844528 -0.03493664 -0.46686446 +Sn 6.68822554 3.51800279 11.46966993 -0.14908529 -0.29067813 0.48410725 +Sn 7.50012228 0.83501373 13.79844863 -0.17522699 0.38701544 -0.36234386 +Sn 7.50012228 7.88963324 14.64633293 0.15583664 -0.33280714 -0.11356480 +Sn 5.00008152 2.82370919 14.69431812 -0.14524991 -0.38418172 -0.18550029 +Sn 5.00008152 5.90093778 13.75046345 0.12729067 0.38849649 -0.39315530 +H 6.39677799 8.18162085 25.06062254 -0.05289378 -0.00853783 -0.09964325 +H 7.56284780 8.15952541 23.70423903 -0.23263317 -0.03955017 0.07907033 +H 7.35092115 5.89254537 24.76979412 -0.15425011 0.10504736 -0.13515928 +H 5.59804997 5.86237496 24.39394517 0.15543457 0.07138655 -0.05242283 +H 6.79888745 5.83886593 23.06404581 -0.06822558 0.13848560 0.22603461 +C 6.57071153 7.78437246 24.04292066 0.23922726 -0.09855184 0.03905140 +C 6.57645722 6.25594680 24.06629450 -0.01956733 -0.11138297 -0.03780906 +O 5.56605595 8.29448214 23.17536093 -0.01368283 0.04819759 -0.06721859 +53 +Lattice="8.2773062 0.0 0.38551237 2.74378007 10.08632122 0.45748148 0.0 0.0 29.68448515" Properties=species:S:1:pos:R:3:forces:R:3 energy=-557.44211432 stress="0.016627486441974176 -0.00019545508649579217 0.0004546096357568321 -0.00019545508649579217 0.02274630025608722 0.0018699975465276744 0.0004546096357568321 0.0018699975465276744 0.00649958310763537" free_energy=-557.44211432 dataset=OC2020 index=43 pbc="T T T" +Re 2.00818116 3.13985061 16.25146945 -0.05739491 -0.00580043 0.31555194 +Re 0.57226192 1.54137103 17.93007426 0.06130953 0.02464157 0.04384166 +Re 2.02750455 0.46718932 15.83657709 -0.04441521 -0.13769855 1.15087443 +Re 2.20854313 0.97849611 11.94951222 -0.03988363 -0.40104789 0.78585604 +Re 2.11942609 4.40403865 13.86293844 0.03323003 0.28820736 -0.64918532 +Re 3.59975664 3.34899543 11.76336090 0.02779548 0.13947665 0.61279113 +Re 3.38007120 8.18301122 16.48021019 0.09460275 0.28054976 0.10416928 +Re 1.92462004 6.64725686 18.09290251 -0.04546338 -0.14738550 0.00710363 +Re 3.39939458 5.51034993 16.06531783 -0.02055339 -0.17483786 0.20840285 +Re 3.58043317 6.02165672 12.17825296 -0.04093516 -0.43222111 0.79975161 +Re 3.49131613 9.44719926 14.09167918 0.01801056 0.25287642 -0.72619689 +Re 4.97164667 8.39215604 11.99210164 -0.00340972 0.14037641 0.60622202 +Re 4.76728320 3.13985061 16.37997357 0.09013282 0.54955672 -0.11312681 +Re 3.28315173 1.54762617 18.05620521 -0.05802343 -0.02742890 0.02597851 +Re 4.78660658 0.46718932 15.96508121 -0.01217477 -0.39401283 0.01182103 +Re 4.96764517 0.97849611 12.07801634 -0.07477113 -0.39760149 0.85734877 +Re 4.87852813 4.40403865 13.99144256 0.02156298 0.23880161 -0.63645749 +Re 6.35885867 3.34899543 11.89186502 -0.10729345 0.21166127 0.61111856 +Re 6.13917323 8.18301122 16.60871431 -0.11272659 0.35097592 0.06825484 +Re 4.68102229 6.61000555 18.21110864 0.08372670 -0.08325955 -0.03543627 +Re 6.15849662 5.51034993 16.19382195 -0.02032079 -0.44771060 0.37786672 +Re 6.33953521 6.02165672 12.30675708 -0.03089323 -0.37704168 0.76061841 +Re 6.25041817 9.44719926 14.22018330 0.07922180 0.22143191 -0.70039408 +Re 7.73074871 8.39215604 12.12060576 -0.04755793 0.14871408 0.58664615 +Re 7.52638524 3.13985061 16.50847770 -0.06135557 0.49704189 -0.13215705 +Re 6.06655421 1.61867451 18.08960296 0.02395790 -0.03563900 0.05712558 +Re 7.54570871 0.46718932 16.09358534 -0.03578601 -0.34620015 0.01386319 +Re 7.72674729 0.97849611 12.20652047 0.02225861 -0.42396258 0.87928276 +Re 7.63763017 4.40403865 14.11994668 0.07003136 0.24032560 -0.66953981 +Re 9.11796071 3.34899543 12.02036915 -0.04394462 0.11558083 0.60048899 +Re 8.89827527 8.18301122 16.73721844 -0.03199448 0.39401088 0.17229459 +Re 7.44424746 6.63141266 18.34499282 -0.03578663 -0.05668136 0.00040564 +Re 8.91759874 5.51034993 16.32232608 -0.03806645 -0.01080092 0.23064078 +Re 9.09863733 6.02165672 12.43526121 -0.05464168 -0.41472497 0.88559021 +Re 9.00952021 9.44719926 14.34868742 0.03321334 0.39849000 -0.67855499 +Re 10.48985075 8.39215604 12.24910989 -0.03299865 0.14998869 0.56838797 +H 1.76847414 0.28516098 21.42168580 0.00188176 -0.22736291 0.01065365 +H 0.88641573 1.81320173 21.30873146 0.08486149 -0.10481647 -0.14590108 +H 2.66218263 1.81066885 21.39255714 -0.05456919 -0.09902896 -0.14620779 +Ru 3.29365054 4.36488062 18.36062019 -0.02578699 -0.18484189 0.06075748 +Ru 0.72732145 2.07524264 14.06822299 0.11352371 0.05527468 -1.06923696 +Ru 4.66393851 9.22411747 18.65238435 -0.01062420 0.16874674 -0.07238074 +Ru 2.09921149 7.11840325 14.29696373 0.02382252 0.19140217 -1.20257361 +Ru 6.05554383 4.32079442 18.50306754 0.00064217 -0.06023135 0.05242446 +Ru 3.48642349 2.07524264 14.19672711 0.00337978 0.05260917 -1.10086787 +Ru 7.46016911 9.39542415 18.71308518 0.05297937 -0.23155697 0.04322847 +Ru 4.85831353 7.11840325 14.42546785 0.02115527 0.19075893 -1.15351614 +Ru 8.80281522 4.38738754 18.61403663 0.03000262 -0.16037388 0.12897472 +Ru 6.24552561 2.07524264 14.32523124 0.05278712 0.19856033 -1.09668849 +Ru 10.14268222 9.40476641 18.84031762 -0.01325836 -0.23614235 0.01071689 +Ru 7.61741565 7.11840325 14.55397198 0.13709688 0.14418730 -1.20624619 +C 1.86292608 1.19422487 19.45978640 -0.00231271 -0.33419956 -0.15328211 +C 1.79223376 1.27955827 20.96233308 -0.02424428 0.30836282 0.03889672 +36 +Lattice="9.46027717 0.0 -0.0 0.0 11.0633504 2.72827147 0.0 0.0 34.18436319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-119.18667444 stress="0.00205018473453935 -7.57875557685831e-05 0.0004098536837169158 -7.57875557685831e-05 0.0020464623733947823 -0.00019083314912392963 0.0004098536837169158 -0.00019083314912392963 0.0017733203275562364" free_energy=-119.18667444 dataset=OC2020 index=44 pbc="T T T" +Sb 2.36506929 0.07234801 13.85667692 0.00008057 -0.23623501 -0.00357263 +Sb 2.36506929 5.60402321 20.91820629 0.00385668 -0.34953067 -0.40102842 +Sb 7.09520788 5.58814586 15.20054412 0.00014083 0.18980409 0.82376512 +Sb 7.09520788 0.05647066 19.53380236 -0.09832070 0.23012858 0.17162629 +Sb 2.36506929 5.47520454 15.32172312 0.00033885 -0.33507600 -0.07118911 +Sb 2.36506929 11.00687974 22.38325283 0.06691528 -0.35296743 -0.22651357 +Sb 7.09520788 10.99100239 16.66559031 -0.00098749 0.16737099 1.29095555 +Sb 7.09520788 5.45932719 20.99884856 -0.02614433 0.46012577 0.39000147 +H 1.46286139 9.11955215 29.57077445 -0.43803580 0.35984092 -0.17481591 +H 9.31804427 10.21953650 29.86584387 0.60770325 -0.42747055 0.39258122 +C 0.54161582 10.33071210 28.03306345 0.04076130 -0.20532485 -0.12931538 +C 0.68056137 9.82644913 29.23073448 -0.62123638 0.59881772 -0.35452444 +Cl 5.36466189 5.76242914 22.68791892 0.17377816 -0.06283683 -0.26948911 +Cl 5.36466189 0.23075394 15.62638921 0.48705643 -0.09167553 -0.56777153 +Cl 4.09561528 3.90783590 14.62302083 -0.05701711 0.20474107 0.01602632 +Cl 4.09561528 9.43951110 21.68455055 -0.14018034 0.23069302 0.06968967 +Cl 8.82575386 7.15551450 15.89924640 -0.19098629 -0.24838549 -0.18786449 +Cl 8.82575386 1.62383930 20.23250465 -0.10356152 -0.15514953 -0.01235772 +Cl 0.63452331 5.30092126 19.22913627 0.19544599 0.05017972 0.27547739 +Cl 0.54897411 10.63199557 26.50962518 0.04433257 -0.26874182 0.63449471 +Cl 5.22564529 1.47632689 25.02986305 -0.20361366 -0.19873511 0.00545929 +Cl 7.09520788 7.71984737 20.19090081 0.00115601 -0.33334348 0.11493411 +Cl 2.29586689 9.19033126 25.37469095 0.31229026 0.17924448 -0.32976819 +Cl 2.36506929 1.26921621 17.65366039 -0.00144365 -0.14707919 0.14704573 +Cl 7.09520788 4.26245888 17.20186506 -0.00060918 0.27185353 -0.45883014 +Cl 7.08278341 9.81947302 24.23987265 0.02474144 0.04133440 0.00404598 +Cl 2.36506929 8.87517823 17.39289614 -0.00007906 0.20688140 -0.15742982 +Cl 2.36506929 3.34350303 21.72615404 0.00282594 0.27000222 -0.08294787 +Cl 8.82575386 5.76242914 22.68791892 -0.15585117 -0.06265382 -0.25197007 +Cl 8.82575386 0.23075394 15.62638921 -0.48608011 -0.09142696 -0.56693155 +Cl 0.63452331 3.90783590 14.62302083 0.05669951 0.20446485 0.01597903 +Cl 0.63452331 9.43951110 21.68455055 0.11774688 0.22093769 0.05931349 +Cl 5.36466189 7.15551450 15.89924640 0.19106545 -0.24856362 -0.18776734 +Cl 5.36466189 1.62383930 20.23250465 0.18398022 -0.18912312 -0.08589008 +Cl 4.09561528 5.30092126 19.22913627 -0.20012644 0.04946039 0.27912345 +Cl 3.98285928 0.02160064 24.27778280 0.21335760 0.06843816 -0.17054143 +75 +Lattice="10.28833158 0.0 0.80303352 2.93147844 12.53636345 1.0613635 0.0 0.0 29.21933208" Properties=species:S:1:pos:R:3:forces:R:3 energy=-625.76192388 stress="0.016437339765231457 -0.0026213636845499027 -0.001101991226858876 -0.0026213636845499027 0.018319509827414905 -0.0005288629536841636 -0.001101991226858876 -0.0005288629536841636 0.010207103297908766" free_energy=-625.76192388 dataset=OC2020 index=45 pbc="T T T" +Ir 4.20232834 5.19950049 16.69691130 -0.06119350 0.01198195 0.10473839 +Ir 4.81797298 3.12071782 18.32317958 0.09316950 0.09391230 -0.13495415 +Ir 1.20733532 1.03686933 17.05527267 -0.33463384 -0.36771485 -0.28868270 +Ir 5.09256406 5.22348481 14.09968716 -0.03955861 -0.33854928 -0.43992696 +Ir 5.69517093 3.13409086 15.77883205 0.20079089 0.00056365 -0.14896280 +Ir 2.08891497 1.04469691 14.47316034 -0.05409583 -0.14251221 -0.31114958 +Ir 6.02786692 5.22348481 11.51638732 -0.43389756 0.60826249 2.51172992 +Ir 1.48630800 3.13409086 12.79401545 0.32161169 -0.51353545 -0.52464967 +Ir 3.02421784 1.04469691 11.88986050 -0.03684591 -0.47128673 0.90683163 +Ir 5.66615199 11.46714992 17.22511242 -0.02940518 0.01206356 0.05508620 +Ir 6.25463436 9.40007308 18.84031615 -0.06510120 0.01462591 -0.07834126 +Ir 2.62433493 7.24962153 17.57477131 -0.00148168 -0.02791238 0.11332390 +Ir 6.55830328 11.49166654 14.63036891 0.00189513 -0.37662703 -0.47765438 +Ir 7.16091015 9.40227259 16.30951380 0.02235593 0.02753906 -0.24936680 +Ir 3.55465419 7.31287864 15.00384209 -0.07150771 -0.10661722 -0.22792622 +Ir 7.49360614 11.49166654 12.04706907 -0.40857629 0.63051718 2.52750720 +Ir 2.95204722 9.40227259 13.32469720 0.32433729 -0.46926327 -0.53158553 +Ir 4.48995706 7.31287864 12.42054225 -0.01694905 -0.48297245 0.89201007 +Ir 9.33551481 5.19348329 17.11070734 -0.02190068 0.12895526 0.01872136 +Ir 9.93235741 3.10550770 18.69384556 0.06367207 0.04379492 -0.07153306 +Ir 6.32120901 0.99601546 17.46949332 -0.17077669 -0.19346647 -0.12583752 +Ir 10.23672985 5.22348481 14.50120392 -0.02422936 -0.35639487 -0.44037303 +Ir 10.83933672 3.13409086 16.18034881 0.07007642 -0.02176627 -0.25805000 +Ir 7.23308076 1.04469691 14.87467710 0.05122954 -0.11322762 -0.09834903 +Ir 11.17203271 5.22348481 11.91790408 -0.42987034 0.61170589 2.53804807 +Ir 6.63047379 3.13409086 13.19553221 0.36564658 -0.50277360 -0.49488284 +Ir 8.16838363 1.04469691 12.29137726 -0.01114345 -0.44884696 0.94434163 +Ir 10.79530282 11.46394087 17.62541445 0.00054966 0.12141004 0.02558769 +Ir 11.39062969 9.36861747 19.27438180 0.23428573 0.06673469 -0.15358589 +Ir 7.75814963 7.24535026 17.98203731 -0.12828607 -0.18792924 -0.14034242 +Ir 11.70246907 11.49166654 15.03188567 0.02049829 -0.43094573 -0.49312349 +Ir 12.30507594 9.40227259 16.71103056 0.17870796 -0.13050743 0.00604008 +Ir 8.69881998 7.31287864 15.40535885 -0.16305976 -0.02276903 -0.16113360 +Ir 12.63777193 11.49166654 12.44858583 -0.45646717 0.57345175 2.52829155 +Ir 8.09621301 9.40227259 13.72621396 0.36025227 -0.44362560 -0.45460643 +Ir 9.63412285 7.31287864 12.82205901 0.01919770 -0.48756569 0.85492609 +Ru 3.69369686 0.77846517 17.85029066 0.20738291 -0.21929026 -0.03967330 +Ru 1.56378906 4.85939998 17.18483506 0.05351290 0.10421351 0.15205243 +Ru 2.20265639 2.75347019 18.63348495 -0.02921942 0.17590634 0.37412722 +Ru 4.60554854 0.69646469 15.38432604 0.19318551 0.18732317 -0.19718378 +Ru 2.46503181 4.87525247 14.60933609 -0.03110348 0.49948113 -0.47669532 +Ru 3.06763868 2.78585852 16.28848098 0.44341860 0.34720162 -0.43046655 +Ru 0.39668562 0.69646469 12.39950944 0.16362954 -0.19096058 -0.54472459 +Ru 3.40033467 4.87525247 12.02603624 -0.22940241 -0.15036870 0.08419229 +Ru 4.00294164 2.78585852 13.70518114 -0.11724396 0.40818788 -0.67020957 +Ru 5.12613758 7.03932303 18.38146314 0.17596497 -0.30778273 0.06306524 +Ru 3.06471297 11.12835006 17.70207516 0.07878034 0.12975463 -0.06725645 +Ru 3.71001385 8.88908376 19.30768757 -0.35607707 0.45192095 0.06378512 +Ru 6.07128776 6.96464642 15.91500779 0.24232837 0.09194207 -0.35166339 +Ru 3.93077103 11.14343419 15.14001784 -0.18572052 0.42724242 -0.21110414 +Ru 4.53337790 9.05404024 16.81916273 -0.12822739 0.23652954 0.08259588 +Ru 1.86242484 6.96464642 12.93019119 0.18580177 -0.23338060 -0.61898873 +Ru 4.86607389 11.14343419 12.55671799 -0.20936177 -0.16271055 0.01815717 +Ru 5.46868086 9.05404024 14.23586289 -0.13801570 0.38350640 -0.61389998 +Ru 8.85871479 0.70922144 18.38824041 0.13284488 -0.46282790 0.32261154 +Ru 6.72315433 4.84486144 17.58432394 -0.01214411 0.12823458 0.17096031 +Ru 7.33623438 2.71171784 19.06163835 -0.11594574 0.20659112 0.14206915 +Ru 9.74971433 0.69646469 15.78584280 0.19802256 0.11702333 -0.03766415 +Ru 7.60919760 4.87525247 15.01085285 -0.03754525 0.41419334 -0.45421032 +Ru 8.21180447 2.78585852 16.68999774 0.13618174 0.32130005 -0.67826139 +Ru 5.54085141 0.69646469 12.80102620 0.15549421 -0.24121266 -0.66368118 +Ru 8.54450046 4.87525247 12.42755300 -0.18205982 -0.14480143 0.01686643 +Ru 9.14710743 2.78585852 14.10669790 -0.17185810 0.38838264 -0.59199051 +Ru 10.28368233 7.07273758 18.79290585 0.10007609 -0.20359453 -0.03278544 +Ru 8.16987055 11.15602020 18.12227326 0.02411391 0.01683260 0.15007174 +Ru 8.72988274 8.98688369 19.55576845 -0.05807195 0.12267635 0.13816524 +Ru 11.21545355 6.96464642 16.31652455 0.07328636 0.21951609 -0.22477384 +Ru 9.07493682 11.14343419 15.54153460 -0.12659693 0.46990574 -0.46465419 +Ru 9.67754369 9.05404024 17.22067949 0.21557361 0.06833039 -0.35588227 +Ru 7.00659063 6.96464642 13.33170795 0.14947524 -0.31082884 -0.57752070 +Ru 10.01023968 11.14343419 12.95823475 -0.19564745 -0.16246263 0.06837358 +Ru 10.61284665 9.05404024 14.63737965 -0.15348687 0.46873307 -0.63746552 +N 12.23595908 11.82381648 20.65783384 -0.69563264 -0.97587395 0.33000476 +N 11.97155923 10.54492426 20.82925224 0.57778286 0.92238694 -0.13104422 +O 2.42863953 9.84507788 20.92302448 0.29720745 0.15007017 -0.82746495 +76 +Lattice="11.3144272 -0.0 -0.96515988 -2.51293898 14.19043476 0.96515988 0.0 0.0 30.42397374" Properties=species:S:1:pos:R:3:forces:R:3 energy=-172.60818902 stress="0.009436688623287144 -0.0014171459753708573 -0.0009325183819334385 -0.0014171459753708573 0.008905437293720871 0.000795491828712122 -0.0009325183819334385 0.000795491828712122 0.0041752352538135355" free_energy=-172.60818902 dataset=OC2020 index=46 pbc="T T T" +Cd -0.72286618 5.23205133 14.22771471 -0.16470073 -0.07812027 -0.35252820 +Cd 1.24622289 0.50190631 11.78121404 -0.04328375 -0.29709646 0.07944994 +Cd 3.09028516 2.86697882 12.76317441 0.00132413 0.00181152 -0.22335475 +Cd 0.40857654 5.23205133 17.17359610 0.13836888 -0.09544930 0.07400022 +Cd 2.37766561 0.50190631 14.72709543 0.04542379 -0.06465340 0.23786493 +Cd 4.22172788 2.86697882 15.70905579 0.02450294 0.01170059 0.28762725 +Cd 1.46139666 5.26342169 20.19305691 0.03457895 -0.04149684 -0.20104758 +Cd 3.69603448 0.48586530 17.89614445 0.01687344 -0.03284785 -0.02080553 +Cd -0.29649572 2.79540383 19.68148428 -0.08904229 -0.03731658 -0.02093453 +Cd -1.97933567 12.32726871 14.71029465 -0.18417274 -0.09451791 -0.30797475 +Cd -0.01024660 7.59712369 12.26379398 -0.08664693 -0.27328247 0.10345315 +Cd 1.83381567 9.96219620 13.24575435 -0.01827375 0.00782409 -0.23809400 +Cd -0.84789295 12.32726871 17.65617604 -0.01836873 -0.17503161 0.02489116 +Cd 1.12119612 7.59712369 15.20967537 -0.01540097 -0.07939221 0.19299116 +Cd 2.96525839 9.96219620 16.19163573 -0.04473497 0.09044129 0.34355085 +Cd -0.06235416 12.27580979 20.65339649 -0.02255138 -0.12636146 -0.18629297 +Cd 2.33817236 7.65726545 18.34768258 0.00406266 0.03108971 0.01042419 +Cd -1.63801996 9.57068225 20.44786726 -0.02444797 0.03855014 -0.07566367 +Cd 4.93434742 5.23205133 13.74513477 -0.17208560 -0.08046059 -0.34989622 +Cd 6.90343649 0.50190631 11.29863410 -0.03468122 -0.31253513 0.12073416 +Cd 8.74749876 2.86697882 12.28059447 0.01565040 0.04555728 -0.25142570 +Cd 6.06579014 5.23205133 16.69101616 0.19681339 -0.13239508 0.06023917 +Cd 8.03487921 0.50190631 14.24451549 0.07825783 -0.09604407 0.19719491 +Cd 9.87894148 2.86697882 15.22647585 0.01682717 -0.04298597 0.24518032 +Cd 6.65677851 5.22806850 19.78346299 -0.03389664 -0.08392135 -0.19060292 +Cd 9.35405107 0.42934963 17.32572427 0.03621169 -0.03315606 -0.00122634 +Cd 5.25626120 2.59109307 19.43655215 0.08837576 0.06330798 -0.05990593 +Cd 3.67787793 12.32726871 14.22771471 -0.16299273 -0.08924516 -0.30097529 +Cd 5.64696700 7.59712369 11.78121404 -0.03430998 -0.28639688 0.03307664 +Cd 7.49102927 9.96219620 12.76317441 0.00338566 0.01523523 -0.26165574 +Cd 4.80932065 12.32726871 17.17359610 0.02374080 -0.29095393 -0.07960551 +Cd 6.77840972 7.59712369 14.72709543 0.02563312 -0.05705606 0.21147164 +Cd 8.62247199 9.96219620 15.70905579 -0.01916257 0.02184802 0.30776774 +Cd 5.68060199 12.30307756 20.18678436 -0.00488903 -0.09542576 -0.16294955 +Cd 8.01308029 7.56151734 17.90606237 0.04483601 -0.01707979 -0.00759034 +Cd 3.99123679 9.76105303 19.92230705 -0.00790369 0.00356508 -0.13412492 +H 9.54068643 1.58070460 21.07402619 0.12406978 0.24296725 -0.23241428 +Au 4.14463355 0.10772754 12.35822422 0.03633583 0.05366311 0.00339158 +Au 0.33148222 2.47280004 13.82276483 -0.06144182 0.14221201 -0.18879093 +Au 1.04410177 4.83787255 11.85884381 0.13604990 0.23537812 0.84788578 +Au 5.27607627 0.10772754 15.30410561 -0.13494361 0.03805294 0.00973516 +Au 1.46292494 2.47280004 16.76864622 -0.03072504 0.10688564 -0.45993259 +Au 2.17554449 4.83787255 14.80472519 -0.00401718 0.00382732 0.14088465 +Au 0.90619931 0.32276811 18.65016014 -0.00991038 -0.09702964 -0.10572026 +Au 2.49820002 2.73081237 19.39699327 -0.01438349 0.08688565 -0.10787538 +Au 3.40042879 4.99310370 17.76165232 0.05554288 0.02630065 -0.03729066 +Au 2.88816406 7.20294492 12.84080416 0.03724274 0.03934565 0.02962864 +Au -0.92498727 9.56801742 14.30534477 -0.07311688 0.08609071 -0.26054260 +Au -0.21236772 11.93308993 12.34142375 0.09054716 0.24951830 0.83699011 +Au 4.01960678 7.20294492 15.78668555 -0.05871310 0.04822014 0.08976370 +Au 0.20645545 9.56801742 17.25122616 -0.07878418 0.13879021 -0.43223137 +Au 0.91907500 11.93308993 15.28730513 0.12752185 0.02776536 0.15446246 +Au -0.41376832 7.24590518 19.18932965 0.02005873 0.01334218 -0.13279283 +Au 1.12001206 9.76265158 19.97646565 0.01168756 0.02330356 -0.17996927 +Au 2.36863647 12.03157084 18.81701752 0.11895564 0.04145992 0.11778591 +Au 9.80184715 0.10772754 11.87564428 0.03881524 0.04762515 0.01039740 +Au 5.98869582 2.47280004 13.34018489 -0.03246599 0.15163246 -0.14556794 +Au 6.70131537 4.83787255 11.37626387 0.15842549 0.26067001 0.88039605 +Au 10.93328987 0.10772754 14.82152567 -0.09892954 0.01593022 -0.09912286 +Au 7.12013854 2.47280004 16.28606628 0.02700822 0.18040781 -0.10645744 +Au 7.83275809 4.83787255 14.32214525 0.04139733 0.02463470 0.07313252 +Au 6.59018275 0.23313905 18.14344983 -0.06802597 -0.07453007 -0.11228108 +Au 8.05222429 2.68802935 18.93909031 0.05895323 0.06853190 -0.04780298 +Au 9.06218256 4.91392988 17.28242124 0.05601754 0.01208274 -0.04037907 +Au 8.54537766 7.20294492 12.35822422 0.05618053 0.03937721 -0.00147031 +Au 4.73222633 9.56801742 13.82276483 -0.05416751 0.07222106 -0.22682132 +Au 5.44484588 11.93308993 11.85884381 0.07661098 0.25230055 0.81568246 +Au 9.67682038 7.20294492 15.30410561 -0.07464825 0.03943540 0.10591802 +Au 5.86366905 9.56801742 16.76864622 -0.04513689 0.21900595 -0.49259764 +Au 6.57628860 11.93308993 14.80472519 0.07236910 0.01135615 0.22486474 +Au 5.21723429 7.39790091 18.64627380 0.00873384 -0.01511957 -0.07801594 +Au 6.81772371 9.76719054 19.46592437 -0.04336582 0.03659311 -0.18595118 +Au 8.30515111 12.08146668 18.87470378 0.16531617 0.05929952 0.20804717 +C 9.66996851 3.61173768 21.41599581 -0.04425017 0.47231222 0.31567869 +C 9.55042408 2.57839887 20.61045866 -0.19810894 -0.34744039 0.01551387 +O 9.77083678 4.60335376 22.06157700 -0.00602595 -0.35101399 -0.30939395 +66 +Lattice="9.03342317 0.0 0.0 0.0 13.41663264 -1.89739838 0.0 0.0 32.25577253" Properties=species:S:1:pos:R:3:forces:R:3 energy=-428.73624765 stress="0.007498269650197108 -0.0 -0.0 -0.0 0.009655835592130494 0.001271270073197663 -0.0 0.001271270073197663 0.0034733170349354786" free_energy=-428.73624765 dataset=OC2020 index=47 pbc="T T T" +Hf 0.00000000 10.43515875 10.70975984 -0.00000000 -0.07660512 0.13938728 +Hf 0.00000000 3.27962125 13.87209027 -0.00000000 0.09844713 0.00947103 +Hf 4.51671140 8.59791473 19.40526855 -0.00000000 0.11672301 0.06798447 +Hf 0.00000000 9.54071653 15.13702263 -0.00000000 0.00566151 0.03780195 +Hf 4.51671159 2.38517917 18.29935337 -0.00000000 0.05886467 -0.01782937 +Hf 2.25835579 13.11848528 13.55585742 0.01350961 0.08501168 0.18251329 +Hf 2.25835579 5.96294778 16.71818785 0.01472305 -0.13076434 0.25430761 +Hf 2.25835579 6.85739000 12.29092506 0.00499585 -0.22058178 -0.72911273 +Hf 2.26145868 12.27460417 17.91370873 0.04175561 0.03189345 0.11884209 +Hf 2.25835579 0.59629472 11.02599270 0.01254728 0.81100830 1.61812553 +Hf 4.51671159 10.43515875 10.70975984 -0.00000000 -0.08237332 0.13733265 +Hf 4.51671159 3.27962125 13.87209027 -0.00000000 0.09526891 0.01474348 +Hf 9.03342290 8.83600119 19.28706405 -0.00000000 -1.51670484 1.18813469 +Hf 4.51671159 9.54071653 15.13702263 -0.00000000 0.03800948 0.23995921 +Hf 0.00000000 2.38517917 18.29935337 -0.00000000 -0.16971297 -0.15035766 +Hf 6.77506738 13.11848528 13.55585742 -0.01350961 0.08501168 0.18251329 +Hf 6.77506738 5.96294778 16.71818785 -0.01472305 -0.13076434 0.25430761 +Hf 6.77506738 6.85739000 12.29092506 -0.00499585 -0.22058178 -0.72911273 +Hf 6.77196440 12.27460511 17.91370892 -0.04175561 0.03189345 0.11884209 +Hf 6.77506738 0.59629472 11.02599270 -0.01254728 0.81100830 1.61812553 +Sn 0.00000000 0.14907368 13.23962425 -0.00000000 -0.30071538 -0.88198082 +Sn 4.51671159 6.41016896 14.50455661 -0.00000000 -0.08547765 -0.06563107 +Sn 0.00000000 7.30461104 10.07729351 -0.00000000 0.51720342 0.63679183 +Sn 0.00000000 12.67126410 15.76948866 -0.00000000 0.14707598 -0.16846810 +Sn 4.51671159 5.56039272 19.02509883 -0.00000000 -0.03723298 -0.11809614 +Sn 2.25835579 9.98793757 12.92339108 -0.00046163 -0.03018137 -0.17459448 +Sn 2.25835579 2.83240021 16.08572182 -0.00878773 0.02138244 -0.00934242 +Sn 2.25835579 3.72684243 11.65845903 -0.00100993 -0.49153692 -0.51742806 +Sn 2.25835579 9.09349549 17.35065418 0.19254996 0.66853792 -0.66303526 +Sn 2.21004496 1.92978860 20.61008216 -0.07195963 -0.15922299 -0.11894085 +Sn 4.51671159 0.14907368 13.23962425 -0.00000000 -0.30097206 -0.87653436 +Sn 0.00000000 6.41016896 14.50455661 -0.00000000 -0.09466001 -0.07421578 +Sn 4.51671159 7.30461104 10.07729351 -0.00000000 0.51421466 0.63241067 +Sn 4.51671159 12.67126410 15.76948866 -0.00000000 -0.15267010 0.05887245 +Sn 9.03342308 5.49964234 18.97425639 -0.00000000 0.04822737 -0.07146059 +Sn 6.77506738 9.98793757 12.92339108 0.00046163 -0.03018137 -0.17459448 +Sn 6.77506738 2.83240021 16.08572182 0.00878773 0.02138244 -0.00934242 +Sn 6.77506738 3.72684243 11.65845903 0.00100993 -0.49153692 -0.51742806 +Sn 6.77506738 9.09349549 17.35065418 -0.19254996 0.66853792 -0.66303526 +Sn 6.82337785 1.92978900 20.61008242 0.07195963 -0.15922299 -0.11894085 +H 0.00000000 6.46552800 23.76797339 -0.00000000 -1.23373189 0.06599056 +H 0.00000072 6.77723246 20.98149271 -0.00000000 -0.70754878 0.32675011 +H 9.03342308 4.00999362 23.60991268 -0.00000000 0.01402713 -0.62202437 +Pd 2.25835579 0.81990531 17.98312021 -0.00931485 -0.06899466 -0.04750691 +Pd 2.25491758 7.21274280 19.15454189 -0.21828452 -0.38683252 -0.02198148 +Pd 2.25835579 7.97544268 14.82078947 0.00687352 0.13486996 -0.02846183 +Pd 2.25835579 8.86988490 10.39352667 -0.00961848 0.21093192 0.41057258 +Pd 2.25835579 1.71434753 13.55585741 0.00018481 -0.48391384 -0.25283029 +Pd 0.00000000 11.55321143 13.23962425 -0.00000000 -0.23876286 -0.15616586 +Pd 4.51671159 4.39767406 16.40195499 -0.00000000 0.17904009 0.09092341 +Pd 4.51671159 5.29211615 11.97469189 -0.00000000 0.17922450 0.15560208 +Pd 0.00000027 10.74538618 17.72450227 -0.00000000 0.62259519 -0.67409770 +Pd 9.03342308 3.42039406 20.85695974 -0.00000000 -0.00441885 -0.18144404 +Pd 6.77506738 0.81990531 17.98312021 0.00931485 -0.06899466 -0.04750691 +Pd 6.77850577 7.21274280 19.15454285 0.21828452 -0.38683252 -0.02198148 +Pd 6.77506738 7.97544268 14.82078947 -0.00687352 0.13486996 -0.02846183 +Pd 6.77506738 8.86988490 10.39352667 0.00961848 0.21093192 0.41057258 +Pd 6.77506738 1.71434753 13.55585741 -0.00018481 -0.48391384 -0.25283029 +Pd 4.51671159 11.55321143 13.23962425 -0.00000000 -0.23781832 -0.16548508 +Pd 0.00000000 4.39767406 16.40195499 -0.00000000 0.12713896 -0.08511160 +Pd 0.00000000 5.29211615 11.97469189 -0.00000000 0.16929979 0.14556025 +Pd 4.51671159 10.67457802 17.78961698 -0.00000000 0.23192148 -0.38809845 +Pd 4.51671140 3.37859454 20.63991564 -0.00000000 -0.19441613 0.03251222 +C 0.00000000 5.86800954 22.81927996 -0.00000000 1.10687820 0.40008708 +C 9.03342299 4.52236878 22.61637057 -0.00000000 1.36514161 0.59927426 +O 9.03342272 6.98280412 21.95825225 -0.00000000 -0.18435632 -0.32484229 +73 +Lattice="11.14459396 0.0 0.68445862 3.69204743 8.68655298 0.59967088 0.0 0.0 30.35743735" Properties=species:S:1:pos:R:3:forces:R:3 energy=-529.02328768 stress="0.014206053642597255 8.424476942660929e-05 5.276938815758309e-05 8.424476942660929e-05 0.019102189847657526 -0.000767559764656878 5.276938815758309e-05 -0.000767559764656878 0.0075777868072608445" free_energy=-529.02328768 dataset=OC2020 index=50 pbc="T T T" +Cu 4.44099411 3.39211014 18.50015697 -0.00604042 -0.06138578 -0.04366770 +Cu 0.94928491 1.99066842 14.90084973 -0.00477395 0.03980545 -0.04194993 +Cu 1.15946909 0.54290956 11.47855665 0.01312149 -0.03823666 -0.22311709 +Cu 6.30577221 7.74599483 18.86348784 0.00727488 -0.17766575 -0.25091889 +Cu 2.79530862 6.33394491 15.20068517 0.00706487 0.04771455 0.00447093 +Cu 3.00549281 4.88618605 11.77839209 0.01823751 -0.04554922 -0.24971709 +Cu 8.18807681 3.40888735 18.78281256 0.00779045 -0.10497103 -0.26107116 +Cu 4.66414952 1.99066842 15.12900260 -0.01009309 0.03860177 -0.04782297 +Cu 4.87433382 0.54290956 11.70670953 0.01809572 -0.03653874 -0.23081362 +Cu 10.01060274 7.75844431 19.09002769 0.01283490 -0.12275181 -0.26399491 +Cu 6.51017324 6.33394491 15.42883804 -0.00807903 0.04797300 -0.01520770 +Cu 6.72035753 4.88618605 12.00654497 0.02003718 -0.03907749 -0.24930259 +Cu 11.84342894 3.39582625 18.97273964 0.24869347 0.00973987 -0.01011324 +Cu 8.37901425 1.99066842 15.35715547 -0.01620759 0.04422426 -0.03695307 +Cu 8.58919843 0.54290956 11.93486240 0.01130108 -0.03299858 -0.23067471 +Cu 13.72372977 7.75681541 19.31696569 -0.01628959 -0.11986577 -0.28216203 +Cu 10.22503797 6.33394491 15.65699091 -0.00061106 0.04844349 -0.03254691 +Cu 10.43522215 4.88618605 12.23469784 0.01752446 -0.02816847 -0.25199621 +Ru 0.79735106 0.90484930 17.37468995 -0.12093581 0.05461780 -0.30106704 +Ru 2.47904680 1.57724644 19.23578143 0.06105586 0.23725841 0.05068037 +Ru 2.36147622 4.16436234 19.99476443 0.66092511 -0.20186479 -0.31042706 +Ru 2.85355896 3.80036693 14.25223232 -0.00814104 -0.06190045 -0.02377257 +Ru 2.75987544 0.18096982 15.77762000 0.07387798 0.26500048 0.11056543 +Ru 2.70162511 2.71454781 16.72607285 -0.02471669 -0.12053149 -0.27411514 +Ru 3.06374325 2.35260807 10.82993925 -0.09391539 0.15466507 1.41893129 +Ru 4.81608337 3.07648754 12.65516237 0.04474240 -0.16964757 -0.86547572 +Ru 2.91180929 1.26678895 13.30377977 -0.00741324 -0.17458501 -0.11741208 +Ru 2.64337477 5.24812579 17.67452539 -0.28000382 0.10842313 0.16650502 +Ru 4.37904852 6.09237700 19.60117267 -0.02752405 0.04561932 0.19890768 +Ru 4.34509685 8.53323619 20.25706538 -0.09358337 -0.12648566 0.31794898 +Ru 4.69958267 8.14364342 14.55206776 0.00880244 0.03435735 -0.04603107 +Ru 4.60589915 4.52424631 16.07745544 -0.01639944 0.28492213 0.14110554 +Ru 4.54764882 7.05782430 17.02590829 -0.03750512 -0.41876530 -0.12768556 +Ru 4.90976696 6.69588456 11.12977469 -0.10295975 0.12146105 1.41480927 +Ru 6.66210709 7.41976403 12.95499781 0.03370984 -0.13729375 -0.77721138 +Ru 4.75783300 5.61006544 13.60361521 -0.01072616 -0.13148912 -0.14753374 +Ru 4.51221567 0.90484930 17.60284282 -0.02659768 0.08838751 0.15322077 +Ru 6.30471891 1.59006266 19.46297832 -0.01519629 0.20044568 -0.05042165 +Ru 6.28114167 4.13242597 20.20172840 -0.70832034 -0.07923655 -0.06483419 +Ru 6.56842357 3.80036693 14.48038519 0.01459128 -0.07843286 -0.01899123 +Ru 6.47474006 0.18096982 16.00577287 -0.03511589 0.28561861 0.12593058 +Ru 6.41648972 2.71454781 16.95422572 0.00122531 -0.10865171 -0.21443852 +Ru 6.77860787 2.35260807 11.05809212 -0.08667441 0.14531070 1.44005114 +Ru 8.53094810 3.07648754 12.88331525 0.03493126 -0.17663723 -0.86828233 +Ru 6.62667402 1.26678895 13.53193265 0.02748688 -0.16561099 -0.16200269 +Ru 6.35823939 5.24812579 17.90267826 0.20827673 0.10792632 0.11731174 +Ru 8.11865495 5.99349067 19.77975163 0.02559202 -0.05565461 -0.19501642 +Ru 8.06136005 8.54764327 20.48811142 -0.02540926 -0.00504203 0.17191713 +Ru 8.41444729 8.14364342 14.78022063 0.00471357 -0.05400467 -0.04304799 +Ru 8.32076377 4.52424631 16.30560831 -0.06548370 0.26184086 0.26908452 +Ru 8.26251344 7.05782430 17.25406116 0.01301505 -0.21018767 -0.31663479 +Ru 8.62463158 6.69588456 11.35792756 -0.08150575 0.11967782 1.42702385 +Ru 10.37697182 7.41976403 13.18315069 0.04928164 -0.14846291 -0.83266028 +Ru 8.47269773 5.61006544 13.83176809 0.00581905 -0.11030050 -0.12399346 +Ru 8.22708029 0.90484930 17.83099569 0.12911468 0.10783822 -0.06891049 +Ru 9.97374635 1.62641476 19.71904409 -0.00179111 0.01771779 -0.06962058 +Ru 9.93559036 4.16948063 20.42212719 -0.01409591 -0.02266340 0.22540653 +Ru 10.28328830 3.80036693 14.70853807 0.01634073 -0.07534545 -0.01089837 +Ru 10.18960478 0.18096982 16.23392575 -0.09770366 0.18111663 0.07703257 +Ru 10.13135445 2.71454781 17.18237860 -0.04015853 -0.23591619 -0.56586656 +Ru 10.49347248 2.35260807 11.28624499 -0.09601718 0.13410005 1.43467205 +Ru 12.24581272 3.07648754 13.11146812 0.08037602 -0.16227009 -0.86104930 +Ru 10.34153863 1.26678895 13.76008552 0.02549252 -0.15766537 -0.15937775 +Ru 10.07310401 5.24812579 18.13083113 -0.07034406 0.25464664 0.19084974 +Ru 11.79847593 6.00693346 20.00084802 0.06087528 -0.04528840 -0.19797469 +Ru 11.78066048 8.53914287 20.72322109 0.03610930 -0.06099642 0.27149453 +Ru 12.12931201 8.14364342 15.00837351 -0.01440460 -0.03995209 -0.05944028 +Ru 12.03562850 4.52424631 16.53376119 0.05961452 0.27531172 0.21015616 +Ru 11.97737817 7.05782430 17.48221404 -0.00179168 -0.12639279 -0.26351692 +Ru 12.33949620 6.69588456 11.58608043 -0.08890139 0.11360150 1.43501303 +Ru 14.09183643 7.41976403 13.41130356 0.08303282 -0.13696517 -0.82650341 +Ru 12.18756235 5.61006544 14.05992096 0.00091193 -0.11986111 -0.11816555 +O 4.26701546 4.23262353 20.62558754 0.21353983 0.84894351 0.43131979 +86 +Lattice="9.85311278 0.0 -0.0 -0.0 10.77430019 -3.25855475 0.0 0.0 32.5855475" Properties=species:S:1:pos:R:3:forces:R:3 energy=-868.84588039 stress="0.015754008317383134 -0.0002476121139515257 -4.098015109421325e-05 -0.0002476121139515257 0.01313287412688228 -7.184282837838799e-05 -4.098015109421325e-05 -7.184282837838799e-05 0.00710825354218026" free_energy=-868.84588039 dataset=OC2020 index=51 pbc="T T T" +Hf 0.85091285 1.24598964 19.96114878 0.11556370 -0.14619843 0.13181313 +Hf 1.04499444 6.38882913 16.82363602 0.36491681 1.75217740 0.89464938 +Hf 2.23301716 9.18974756 16.82363598 -0.45755007 -0.45737160 2.47713018 +Hf 2.69353923 3.80259747 18.45291336 1.08465291 -0.61918124 2.36572009 +Hf 3.88156195 1.00167904 18.45291339 -0.46013001 2.21713608 -0.16120553 +Hf 4.06642122 6.62835497 18.35231620 -0.16657499 0.02478218 -0.02140182 +Hf 5.66826847 4.24838102 19.75416601 0.06691505 -0.06460551 -0.16939576 +Hf 5.97155083 9.77262115 16.82363595 2.04491346 -2.16938290 0.97270812 +Hf 7.15957355 6.97170272 16.82363598 -0.26585728 0.68944258 1.40219291 +Hf 7.62009562 1.58455263 18.45291336 0.47527285 1.07923269 1.53564717 +Hf 8.80811834 4.38547106 18.45291333 -1.95379214 -1.94052458 0.88613406 +Hf 9.12268232 9.62875117 18.13703219 0.02346464 0.04141415 -0.18909397 +Hf 0.69037490 1.33849476 16.82363592 -0.12762161 0.46667560 0.18551376 +Hf 1.04499444 6.38882913 13.56508127 -0.13031472 0.58427547 0.77240058 +Hf 2.23301716 9.18974756 13.56508123 -0.18309085 0.02072549 0.75193532 +Hf 2.69353923 3.80259747 15.19435861 0.24341972 0.02696097 0.61599540 +Hf 3.88156195 1.00167904 15.19435864 0.16332030 0.54919570 0.76612009 +Hf 4.23618149 6.72564486 15.19435854 -0.11436154 0.65286435 0.14891982 +Hf 5.61693129 4.04865533 16.82363572 0.58432180 -0.22936525 -1.46653434 +Hf 5.97155083 9.77262115 13.56508120 -0.01869267 0.00229768 0.54036870 +Hf 7.15957355 6.97170272 13.56508123 -0.15189174 -0.24573273 0.53379879 +Hf 7.62009562 1.58455263 15.19435861 0.17171742 -0.25383843 0.56705104 +Hf 8.80811834 4.38547106 15.19435858 -0.04272634 0.09693137 0.56738670 +Hf 9.16273788 9.43580543 15.19435835 -0.63314212 -0.11247364 -1.42076234 +Hf 0.69037490 1.33849476 13.56508117 -1.74752629 0.77556054 0.04753355 +Hf 1.04499444 6.38882913 10.30652652 -1.38515833 2.20481164 1.20634348 +Hf 2.23301716 9.18974756 10.30652648 -0.79749519 -0.81883855 2.56931420 +Hf 2.69353923 3.80259747 11.93580386 0.77637230 -0.82776041 2.54979694 +Hf 3.88156195 1.00167904 11.93580389 1.37269475 2.20522724 1.20118258 +Hf 4.23618149 6.72564486 11.93580379 1.74920907 0.78339226 0.04021450 +Hf 5.61693129 4.04865533 13.56508097 -0.01564531 0.02589885 -0.96813533 +Hf 5.97155083 9.77262115 10.30652645 -0.47306404 0.08247438 0.93355541 +Hf 7.15957355 6.97170272 10.30652648 -2.00223353 0.10398697 4.13022166 +Hf 7.62009562 1.58455263 11.93580386 2.00566006 0.10738809 4.13759408 +Hf 8.80811834 4.38547106 11.93580383 0.48123751 0.08891216 0.93024863 +Hf 9.16273788 9.43580543 11.93580360 0.02100182 0.05029517 -0.94687878 +C 0.57735645 5.75333871 19.80777275 -0.24780249 -0.13133215 -0.27422561 +N 0.05051139 8.32634212 16.77539126 0.00169059 0.13314760 -0.01730889 +N 1.01209145 5.14007169 18.71591196 -0.12668671 0.17182526 0.34393523 +N 1.14518059 10.56939573 18.14052709 -0.16744983 -0.02638922 -0.43921038 +N 2.31047189 7.60266837 18.10473939 0.13434555 -0.10295272 -0.19554022 +N 2.65173386 2.13605921 19.75455762 -0.03039675 -0.00216441 -0.28874992 +N 3.77669557 5.16658228 19.75062744 0.09924199 -0.03795340 -0.34890326 +N 3.88608906 10.51238848 17.78450860 0.73931171 0.23058711 0.49100187 +N 4.90278684 2.92149944 18.39622803 -0.01858336 0.15820058 0.00850987 +N 4.89090320 7.98856383 16.71728982 -0.01827898 -0.02832520 -0.12759169 +N 4.75587082 0.12511344 21.76066606 -0.70562815 -0.36923666 -0.72855899 +N 6.23111236 5.57548777 18.26401276 -0.08851497 -0.17925991 0.02675228 +N 7.22453985 8.70076069 18.12359326 0.02191911 0.04602489 -0.30702302 +N 7.53873059 3.28066268 19.76139179 -0.04728931 0.12444898 -0.27748546 +N 8.52770506 0.16309769 19.91641645 0.07515175 -0.15989911 -0.03294798 +N 9.18166236 6.20136655 20.19151381 0.56195150 -0.13648767 0.12008860 +N 9.83413785 2.51293529 18.35805422 0.01165133 -0.01927880 -0.12463855 +N 0.07512476 8.35389330 13.56508097 0.46650946 -0.24792739 -0.54320670 +N 1.01785985 5.05972612 15.19435845 0.02080716 -0.31419839 -0.22953388 +N 1.39516806 10.57678658 15.19435835 0.30343289 0.16455361 -0.85744623 +N 2.33764667 7.69232789 15.19435858 -0.30786488 -0.34701517 -1.41525877 +N 2.58890972 2.30517779 16.82363595 0.42316385 -0.31493948 -1.18940412 +N 3.53138833 5.18963649 16.82363572 -0.32369157 0.16921426 -0.76968404 +N 3.90869654 10.44687621 13.56508107 -0.01784458 -0.26373063 -0.28770786 +N 4.85143163 2.96674321 15.19435835 -0.49128164 -0.23386528 -0.57047310 +N 5.00168115 7.80755698 13.56508117 -0.24334217 -0.41278015 -0.98099720 +N 5.94441624 0.32742398 18.45291320 -1.07715653 -0.27325762 0.61949048 +N 6.32172445 5.58466370 15.19435854 -0.16892330 0.07832622 -0.55604705 +N 7.26420306 8.46912240 15.19435864 -0.24969575 0.03952663 -1.17347486 +N 7.51546611 3.08197230 16.82363602 0.34925158 0.14503887 -1.21744205 +N 8.45794472 0.19751361 16.82363592 0.08351412 -0.10509601 -0.63793969 +N 8.83525293 5.71457407 16.82363582 0.37396766 0.01050284 0.06368155 +N 9.77798802 2.42040689 15.19435854 0.27425665 -0.36945581 -0.97945147 +N 0.07512476 8.35389330 10.30652622 1.64683451 -2.34509593 -0.58556282 +N 1.01785985 5.05972612 11.93580370 -0.27594469 0.37388729 -1.80726374 +N 1.39516806 10.57678658 11.93580360 0.48878596 -0.52923292 -1.10626615 +N 2.33764667 7.69232789 11.93580383 -0.04029803 -0.14643341 -0.90709106 +N 2.58890972 2.30517779 13.56508120 0.04430555 -0.13457469 -0.88355990 +N 3.53138833 5.18963649 13.56508097 -0.46194385 -0.47100285 -1.02632265 +N 3.90869654 10.44687621 10.30652632 0.28622730 0.37874269 -1.80706282 +N 4.85143163 2.96674321 11.93580360 -1.63839828 -2.33409019 -0.56523315 +N 5.00168115 7.80755698 10.30652642 2.16386523 -0.07446739 -0.45704921 +N 5.94441624 0.32742398 15.19435845 -0.35439747 -0.49019175 -0.70156850 +N 6.32172445 5.58466370 11.93580379 1.25501793 1.62280352 -0.85159302 +N 7.26420306 8.46912240 11.93580389 0.18325931 -0.57419486 -1.28370526 +N 7.51546611 3.08197230 13.56508127 -0.19506456 -0.56905645 -1.28697209 +N 8.45794472 0.19751361 13.56508117 -1.25635291 1.62816473 -0.85628383 +N 8.83525293 5.71457407 13.56508107 0.34422368 -0.48498841 -0.71756888 +N 9.77798802 2.42040689 11.93580379 -2.16959964 -0.07151165 -0.46316765 +N 0.58458085 6.02917125 21.10705606 -0.24804130 0.07860484 -0.31502060 +63 +Lattice="8.68890429 0.0 0.0 2.17222607 17.08920407 -1.25413531 0.0 0.0 30.09924739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-233.95807213 stress="0.010015527028466798 -1.36898514903108e-05 -2.3600893627519846e-06 -1.36898514903108e-05 0.0063509339344368 -0.0007538664678535296 -2.3600893627519846e-06 -0.0007538664678535296 0.006559418296063056" free_energy=-233.97420066 dataset=OC2020 index=52 pbc="T T T" +Na 4.11134746 16.82076976 14.12748076 0.00061580 0.02800613 0.00469380 +Na 4.18692998 8.47929547 16.76091178 -0.00047923 0.00789005 0.01903153 +Na 6.28393972 16.71194126 10.19988096 -0.01185657 0.03859003 0.23249113 +Na 1.93948758 8.16733923 12.70815158 0.00903825 0.01048496 -0.06919135 +Na 8.44392589 16.95401992 13.87642057 -0.00240478 -0.00366650 0.01249036 +Na 8.49359521 7.87284200 16.74599810 -0.00030136 -0.00484371 -0.00518159 +Na 10.62839187 16.71194126 10.19988096 0.01104752 0.03722835 0.23381090 +Na 6.28393972 8.16733923 12.70815158 -0.00921120 0.01446368 -0.07624709 +Cu 1.93948758 3.27577877 15.21642230 -0.02165862 0.04894321 -0.45539545 +Cu 4.09125113 11.89782037 16.19256571 0.00796524 0.03962228 -0.17195840 +Cu 4.12343650 4.44352203 16.42798215 0.01378192 -0.04710518 -0.02309507 +Cu 4.11171363 13.05889951 13.96228710 0.01197205 0.19394620 -0.25843544 +Cu 1.92504514 2.72139132 17.61498015 -0.00200132 0.10942818 -0.19812902 +Cu 1.93083441 10.93667226 15.30831930 -0.02415818 0.08722428 0.04320536 +Cu 1.89836382 5.16254824 17.58339955 -0.00097701 -0.13974452 -0.22033239 +Cu 1.94810508 13.55868456 15.31524258 -0.01206292 -0.03370722 0.06142258 +Cu 4.11171365 3.27577877 11.45401637 -0.00071104 0.48583464 1.05682488 +Cu 1.93948758 11.82038081 12.70815168 0.00366881 0.09529288 0.14144739 +Cu 1.93948756 4.51429748 12.70815180 -0.00045020 0.07831488 -0.24668545 +Cu 1.93948756 13.05889951 10.19988118 0.01355587 -0.17955425 1.14461452 +Cu 4.11171367 2.59880448 13.96228688 -0.01140188 0.01282315 0.44706679 +Cu 4.11171367 11.14340651 11.45401626 0.00158837 0.78342304 0.22190662 +Cu 4.11171361 5.19127177 13.96228692 -0.00444550 0.00403475 -0.10007781 +Cu 4.11171361 13.73587381 11.45401630 -0.00025550 -0.57025964 -0.23497931 +Cu 6.28393972 3.27577877 15.21642230 -0.01796506 0.00009373 -0.61799525 +Cu 8.46427828 12.18521823 16.27732671 0.00596155 0.01972685 -0.08633782 +Cu 8.38279389 4.44402120 16.46558613 -0.00468727 -0.03590947 -0.03407744 +Cu 8.45616577 13.05889951 13.96228710 0.00514861 0.07693475 -0.43942166 +Cu 6.28494238 2.95985100 17.63406702 -0.00955312 0.09996463 -0.21855417 +Cu 6.29182638 10.93998945 15.34555394 0.01641787 0.07664285 0.01191207 +Cu 6.23398923 5.41059649 17.67435051 -0.03277964 -0.09253495 -0.16894871 +Cu 6.28446054 13.55804526 15.31527746 0.00359505 -0.04265977 0.05011010 +Cu 8.45616580 3.27577877 11.45401637 0.00025962 0.47798700 1.06405668 +Cu 6.28393972 11.82038081 12.70815168 -0.00624564 0.08912757 0.16359280 +Cu 6.28393970 4.51429748 12.70815180 -0.00093389 0.08860990 -0.25565276 +Cu 6.28393970 13.05889951 10.19988118 -0.01311998 -0.17825171 1.14083112 +Cu 8.45616582 2.59880448 13.96228688 0.01325838 0.01919580 0.44404165 +Cu 8.45616582 11.14340651 11.45401626 -0.00102602 0.70586012 0.27323232 +Cu 8.45616575 5.19127177 13.96228692 0.01531995 -0.01928208 -0.06300922 +Cu 8.45616575 13.73587381 11.45401630 0.00125359 -0.49313195 -0.24814816 +Sb 1.93948758 6.01503122 15.21642235 0.13246477 0.01716708 0.04986653 +Sb 4.12202284 14.44124728 16.48174666 -0.01160432 -0.18752886 -0.25537638 +Sb 4.14839236 1.82328785 16.72039241 0.01923324 0.19873976 -0.07356441 +Sb 9.95657348 10.62248947 17.81494177 -0.01291704 0.07655521 -0.20714619 +Sb 4.11171365 6.01503122 11.45401642 -0.00657591 -1.15823561 0.31142767 +Sb 1.93948758 14.55963325 12.70815173 -0.10743642 -0.26302453 0.04229754 +Sb 1.93948758 1.77504520 12.70815173 0.00007336 0.31200616 -0.53413604 +Sb 4.11171365 10.31964724 13.96228704 0.05579590 -0.12841945 -0.48483712 +Sb 6.28393972 6.01503122 15.21642235 -0.11337459 -0.02533160 0.10842337 +Sb 8.45886383 14.78855374 16.11875823 0.00249319 -0.23295592 -0.22033233 +Sb 8.40481103 1.80781649 16.70616697 0.00305493 0.21537705 -0.06995424 +Sb 7.03064567 10.59864302 17.83611665 0.00887935 0.07496727 -0.20064831 +Sb 8.45616580 6.01503122 11.45401642 0.00294557 -1.14697223 0.30839378 +Sb 6.28393972 14.55963325 12.70815173 0.10539256 -0.27207653 0.05189546 +Sb 6.28393972 1.77504520 12.70815173 -0.01100559 0.46005517 -0.78371170 +Sb 8.45616580 10.31964724 13.96228704 -0.05734127 0.25425002 -0.51165784 +H 3.27286765 7.35016305 19.75602093 0.15209418 0.02561067 0.11199192 +H 6.05709405 7.47830440 20.36787263 -0.07115612 -0.05369476 0.00126776 +H 5.17288556 9.69518602 20.60683535 -0.21142233 -0.13789978 -0.08144304 +H 3.33630317 9.79717712 20.23981556 0.16058547 -0.15762716 -0.01800031 +C 4.19238635 7.86592976 20.06116663 0.08046920 0.20434111 -0.05412575 +C 4.24420291 9.18823375 20.30760441 0.02662285 -0.17012506 -0.01805044 +O 5.25036612 6.97982736 20.12560831 -0.09303352 0.20577908 -0.04750894 +28 +Lattice="9.09272697 0.0 -0.0 -0.0 11.07697694 -0.08711367 0.0 0.0 31.24439833" Properties=species:S:1:pos:R:3:forces:R:3 energy=-80.65687828 stress="0.0030673356583783705 0.00015353503278382128 0.0002229551008063243 0.00015353503278382128 0.003977207148871162 0.0006654992815134206 0.0002229551008063243 0.0006654992815134206 0.002320899782037314" free_energy=-80.65687828 dataset=OC2020 index=53 pbc="T T T" +Cd 6.95299691 7.51578169 16.53198123 0.00334132 -0.01828706 -0.01299747 +Cd 6.92579183 0.22252938 13.78698563 0.07937853 0.15576698 -0.02457537 +Cd 6.97981236 4.38822528 18.43494485 -0.00436999 0.02253901 -0.07694823 +Cd 0.00000000 7.59325484 12.40752942 0.00608941 0.93446753 0.95077517 +Cd 0.04082844 0.46304145 17.21141799 -0.00484539 0.00875780 -0.10878148 +Cd 0.00000000 3.90092923 15.04026707 0.03724568 -0.36598015 -0.30100969 +Cd 2.13492783 7.42517335 16.58622796 0.00997907 -0.00350576 -0.02284366 +Cd 2.16693514 0.22252938 13.78698563 -0.07004843 0.14402549 0.00394118 +Cd 2.23551048 4.29343161 18.79206739 0.01815022 -0.06013679 0.00428007 +Cd 4.54636348 7.49525350 12.27008586 -0.00059748 0.74536027 0.77809045 +Cd 4.56092594 0.21752070 17.07215511 -0.00548246 0.02778709 -0.06518045 +Cd 4.54636348 3.80292790 14.90282350 -0.01418349 -0.45407542 -0.19289976 +Te 4.54636348 10.35673927 12.37767307 0.00534646 -0.18078177 -0.46602767 +Te 4.61716891 2.92101909 17.82675277 -0.02898049 0.06929936 -0.04829022 +Te 4.54636348 6.66441366 15.01041072 -0.00680950 -0.14041533 -0.04885865 +H 3.78306270 2.81104908 21.08263029 -0.40777244 -0.02240877 -0.13392687 +H 2.79554472 1.05477500 21.65085291 -0.16740367 0.13034118 -0.12704293 +Se 6.96780014 6.84813884 19.04702499 0.00547888 -0.09498694 -0.19131199 +Se 6.91929190 10.28837095 16.34215194 0.00708055 0.00555514 -0.05471319 +Se 6.88158672 2.96170239 13.72303319 -0.08629074 -0.15432826 0.29486570 +Se 0.00000000 10.33898509 12.35277343 0.00592385 -0.48204420 -0.13474190 +Se 0.07544381 3.03910731 17.71739070 0.00256850 0.02756167 -0.00807888 +Se 0.00000000 6.64665948 14.98551108 0.01530316 -0.08351487 -0.16952864 +Se 2.18912666 6.82498984 19.10728065 -0.00957724 -0.10049845 -0.18601319 +Se 2.22149650 10.24078293 16.35226570 0.00481331 0.04191001 -0.05609688 +Se 2.21114025 2.96170239 13.72303319 0.11426976 -0.17058167 0.27936721 +N 2.77989150 2.74635278 20.75644109 -0.02177214 -0.52190608 0.16263817 +N 2.17733904 1.68900980 21.08420418 0.51316476 0.54008000 -0.04409083 +124 +Lattice="11.37932662 0.0 0.66481389 2.27992317 13.49192818 1.96938133 0.0 0.0 41.4565529" Properties=species:S:1:pos:R:3:forces:R:3 energy=-804.93063127 stress="0.007798379396998877 -0.0007974177649415867 0.00014462547823491497 -0.0007974177649415867 0.007592730478070399 -0.00011677944089995301 0.00014462547823491497 -0.00011677944089995301 0.0047209289424178826" free_energy=-804.93063127 dataset=OC2020 index=54 pbc="T T T" +Ti 7.97371060 6.56303756 18.49591518 -0.04813693 -0.00858145 -0.19287468 +Ti 8.73368498 11.06034691 23.75865923 -0.19090409 0.15129929 -0.13285545 +Ti 7.18205139 1.91641749 26.77324017 -0.03262726 0.10025460 -0.00571988 +Ti 8.45603705 8.62864084 27.71609119 0.04692488 0.02115336 -0.03834203 +Ti 8.99914626 13.35475251 19.51302387 -0.04385599 0.04362390 -0.09919752 +Ti 7.47919748 4.36013368 22.80638658 -0.09157689 0.00828371 -0.07670715 +Ti 5.77967660 6.68058868 21.03944101 0.11234797 0.00006945 -0.03727068 +Ti 6.53965098 11.17789803 26.30218506 -0.21309938 0.20617447 -0.39574820 +Ti 5.01970219 2.18327920 15.77669694 0.07575259 0.38311872 1.12625676 +Ti 8.28560078 8.79090353 21.17071680 -0.03678283 -0.07362670 0.00683780 +Ti 9.04557516 13.28821288 26.43346126 -0.14748163 -0.01095258 0.33326576 +Ti 7.52562639 4.29359419 15.90797275 -0.24024734 0.23861015 1.54352641 +Ti 6.16338646 8.92034064 23.64558942 0.01151929 0.07704797 -0.14032640 +Ti 6.52711997 13.29264498 28.71850326 0.66475690 -0.00118246 0.07935941 +Ti 5.40341206 4.42303116 18.38284535 -0.01211936 -0.08739651 -0.33712005 +Ti 8.60883453 11.05607752 16.83251451 -0.32378605 -0.56112210 1.37386178 +Ti 7.08888574 2.06145869 20.12587722 -0.05738842 -0.08459918 -0.01988874 +Ti 7.84886015 6.55876817 25.38862129 0.11648864 -0.30738910 0.49569086 +Ti 3.72474806 8.89019468 19.41620792 -0.05148325 -0.10589609 -0.12329856 +Ti 4.48472244 13.38750403 24.67895197 -0.26224391 -0.05445324 0.12879919 +Ti 2.96477365 4.39288520 14.15346386 -1.09628117 -0.44924054 1.73002921 +Ti 13.26499392 11.25321335 18.35058634 0.26421512 -0.12691366 -0.19954595 +Ti 11.74504513 2.25859451 21.64394906 -0.05381875 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2.64441630 19.10607294 0.04675472 -0.11999713 0.07241790 +Se 12.15853297 7.14172565 24.36881698 -0.13972279 0.16460129 -0.43577101 +Se 10.95760403 8.53790141 20.99497615 0.04426951 -0.01210875 0.09701933 +Se 11.71757843 13.03521090 26.25772022 -0.00991551 -0.47521246 0.71426342 +Se 10.19762965 4.04059206 15.73223210 0.13971593 -0.36132983 -0.97237031 +O 5.84479237 11.28282624 29.06297785 0.37018326 0.16664336 -0.44236346 +82 +Lattice="13.89615154 0.0 -0.59981943 -1.1431729 17.50927099 -1.87140642 0.0 0.0 29.86896086" Properties=species:S:1:pos:R:3:forces:R:3 energy=-384.82769994 stress="0.004589488571071777 0.00025728627209288014 -0.0006817061963209994 0.00025728627209288014 0.004589531219303634 -0.000248141512514074 -0.0006817061963209994 -0.000248141512514074 0.0029851762145997733" free_energy=-384.83781543 dataset=OC2020 index=55 pbc="T T T" +Ca 2.95431844 8.64239652 13.66742826 0.11907536 -0.31712475 -0.35304930 +Ca 4.35977520 16.10896284 15.26192967 0.04904083 -0.03258403 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0.21473799 0.18149843 -0.62624251 +P 11.13962153 11.33530891 12.27835585 0.16332489 -0.24625756 -0.08752976 +P 13.54349133 1.12156756 15.78411213 0.06083764 0.08062994 -0.35122076 +P 9.87892463 4.03977927 10.64400598 -0.50313755 -0.77947305 0.60377177 +P 12.54581768 5.14409215 15.90819129 0.02186048 -0.02535615 -0.07319251 +P 8.83274961 7.97283149 10.74270053 0.06138405 0.49363068 -0.02172589 +P 10.09344652 15.26836095 12.37705071 0.12793326 0.04325628 -0.53901820 +P 13.41444545 2.90871854 12.57811549 0.19976199 -0.30687908 -0.03293536 +P 7.72706658 10.20424818 14.51237507 0.09514653 -0.06222550 0.22621685 +P 10.36234309 0.21529942 17.50375282 0.04483182 -0.15228092 0.14754647 +P 11.01470649 9.29201708 16.01877685 -0.01832331 -0.01259755 -0.08153286 +P 7.30747210 12.23017361 10.85223038 0.58475629 -0.03955228 -0.34801137 +P 9.71134189 2.01643226 14.35798666 -0.02003064 0.10958804 -0.10258434 +P 12.07772184 7.08054503 12.22266230 -0.00667036 0.21821862 0.04767289 +P 6.39034296 14.37607467 14.15692188 -0.29254469 0.27737332 -0.02234961 +P 8.69898701 3.81760921 17.64756010 0.04503587 0.12412308 0.01069658 +P 10.94777525 7.49341066 10.38267318 -0.20592268 0.42677259 0.21828798 +P 12.20847214 14.78894030 12.01702304 0.28626472 -0.79713508 0.08891814 +P 7.62028346 4.60931699 15.82511368 0.01325400 0.02845263 -0.02146376 +P 9.46001703 10.70906077 15.72012092 0.02547551 0.04017865 -0.04978792 +P 12.14052224 12.70959426 10.91234833 -0.66672115 0.22679888 -0.91495142 +P 7.56937728 2.48656109 14.71993807 0.09222275 -0.10809724 0.06026830 +H 8.74766855 6.89411472 19.54333423 -0.05103684 -0.04007089 -0.14418849 +N 8.73392442 6.41089631 18.62714351 0.11175876 -0.41366168 0.11763494 +N 8.78785027 5.11546571 18.91608448 0.08051572 0.12900392 0.23775540 +O 8.96585230 4.68249891 20.09912599 -0.14570329 0.24253082 -0.59422412 +54 +Lattice="8.62023135 0.0 0.0 4.31011567 7.46533933 0.0 0.0 0.0 31.67275239" Properties=species:S:1:pos:R:3:forces:R:3 energy=-245.11816597 stress="0.014709840097549377 -5.90646616430767e-05 8.776370106423662e-05 -5.90646616430767e-05 0.014702927245460403 -9.901842776908408e-05 8.776370106423662e-05 -9.901842776908408e-05 0.01327441907708057" free_energy=-245.11816597 dataset=OC2020 index=56 pbc="T T T" +Cu 4.31011563 2.48844642 11.87728215 -0.00088423 0.00017979 0.16636275 +Cu 0.00000000 0.00000000 15.39647682 -0.00199032 0.00057956 0.09582129 +Cu 2.15505788 1.24422325 13.63687964 -0.00029756 0.00211384 -0.22910876 +Cu 4.31011563 2.48844642 17.15607432 -0.00519782 0.00290195 -0.13103362 +Cu 8.61866087 0.00204408 20.53634787 0.00386037 -0.00672189 -0.20773291 +Cu 2.15679572 1.24381265 19.08933731 0.00693198 -0.00322099 -0.06320270 +Cu 6.46517347 6.22111608 11.87728215 0.00015063 -0.00012891 0.16529998 +Cu 2.15505784 3.73266966 15.39647682 -0.00102236 0.00076916 0.09549658 +Cu 4.31011571 4.97689291 13.63687964 -0.00191577 -0.00084669 -0.22956704 +Cu 6.46517347 6.22111608 17.15607432 0.00094097 -0.00048486 -0.14280060 +Cu 2.17274896 3.71670952 20.54852952 0.01339043 -0.00754984 -0.20480050 +Cu 4.31378608 4.96899152 19.09239152 -0.01134764 0.00635782 -0.06013457 +Cu 8.62023131 2.48844642 11.87728215 0.00126617 0.00050575 0.16761654 +Cu 4.31011567 0.00000000 15.39647682 0.00016800 -0.00027364 0.09526583 +Cu 6.46517355 1.24422325 13.63687964 -0.00112106 0.00075218 -0.22525336 +Cu 8.62023131 2.48844642 17.15607432 0.00248872 -0.00017167 -0.13357187 +Cu 8.62390244 7.45009705 20.54002285 -0.00823773 0.01815495 -0.23073633 +Cu 6.47583441 1.23479654 19.09496240 -0.00523201 0.01178842 -0.05929052 +Cu 10.77528914 6.22111608 11.87728215 0.00001710 -0.00155151 0.16826588 +Cu 6.46517351 3.73266966 15.39647682 -0.00003955 -0.00018517 0.09349615 +Cu 8.62023139 4.97689291 13.63687964 0.00045748 -0.00040004 -0.22888124 +Cu 10.77528914 6.22111608 17.15607432 -0.00022205 -0.00177301 -0.12924835 +Cu 6.47109966 3.73339097 20.53569414 -0.00346822 -0.00184301 -0.20997829 +Cu 8.61981564 4.97679855 19.08369703 -0.00093964 0.00165608 -0.04474333 +H 4.48706790 3.97741843 25.27243598 -0.02726754 0.03410643 -0.16650447 +H 3.49950894 4.83439578 24.03625320 0.07628983 -0.11897099 0.05799200 +H 5.18231516 4.38153994 23.65302208 -0.09537824 -0.04723691 0.07302412 +H 4.45454153 2.17751138 23.66224519 -0.13930884 0.04407262 -0.04937013 +Pd 4.31011563 2.48844642 14.51667807 0.00149513 -0.00050079 0.07026953 +Pd 0.00000000 0.00000000 12.75708089 0.00111132 -0.00067452 -0.36328493 +Pd 2.15505788 1.24422325 10.99748340 -0.00032527 0.00039773 0.83668238 +Pd 4.32192612 2.47587210 19.77561745 0.00603220 -0.00266877 -0.09291780 +Pd 0.00000000 0.00000000 18.03587275 0.01489876 -0.02158143 -0.23677915 +Pd 2.15505788 1.24422325 16.27627557 0.00123560 0.00044754 0.16189650 +Pd 6.46517347 6.22111608 14.51667807 0.00109638 -0.00100783 0.06371660 +Pd 2.15505784 3.73266966 12.75708089 0.00052072 -0.00055116 -0.36274458 +Pd 4.31011571 4.97689291 10.99748340 -0.00055219 -0.00011817 0.83674589 +Pd 6.46458207 6.22021285 19.77558894 -0.00319010 0.00210922 -0.08834082 +Pd 2.15505784 3.73266966 18.03587275 0.00261913 0.00175900 -0.16868173 +Pd 4.31011571 4.97689291 16.27627557 -0.00014195 -0.00164021 0.16594996 +Pd 8.62023131 2.48844642 14.51667807 -0.00068773 -0.00010601 0.06865351 +Pd 4.31011567 0.00000000 12.75708089 0.00028961 0.00030087 -0.36330903 +Pd 6.46517355 1.24422325 10.99748340 -0.00086373 0.00050719 0.83950675 +Pd 8.62629818 2.49133304 19.77725208 -0.00920450 -0.00183965 -0.10605733 +Pd 4.31011567 0.00000000 18.03587275 0.00999914 0.00345963 -0.22653998 +Pd 6.46517355 1.24422325 16.27627557 0.00193009 -0.00133564 0.16828542 +Pd 10.77528914 6.22111608 14.51667807 0.00001848 0.00048314 0.06814070 +Pd 6.46517351 3.73266966 12.75708089 0.00008902 -0.00071367 -0.36329366 +Pd 8.62023139 4.97689291 10.99748340 -0.00079462 0.00026646 0.83578765 +Pd 10.77659864 6.21127602 19.77965224 0.01522409 -0.01166990 -0.10506486 +Pd 6.46517351 3.73266966 18.03587275 0.00425122 -0.01941541 -0.24667116 +Pd 8.62023139 4.97689291 16.27627557 0.00195761 -0.00148513 0.16093425 +C 4.26809614 4.06055237 24.18912016 -0.01657165 0.03170970 -0.02071119 +O 3.73380907 2.83384311 23.65863798 0.16747213 0.09128838 0.03514453 +36 +Lattice="8.93888298 0.0 0.17246113 3.47144395 9.66436437 0.31083269 0.0 0.0 39.70435231" Properties=species:S:1:pos:R:3:forces:R:3 energy=-148.0321599 stress="0.004000096610322477 0.0005821354761338932 -0.0005187214250979539 0.0005821354761338932 0.0038445227199260853 0.00011998161594944179 -0.0005187214250979539 0.00011998161594944179 0.002635345345316376" free_energy=-148.0321599 dataset=OC2020 index=57 pbc="T T T" +Ca 9.14643887 7.16397344 22.69033135 -0.22890800 0.07188538 -0.01623691 +Ca 6.78810658 3.49070443 17.63625874 -0.00576917 0.00255044 -0.03755156 +Ca 3.38767595 0.33264481 21.62076875 0.01175140 0.00470146 0.07935086 +Ca 4.35454293 6.18760107 16.87432262 0.26646825 -0.16908311 0.19129898 +Ca 5.90709170 5.57345440 23.52334472 -0.11897650 0.01359079 -0.07859156 +Ca 3.30070133 2.37694539 18.15675871 0.12702142 0.04158803 -0.06870897 +Ca 9.20570901 9.34441312 19.22952791 0.03562906 0.18852755 -0.28778759 +Ca 8.16728267 2.71441031 24.03369688 -0.02842085 -0.11677760 0.30852762 +Ca 3.86072500 8.88314412 23.95695136 -0.01454930 0.15279468 -0.07983402 +Ca 9.99402821 5.33221041 18.98023075 -0.12243777 0.03055354 -0.28753939 +Ca 3.43673730 7.77392656 20.35520490 0.08462108 0.05726282 0.04942280 +Ca 9.95646843 4.14978992 15.42650209 -0.41500554 0.12927426 0.25430310 +Ca 9.03366272 0.53543932 16.98524823 -0.41210475 -0.01554823 0.14234592 +Ca 2.39888607 4.27490942 21.90221968 0.04990895 0.03096134 -0.08187374 +Ca 10.12351452 7.75808754 15.74864524 -0.38522323 0.40140457 0.27475999 +Ca 9.07122242 1.71785981 20.53897648 -0.05536031 -0.06464903 -0.17318414 +Ca 6.69830992 6.52749174 19.63171688 -0.02858662 -0.04699696 0.07976914 +Ca 5.37744926 0.66852873 24.47328705 0.07971626 0.00116289 -0.07552794 +Ca 5.80964983 2.96429472 21.26246451 0.02064482 -0.03672612 -0.41759250 +Ca 6.86194193 9.00452245 16.47213326 0.35539432 -0.18099299 0.18290052 +H 9.01608443 0.92050693 26.14024734 0.00346021 0.05393048 -0.06289877 +H 7.60645630 5.32711777 25.80190425 -0.64111333 -0.15657635 -0.03605007 +H 6.50772678 1.71102275 26.90854349 -0.14186687 -0.07475967 -0.04656620 +H 7.05157769 3.97269837 27.51515622 -0.04406239 -0.02132361 0.32943113 +Pt 6.85185864 0.05247122 21.64820611 0.21752351 0.13176948 0.24355920 +Pt 7.90415074 6.09269895 16.85787486 0.34956453 0.02796153 0.12172096 +Pt 6.78629841 8.24093919 24.13645921 0.09095849 -0.05471134 -0.09758125 +Pt 4.11559215 4.89958214 19.50219634 -0.03201522 0.09610780 -0.33245110 +Pt 4.21522126 3.02988241 23.52128831 0.09843233 -0.07484581 -0.17127947 +Pt 5.65610111 9.43931525 19.24597527 -0.07575752 0.19405251 -0.26630814 +Pt 5.97321575 0.96806769 16.29082111 0.07868129 -0.55902766 0.67037068 +Pt 8.39236761 4.59220432 21.39198505 -0.06461552 -0.27519763 0.23900270 +C 6.45485714 2.40636149 26.04049102 0.31432898 0.26266316 0.70185597 +C 6.76918339 3.61768365 26.52888110 -0.02721336 -0.19176061 -1.25889715 +O 8.93145704 0.88108270 25.17308873 -0.12080374 0.03121948 -0.22359147 +O 6.83858550 4.73019869 25.57538031 0.77868511 0.11501452 0.23143236 +56 +Lattice="13.92854481 0.0 1.07458401 1.14832451 8.95264687 -0.25298777 0.0 0.0 31.07389896" Properties=species:S:1:pos:R:3:forces:R:3 energy=-338.77220885 stress="0.0071166104984771985 0.0023932017171024744 -5.902656347137231e-05 0.0023932017171024744 0.006507713815468004 0.0002771213511892983 -5.902656347137231e-05 0.0002771213511892983 0.004646809504861301" free_energy=-338.77220885 dataset=OC2020 index=58 pbc="T T T" +Sn 0.07134687 0.29054732 16.20560384 0.00174676 0.02101975 -0.03432896 +Sn 4.79850545 3.30520854 15.22561333 0.04319070 0.41649253 0.17690157 +Sn 3.39019333 6.16378645 17.43877950 0.04156877 -0.01505863 -0.01139887 +Sn 3.64252384 0.85527778 17.66537184 0.03910758 0.02228505 -0.02882413 +Sn 1.15677578 3.77292982 16.08262619 -0.07241508 -0.01122878 0.02602485 +Sn 6.61402243 7.17837085 18.65042355 0.02566749 -0.00070148 -0.01712154 +Sn 6.15679871 0.32099286 12.85477380 0.59713440 -0.48936744 -0.19915084 +Sn 3.92797140 3.30520854 11.27421446 0.06038186 0.39224119 1.06619536 +Sn 2.56967814 6.28942413 13.64505368 -0.12606879 0.47055359 -0.74875821 +Sn 2.59336927 0.81836217 13.63983409 -0.44352519 -0.51489068 -0.41707177 +Sn 7.32881435 3.80257776 12.59656676 -0.18445099 0.68829467 0.32339487 +Sn 5.97052108 6.78679335 14.96740598 0.19705929 -0.13698177 -0.36607022 +Sn 7.03788051 0.27069322 16.68546668 -0.00728635 -0.02549202 -0.01219946 +Sn 11.76277786 3.30520854 15.76290534 0.06778763 0.37205205 0.20943230 +Sn 10.36721911 6.13979210 17.96030944 0.02039577 0.00954400 -0.00785938 +Sn 10.63988854 0.82486062 18.22357188 -0.04711840 0.04902868 -0.05939039 +Sn 8.09159046 3.78012855 16.61243417 -0.03732658 0.00765910 0.03031792 +Sn 13.59000049 7.13893909 19.23991128 0.03552032 -0.04615220 -0.10083545 +Sn 13.12107112 0.32099286 13.39206581 0.68771209 -0.50056166 -0.14380166 +Sn 10.89224381 3.30520854 11.81150647 0.02585717 0.42727249 1.07156810 +Sn 9.53395054 6.28942413 14.18234569 -0.10360156 0.46323419 -0.81049317 +Sn 9.55764167 0.81836217 14.17712610 -0.39595092 -0.55843029 -0.39231879 +Sn 14.29308676 3.80257776 13.13385876 -0.17366402 0.61762174 0.34685559 +Sn 12.93479349 6.78679335 15.50469798 0.23221746 -0.14214784 -0.35064099 +H 7.13388026 0.39347698 22.11240214 -0.21895680 -0.00859321 -0.06150729 +H 4.85866821 3.34830121 19.91401181 -0.06777529 0.00996551 -0.08789741 +H 4.61916341 0.93924197 20.89971910 0.10562566 0.10650417 0.06905298 +H 6.28575604 3.04839363 22.38055265 -0.06577611 -0.06270366 -0.08871435 +Ir 5.96609672 0.79063224 19.16164080 -0.09408720 -0.00222892 0.14889661 +Ir 3.40883898 3.53817494 17.50347028 0.02865229 -0.03093978 -0.00802959 +Ir 1.22323037 6.53810879 16.01328326 -0.13680611 -0.22822865 0.07994404 +Ir 3.59095291 8.03021654 15.49164959 0.51957663 0.16437312 0.32720257 +Ir 1.21333679 1.88248640 17.94569736 -0.00004129 -0.04707806 -0.13689771 +Ir 5.77826593 5.12319273 17.10681372 0.06163045 0.01522207 -0.10131400 +Ir 4.81035094 0.56967751 15.22300338 -0.20476741 -0.07799675 -0.33716106 +Ir 2.58152363 3.55389310 13.64244404 -0.23176793 -0.36682278 -0.60541121 +Ir 7.31696872 6.53810879 12.59917639 0.14725320 -0.12408358 0.87844924 +Ir 2.72041885 8.03021654 11.54025072 -0.84141322 -0.00775322 1.17480464 +Ir 7.17807349 2.06178535 14.70136971 0.05507726 0.35510977 -0.43623144 +Ir 4.94924617 5.04600095 13.12081006 0.50443217 -0.42436648 -0.57315789 +Ir 12.88679469 0.71843389 19.62909586 -0.03851802 -0.01338955 -0.06392545 +Ir 10.32946492 3.51210358 18.01932928 -0.00185822 -0.04617115 -0.10335767 +Ir 8.18750277 6.53810879 16.55057526 -0.07059254 -0.26619770 0.11596856 +Ir 10.55522531 8.03021654 16.02894159 0.55201775 0.19033212 0.36347934 +Ir 8.18279213 1.83708663 18.43874891 0.04852571 0.00922269 -0.08354514 +Ir 12.75210336 5.11518754 17.63826871 0.06349073 -0.00308865 -0.10926419 +Ir 11.77462335 0.56967751 15.76029538 -0.17863000 -0.12415167 -0.34933763 +Ir 9.54579603 3.55389310 14.17973604 -0.23561849 -0.36280839 -0.61338250 +Ir 14.28124113 6.53810879 13.13646839 0.06163634 -0.11636265 0.92237231 +Ir 9.68469126 8.03021654 12.07754272 -0.84621949 0.00163624 1.21325532 +Ir 14.14234590 2.06178535 15.23866171 0.01632348 0.33800707 -0.29474636 +Ir 11.91351858 5.04600095 13.65810206 0.48247945 -0.37684117 -0.63655788 +C 5.61705933 1.31121782 21.26787825 -0.00052134 -0.18031365 0.18923002 +C 5.71468505 2.68554366 21.51695836 -0.01694332 0.07803566 -0.20648654 +O 6.17013723 0.45821231 22.26475527 0.02433523 0.29610575 -0.35254051 +O 5.20434902 3.67976302 20.78705396 0.09529703 -0.21068077 0.21638346 +105 +Lattice="16.56602192 0.0 -0.0 -0.0 11.06622354 -3.97590465 0.0 0.0 31.8072372" Properties=species:S:1:pos:R:3:forces:R:3 energy=-591.33134827 stress="0.01630756919106331 0.00011149636543242213 3.20416297014537e-05 0.00011149636543242213 0.013006866702120836 -0.0021812711935934896 3.20416297014537e-05 -0.0021812711935934896 0.008332958330982033" free_energy=-591.36554769 dataset=OC2020 index=59 pbc="T T T" +Al 4.15082933 6.62965147 16.03332152 -0.00373794 -0.00414856 -0.04655950 +Al 4.14150548 1.03758882 16.18425823 -0.00569389 -0.11185851 -0.25459627 +Al 12.38172591 9.96702352 15.84029516 0.00303483 -0.07577159 -0.09536871 +Al 12.42198697 4.45261279 16.05532226 -0.01426974 -0.04159428 0.02944067 +Al 6.80023223 9.20918873 16.12655533 -0.01030675 -0.05900230 -0.08860278 +Al 6.78509618 3.83168444 16.29210866 -0.02526998 -0.03426434 0.02770748 +Al 9.82254306 7.09000161 16.25857254 0.02713736 -0.00018216 -0.04834962 +Al 9.79995711 1.64063570 16.18425835 -0.11234578 0.06073622 -0.13635960 +Al 1.49462659 9.19587794 16.13023045 0.01316254 -0.06546858 -0.07785494 +Al 1.51506210 3.81531949 16.28579754 0.02370935 -0.03002767 0.03188198 +Al 15.06639123 7.00448006 16.36204307 -0.02653777 0.01340982 0.08290999 +Al 15.04907577 1.64063570 16.18425835 0.04452569 -0.00587203 -0.06815500 +Al 8.28301096 5.44364036 14.19630586 -0.03596884 -0.04986611 -0.06413212 +Al 8.32857116 0.03796467 18.31937429 0.02130886 0.01461388 -0.01660129 +Al 0.00000000 5.44364036 14.19630586 0.07340380 0.05528974 -0.22366528 +Al 16.50540237 0.01302163 18.32795294 -0.01488934 -0.01034215 -0.03429783 +Al 4.14150548 6.57070059 12.20835358 0.00863642 0.20035759 -0.48578813 +Al 4.14150548 1.03758882 12.20835358 -0.00328366 0.35363159 1.45419593 +Al 12.42451644 9.84969190 12.20835350 0.03234602 -0.04716703 -0.21438552 +Al 12.42451644 4.31658013 12.20835350 0.01235974 0.08597853 -0.19318217 +Al 6.76606481 9.24664491 12.20835342 0.10838458 -0.03038057 -0.35985719 +Al 6.76606481 3.71353314 12.20835342 -0.01918604 -0.05039734 -0.20643709 +Al 9.79995711 7.17374747 12.20835370 0.06554729 0.21020451 -0.73995330 +Al 9.79995711 1.64063570 12.20835370 -0.08503110 0.17149637 0.56809458 +Al 1.51694615 9.24664491 12.20835342 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0.26215972 18.23208712 -0.05550927 -0.02954993 -0.04294249 +Pt 5.82000331 10.68233171 14.27105303 0.06044174 -0.03880490 -0.03506749 +Pt 5.69210948 5.14369446 14.19630582 0.18862857 -0.20907975 0.12954267 +Pt 13.78994578 8.53393463 14.19630586 0.33279904 -0.06328321 -0.44016318 +Pt 13.78164935 3.14124593 17.84200662 0.04120255 -0.01633737 -0.14152693 +Pt 2.77607614 7.88645786 14.19630586 -0.27333727 0.01891706 -0.25057375 +Pt 2.79403487 2.38887929 17.91667403 0.04855907 -0.02506347 -0.19460985 +Pt 11.05908710 8.53393463 14.19630586 -0.31331457 -0.15538240 -0.52811787 +Pt 11.05725572 3.14004159 17.82032470 -0.03652990 -0.03556564 -0.16210035 +Pt 5.50693482 7.88645786 14.19630586 0.33175043 0.04829623 -0.26341091 +Pt 5.48954845 2.38971313 17.91370073 -0.03169789 0.00434285 -0.19285970 +Pt 12.40548987 7.43626031 16.41484654 0.01787048 -0.01187446 -0.09857941 +Pt 12.42451644 1.43413377 16.18425835 0.03982444 -0.53461026 0.06870235 +Pt 4.14404025 9.22273755 16.17751171 -0.00797762 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6.55299076 16.16782895 -0.05130393 -0.03490776 -0.15735029 +Pt 1.14324437 1.02053134 16.18425807 -0.26980637 -0.53574946 -0.22193415 +Pt 15.49260582 9.60790886 16.20671764 -0.04921090 -0.10408418 -0.04086807 +Pt 15.55521048 4.49472043 16.24913609 0.03393372 0.00227235 -0.05190047 +Pt 10.87391244 5.74358625 10.22040125 -0.30895677 -0.02821184 1.12225300 +Pt 10.87391244 0.21047448 14.19630590 -0.61059000 -0.28627849 -0.23046470 +Pt 5.69210948 10.67680623 10.22040117 -0.43097663 -0.23183057 -0.03011389 +Pt 5.69210948 5.14369446 10.22040117 0.31296131 0.02196987 1.03625608 +Pt 13.78994578 8.53393463 10.22040121 0.03827431 0.10930933 0.92368922 +Pt 13.78994578 3.00082286 14.19630586 0.17872323 0.07298445 -0.02921791 +Pt 2.77607614 7.88645786 10.22040121 -0.05791460 -0.05054534 0.78678692 +Pt 2.77607614 2.35334609 14.19630586 0.05439965 0.09738828 -0.07470358 +Pt 11.05908710 8.53393463 10.22040121 -0.03497653 0.10667057 0.91543478 +Pt 11.05908710 3.00082286 14.19630586 -0.23471330 0.13424447 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0.08370125 0.03739847 -0.07398154 +Pt 7.13976659 6.55364311 12.20835342 0.07239608 0.01766185 0.09589527 +Pt 7.13976659 1.02053134 12.20835342 0.15526739 0.73283237 0.36443142 +Pt 9.42625533 9.86674926 12.20835370 -0.19560198 0.41822474 0.13613965 +Pt 9.42625533 4.33363749 12.20835370 -0.32202455 -0.67381312 -0.54120177 +Pt 1.14324437 6.55364311 12.20835342 -0.06893250 0.06869654 0.10420709 +Pt 1.14324437 1.02053134 12.20835342 -0.18513904 0.75251396 0.40222635 +Pt 15.42277755 9.86674926 12.20835370 0.20470148 0.44023699 0.11286320 +Pt 15.42277755 4.33363749 12.20835370 0.30761655 -0.66488250 -0.60493215 +C 13.38647618 8.72866054 19.12979498 0.01237184 -0.09764860 -0.01566340 +C 13.18791203 7.40809688 18.36709409 -0.05567255 0.04055290 0.10255374 +O 14.46591369 9.57540791 18.63482928 -0.02258623 -0.08933389 -0.08543925 +O 14.57322689 6.80535067 18.33383931 -0.03519801 0.08529588 -0.15567226 +35 +Lattice="11.55661501 0.0 2.75734366 6.49975196 7.15569597 1.46203513 0.0 0.0 37.77349168" Properties=species:S:1:pos:R:3:forces:R:3 energy=-157.04709095 stress="0.005989414828190708 0.00010038964987498589 0.0003020479351136466 0.00010038964987498589 0.003078068176739182 3.846673281827482e-06 0.0003020479351136466 3.846673281827482e-06 0.0034175308445494454" free_energy=-157.04709095 dataset=OC2020 index=60 pbc="T T T" +Ca 5.97713310 5.50129155 19.01398045 0.11399028 0.12602403 -0.20860097 +Ca 13.01965637 3.71236756 18.35563618 0.50718921 -0.76736873 0.71317972 +Ca 8.62246422 1.88964793 24.42353293 0.00574280 -0.07484886 -0.03943696 +Ca 4.02900510 0.16223451 21.03328918 -0.02341221 -0.01141709 0.09783069 +Ca 12.07923387 1.65440442 22.38867921 0.05272342 -0.04613820 -0.10309741 +Ca 14.06489409 7.02117640 20.43502641 0.09718350 -0.01587997 0.06147767 +Ca 9.55080234 5.23225241 17.01933849 -0.86499282 0.44956830 0.75598197 +Ca 5.20756363 3.69825316 22.79670812 0.10714436 0.00624605 -0.05906288 +As 10.02400496 3.84522164 21.43809679 -0.21220619 -0.16286670 0.06316514 +As 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Properties=species:S:1:pos:R:3:forces:R:3 energy=-116.73576348 stress="0.004729298600185891 0.0006756363536621144 -0.00036689047410171777 0.0006756363536621144 0.006352958917174583 0.0007383290672468663 -0.00036689047410171777 0.0007383290672468663 0.0030886524093261818" free_energy=-116.73576348 dataset=OC2020 index=61 pbc="T T T" +Ag 7.46265637 3.58026266 20.90228471 -0.02135029 0.03086724 0.03945326 +Ag 8.71936751 7.12478953 18.97688247 -0.12922572 0.03278572 -0.08493780 +Ag 2.86043930 3.70916229 22.37590854 -0.08538702 0.14021206 0.02553558 +Ag 1.71083670 0.11348147 15.63487743 0.25554173 -0.12493545 -0.26021183 +Ag 4.94005283 4.20652271 19.69290046 -0.25064600 -0.19847429 -0.10838454 +Ag 3.78112512 0.58738721 13.24319495 0.06614357 -0.42924742 0.51184110 +Ag 7.48497555 5.47839427 15.77815062 -0.24582056 -0.47798452 0.07264698 +Ag 6.13215226 1.91481851 17.87944180 0.05355370 -0.01554233 0.01724727 +Ag 3.05385966 1.82342173 18.82493129 0.03509236 -0.04405439 0.08141987 +Ag 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free_energy=-790.78712822 dataset=OC2020 index=62 pbc="T T T" +Ta 0.00000000 3.46776015 16.08102566 -0.02187907 0.00138070 -0.80369535 +Ta 0.00000000 1.18635806 14.24629578 -0.00186710 0.36979020 0.04230479 +Ta 0.00000000 8.12187836 12.54562810 0.00295076 0.85299627 1.50164242 +Ta 0.00000000 12.68468254 12.54562810 0.01227365 -0.86752905 1.50869172 +Ta 0.00000000 10.40328045 15.58215697 -0.09383515 -0.05327925 -1.01048238 +Ta 0.00000000 5.74916224 14.24629578 0.03056153 -0.38339636 0.04757691 +Ta 0.01157129 3.49134841 20.87143307 -0.01592730 -0.07591952 -0.17820347 +Ta 0.00000000 1.18635806 19.11755454 0.08892246 0.19170232 0.07028897 +Ta 0.00000000 8.12187836 17.41688686 0.00081030 -0.12751090 0.17313313 +Ta 0.00000000 12.68468254 17.41688686 -0.08553918 0.10155607 0.21958580 +Ta 8.65159943 10.42027386 20.31554810 -0.03181987 -0.04851894 -0.02696186 +Ta 0.00000000 5.74916224 19.11755454 -0.02222948 -0.07335685 0.08550609 +Ta 2.88456581 3.46776015 16.08102566 0.02424218 0.00120940 -0.80308113 +Ta 2.88456581 1.18635806 14.24629578 0.00240806 0.36857497 0.04152128 +Ta 2.88456581 8.12187836 12.54562810 -0.00244063 0.85329870 1.50212354 +Ta 2.88456581 12.68468254 12.54562810 -0.01139216 -0.86689103 1.50754934 +Ta 2.88456581 10.40328045 15.58215697 0.09282778 -0.05324266 -1.01037053 +Ta 2.88456581 5.74916224 14.24629578 -0.02876934 -0.38189108 0.04695405 +Ta 2.87345862 3.49030031 20.87213312 0.02397886 -0.07692334 -0.17430922 +Ta 2.88456581 1.18635806 19.11755454 -0.09111569 0.18998259 0.07090851 +Ta 2.88456581 8.12187836 17.41688686 -0.00219752 -0.12576565 0.17184551 +Ta 2.88456581 12.68468254 17.41688686 0.08332449 0.10017897 0.21887607 +Ta 2.88555960 10.41996440 20.31547718 0.03430987 -0.04551455 -0.03032596 +Ta 2.88456581 5.74916224 19.11755454 0.01552962 -0.07544465 0.07812744 +Ta 5.76913171 3.46776015 16.08102566 -0.00069104 0.03624031 -0.70139937 +Ta 5.76913171 1.18635806 14.24629578 -0.00087337 0.38461098 0.04443483 +Ta 5.76913171 8.12187836 12.54562810 0.00027935 0.81498848 1.52881297 +Ta 5.76913171 12.68468254 12.54562810 -0.00105289 -0.84771410 1.50854088 +Ta 5.76913171 10.40328045 15.58215697 0.00015472 0.04563383 -0.87122651 +Ta 5.76913171 5.74916224 14.24629578 -0.00072970 -0.39203668 0.03448002 +Ta 5.76972492 3.46492671 21.05308256 0.00213350 -0.11433620 -0.08463911 +Ta 5.76913171 1.18635806 19.11755454 -0.00149276 0.38530060 0.01141242 +Ta 5.76913171 8.12187836 17.41688686 -0.00094555 0.00498549 0.11096261 +Ta 5.76913171 12.68468254 17.41688686 0.00018952 0.03037755 0.07845726 +Ta 5.76918813 10.38196052 20.33043189 -0.00083765 -0.00926272 -0.04749177 +Ta 5.76913171 5.74916224 19.11755454 0.00015576 -0.58287406 0.14077971 +H 5.77287089 3.55319217 23.72726962 0.01244292 0.03529280 -0.02697980 +H 5.76952614 7.77227321 27.00163464 0.00144023 0.03701709 -0.38700326 +H 4.86877151 8.65266330 25.66815763 0.19051718 -0.07599028 0.22418481 +H 6.67114199 8.65710231 25.67240805 -0.18376141 -0.06623579 0.22888101 +Ir 1.44228295 3.46776015 13.59749598 -0.00039008 -0.00318052 0.68651676 +Ir 1.44228295 10.40328045 13.19442790 -0.00005857 0.02118298 -0.18337459 +Ir 1.44228295 1.13691224 16.69220356 0.00003311 -0.02213934 -0.14821978 +Ir 1.44228295 5.79860806 16.69220356 -0.00049597 -0.00910897 -0.21331320 +Ir 1.44228295 12.73412836 14.97097908 -0.00096568 0.32097386 -0.81746571 +Ir 1.44228295 8.07243254 14.97097908 -0.00038407 -0.26037690 -0.80065766 +Ir 1.44228295 3.46776015 18.46875474 -0.00078403 0.05556999 -0.10794353 +Ir 1.44228295 10.40328045 18.06568666 0.00148730 0.01450587 -0.10722269 +Ir 1.44124148 1.25554029 21.38107562 0.00376937 -0.08701537 0.00477605 +Ir 1.44136254 5.67940062 21.39448839 0.00541930 0.20479608 -0.00105560 +Ir 1.44166551 12.66241661 19.84974401 0.00298144 0.13426511 -0.04453233 +Ir 1.44125342 8.15841399 19.85052726 0.00762631 -0.03563586 -0.03898957 +Ir 4.32684876 3.46776015 13.59749598 0.02240635 0.00563937 0.65809461 +Ir 4.32684876 10.40328045 13.19442790 -0.01000904 0.03089309 -0.18927615 +Ir 4.32684876 1.13691224 16.69220356 0.04549177 -0.06075926 -0.11713778 +Ir 4.32684876 5.79860806 16.69220356 0.03759707 0.03693499 -0.14531402 +Ir 4.32684876 12.73412836 14.97097908 0.00516444 0.33092827 -0.84082518 +Ir 4.32684876 8.07243254 14.97097908 -0.01042517 -0.33049965 -0.83190501 +Ir 4.32684876 3.46776015 18.46875474 0.14087115 0.01160196 -0.02516454 +Ir 4.32684876 10.40328045 18.06568666 -0.04372090 -0.07210241 -0.22282828 +Ir 4.31265843 1.15178768 21.33996507 0.00591573 0.11317429 -0.06623963 +Ir 4.31344072 5.88431805 21.34279800 0.02477922 -0.05927493 -0.06397699 +Ir 4.33276650 12.62215896 19.86275134 -0.01515150 0.15383456 0.03260760 +Ir 4.31520720 8.17292337 19.84466295 -0.02002223 -0.11095251 0.07689702 +Ir 7.21141457 3.46776015 13.59749598 -0.02176566 0.00507879 0.65747076 +Ir 7.21141457 10.40328045 13.19442790 0.01036555 0.03173964 -0.19016829 +Ir 7.21141457 1.13691224 16.69220356 -0.04547331 -0.06182039 -0.11626954 +Ir 7.21141457 5.79860806 16.69220356 -0.03714307 0.03756913 -0.14503752 +Ir 7.21141457 12.73412836 14.97097908 -0.00542900 0.33114921 -0.84170529 +Ir 7.21141457 8.07243254 14.97097908 0.00899209 -0.33034801 -0.83278208 +Ir 7.21141457 3.46776015 18.46875474 -0.14728286 0.01693580 -0.01895397 +Ir 7.21141457 10.40328045 18.06568666 0.04400965 -0.07413656 -0.21359348 +Ir 7.22565968 1.15279527 21.34045132 -0.01112006 0.09807491 -0.07501417 +Ir 7.22142136 5.88658846 21.34519106 -0.02974270 -0.05763128 -0.07270127 +Ir 7.20462566 12.62241572 19.86459268 0.01365939 0.15127755 0.02121530 +Ir 7.22232896 8.17091318 19.84513590 0.02225098 -0.10368456 0.07253593 +C 5.77093427 8.07679318 25.94085913 -0.00313953 0.05106936 -0.19234462 +N 5.77985312 6.84055402 25.04097818 -0.00964514 0.26416618 -1.00999355 +N 5.77330729 6.97054468 23.85216811 0.00556710 -0.08618940 1.04024089 +O 5.79119526 4.09714502 22.91792579 -0.01529463 -0.11798870 0.38223875 +103 +Lattice="10.16107136 0.0 0.0 -0.0 12.08495304 -0.82270797 0.0 0.0 36.33877331" Properties=species:S:1:pos:R:3:forces:R:3 energy=-749.65756155 stress="0.004501960749120426 0.00030517108017458347 0.000512865828481324 0.00030517108017458347 0.0048059215195358825 0.0007512436421641236 0.000512865828481324 0.0007512436421641236 0.0023904200262812873" free_energy=-749.65756155 dataset=OC2020 index=63 pbc="T T T" +Hf 0.00000000 8.97639664 12.16450648 0.00686793 0.08824432 0.22625670 +Hf 0.00000000 2.93392012 18.63232244 0.02443206 -0.09685773 0.23159177 +Hf 2.46182213 9.35369335 22.41540816 0.02315207 -0.14830083 -0.04621381 +Hf 2.54026784 3.27504451 16.89542783 0.01890074 -0.08615404 -0.31822979 +Hf 2.54026784 6.83923482 20.22522800 0.05466936 0.59636057 0.50436109 +Hf 2.54026784 0.79675830 14.58012001 -0.00977557 0.60515410 -0.68670583 +Hf 0.00000000 5.12951995 20.68353441 -0.02746590 0.43739565 -0.37880954 +Hf 0.00000000 11.17199647 14.21571808 0.00422187 -0.08076368 -0.21283310 +Hf 2.54026784 5.95515838 15.39841446 -0.02831579 -0.07565488 -0.05374506 +Hf 2.52179339 12.01558106 20.96616083 0.00775208 -0.20126601 -0.11067303 +Hf 0.00000000 6.29628277 13.66151985 -0.00613220 -0.22340100 -0.39691157 +Hf 0.00000000 0.25380625 20.12933581 -0.04205797 -0.01036111 0.27153754 +Hf 10.14717355 3.87652374 23.25031722 0.01067617 0.18366980 0.18701086 +Hf 0.00000000 9.86047308 16.99132002 0.00785864 -0.08750438 -0.09787054 +Hf 2.53121463 2.40672372 23.47103941 -0.04801754 -0.00248909 0.41439527 +Hf 2.54026784 8.15075821 17.44962606 -0.01004237 0.07383422 -0.00748777 +Hf 5.08053568 8.97639664 12.16450648 0.00373951 0.09007774 0.23927640 +Hf 5.08053568 2.93392012 18.63232244 0.01326885 -0.11639574 0.21232522 +Hf 7.64979570 9.33189234 22.39591430 0.08086484 -0.17297928 -0.05063551 +Hf 7.62080352 3.27504451 16.89542783 0.02831467 -0.09976700 -0.29192510 +Hf 7.62080352 6.83923482 20.22522800 0.15337855 0.50284929 0.17217406 +Hf 7.62080352 0.79675830 14.58012001 -0.00716690 0.61215185 -0.69528274 +Hf 5.08053568 5.12951995 20.68353441 0.01068636 0.45113258 -0.36381061 +Hf 5.08053568 11.17199647 14.21571808 0.00747424 -0.07881239 -0.23689368 +Hf 7.62080352 5.95515838 15.39841446 0.00220022 -0.07508450 -0.07053204 +Hf 7.60200848 12.00070219 20.98061036 0.04833202 -0.12445839 -0.14301384 +Hf 5.08053568 6.29628277 13.66151985 0.00662489 -0.22427575 -0.39811738 +Hf 5.08053568 0.25380625 20.12933581 0.01491900 -0.04331716 0.20146890 +Hf 5.05772357 3.92837459 23.28927575 0.17242410 0.04151053 0.08696877 +Hf 5.08053568 9.86047308 16.99132002 -0.00480902 -0.08765233 -0.08288782 +Hf 7.59378615 2.40598061 23.48069397 0.02271627 -0.08297729 0.46281378 +Hf 7.62080352 8.15075821 17.44962606 0.00271156 0.04837885 -0.01913733 +Al 2.54026784 10.07250708 13.19192087 0.00265935 -0.26471793 -0.15707944 +Al 2.54026784 4.03003056 19.65973683 0.02204916 -0.01579150 0.56009870 +Al 1.33145710 6.47464822 23.05837888 -0.13330161 0.02870191 -0.10763020 +Al 1.27809441 0.50100276 17.38071650 0.03947374 0.02566484 -0.09236121 +Al 3.86707188 6.71271938 23.46815805 0.03960848 0.19792429 0.01524005 +Al 3.80244127 0.50100276 17.38071650 -0.04295637 0.04057207 -0.10064421 +Al 10.15503650 8.07394021 21.45719102 -0.00358891 -0.05448512 0.11677195 +Al 0.00000000 2.01706616 15.75793507 0.00379307 0.11287611 0.06272183 +Al 0.00000000 7.05126882 16.42582885 0.01028617 -0.06332016 -0.02280618 +Al 10.14005003 0.99422546 22.98741772 0.03715867 -0.16093664 0.00698521 +Al 3.81836225 3.52224102 14.14680852 -0.21149983 0.23373423 -0.02416560 +Al 3.81836225 9.56471754 19.79191651 -0.08260568 -0.19852873 0.05342015 +Al 1.26217343 3.52224102 14.14680852 0.20561658 0.23189401 -0.02920320 +Al 1.26217343 9.56471754 19.79191651 0.06656307 -0.27519425 -0.10798379 +Al 2.54026784 5.03830442 12.52402673 0.00465252 1.35112962 -0.39128592 +Al 2.54026784 11.08078094 18.16913508 -0.00527997 -0.08178668 -0.11635496 +Al 7.62080352 10.07250708 13.19192087 -0.00861150 -0.27294195 -0.16638532 +Al 7.62080352 4.03003056 19.65973683 0.00120601 -0.10752247 0.24594375 +Al 6.46273941 6.46649305 23.02365020 -0.20014093 0.11008305 0.02867875 +Al 6.35863009 0.50100276 17.38071650 0.03860657 0.03034641 -0.09490887 +Al 8.90221531 6.53501969 23.17954543 0.13347155 -0.03470965 -0.09345197 +Al 8.88297695 0.50100276 17.38071650 -0.04050081 0.03265059 -0.08511060 +Al 5.07328840 8.07658621 21.46396104 -0.02933932 -0.05272882 0.16597913 +Al 5.08053568 2.01706616 15.75793507 0.00015952 0.10305626 0.06829670 +Al 5.08053568 7.05126882 16.42582885 0.00718041 -0.06362570 -0.01534457 +Al 5.06175131 1.02813862 22.97664208 0.02205148 -0.11574628 0.06047845 +Al 8.89889793 3.52224102 14.14680852 -0.20787853 0.22516004 -0.02315201 +Al 8.89889793 9.56471754 19.79191651 -0.01823375 -0.24369612 -0.03929664 +Al 6.34270911 3.52224102 14.14680852 0.21540426 0.22852359 -0.03045557 +Al 6.34270911 9.56471754 19.79191651 0.12360260 -0.37912819 -0.15224747 +Al 7.62080352 5.03830442 12.52402673 -0.00487217 1.36116358 -0.38336879 +Al 7.62080352 11.08078094 18.16913508 0.01915648 -0.04573324 -0.12564871 +Fe 0.03952413 10.67967301 21.59290909 -0.00861412 -0.02202138 0.00486660 +Fe 0.00000000 4.54191811 16.13999086 -0.00110420 0.12281799 0.17287190 +Fe 0.00000000 7.50688158 18.90997083 -0.00599420 -0.07364223 -0.16765681 +Fe 0.00000000 1.46440506 13.26486248 0.00310947 -1.39280102 -0.00019078 +Fe 1.26683614 11.57428196 11.58443363 -0.66926943 0.06913556 0.96651707 +Fe 1.26683614 5.53180544 18.05224959 0.02266855 -0.00012140 0.07672686 +Fe 3.81369954 11.57428196 11.58443363 0.66635985 0.07188139 0.96538507 +Fe 3.81369954 5.53180544 18.05224959 0.02183054 -0.00206658 0.09133028 +Fe 2.54026784 7.56315637 12.90608252 0.00224057 -0.42492066 0.39749464 +Fe 2.54026784 1.52067985 19.37389884 0.00005924 -0.04010943 0.04141824 +Fe 2.67674932 4.60166926 22.29080872 -0.05949012 0.04204227 -0.13757750 +Fe 2.54026784 10.52811984 15.67606249 -0.00711180 -0.05652287 -0.01237193 +Fe 3.80710398 8.55304370 14.81834161 0.00513374 -0.00532668 -0.23188826 +Fe 3.80710398 2.51056718 21.28615793 0.25426522 0.10325257 -0.46527056 +Fe 1.27343170 8.55304370 14.81834161 0.00561827 -0.00848629 -0.22520569 +Fe 1.27343170 2.51056718 21.28615793 -0.19885979 0.17661380 -0.32381596 +Fe 5.15249923 10.72124416 21.56093899 -0.04249385 -0.02047509 0.18081614 +Fe 5.08053568 4.54191811 16.13999086 0.01183690 0.12473806 0.16791731 +Fe 5.08053568 7.50688158 18.90997083 -0.06804735 -0.00512261 0.04742512 +Fe 5.08053568 1.46440506 13.26486248 0.00148086 -1.39794238 -0.00059624 +Fe 6.34737182 11.57428196 11.58443363 -0.67499262 0.07734824 0.96852022 +Fe 6.34737182 5.53180544 18.05224959 -0.02841809 -0.03222604 0.06083961 +Fe 8.89423522 11.57428196 11.58443363 0.66933851 0.07366197 0.96925221 +Fe 8.89423522 5.53180544 18.05224959 0.02948546 0.03417082 0.06475305 +Fe 7.62080352 7.56315637 12.90608252 0.00241646 -0.42073440 0.40649831 +Fe 7.62080352 1.52067985 19.37389884 -0.00098021 -0.04568049 0.04151298 +Fe 7.67595497 4.53903319 22.16878103 -0.02238285 0.13456428 0.03262546 +Fe 7.62080352 10.52811984 15.67606249 0.01207064 -0.05845338 -0.00816811 +Fe 8.88763966 8.55304370 14.81834161 -0.00126022 -0.01589609 -0.21692271 +Fe 8.88763966 2.51056718 21.28615793 0.24308288 -0.09500423 -0.56627111 +Fe 6.35396738 8.55304370 14.81834161 -0.00810597 -0.00723643 -0.23796985 +Fe 6.35396738 2.51056718 21.28615793 -0.23269594 0.06793286 -0.41290276 +H 3.24630023 8.07750309 25.78000263 0.08967792 -0.15218114 -0.17593269 +H 4.95998808 7.64397994 25.59749849 -0.17301263 0.09423361 -0.10362625 +H 4.79438172 10.12111204 25.78172521 0.07394611 0.06407801 0.28652259 +H 3.56983992 10.22461060 24.57089169 -0.17238505 0.12178451 -0.11419541 +H 5.21209473 9.79101251 24.10048818 0.16511843 -0.01385549 -0.17411509 +C 4.10859384 8.13807397 25.08753810 -0.13227309 -0.15515193 0.12929494 +C 4.44823131 9.61868422 24.87329651 -0.31854108 -0.42745184 -0.07210461 +36 +Lattice="9.99557492 0.0 -0.0 -0.0 9.99557492 -0.0 0.0 0.0 30.68960808" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.01578159 stress="0.002049982865409691 -0.0 -0.0 -0.0 0.0020966503982080826 -1.1443869397398214e-05 -0.0 -1.1443869397398214e-05 0.0008528684617290853" free_energy=-72.01578159 dataset=OC2020 index=64 pbc="T T T" +Na 0.10428953 9.96353111 20.36150169 0.01800774 0.02386648 -0.04253088 +Na 2.49889373 2.69490356 20.34507232 -0.00000000 0.01567715 -0.03109096 +Na 2.49889373 0.00000000 12.78642624 -0.00000000 -0.00338887 -0.16697639 +Na 2.49889373 2.49889373 15.34389379 0.00000000 -0.01081518 -0.00704598 +Na 0.00000000 0.00000000 15.34389379 0.01223417 -0.00385618 -0.00706409 +Na 0.00000000 2.49889373 17.90136102 -0.01305214 0.05857623 0.00223312 +Na 9.67379107 5.10871725 20.72925588 -0.00851630 -0.03528850 -0.10181089 +Na 2.49889353 7.30252634 20.39281614 0.00000000 -0.00284622 -0.06336383 +Na 2.49889373 4.99778746 12.78642624 -0.00000000 0.00046646 -0.19493730 +Na 2.49889373 7.49668119 15.34389379 0.00000000 0.01313742 -0.00033012 +Na 0.00000000 4.99778746 15.34389379 -0.01610809 0.00355287 -0.00376995 +Na 0.00000000 7.49668119 17.90136102 -0.01368512 -0.04559643 -0.02651339 +Na 4.89349753 9.96353101 20.36150200 -0.01800774 0.02386648 -0.04253088 +Na 7.49668099 2.41649401 20.42874447 0.00000000 0.00216012 -0.04538213 +Na 7.49668119 0.00000000 12.78642624 -0.00000000 -0.00163760 -0.19985127 +Na 7.49668119 2.49889373 15.34389379 -0.00000000 0.01344473 0.00677706 +Na 4.99778746 0.00000000 15.34389379 -0.01223417 -0.00385618 -0.00706409 +Na 4.99778746 2.49889373 17.90136102 0.01305214 0.05857623 0.00223312 +Na 5.31957170 5.10871755 20.72925649 0.00851630 -0.03528850 -0.10181089 +Na 7.49668119 7.54416217 20.52519638 0.00000000 0.04878912 -0.10636243 +Na 7.49668119 4.99778746 12.78642624 0.00000000 0.00007329 -0.20933347 +Na 7.49668119 7.49668119 15.34389379 0.00000000 -0.01846125 0.01647655 +Na 4.99778746 4.99778746 15.34389379 0.01610809 0.00355287 -0.00376995 +Na 4.99778746 7.49668119 17.90136102 0.01368512 -0.04559643 -0.02651339 +In 0.00000000 2.49889373 12.78642624 -0.00074348 0.01203052 0.25629792 +In 2.49889373 0.00000000 17.90136102 -0.00000000 -0.03577770 0.05193952 +In 0.00000000 7.49668119 12.78642624 0.00507011 -0.01017209 0.26445382 +In 2.49889373 4.99778746 17.90136102 -0.00000000 0.02295785 0.14451397 +In 4.99778746 2.49889373 12.78642624 0.00074348 0.01203052 0.25629792 +In 7.49668119 0.00000000 17.90136102 0.00000000 -0.03392314 0.17895002 +In 4.99778746 7.49668119 12.78642624 -0.00507011 -0.01017209 0.26445382 +In 7.49668119 4.99778746 17.90136102 0.00000000 -0.00643503 -0.19444722 +H 7.49668249 5.97269686 23.10111544 0.00000000 -0.09567319 -0.06570751 +H 7.49668229 3.84757826 23.08792412 -0.00000000 0.02849924 -0.10048701 +C 7.49668139 5.60676346 22.04448144 0.00000000 -0.36057539 0.25824400 +O 7.49668139 4.11664025 22.14685553 0.00000000 0.41810242 0.04582323 +133 +Lattice="11.78078834 0.0 -0.0 0.0 14.39252365 -1.01770511 0.0 0.0 34.09312109" Properties=species:S:1:pos:R:3:forces:R:3 energy=-558.20067266 stress="0.012675839153026294 0.00012893912401296226 -0.00020962480393222827 0.00012893912401296226 0.010193401468962441 -0.0002361970553602526 -0.00020962480393222827 -0.0002361970553602526 0.004409827848113361" free_energy=-558.20067266 dataset=OC2020 index=65 pbc="T T T" +Sc 0.00000000 0.17990655 17.46000324 0.01245434 0.01606909 -0.02601076 +Sc 2.93292751 0.58359337 22.40703360 -0.03616838 -0.00578220 -0.08663694 +Sc 5.89039417 5.21728982 20.51311857 -0.07286279 0.09064983 -0.45687243 +Sc 2.94519709 2.69859818 18.98656090 0.05075303 -0.03306727 -0.10608687 +Sc 0.00000000 4.49766364 10.33606749 -0.00280211 0.03357705 1.12118771 +Sc 2.94519709 4.85747673 15.42459303 0.01502999 -0.03826534 0.24445554 +Sc 0.00000000 2.33878509 13.89803537 -0.01521282 0.16097000 0.62412747 +Sc 2.94519709 7.01635528 11.86262515 -0.00086302 0.13866811 0.36760186 +Sc 0.00000000 7.37616837 16.95115069 0.00559270 -0.02573961 -0.09366220 +Sc 2.94121777 7.79623735 21.89059541 0.00800619 -0.02651643 -0.10050576 +Sc 5.89039417 12.41355165 20.00426601 0.00224078 -0.10104123 -0.35737696 +Sc 2.94519709 9.89486001 18.47770835 -0.01038207 -0.07725375 -0.13377709 +Sc 0.00000000 11.69392547 9.82721494 -0.00310213 0.03332040 1.12905434 +Sc 2.94519709 12.05373856 14.91574047 -0.01094627 -0.01007149 0.20733486 +Sc 0.00000000 9.53504692 13.38918281 -0.00041627 0.13533830 0.62525507 +Sc 2.94519709 14.21261710 11.35377260 0.01685292 0.15664507 0.35876484 +Sc 5.89039417 0.17990655 17.46000324 -0.00834495 -0.01861269 -0.08630690 +Sc 8.81461108 0.59594561 22.41230681 -0.04187213 0.11617426 -0.10574831 +Sc 0.00000000 5.21728982 20.51311857 0.04075000 -0.06657456 -0.46662002 +Sc 8.83559126 2.69859818 18.98656090 0.05916171 -0.08034678 -0.27952159 +Sc 5.89039417 4.49766364 10.33606749 -0.01255556 0.03689969 1.14565815 +Sc 8.83559126 4.85747673 15.42459303 -0.00031958 0.00477297 0.22662060 +Sc 5.89039417 2.33878509 13.89803537 -0.00378998 0.14713387 0.60777143 +Sc 8.83559126 7.01635528 11.86262515 0.00535677 0.13962694 0.36433351 +Sc 5.89039417 7.37616837 16.95115069 -0.01651012 -0.00533880 -0.03135450 +Sc 8.81358757 7.75781708 21.90990049 -0.02518172 0.03521324 -0.09270410 +Sc 0.00000000 12.41355165 20.00426601 -0.02838152 -0.06755067 -0.33218923 +Sc 8.83559126 9.89486001 18.47770835 0.00631554 -0.05373916 -0.17166290 +Sc 5.89039417 11.69392547 9.82721494 0.00117053 0.02937219 1.13598646 +Sc 8.83559126 12.05373856 14.91574047 0.00804636 -0.01375431 0.21411987 +Sc 5.89039417 9.53504692 13.38918281 0.01361079 0.18498313 0.62686333 +Sc 8.83559126 14.21261710 11.35377260 -0.00409387 0.13757281 0.37369300 +Ga 1.41970033 2.94914079 21.70700286 0.11357827 0.02261094 -0.00502408 +Ga 4.41779563 0.35981309 20.00426601 0.19121519 0.11725658 0.06688669 +Ga 1.47259854 5.03738328 17.96885580 -0.01013712 -0.01671965 0.07199520 +Ga 4.40521151 5.60135417 23.17424735 0.05451400 -0.05667439 -0.13047014 +Ga 4.42186872 3.02129137 21.80492364 -0.03806577 -0.01796659 0.00424264 +Ga 1.47259854 0.35981309 20.00426601 -0.19661386 0.08084034 0.02597687 +Ga 4.41779563 5.03738328 17.96885580 0.03524682 -0.04197294 0.04822920 +Ga 1.50803280 5.55478069 23.01432455 0.07730992 -0.04568019 -0.08735414 +Ga 5.84047072 0.72034020 22.65578386 0.06753651 -0.05322842 -0.11236261 +Ga 2.94519709 5.21728982 20.51311857 0.04799901 -0.04310121 0.05238903 +Ga 5.89039417 2.69859818 18.98656090 -0.05573802 -0.01547901 0.16557432 +Ga 2.94519709 0.17990655 17.46000324 -0.00602319 0.07210182 -0.05842941 +Ga 1.47259854 0.00000000 14.91574048 -0.02850437 0.03258198 -0.09005965 +Ga 4.41779563 4.67757019 12.88033026 -0.10241580 -0.07263258 -0.22744234 +Ga 1.47259854 2.15887855 11.35377260 0.24385620 0.17035551 -0.37883785 +Ga 4.41779563 2.51869164 16.44229814 -0.02669178 -0.00456220 -0.05223333 +Ga 4.41779563 0.00000000 14.91574048 0.05060007 0.01948263 -0.08397742 +Ga 1.47259854 4.67757019 12.88033026 0.10683923 -0.07153282 -0.23459747 +Ga 4.41779563 2.15887855 11.35377260 -0.23779422 0.12777111 -0.39492110 +Ga 1.47259854 2.51869164 16.44229814 -0.00223509 -0.01770058 -0.04780745 +Ga 0.00000000 4.85747673 15.42459303 0.00527558 -0.00527733 -0.00293629 +Ga 2.94519709 2.33878509 13.89803537 -0.00310465 0.01405474 -0.08948027 +Ga 0.00000000 7.01635528 11.86262515 0.00381764 0.02329971 -0.37511734 +Ga 2.94519709 4.49766364 10.33606749 0.00381179 -0.43476793 0.17414034 +Ga 1.44401317 10.16957558 21.20820997 0.04571033 0.00571364 0.02218669 +Ga 4.41779563 7.55607492 19.49541346 0.15818248 0.05696643 -0.00321671 +Ga 1.47259854 12.23364510 17.46000324 0.00688109 -0.03734829 0.05844216 +Ga 4.36088405 12.71170875 22.52512702 -0.07577302 -0.00348011 -0.10762609 +Ga 4.44052795 10.16946950 21.20971756 -0.07326684 -0.00078900 0.00879208 +Ga 1.47259854 7.55607492 19.49541346 -0.14093691 0.10350367 0.01231887 +Ga 4.41779563 12.23364510 17.46000324 -0.01123634 -0.02415658 0.07953895 +Ga 1.46967997 12.72691273 22.59771626 0.07974150 0.00435453 -0.20235003 +Ga 5.86022864 7.95263989 22.08083585 -0.01678134 0.04394966 -0.03363987 +Ga 2.94519709 12.41355165 20.00426601 -0.04959283 -0.02987592 -0.00602127 +Ga 5.89039417 9.89486001 18.47770835 -0.01121261 0.01120769 0.24465051 +Ga 2.94519709 7.37616837 16.95115069 -0.00719134 0.08301109 -0.03324889 +Ga 1.47259854 7.19626182 14.40688792 -0.03034648 0.00244609 -0.08172846 +Ga 4.41779563 11.87383201 12.37147771 -0.09201610 -0.07356838 -0.24087482 +Ga 1.47259854 9.35514037 10.84492005 0.25189087 0.15241693 -0.39890762 +Ga 4.41779563 9.71495346 15.93344558 -0.01127622 -0.02488647 -0.04304589 +Ga 4.41779563 7.19626182 14.40688792 0.01888214 0.00053072 -0.08955930 +Ga 1.47259854 11.87383201 12.37147771 0.10394476 -0.07052835 -0.23270389 +Ga 4.41779563 9.35514037 10.84492005 -0.25680718 0.15324612 -0.40881322 +Ga 1.47259854 9.71495346 15.93344558 0.01050590 -0.02708593 -0.02514638 +Ga 0.00000000 12.05373856 14.91574047 -0.01065265 -0.01866527 -0.02184329 +Ga 2.94519709 9.53504692 13.38918281 0.00388405 0.02868801 -0.11040970 +Ga 0.00000000 14.21261710 11.35377260 0.00811146 0.02069137 -0.39714199 +Ga 2.94519709 11.69392547 9.82721494 0.00008626 -0.41531896 0.19664626 +Ga 7.29824856 2.94802177 21.54474930 -0.05109692 -0.10419832 -0.02774443 +Ga 10.30818980 0.35981309 20.00426601 0.19866127 0.10981476 0.05425779 +Ga 7.36299271 5.03738328 17.96885580 -0.00563007 -0.01254643 0.02149066 +Ga 10.30003148 5.59636745 23.06119874 -0.06228757 -0.00080427 -0.11316009 +Ga 10.32851036 2.97712129 21.68703852 -0.00414272 -0.06577691 -0.00023500 +Ga 7.36299271 0.35981309 20.00426601 -0.18854281 0.06296028 0.00139125 +Ga 10.30818980 5.03738328 17.96885580 -0.01006790 -0.00494772 0.06572312 +Ga 7.10506095 5.88648575 23.37899135 -0.01922958 -0.06578391 -0.13577174 +Ga 11.76944827 0.74692592 22.66831751 -0.02058618 -0.09933848 -0.02751842 +Ga 8.83559126 5.21728982 20.51311857 -0.08312804 -0.04388521 0.21700155 +Ga 0.00000000 2.69859818 18.98656090 -0.00727235 -0.02638993 0.22962510 +Ga 8.83559126 0.17990655 17.46000324 0.00049103 0.06159921 -0.02482889 +Ga 7.36299271 0.00000000 14.91574048 -0.04577692 0.00692577 -0.07832249 +Ga 10.30818980 4.67757019 12.88033026 -0.10270050 -0.07370682 -0.24357626 +Ga 7.36299271 2.15887855 11.35377260 0.24402015 0.16325818 -0.40201245 +Ga 10.30818980 2.51869164 16.44229814 -0.01089824 -0.02905269 -0.03234463 +Ga 10.30818980 0.00000000 14.91574048 0.02549549 -0.00445879 -0.07978656 +Ga 7.36299271 4.67757019 12.88033026 0.10165140 -0.07972627 -0.23397999 +Ga 10.30818980 2.15887855 11.35377260 -0.26543087 0.17729868 -0.38658068 +Ga 7.36299271 2.51869164 16.44229814 -0.00447694 -0.00215775 -0.01733869 +Ga 5.89039417 4.85747673 15.42459303 -0.00780973 -0.03179106 -0.01662268 +Ga 8.83559126 2.33878509 13.89803537 0.00651544 0.03710397 -0.10969419 +Ga 5.89039417 7.01635528 11.86262515 -0.00109410 0.02673545 -0.40604209 +Ga 8.83559126 4.49766364 10.33606749 0.00793533 -0.44162972 0.19202951 +Ga 7.35552829 10.15989517 21.20677354 0.05683453 0.03917638 0.01522151 +Ga 10.30818980 7.55607492 19.49541346 0.12408954 0.09545564 0.03802152 +Ga 7.36299271 12.23364510 17.46000324 0.01835604 -0.03345662 0.05095372 +Ga 10.26782057 12.78328766 22.54702783 -0.00539733 -0.07941939 -0.12106488 +Ga 10.28108468 10.17245077 21.21209170 0.00359061 0.01733203 0.03258512 +Ga 7.36299271 7.55607492 19.49541346 -0.18059801 0.06377975 -0.01672881 +Ga 10.30818980 12.23364510 17.46000324 -0.01217187 -0.04657193 0.05780666 +Ga 7.39528586 12.72771396 22.52167422 0.04182146 -0.02180491 -0.12123096 +Ga 11.76035232 7.95561756 22.16110722 0.03401763 -0.03213843 -0.02316255 +Ga 8.83559126 12.41355165 20.00426601 -0.00904279 -0.04017824 -0.01746718 +Ga 0.00000000 9.89486001 18.47770835 0.00227755 0.01768128 0.22078025 +Ga 8.83559126 7.37616837 16.95115069 0.00285363 0.06573006 -0.00768851 +Ga 7.36299271 7.19626182 14.40688792 -0.02167795 0.02195516 -0.09553221 +Ga 10.30818980 11.87383201 12.37147771 -0.10948502 -0.07657499 -0.22829719 +Ga 7.36299271 9.35514037 10.84492005 0.24248147 0.15853959 -0.38118654 +Ga 10.30818980 9.71495346 15.93344558 -0.01019663 -0.02317707 -0.02274260 +Ga 10.30818980 7.19626182 14.40688792 0.02527436 0.01556121 -0.07655979 +Ga 7.36299271 11.87383201 12.37147771 0.09922310 -0.07998586 -0.24135207 +Ga 10.30818980 9.35514037 10.84492005 -0.24456181 0.14559646 -0.39491917 +Ga 7.36299271 9.71495346 15.93344558 0.01465290 -0.00158895 -0.04373300 +Ga 5.89039417 12.05373856 14.91574047 0.01086016 -0.02101725 -0.01242600 +Ga 8.83559126 9.53504692 13.38918281 -0.00595116 0.02051596 -0.10474709 +Ga 5.89039417 14.21261710 11.35377260 -0.02267047 0.02710538 -0.40134165 +Ga 8.83559126 11.69392547 9.82721494 0.00850296 -0.42053132 0.17363476 +H 8.45024662 3.75326864 25.04660348 -0.14868081 -0.49273268 0.00686815 +H 7.27967368 2.50875360 25.63985995 0.30337438 -0.05777320 -0.07981107 +H 9.05269363 2.14373992 25.48733875 0.24313265 -0.39188279 0.12162951 +H 7.99706431 2.39147843 24.01026106 0.06650657 -0.09259389 0.08292925 +C 8.20574389 2.66375000 25.05734422 -0.36855803 0.96608175 0.27312813 +101 +Lattice="17.42261462 -0.0 -2.87562338 -10.51799605 11.23490708 -1.76310105 0.0 0.0 30.98127844" Properties=species:S:1:pos:R:3:forces:R:3 energy=-745.59343295 stress="0.0068106417347118 0.00024954310580338235 -0.0007668319297946906 0.00024954310580338235 0.011468105277198165 -0.000722866496093113 -0.0007668319297946906 -0.000722866496093113 0.006438463672531453" free_energy=-745.63641434 dataset=OC2020 index=66 pbc="T T T" +Hf 11.15050862 0.96879525 15.87521286 0.33502165 -0.00255956 -0.19460737 +Hf -0.35485976 2.09228596 15.87521286 -0.06121332 -0.13744977 0.78896499 +Hf 0.13066177 5.55383520 18.27943252 -0.01911384 0.03859556 0.04608676 +Hf 5.55055562 2.91041043 20.66728907 -0.02796844 -0.24449349 0.00624634 +Hf 11.40989613 4.12495029 17.96440112 -0.00307207 -0.02051934 -0.03461559 +Hf 7.78066225 0.84630229 16.63845333 -0.28561351 0.05514618 0.29792730 +Hf 13.69790849 1.96979300 13.76282995 0.09332638 -0.10759587 0.43766010 +Hf -3.40226025 5.30295175 18.68125549 -0.03139227 -0.03536102 -0.05984847 +Hf 1.96987176 2.58439298 21.37246023 0.03497097 -0.16889748 0.01095376 +Hf 8.06331647 4.17909085 18.58825061 0.00871015 0.00003261 -0.04948090 +Hf 14.43299969 0.19670648 16.63845330 0.17384560 0.06075456 0.08595132 +Hf 2.92763131 1.32019719 16.63845330 -0.32152186 -0.33012276 0.36207538 +Hf 3.31914792 4.66522270 18.81614499 0.03924087 -0.00335268 -0.08643042 +Hf 8.84487756 2.44368790 13.76282992 0.47620430 0.05227309 1.34944791 +Hf -2.90370609 3.41941879 21.51912286 0.08265475 0.05955509 -0.08809326 +Hf 5.89151060 6.58624879 14.99366234 0.27993101 0.03431224 -0.17434907 +Hf -5.61385778 7.70973950 14.99366234 -0.04622498 -0.24125952 0.66385139 +Hf -5.22964087 11.06330444 17.04771126 -0.03803136 -0.02156815 -0.06617690 +Hf 0.33402177 8.83219233 19.64234142 -0.04646242 -0.45805107 0.09441397 +Hf 6.15873817 9.75048633 17.07689415 0.01087270 -0.01393309 -0.02169544 +Hf 2.52166423 6.46375583 15.75690280 -0.37879733 -0.04557808 0.00502184 +Hf 8.43891047 7.58724654 12.88127942 0.18674100 -0.07946901 0.48085511 +Hf -8.65974295 10.92011060 17.79473928 -0.04770474 -0.03189791 -0.04674959 +Hf -3.31683999 8.42390513 20.34961353 0.01733767 -0.02484195 -0.03153385 +Hf 2.81852593 9.89261049 17.71430548 -0.00353598 -0.00816578 -0.05322641 +Hf 9.17400167 5.81416002 15.75690277 0.27224783 0.00046663 0.14706984 +Hf -2.33136671 6.93765073 15.75690277 -0.16708245 -0.22787017 0.46292199 +Hf -1.98414627 10.31759860 17.81747212 0.12369580 -0.04329550 -0.09296625 +Hf 3.58587953 8.06114144 12.88127939 0.48277890 0.12803756 1.32670511 +Hf -8.13172031 8.92734311 20.65981054 0.05108391 0.04503920 -0.05936732 +Ge 9.42324502 3.10483117 16.42253522 -0.16679848 0.45670054 -0.75102639 +Ge -2.08212336 4.22832188 16.42253522 0.48714937 -0.06000645 -0.76135883 +Ge 3.50599877 1.98134046 19.29815860 -0.07423339 -0.64509556 -1.12345014 +Ge 3.83512288 5.35181259 13.54691184 -0.18419846 0.28122890 0.13328381 +Ge 15.09347003 0.77264242 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10.11612921 5.16143125 12.83201539 -0.10634882 0.73760581 0.91743736 +Rh 12.71467983 1.42416558 18.52247398 -0.04553659 -0.06693020 0.01358317 +Rh 1.14193705 2.63514364 18.58326228 0.03599444 0.21226863 0.80458586 +Rh -3.88183948 11.14220797 19.37703254 -0.11210641 0.00402295 0.01690997 +Rh 7.05918330 3.75863434 15.70763890 0.04159299 -0.30844735 0.06134658 +Rh -4.44618508 4.88212505 15.70763890 0.26009460 0.85704323 0.99381234 +Rh 6.16454817 9.38235370 14.09515413 -0.09229300 -0.43429093 0.44513398 +Rh -5.34082020 10.50584441 14.09515413 -0.03640964 0.61415546 1.25934966 +Rh 0.24730193 8.25886300 16.97077751 0.40420983 -0.17431230 -0.03162312 +Rh 5.81874398 5.25668629 19.85059691 -0.01071833 0.09758113 -0.20497633 +Rh -5.64225586 7.02074579 19.86517903 -0.05982374 0.00726531 -0.02243777 +Rh 4.64219410 7.36183566 17.51754575 -0.01710875 -0.02140755 -0.04372192 +Rh -6.97736130 8.53190337 17.70171162 0.12169791 -0.07425863 0.19002476 +Rh -1.67292300 6.16095801 20.56714032 0.00361345 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Properties=species:S:1:pos:R:3:forces:R:3 energy=-506.66842036 stress="0.00977360495510234 0.001596965644600673 0.0008166226014125097 0.001596965644600673 0.012667255342838668 0.003298712246444484 0.0008166226014125097 0.003298712246444484 0.009339894238706395" free_energy=-506.66842036 dataset=OC2020 index=67 pbc="T T T" +As 4.90973557 6.83056747 26.50119619 0.12325856 -0.11566263 0.28835803 +As 6.31739441 1.84432374 21.00005830 0.35118379 0.38701848 -0.92470143 +As 2.51516708 4.45618020 28.24544339 0.04458640 0.07864239 -0.13019450 +As 6.72048586 6.95037225 29.61364223 -0.00581969 0.03293784 -0.07608671 +As 1.10832121 1.97791725 22.41939351 0.10213962 -0.00454927 0.04890182 +As 3.85206423 4.47103915 20.86170528 0.01690035 0.24119673 -0.71029310 +As 6.15294458 3.11829694 27.68979295 0.04442565 0.06475446 -0.09359896 +As 1.91383450 5.63504182 24.50112598 -0.00119239 -0.05920738 0.16561012 +As 3.32149334 0.64879809 18.99998810 0.02212464 0.49875132 -0.75317660 +As 4.37916468 3.00832641 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0.05506578 +O 6.05063829 3.97652160 31.76819355 -0.13751286 -0.18860088 0.16939343 +84 +Lattice="8.28121758 0.0 -0.0 0.0 13.52317168 0.0 0.0 0.0 46.84564086" Properties=species:S:1:pos:R:3:forces:R:3 energy=-467.20884629 stress="0.0071846054302379695 3.3935796649467625e-05 -0.0005437028219554457 3.3935796649467625e-05 0.006450864084409938 -0.00010143274336312175 -0.0005437028219554457 -0.00010143274336312175 0.005137436674047865" free_energy=-467.20884629 dataset=OC2020 index=68 pbc="T T T" +Sn 1.04829043 0.00000000 20.45780757 -0.11195015 -0.00754848 -0.00529925 +Sn 3.80869626 6.76158584 24.36161082 -0.05740961 0.03738449 0.23740092 +Sn 6.56910218 0.00000000 28.26541407 -0.24822593 0.40313760 0.20340151 +Sn 6.56910218 6.76158584 16.55400385 -0.09528738 -0.01238727 -0.43930843 +Sn 7.50896771 11.29347424 21.74512391 0.04529576 0.17868777 -0.01160275 +Sn 1.98815604 4.53188840 25.64892716 0.15973687 0.13817136 0.28554431 +Sn 4.85336689 11.37659672 29.80570670 0.00260763 0.02470932 -0.07462128 +Sn 4.74856187 4.53188840 17.84132019 0.39492469 0.43172907 -0.47628686 +Sn 7.50896771 2.22969744 21.74512391 0.05030301 -0.17296712 -0.01935154 +Sn 1.98815604 8.99128328 25.64892716 0.19297022 -0.20109263 0.37219015 +Sn 4.61792351 2.15957384 29.62908318 0.04587082 0.00880596 0.00829976 +Sn 4.74856187 8.99128328 17.84132019 0.40545969 -0.41412505 -0.47288718 +Sn 2.86883074 0.00000000 23.03244025 -0.18536815 0.00173086 -0.05196007 +Sn 5.62923657 6.76158584 26.93624349 -0.03220583 0.20875846 -0.63512051 +Sn 0.17412982 13.29215818 30.82746073 -0.00350220 0.03616289 -0.04968606 +Sn 0.10842482 6.76158584 19.12863653 -0.44639602 -0.00091100 -0.41627368 +Sn 6.56910218 4.53188840 20.41595287 -0.10410606 0.12343785 -0.35486290 +Sn 1.04829043 11.29347424 24.31975658 -0.07036282 0.08405416 -0.05091433 +Sn 3.76185165 4.61362786 28.31091290 0.00879571 0.00179139 0.01093689 +Sn 3.80869626 11.29347424 16.51214962 -0.80470186 1.15574028 -0.27052237 +Sn 5.68842748 0.00000000 23.03244025 0.22212554 -0.02567178 -0.01131504 +Sn 0.16761574 6.76158584 26.93624349 0.57946125 0.19127296 0.56076319 +Sn 3.21369807 13.45303050 31.02690417 -0.00587282 -0.00326311 -0.11423665 +Sn 2.92802157 6.76158584 19.12863653 0.25029232 0.00463868 -0.28240549 +Sn 7.03903494 11.83277522 18.15268583 0.02763346 -0.09822637 -1.10603545 +Sn 1.51822320 5.07118938 22.05648908 0.02446887 -0.04614939 -0.01373399 +Sn 4.27862911 11.83277522 25.96029280 0.09130085 -0.11720393 0.33015395 +Sn 7.07979203 5.17491495 29.75598943 0.00590370 -0.04444596 -0.05403229 +Sn 4.27862911 1.69039646 20.10458769 0.06144407 -0.11175264 -0.31767097 +Sn 7.03903494 8.45198230 24.00839094 -0.04997540 0.04188166 0.06071335 +Sn 1.51822320 1.69039646 27.91219419 -0.08676822 0.05129913 0.51950978 +Sn 1.51822320 8.45198230 16.20078397 -0.01777661 0.74452046 -0.14587505 +Sn 7.03903494 1.69039646 18.15268583 0.02166038 0.09134509 -1.11713856 +Sn 1.51822320 8.45198230 22.05648908 0.01045984 0.04216489 0.01956695 +Sn 4.27862911 1.69039646 25.96029280 0.01493456 0.05567675 0.25722697 +Sn 6.95051336 8.60791096 29.93922381 0.01688140 0.04611794 -0.07065801 +Sn 4.27862911 11.83277522 20.10458769 0.06476017 0.10411219 -0.33094498 +Sn 7.03903494 5.07118938 24.00839094 -0.05459916 -0.02487345 0.03536633 +Sn 1.51822320 11.83277522 27.91219419 0.30113470 -0.02505178 0.31414296 +Sn 1.51822320 5.07118938 16.20078397 -0.01596476 -0.73337742 -0.15913177 +Sn 1.51822320 3.38079292 19.12863653 -0.18672929 -0.09088077 -0.63928927 +Sn 4.27862911 10.14237876 23.03244025 0.01320382 -0.00692811 0.02793077 +Sn 7.03903494 3.38079292 26.93624349 0.00049669 -0.02811364 0.34481242 +Sn 1.31324194 10.07754178 30.88544907 -0.03654977 0.01154998 -0.12070948 +Sn 1.51822320 10.14237876 19.12863653 -0.20131019 0.08344912 -0.63661813 +Sn 4.27862911 3.38079292 23.03244025 0.00379100 -0.00977311 -0.03457391 +Sn 7.03903494 10.14237876 26.93624349 -0.13522986 -0.28538993 -0.23629293 +Sn 1.48422217 3.46516412 30.82718387 -0.02221551 -0.01896719 -0.16211681 +Sn 1.98815604 0.00000000 17.79946595 -0.31089935 0.00651972 -1.57760479 +Sn 4.74856187 6.76158584 21.70326967 0.03275283 -0.01178920 -0.15507866 +Sn 7.50896771 0.00000000 25.60707292 0.00553579 -0.01341271 -0.11374674 +Sn 2.05185376 6.84013207 29.85998206 0.04213284 -0.02019049 -0.09105595 +Sn 6.56910218 8.99128328 20.41595287 -0.09980776 -0.11447497 -0.35104953 +Sn 1.04829043 2.22969744 24.31975658 -0.04641849 -0.10455755 -0.08449429 +Sn 3.77295677 9.03204036 28.33014538 -0.00787901 -0.02856953 -0.05680977 +Sn 3.80869626 2.22969744 16.51214962 -0.80844852 -1.17156056 -0.25712985 +H 6.01379768 3.44496673 31.70503651 -0.00736488 0.02067746 0.00756026 +H 7.43628205 1.14655089 32.46813514 0.04857231 -0.01699361 -0.03497840 +Ir 7.54801406 9.07535197 17.79278342 0.29528705 -0.21615292 0.93563228 +Ir 2.02720240 2.31376613 21.69658667 0.06163856 0.02580148 0.20570520 +Ir 4.78760823 9.07535197 25.60038992 -0.18316128 -0.04634181 0.03325255 +Ir 7.46144238 2.31416520 29.61279917 -0.02721137 0.04004426 0.08656454 +Ir 1.00924408 2.31376613 16.56068685 1.06709500 0.54675973 2.26365482 +Ir 3.76964991 9.07535197 20.46449010 0.10976922 -0.14811540 0.25971924 +Ir 6.53005582 2.31376613 24.36829335 -0.03147871 0.05443619 -0.06396245 +Ir 1.00924408 9.07535197 28.27209707 -0.04931934 -0.00716288 -0.63577508 +Ir 7.54801406 4.44781971 17.79278342 0.29839492 0.20862934 0.92120485 +Ir 2.02720240 11.20940555 21.69658667 0.06307459 -0.02539241 0.19970243 +Ir 4.78760823 4.44781971 25.60038992 -0.12398352 0.01866653 0.04481675 +Ir 7.52687923 11.24915556 29.31638993 0.03559106 -0.04671325 -0.02340174 +Ir 6.53005582 0.00000000 20.36073310 0.00062516 0.01389110 0.62542547 +Ir 1.00924408 6.76158584 24.26453682 -0.01297102 -0.04372505 -0.15640677 +Ir 3.76964991 0.00000000 28.16834006 -0.00601953 -0.07048911 -0.81106614 +Ir 3.76964991 6.76158584 16.45692985 -0.84070307 0.00711491 1.93307830 +Ir 4.78760823 0.00000000 17.89654043 -0.56327717 0.02960420 0.74485860 +Ir 7.54801406 6.76158584 21.80034368 -0.00135497 -0.01507735 0.03972744 +Ir 2.02720240 0.00000000 25.70414693 0.06597204 0.02066116 -0.14761731 +Ir 4.92529838 6.80621636 29.43291425 0.00864440 0.01674903 -0.03371315 +Ir 1.00924408 11.20940555 16.56068685 1.07099912 -0.54488331 2.26498333 +Ir 3.76964991 4.44781971 20.46449010 0.11227904 0.15259132 0.27077200 +Ir 6.53005582 11.20940555 24.36829335 -0.02945758 -0.03610171 -0.10549604 +Ir 1.00924408 4.44781971 28.27209707 -0.27507817 -0.27305717 -0.61370893 +C 6.68137288 2.60549975 31.45361689 0.16084192 -0.29946315 0.18118981 +O 6.83944311 1.93805550 32.61264129 -0.09778152 0.26884753 -0.41123649 +78 +Lattice="9.5266449 0.0 0.58844932 1.51770987 13.29630747 -0.45649536 0.0 0.0 31.08478199" Properties=species:S:1:pos:R:3:forces:R:3 energy=-553.91347037 stress="0.015479027497990065 -0.001650293504270313 0.00042897568287872005 -0.001650293504270313 0.009776218549599747 0.00047461069530543485 0.00042897568287872005 0.00047461069530543485 0.005598620266672662" free_energy=-553.91347037 dataset=OC2020 index=69 pbc="T T T" +Nb 3.63953528 7.98197521 11.25997175 -0.34524645 -0.05580904 0.54722577 +Nb 3.35701259 1.33382148 13.07188100 0.14278982 0.11551335 -0.49730329 +Nb 3.54048054 11.96248599 13.01669781 0.02372838 0.00457647 -0.08014766 +Nb 2.30529336 5.31433226 11.66128393 -0.76887920 -0.21940557 0.44999886 +Nb 4.59219977 7.98197521 14.42729488 -0.00641940 -0.24884650 0.00035604 +Nb 4.30967708 1.33382148 16.23920413 -0.06877693 0.23712765 -0.21436348 +Nb 4.49314503 11.96248599 16.18402095 -0.15816259 -0.18417601 -0.11234432 +Nb 3.25795785 5.31433226 14.82860706 -0.15758663 -0.02825638 0.23431632 +Nb 5.55647945 7.99799819 17.55068028 0.09748828 0.04753532 -0.02193328 +Nb 0.52399349 1.21223658 18.98818923 -0.01241654 -0.03497759 -0.09400402 +Nb 5.35973397 12.04667343 19.20679456 -0.03895663 -0.01062418 -0.03087680 +Nb 4.16186604 5.36124575 17.94308855 0.01900250 0.03036643 -0.04193763 +Nb 8.40285773 7.98197521 11.55419641 -0.32298872 -0.10517360 0.52656916 +Nb 8.12033504 1.33382148 13.36610566 0.08705933 0.04745737 -0.45592173 +Nb 8.30380299 11.96248599 13.31092247 0.06139122 0.07652527 -0.19246032 +Nb 7.06861581 5.31433226 11.95550859 -0.77667871 -0.20588737 0.39205174 +Nb 9.35552222 7.98197521 14.72151954 -0.03010669 -0.22605325 0.02381546 +Nb 9.07299953 1.33382148 16.53342879 -0.30551506 -0.00852018 0.29688507 +Nb 9.25646748 11.96248599 16.47824561 -0.39808445 -0.22679822 0.26963165 +Nb 8.02128030 5.31433226 15.12283172 -0.09774148 -0.02739110 0.23669214 +Nb 10.31091135 8.06478435 17.85011603 -0.02386030 -0.01368438 -0.04335447 +Nb 5.20360357 1.28319047 19.22962272 -0.04833948 -0.04709438 -0.05282207 +Nb 10.23647323 11.91999512 19.48489175 0.07726944 0.01585543 -0.14355531 +Nb 8.93156637 5.38049827 18.25359737 -0.00175955 0.03228434 -0.14955240 +P 1.31778703 7.32433040 10.23137286 0.58689083 -0.08503975 0.54006035 +P 1.03526434 0.67617667 12.04328211 1.01581515 -0.35665946 -0.00140024 +P 4.90956430 12.62013080 10.87797358 -1.02588586 0.76320011 0.94102798 +P 4.62704161 5.97197707 12.68988282 0.08862908 0.39465577 -0.66194966 +P 4.91978173 9.79884210 12.60183296 -0.01989359 0.09006013 -0.47605068 +P 3.68459455 3.15068836 11.24641908 0.54783657 0.04506111 0.13543603 +P 2.26023409 10.14561911 11.67483660 0.30949509 -0.58374838 0.07190619 +P 1.02504691 3.49746537 10.31942272 -0.55300897 0.16076507 0.34449205 +P 2.27045152 7.32433040 13.39869599 0.03769274 -0.05176101 -0.26063923 +P 1.98792883 0.67617667 15.21060524 -0.06378184 -0.06703558 -0.10507104 +P 5.86222879 12.62013080 14.04529671 0.19972070 0.18911131 -0.16293537 +P 0.81638365 5.97197707 15.56298129 -0.09442356 0.33888787 0.03880848 +P 5.87244622 9.79884210 15.76915609 0.33281153 -0.10021913 -0.11252857 +P 4.63725904 3.15068836 14.41374221 0.06534681 -0.15371241 -0.05989550 +P 3.21289858 10.14561911 14.84215974 -0.12258664 0.04862880 -0.15451420 +P 1.97771140 3.49746537 13.48674585 -0.08767952 0.16082614 -0.17579420 +P 3.22311601 7.32433040 16.56601912 -0.00361732 -0.02629401 0.41690796 +P 2.85970329 0.62584523 18.35699647 0.01327024 0.09445668 -0.06422293 +P 2.05157083 12.62013080 16.91839518 0.15136832 -0.13008615 -0.32864133 +P 1.67642084 6.06424107 18.61806283 0.00622011 -0.03491769 -0.12117400 +P 2.06336975 9.89274687 18.71451292 -0.09008095 0.08255977 -0.09561483 +P 0.75713412 3.19766927 17.41741996 -0.01483570 -0.07717284 0.01716276 +P 4.16911637 10.16736522 18.05730184 0.03321850 -0.01863958 0.00041988 +P 2.90010359 3.51592809 16.72745009 0.05233927 0.01813008 -0.06261874 +P 6.08110948 7.32433040 10.52559752 0.62605553 -0.07894883 0.54796205 +P 5.79858679 0.67617667 12.33750677 0.98834322 -0.37906632 -0.00071140 +P 9.67288675 12.62013080 11.17219824 -1.03483181 0.72602373 0.90970519 +P 9.39036406 5.97197707 12.98410748 0.09617158 0.39292529 -0.65563477 +P 9.68310418 9.79884210 12.89605762 -0.04169484 0.07006914 -0.46312883 +P 8.44791700 3.15068836 11.54064374 0.54289477 0.03896661 0.13533713 +P 7.02355654 10.14561911 11.96906126 0.27974576 -0.54817849 0.12479989 +P 5.78836936 3.49746537 10.61364738 -0.53968117 0.17096948 0.37533794 +P 7.03377397 7.32433040 13.69292065 0.04393538 -0.04068033 -0.24544148 +P 6.75125128 0.67617667 15.50482990 0.03588438 -0.12611025 -0.00271085 +P 10.62555124 12.62013080 14.33952137 0.15612323 0.17186936 -0.15379451 +P 5.57970610 5.97197707 15.85720595 -0.09310009 0.16074455 -0.13089917 +P 10.63576867 9.79884210 16.06338075 0.39518309 -0.03304986 -0.27398218 +P 9.40058149 3.15068836 14.70796687 0.12408840 -0.13521616 -0.00619172 +P 7.97622103 10.14561911 15.13638440 -0.09931824 0.06447605 -0.08111325 +P 6.74103385 3.49746537 13.78097051 -0.08228628 0.15079745 -0.14834044 +P 7.98643846 7.32433040 16.86024378 0.07486912 0.00677637 0.40723674 +P 7.62923826 0.64812013 18.75404245 -0.05602774 0.01005831 -0.06394194 +P 6.81489328 12.62013080 17.21261984 0.12473109 -0.04002193 -0.05177689 +P 6.42140294 6.00635746 18.92787701 -0.04908216 -0.00347892 -0.14477149 +P 6.65438741 9.88132295 19.05585498 -0.00382921 -0.02522308 -0.13028450 +P 5.57295882 3.17453529 17.66720195 -0.02664301 -0.06995616 0.01512705 +P 8.77899093 10.20075012 18.45793211 0.04870850 -0.01196532 -0.05764013 +P 7.71954663 3.51923967 17.02034646 0.06769494 0.04790346 -0.04208527 +H 2.27257967 0.69357263 22.21820687 0.00482707 0.08568188 -0.16310908 +H 1.89945604 2.11631210 21.17008657 0.03512551 -0.10513134 -0.02778023 +H 4.13287809 2.18026627 21.82553303 -0.01700789 -0.24335962 -0.21873539 +C 2.38543386 1.10748229 21.19979128 -0.07517152 -0.03622474 0.03239181 +C 2.05361065 0.13021473 20.13617591 0.09401715 0.03184375 -0.03378251 +O 3.95220253 1.50567412 21.13084415 0.06820408 0.08190518 0.03782165 +40 +Lattice="7.26947904 0.0 -4.19703568 0.0 9.14623528 0.0 0.0 0.0 33.57628543" Properties=species:S:1:pos:R:3:forces:R:3 energy=-285.21463656 stress="0.0016110522750676253 0.0010073160718037113 -0.004419312264377289 0.0010073160718037113 0.003327766677395272 0.0012121963738493718 -0.004419312264377289 0.0012121963738493718 -0.0026814078199785952" free_energy=-285.21463656 dataset=OC2020 index=70 pbc="T T T" +Mo 0.80771989 0.00000000 13.99011908 0.25186002 -0.08127746 0.43191575 +Mo 0.80771989 0.00000000 16.78814276 -0.67525436 0.07516889 -0.71165846 +Mo 0.57367057 9.11447425 19.49371950 0.69260783 0.44552652 0.54738280 +Mo 0.80771989 4.57311764 13.99011908 0.26489450 -0.00012462 0.43943031 +Mo 0.80771989 4.57311764 16.78814276 -0.96567016 0.18974030 -0.76163934 +Mo 0.57765585 4.60210014 19.50789851 0.67195185 -0.14181539 0.47205330 +Mo 3.23087954 0.00000000 12.59110720 0.06917391 0.01386266 0.17142685 +Mo 3.23087954 0.00000000 15.38913088 -0.26333502 0.04676775 -0.91289956 +Mo 3.05232224 0.11087432 17.87405888 0.51998656 0.09080813 0.93514896 +Mo 3.23087954 4.57311764 12.59110720 0.12095428 -0.03077841 0.19214913 +Mo 3.23087954 4.57311764 15.38913088 -0.13240295 0.17131256 -1.11171967 +Mo 2.98394072 4.76483965 17.80440328 0.36673269 -0.03250628 0.53682638 +Mo 5.65403927 0.00000000 11.19209528 0.11288873 0.00745087 0.14683448 +Mo 5.65403927 0.00000000 13.99011896 -0.53089400 0.18247435 -0.92246792 +Mo 5.68839868 9.11170431 16.53995793 0.09499607 0.42611284 0.89031323 +Mo 5.65403927 4.57311764 11.19209528 0.09208294 -0.03191778 0.18681524 +Mo 5.65403927 4.57311764 13.99011896 -0.46108555 0.09237548 -0.86294217 +Mo 5.68604133 4.60054098 16.55502882 0.05700752 -0.12829725 0.79939974 +H 3.86354746 2.92815954 18.99245360 -0.05429978 -1.14596911 0.16074679 +H 3.19886061 1.79123613 20.04803862 0.96763688 -0.26039335 0.35510725 +H 4.80521004 1.60448445 19.21166217 1.70230534 -0.75890328 1.05591606 +Pd 1.61543977 2.28655882 12.59110712 0.05569198 0.01076114 0.04925062 +Pd 1.61543977 2.28655882 15.38913079 -0.29188086 0.04957118 -0.49588714 +Pd 1.47083260 2.32039221 18.13343631 0.14568137 0.20410777 0.36092438 +Pd 1.61543977 6.85967646 12.59110712 0.07202773 0.01037607 0.10117000 +Pd 1.61543977 6.85967646 15.38913079 0.00950929 0.11581607 0.02631809 +Pd 1.56991509 6.97315472 18.28645919 0.41162577 -0.24943257 -0.33917931 +Pd 4.03859950 2.28655882 11.19209520 0.03547130 -0.03383023 0.06229073 +Pd 4.03859950 2.28655882 13.99011887 -0.00625003 -0.06294188 -0.81869390 +Pd 4.06102359 2.31684749 16.63963913 0.22450895 0.25646668 0.29067335 +Pd 4.03859950 6.85967646 11.19209520 0.02972478 -0.02768824 0.05030968 +Pd 4.03859950 6.85967646 13.99011887 -0.05123960 0.01960275 -0.25722380 +Pd 4.14194030 6.95536328 16.80371309 -0.51691557 -0.16859716 0.18225242 +Pd 6.46175915 2.28655882 9.79308332 0.01750988 0.01031365 0.07670428 +Pd 6.46175915 2.28655882 12.59110699 -0.72826283 -0.05772379 -0.42559728 +Pd 6.54772612 2.29656434 15.53827997 -0.17190207 -0.01887923 -0.25102769 +Pd 6.46175915 6.85967646 9.79308332 0.05100088 0.00954715 0.11151516 +Pd 6.46175915 6.85967646 12.59110699 -0.20253772 0.01453533 -0.16175046 +Pd 6.50423995 6.86270752 15.47336333 -0.18456677 -0.01297751 -0.33449324 +N 3.86099777 1.89078137 19.25913769 -1.80133377 0.80135541 -0.26569502 +44 +Lattice="8.72677076 0.0 -5.03840345 0.0 10.48177878 0.0 0.0 0.0 33.58935633" Properties=species:S:1:pos:R:3:forces:R:3 energy=-255.8060148 stress="0.004635156420078003 -2.6261542862228743e-05 0.00041695884918507484 -2.6261542862228743e-05 0.006507013499419552 -0.00014108625545111936 0.00041695884918507484 -0.00014108625545111936 0.005449179370524491" free_energy=-255.8060148 dataset=OC2020 index=71 pbc="T T T" +Sc 1.93928237 3.93066704 11.75627461 0.19376878 -0.01490631 0.35184180 +Sc 0.96964119 1.31022235 13.43574265 0.16421033 0.01409696 0.29134375 +Sc 1.93928237 3.93066704 15.11521025 -0.23869339 -0.00523463 -0.41641985 +Sc 0.96964119 1.31022235 16.79467828 -0.00559463 0.09481651 -0.01148029 +Sc 1.90465690 3.93766656 18.43578715 -0.02035865 -0.03060876 -0.03126601 +Sc 0.88432766 1.27762779 20.01698923 -0.06657678 -0.00582138 -0.12639906 +Sc 1.93928237 9.17155643 11.75627461 0.18856397 0.00463837 0.34824665 +Sc 0.96964119 6.55111174 13.43574265 0.19014457 -0.00995169 0.31968624 +Sc 1.93928237 9.17155643 15.11521025 -0.27167434 0.00208223 -0.48391815 +Sc 0.96964119 6.55111174 16.79467828 0.04212513 -0.03057671 0.08192873 +Sc 1.85425125 9.19089081 18.34134084 -0.03501253 0.02348102 -0.10084762 +Sc 1.00336954 6.53445776 20.02289759 0.00148766 -0.04620073 -0.12213815 +Sc 4.84820602 3.93066704 10.07680676 0.21339229 -0.01003768 0.34905403 +Sc 3.87856474 1.31022235 11.75627485 0.14706424 0.00374821 0.25339484 +Sc 4.84820602 3.93066704 13.43574240 -0.28403060 0.01132070 -0.47128056 +Sc 3.87856474 1.31022235 15.11521048 0.00149302 -0.03736522 0.00055478 +Sc 4.77392226 3.91577631 16.66312382 -0.05910636 -0.01283220 -0.04906997 +Sc 3.79583208 1.28820024 18.33937519 -0.05126951 -0.02843511 -0.11910150 +Sc 4.84820602 9.17155643 10.07680676 0.21352530 0.00606739 0.34921791 +Sc 3.87856474 6.55111174 11.75627485 0.16498189 0.00701790 0.28244483 +Sc 4.84820602 9.17155643 13.43574240 -0.27693797 -0.01508577 -0.46981291 +Sc 3.87856474 6.55111174 15.11521048 0.03133723 -0.00035260 0.07490722 +Sc 4.77275514 9.17583279 16.67306664 -0.04680109 -0.00309074 -0.05288247 +Sc 3.75581608 6.54807234 18.49025302 -0.04807459 0.05894929 0.05543196 +Sc 7.75712957 3.93066704 8.39733896 0.19694166 -0.00978692 0.34071531 +Sc 6.78748839 1.31022235 10.07680700 0.16183631 0.00734460 0.28311007 +Sc 7.75712957 3.93066704 11.75627460 -0.26534635 0.00393442 -0.41125496 +Sc 6.78748839 1.31022235 13.43574263 0.00759155 -0.06825518 0.03102611 +Sc 7.66347771 3.91658687 14.99328100 -0.02149762 -0.01453378 -0.09163537 +Sc 6.70105679 1.30426367 16.65984550 -0.08413864 -0.00618906 -0.13879189 +Sc 7.75712957 9.17155643 8.39733896 0.19065853 0.00881568 0.32529182 +Sc 6.78748839 6.55111174 10.07680700 0.17004480 -0.00952411 0.30811562 +Sc 7.75712957 9.17155643 11.75627460 -0.28314448 -0.00444661 -0.45635970 +Sc 6.78748839 6.55111174 13.43574263 0.00277309 -0.00441183 0.04656564 +Sc 7.68402297 9.16458678 15.01155119 -0.02884036 0.01308094 -0.07730596 +Sc 6.70944174 6.53414331 16.67591853 -0.07163510 0.00922053 -0.13390960 +H 4.97158283 5.62810810 21.91125698 -0.04561676 0.11122612 -0.08184762 +H 3.89515783 7.05087456 22.09496654 0.01554909 -0.06813605 -0.07813180 +H 5.00095941 7.91460490 20.41934746 -0.04936977 -0.12871898 -0.01998830 +H 2.30937442 5.35886873 21.66744188 0.07138117 0.03061237 -0.17945367 +H 3.36496095 4.43041310 20.63477787 -0.02003295 0.10264941 0.00669171 +C 4.23045554 6.26625525 21.39833434 -0.03114707 0.01133571 -0.03716837 +C 3.04235571 5.47884086 20.83019424 0.02139822 0.08256384 0.04236957 +O 4.98854139 6.93753677 20.30148264 -0.08536930 -0.04250016 0.01852516 +78 +Lattice="8.62132279 0.0 -0.0 -0.0 13.63733113 2.6245056 0.0 0.0 31.49406721" Properties=species:S:1:pos:R:3:forces:R:3 energy=-769.44614373 stress="0.017475447604534164 0.0001475313251556342 -0.00022739479235322018 0.0001475313251556342 0.01668667645808654 0.00152173832044972 -0.00022739479235322018 0.00152173832044972 0.011162607709922714" free_energy=-769.44614373 dataset=OC2020 index=72 pbc="T T T" +Zr 4.81325003 5.16065985 21.25918220 -0.02433510 0.02339183 -0.02957335 +Zr 4.88587605 9.69015796 18.81617363 -0.00396726 0.37284807 0.25200250 +Zr 4.89673038 0.57624720 18.65771816 -0.04854095 0.01349603 0.00641209 +Zr 3.74397159 2.14038430 21.10062122 -0.01386534 -0.02538093 -0.05397827 +Zr 3.73544674 6.65963983 18.81617334 -0.31005405 0.22591023 -0.64724789 +Zr 3.82703760 11.09945381 21.91440446 0.00410006 -0.00260944 0.07998515 +Zr 0.36149810 2.23248934 21.23235946 0.01467606 -0.00977414 -0.03775808 +Zr 0.57521466 6.65963983 18.81617334 0.33287395 0.28005769 -0.72283989 +Zr 0.56128622 11.07890631 21.52073305 -0.04234668 0.03229681 -0.12304961 +Zr 8.08491831 5.24304106 21.26105184 0.01605887 0.00093762 -0.04365700 +Zr 8.04610813 9.69015796 18.81617363 -0.21628883 0.02491959 -0.27442535 +Zr 8.01749345 0.57783813 18.77610157 0.00817935 -0.00894763 -0.02939834 +Zr 4.88587605 5.14438083 16.19166787 0.24314837 0.05807726 -0.18585577 +Zr 4.88587605 9.69015796 13.56716232 -0.21649869 0.25699612 0.81835210 +Zr 4.88587605 0.59860383 13.56716214 -0.24363225 0.67852417 -0.97578771 +Zr 3.73544674 2.11386283 16.19166792 -0.25169409 0.00486488 -0.40849862 +Zr 3.73544674 6.65963983 13.56716235 0.44736965 -0.76334333 0.28069073 +Zr 3.73544674 11.20541696 16.19166779 -0.14971587 0.10366763 -0.12031666 +Zr 0.57521466 2.11386283 16.19166792 0.18564910 -0.08579317 -0.15301553 +Zr 0.57521466 6.65963983 13.56716235 -0.42581008 -0.79660166 0.31205415 +Zr 0.57521466 11.20541696 16.19166779 0.16466942 0.06301404 -0.13457829 +Zr 8.04610813 5.14438083 16.19166787 -0.25589611 0.09039775 -0.22510108 +Zr 8.04610813 9.69015796 13.56716232 0.25390586 0.31506699 0.79804039 +Zr 8.04610813 0.59860383 13.56716214 0.21536728 0.67719578 -0.94589252 +Os 4.31066140 3.62912183 18.81617339 -0.00411662 0.08130466 -0.73862071 +Os 4.32937130 8.21242263 21.22266100 -0.00709208 0.03657981 0.07057110 +Os 4.31066140 12.72067596 18.81617357 -0.53499986 -0.22320011 -0.25616165 +Os 0.00000000 3.62912183 18.81617339 -0.21917196 0.07004763 -0.28582171 +Os 8.58171092 8.23975934 21.21742372 0.05234290 -0.02417966 0.03302092 +Os 0.00000000 12.72067596 18.81617357 0.16075082 -0.09150567 -0.08620792 +Os 6.46599209 0.65234855 16.19166784 0.05620149 0.02536054 -0.34141540 +Os 6.46599209 5.19812569 18.81617360 0.09547494 -1.02608230 -0.42984569 +Os 6.47814359 9.71451996 21.31548354 -0.04623787 0.00317369 0.01907744 +Os 6.46599209 2.84462004 17.45737643 -0.02694602 0.56970482 1.43713564 +Os 6.44454138 7.32291366 20.24268743 0.00559709 -0.00470683 -0.08873568 +Os 6.24582558 12.31475466 22.57383642 0.00836948 -0.06863379 0.04969259 +Os 6.42887997 2.88125005 20.32960903 0.01127002 0.04718440 -0.14568992 +Os 6.46599209 7.39039704 17.55046494 -0.02432180 -0.09263575 0.93609640 +Os 6.46599209 11.93617403 20.17497067 0.25848908 -0.05286412 -0.23278159 +Os 2.11905631 6.57811682 21.37195655 -0.03481003 0.06788259 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-0.39830552 -0.61825475 2.47143729 +Os 6.46599209 0.65234855 10.94265654 0.00291101 -0.89667989 1.32569544 +Os 6.46599209 5.19812569 13.56716229 0.02809567 0.74810111 -0.71772579 +Os 6.46599209 9.74390269 16.19166803 -0.04816710 -0.38450245 -0.36853861 +Os 6.46599209 2.84462004 12.20836512 0.00369158 -1.34775118 0.95485916 +Os 6.46599209 7.39039704 14.83287085 0.01614624 0.35173765 -0.12416463 +Os 6.46599209 11.93617403 17.45737627 0.12104211 0.10018930 -0.42767064 +Os 6.46599209 2.84462004 14.92595952 0.05217769 -0.19479064 -0.64882738 +Os 6.46599209 7.39039704 12.30145395 -0.02797170 0.41438803 1.49878756 +Os 6.46599209 11.93617403 14.92595936 0.01700039 0.93128932 -2.43871363 +Os 2.15533070 6.60589511 16.19166795 -0.02120704 0.00629239 -0.16860813 +Os 2.15533070 11.15167224 13.56716240 -0.00932466 0.60373184 0.61323393 +Os 2.15533070 2.06011811 13.56716222 0.05506979 0.36648876 -0.59923958 +Os 2.15533070 4.41362376 14.92595939 -0.00520361 0.23354462 -0.86270900 +Os 2.15533070 8.95940076 17.55046512 0.03434149 0.03404880 -1.09364483 +Os 2.15533070 13.50517789 14.92595926 -0.00559157 -1.08000052 -0.96774822 +Os 2.15533070 4.41362376 12.20836530 -0.01131410 0.29055343 2.23412581 +Os 2.15533070 8.95940076 14.83287072 0.03312365 0.70503936 -1.95045067 +Os 2.15533070 13.50517789 17.45737648 0.02056454 -0.29999417 0.25901976 +N 2.16243174 11.62447278 23.51139874 -0.09444827 0.17199614 0.20096941 +N 4.28453905 10.15589791 24.05986674 0.17554349 -0.06645598 0.53782704 +O 3.45611226 9.13203273 24.33459453 0.20543585 0.36773887 -0.24762903 +O 5.04328899 10.51212123 24.96983666 -0.49627521 -0.21812057 -0.67960741 +O 1.96555745 12.50030242 24.52828871 0.06548162 -0.20717261 -0.41919335 +O 1.13241713 10.58826718 23.53061931 0.23214284 -0.02270134 0.02205430 +99 +Lattice="11.92069983 0.0 -0.0 0.0 13.74268088 6.88241925 0.0 0.0 34.41209627" Properties=species:S:1:pos:R:3:forces:R:3 energy=-637.28642656 stress="0.005764755651838307 0.00019394505946843986 0.0002720423231381108 0.00019394505946843986 0.012219101218831118 0.0018096039989350969 0.0002720423231381108 0.0018096039989350969 0.0077989056560823335" free_energy=-637.36004731 dataset=OC2020 index=73 pbc="T T T" +Ti 2.97735774 5.50731463 23.91065004 0.23297453 -0.09982328 0.55474020 +Ti 11.86462963 5.53444708 21.93082592 0.04438317 0.04169673 0.02304124 +Ti 2.94509508 2.07331566 20.23633982 -0.00175469 0.07033926 0.04494034 +Ti 0.26725267 2.16057509 21.81894057 0.04397886 0.06231106 -0.07843849 +Ti 2.98017496 5.57476344 20.21710669 0.11939790 -0.19665068 -0.06037431 +Ti 0.00000000 5.57476344 18.49650188 -0.04214510 0.00500994 -0.37688667 +Ti 2.98017496 2.13909322 16.77589707 0.06935575 0.07373495 -0.43895740 +Ti 0.00000000 2.13909322 18.49650188 -0.20953340 -0.17320309 0.40123206 +Ti 2.98017496 5.57476344 16.77589707 0.18083628 -0.05912846 0.49550911 +Ti 0.00000000 5.57476344 15.05529225 0.07901686 -0.68948011 1.78544263 +Ti 2.98017496 2.13909322 13.33468744 -0.09032225 -0.68473139 1.81327607 +Ti 0.00000000 2.13909322 15.05529226 -0.17147698 -0.06000501 0.42624344 +Ti 2.75076037 12.47797549 26.97604585 -0.07122844 0.05226598 -0.04335607 +Ti 0.03944226 12.41822548 25.40762633 -0.02259545 0.01578401 -0.01534250 +Ti 2.83930328 8.97892320 23.71096827 0.01856966 0.02778277 -0.07354218 +Ti 0.11988624 9.08246138 25.23992256 0.06811518 0.08632541 -0.04099655 +Ti 2.98017496 12.44610388 23.65831632 0.17747978 -0.19914648 0.44839319 +Ti 0.00000000 12.44610388 21.93771151 -0.10189701 0.07159269 -0.47260783 +Ti 2.98017496 9.01043366 20.21710669 0.11562721 -0.18453166 -0.40528403 +Ti 0.00000000 9.01043366 21.93771151 -0.02215108 -0.28206070 0.47841280 +Ti 2.98017496 12.44610388 20.21710669 0.17745485 -0.09908614 0.45984977 +Ti 0.00000000 12.44610388 18.49650188 0.09720640 -0.67914472 1.80544740 +Ti 2.98017496 9.01043366 16.77589707 -0.06260034 -0.69386029 1.81229860 +Ti 0.00000000 9.01043366 18.49650188 -0.18249502 -0.05308464 0.45152425 +Ti 8.88778829 5.57291697 23.44837459 -0.01889216 0.13118163 -0.04192069 +Ti 5.73584654 5.32796413 22.80814002 0.12349181 0.02988623 0.36238730 +Ti 8.90983062 2.10256847 20.18800741 -0.05881496 -0.00011521 0.01540234 +Ti 6.19390873 2.12955319 21.76485033 0.02712531 0.17976885 0.05200341 +Ti 8.94052487 5.57476344 20.21710669 0.66329883 -0.20503519 0.17687091 +Ti 5.96034992 5.57476344 18.49650188 -0.13250775 0.00148531 -0.76898601 +Ti 8.94052487 2.13909322 16.77589707 0.05888085 0.03222085 -0.44003477 +Ti 5.96034992 2.13909322 18.49650188 -0.10664242 -0.11909294 0.42875650 +Ti 8.94052487 5.57476344 16.77589707 0.11396958 -0.07362829 0.46096595 +Ti 5.96034992 5.57476344 15.05529225 0.04941106 -0.67263892 1.83780245 +Ti 8.94052487 2.13909322 13.33468744 -0.08632640 -0.70842294 1.78785340 +Ti 5.96034992 2.13909322 15.05529226 -0.15100034 -0.05491098 0.49187669 +Ti 8.69073650 12.47358828 26.97596608 0.02295197 0.08336822 -0.06935438 +Ti 5.99676885 12.42105688 25.40553221 0.06021556 -0.03640573 -0.02466151 +Ti 8.89423405 8.96456444 23.68620409 0.01648351 0.00816095 0.00861281 +Ti 6.31394112 9.09414541 25.37206845 0.01654905 0.02005180 -0.12152363 +Ti 8.94052487 12.44610388 23.65831632 0.16847726 -0.15130588 0.34391628 +Ti 5.96034992 12.44610388 21.93771151 -0.10294898 0.03869787 -0.41620504 +Ti 8.94052487 9.01043366 20.21710669 0.00026104 -0.02770691 -0.40188119 +Ti 5.96034992 9.01043366 21.93771151 0.03831995 -0.15646900 0.08640735 +Ti 8.94052487 12.44610388 20.21710669 0.16791650 -0.07967634 0.42392199 +Ti 5.96034992 12.44610388 18.49650188 0.09443107 -0.68866081 1.81669278 +Ti 8.94052487 9.01043366 16.77589707 -0.07294441 -0.66265247 1.81867551 +Ti 5.96034992 9.01043366 18.49650188 -0.21664290 -0.10977390 0.47867403 +H 5.18902342 3.73117826 24.63891702 -0.14053885 -0.00885214 0.23798210 +Se 0.85866339 4.01296410 23.78301509 0.07856703 -0.03318102 -0.11513304 +Se 3.89353743 3.75369015 21.96244878 0.12847534 -0.00321840 0.02566704 +Se 2.06448151 0.45320915 22.07568130 -0.02381033 0.10281128 -0.17054773 +Se 4.98559882 0.39573946 20.28578023 -0.02258875 0.05886178 -0.03175454 +Se 0.99339161 3.85692833 20.21710670 0.22762264 0.17557668 -0.40304371 +Se 3.97356657 3.85692833 18.49650188 -0.11462797 0.08872483 -0.02446293 +Se 1.98678334 0.42125811 18.49650188 -0.15600646 0.03045341 -0.45558088 +Se 4.96695830 0.42125811 16.77589707 0.04977684 0.05333288 0.02981774 +Se 0.99339161 3.85692833 16.77589707 -0.12476885 0.45806165 -0.67007721 +Se 3.97356657 3.85692833 15.05529225 -0.06033775 0.10557124 -1.11802610 +Se 1.98678334 0.42125811 15.05529226 0.14168134 0.45874062 -0.67985575 +Se 4.96695830 0.42125811 13.33468744 0.05340598 0.11928579 -1.10466291 +Se 0.89809694 10.84087739 27.23796154 0.01226271 0.05457771 -0.14207181 +Se 3.96092610 10.77530062 25.47945415 0.02537794 -0.00844455 -0.04605582 +Se 1.99811707 7.56429300 25.64152308 -0.09853492 -0.01498809 -0.18291657 +Se 4.94811704 7.56091505 23.84115515 0.00625170 -0.02206317 -0.06216279 +Se 0.99339161 10.72826877 23.65831632 -0.13517284 0.36302696 -0.35496287 +Se 3.97356657 10.72826877 21.93771151 -0.17557081 0.07417785 0.10365092 +Se 1.98678334 7.29259855 21.93771151 0.02705953 -0.11606880 0.23762194 +Se 4.96695830 7.29259855 20.21710669 0.04379901 0.02596507 0.35765317 +Se 0.99339161 10.72826877 20.21710669 -0.19089692 0.48985001 -0.66785480 +Se 3.97356657 10.72826877 18.49650188 -0.04850738 0.15733823 -1.13344799 +Se 1.98678334 7.29259855 18.49650188 0.16731869 0.36360434 -0.64094935 +Se 4.96695830 7.29259855 16.77589707 0.03002978 0.12492248 -1.11130583 +Se 7.35553348 3.52534396 23.65471152 -0.09233915 -0.00429282 -0.12440219 +Se 9.97797718 3.82907975 21.92541311 0.03509206 0.03795831 -0.05983025 +Se 8.05546453 0.42319857 21.99805140 -0.09455910 0.09247920 -0.10848779 +Se 10.95162037 0.44410243 20.29400906 -0.02278968 0.04085423 -0.03530298 +Se 6.95374153 3.85692833 20.21710670 0.05522395 0.23745945 -0.06762862 +Se 9.93391649 3.85692833 18.49650188 -0.01552843 0.10384199 -0.08463527 +Se 7.94713326 0.42125811 18.49650188 -0.18291970 0.06415425 -0.41638839 +Se 10.92730822 0.42125811 16.77589707 0.07940954 0.06359661 0.04826351 +Se 6.95374153 3.85692833 16.77589707 -0.13553444 0.41276841 -0.64395666 +Se 9.93391649 3.85692833 15.05529225 -0.02191472 0.10006323 -1.08835241 +Se 7.94713326 0.42125811 15.05529226 0.15000980 0.44685442 -0.63812556 +Se 10.92730822 0.42125811 13.33468744 0.05066738 0.10431909 -1.08741096 +Se 6.86307090 10.78832277 27.26359243 0.05297865 0.17355370 -0.04680920 +Se 9.90572403 10.75618496 25.46919611 0.02310648 -0.01218627 -0.06133906 +Se 8.03688051 7.32588305 25.47962146 -0.01278116 0.04043225 -0.15093317 +Se 10.93958308 7.30512266 23.72109830 -0.00024699 0.00869954 0.00865252 +Se 6.95374153 10.72826877 23.65831632 0.23010718 0.12519323 -0.22826237 +Se 9.93391649 10.72826877 21.93771151 -0.09121061 0.14358656 0.07748491 +Se 7.94713326 7.29259855 21.93771151 -0.50504631 -0.18305517 0.03139417 +Se 10.92730822 7.29259855 20.21710669 -0.06399390 0.19422507 -0.06276757 +Se 6.95374153 10.72826877 20.21710669 -0.15714669 0.41756221 -0.65480192 +Se 9.93391649 10.72826877 18.49650188 -0.03431667 0.13901361 -1.09454454 +Se 7.94713326 7.29259855 18.49650188 0.17084427 0.36434759 -0.69863702 +Se 10.92730822 7.29259855 16.77589707 0.05255721 0.13970685 -1.10130698 +N 3.94375385 5.03570857 25.47119635 -0.40315894 0.39385170 -0.75299678 +N 4.88891479 4.72371054 24.59160802 0.11196357 0.12571371 -0.13721322 +50 +Lattice="8.38507604 0.0 0.06126629 4.07085352 8.28043757 0.52870104 0.0 0.0 32.3120299" Properties=species:S:1:pos:R:3:forces:R:3 energy=-234.72470884 stress="0.010341914439948868 -0.0006129995203085666 0.0005792924437610169 -0.0006129995203085666 0.00958890429466439 0.0008690168748716271 0.0005792924437610169 0.0008690168748716271 0.007027256810412198" free_energy=-234.72470884 dataset=OC2020 index=74 pbc="T T T" +Tl 7.51310033 4.99454962 13.17808750 0.01134094 -0.04120721 -0.51401152 +Tl 5.46415311 1.77437944 14.76419045 0.00428884 0.08066779 -0.07079226 +Tl 9.56204763 8.21471979 11.59198423 -0.12699254 0.00627349 0.20361224 +Tl 5.43711215 3.61447675 18.46509772 -0.19419512 0.20630184 -0.13517552 +Tl 3.47017973 0.35571253 20.37541257 0.05047578 0.01088291 -0.27366466 +Tl 7.48605937 6.83464692 16.87899477 -0.01971526 0.00984216 0.19069196 +H 3.97253349 3.35913885 23.95612563 -0.08256240 0.27436149 -0.19917498 +H 3.95896415 5.30236023 26.08855940 0.13521968 -0.77120241 -0.90104808 +H 3.11242606 6.08384242 23.16100123 -0.32814310 0.10298586 0.23469070 +H 4.83420544 6.08451993 23.23270364 0.63723973 0.37832040 0.31029170 +Pd 9.33965592 3.15307387 11.79901595 0.34223639 -0.06026278 0.71918050 +Pd 11.36156214 8.21334127 13.91382026 0.07715700 0.09036282 0.00491636 +Pd 9.31261492 4.99317109 15.49992321 0.01965864 0.04641771 0.12951247 +Pd 3.66463856 1.77575805 12.44235474 -0.04714838 0.35583981 -0.17886465 +Pd 5.68654486 6.83602545 14.55715873 0.02335881 -0.02269264 -0.14341610 +Pd 3.63759756 3.61585527 16.14326200 -0.01229764 -0.01457179 0.16300862 +Pd 10.35060901 5.68320753 12.85641810 0.01907679 -0.19002106 -0.05541844 +Pd 8.30166180 2.46303735 14.44252105 -0.03089480 -0.02208844 -0.00491673 +Pd 10.32356801 7.52330475 16.55732537 -0.05309636 0.00332488 -0.05922810 +Pd 4.67559165 4.30589171 13.49975689 -0.04379149 -0.10429670 -0.34480335 +Pd 2.62664447 1.08572162 15.08585985 -0.13869278 -0.10668441 0.00957695 +Pd 6.72453895 7.52606189 11.91365362 0.39063883 0.09125211 0.87684163 +Pd 6.47510624 4.30451318 15.82159261 -0.06567232 0.03535078 0.05237941 +Pd 6.50214724 2.46441596 12.12068534 -0.08499541 -0.11952974 0.59972292 +Pd 8.52405354 7.52468336 14.23548933 0.00963905 -0.07518843 0.07895868 +Pd 7.26366762 1.77300092 17.08602648 0.12200878 0.13213706 -0.22949006 +Pd 9.28557392 6.83326831 19.20083047 -0.03206882 -0.07303878 -0.12890800 +Pd 7.20109416 3.49679707 20.63821925 0.24249472 0.04439611 -0.05514647 +Pd 1.58865034 0.39568510 17.72936495 0.41833791 0.27224790 -0.46473901 +Pd 3.61565317 5.68720193 19.91634076 0.06543314 -0.18597074 0.33190245 +Pd 1.46965396 2.15513392 21.15483183 0.02003936 0.20970936 0.14848709 +Pd 8.27462071 4.30313457 18.14342864 0.21411377 0.02706263 0.01606222 +Pd 6.24918395 1.03925379 19.65562597 -0.08318483 0.06249304 0.03040572 +Pd 8.08512747 6.08874510 21.60373424 0.00160940 -0.35738252 0.26865200 +Pd 2.59960347 2.92581884 18.78676711 0.05964336 0.06844763 -0.37604768 +Pd 4.72216713 8.16324826 20.68903527 -0.12040569 -0.42139188 0.24088963 +Pd 4.64855069 6.14598901 17.20066416 0.02133669 -0.01756263 0.00849875 +Pd 4.53865134 2.75911773 20.95262261 -0.22048590 0.59529855 0.30118276 +Pd 4.42615894 1.08434301 17.40769588 -0.07678431 -0.04741787 -0.00298136 +Pd 6.44806524 6.14461040 19.52249987 -0.34746893 0.10015530 -0.55422491 +C 3.94606487 4.41965681 24.25181396 0.06982219 -1.71691038 0.96413538 +C 3.98428151 5.39795068 23.14012148 -0.29758844 0.21593627 -0.12350117 +Se 3.33408285 4.07450101 11.29700056 -0.30539812 -0.23999605 0.51882275 +Se 1.28513555 0.85433083 12.88310383 0.01962684 0.20413174 -0.41535463 +Se 3.30704185 5.91459823 14.99790782 -0.01039480 0.00218654 -0.14346376 +Se 9.64317063 2.69442814 16.64527739 0.05824361 -0.03003666 0.14291327 +Se 11.66507693 7.75469553 18.76008138 -0.32109759 -0.10929099 -0.15101556 +Se 9.51197746 4.45679159 20.47873558 0.07537904 0.17555861 -0.27592745 +O 4.03867596 4.41344424 25.63060305 -0.14312121 1.60369962 -0.44393947 +O 4.02539263 4.75808881 21.91257116 0.07777695 -0.67890027 -0.30008226 +70 +Lattice="9.87059129 0.0 -0.0 0.0 14.71651722 3.15496717 0.0 0.0 45.15271057" Properties=species:S:1:pos:R:3:forces:R:3 energy=-255.8582956 stress="0.002596354812569239 -0.00013058384280725113 7.596986400864102e-05 -0.00013058384280725113 0.002844339538374071 -0.00018068622787383517 7.596986400864102e-05 -0.00018068622787383517 0.002299877773874954" free_energy=-255.86010337 dataset=OC2020 index=75 pbc="T T T" +Tl 3.84313900 1.07058645 19.17714586 0.00926063 0.13285102 -0.13399429 +Tl 3.84313900 8.42884506 28.28008135 0.00733601 -0.26356104 -0.08987205 +Tl 1.09215664 12.10797437 25.30609742 0.03436382 0.04038728 -0.03876637 +Tl 1.49599600 5.04834435 31.32287771 0.12334991 0.12475919 -0.22648717 +Tl 6.79368922 14.66930958 32.22209461 -0.00839413 0.00878812 0.02841725 +Tl 6.02745229 6.28767216 22.48542368 0.00523732 -0.06085884 0.05843306 +Tl 8.77843465 2.60854285 25.45940762 -0.03465007 -0.06036035 0.17361194 +Tl 8.77843465 9.96680146 19.51143929 0.05947144 -0.03321508 0.24155996 +Tl 6.86426167 0.07473165 22.91793744 -0.05322547 -0.05369223 -0.09048487 +Tl 6.86426167 7.43299026 16.96996911 0.10012375 -0.46659425 0.42769978 +Tl 7.94162526 8.24154147 25.49568357 -0.04908149 0.06462233 0.10957114 +Tl 7.94162526 0.88328286 16.39274807 -0.32188070 0.13524140 0.21524498 +Tl 2.88924052 3.22409842 28.18720008 0.02495968 0.10146135 0.01311565 +Tl 3.00632962 10.15410505 22.29583753 0.03720556 -0.01679597 -0.12957661 +Tl 1.92896603 3.60439765 21.71861649 0.03741228 0.00150689 0.01624585 +Tl 1.69238325 10.55351266 30.41420037 -0.17516374 0.11945460 -0.06297328 +Tl 3.00632962 14.64178557 27.84756760 0.08440344 -0.02066264 -0.08796508 +Tl 3.00632962 7.28352696 18.74463210 -0.04529586 0.06865724 0.30569865 +Tl 1.92896603 6.47497575 25.26982147 -0.00647961 -0.02502450 0.03542983 +Tl 1.92896603 13.83323436 19.32185314 0.31385685 -0.21659525 0.15345256 +Tl 6.86426167 11.92067078 22.52169918 -0.11771778 0.08254877 -0.01054858 +Tl 6.69464079 4.71477786 28.60274539 -0.14847813 0.18825091 -0.05244982 +Tl 7.94162526 11.11211957 29.04688855 -0.15903505 -0.04905279 -0.02520258 +Tl 7.94162526 3.75386096 19.94395305 -0.01764443 0.00252078 -0.14303748 +As 9.58371647 0.20112049 19.87996950 0.01971163 0.11482469 -0.05677720 +As 9.55191382 7.53442621 28.97393518 -0.01123049 0.02449153 -0.00492849 +As 5.22217046 11.23850840 26.00892061 0.03746592 -0.09110583 -0.36257818 +As 5.22217046 3.88024979 16.90598556 -0.21948276 0.05900668 -0.26573905 +As 0.26593554 14.33520446 30.91058655 0.28187968 0.10086861 -0.09931204 +As 0.28687482 7.15713812 21.78260004 -0.04571977 0.09428198 0.09954178 +As 4.64842083 3.47800882 24.75658443 0.16125671 0.10418379 -0.06953331 +As 4.64842083 10.83626743 18.80861610 -0.02855210 0.36072175 -0.36646248 +H 2.28142214 13.86162164 34.10738009 -0.02038503 0.20605169 0.16290863 +H 2.65156576 12.02491876 32.66627805 0.06395113 -0.02762668 0.12289977 +C 3.35187987 13.76795763 33.81406665 -0.22994617 -0.45248233 -0.43765198 +C 3.47370458 12.75558324 32.69605207 0.20060634 0.34969203 -0.24106219 +Se 7.18774977 0.42766714 19.69684283 0.37948235 0.00343047 -0.12561845 +Se 7.18774977 7.78592575 28.79977832 0.29697206 -0.09586524 -0.08663695 +Se 7.61813716 11.46505506 25.82579394 -0.20473560 0.01754579 -0.08279237 +Se 7.61813716 4.10679645 16.72285889 -0.11935788 0.28215136 0.15045800 +Se 2.79446172 14.16529638 31.11840349 -0.39112020 0.02604947 0.05638602 +Se 2.68284152 6.93059147 21.96572671 -0.36521559 0.00294458 -0.23193906 +Se 2.25245413 3.25146216 24.93971065 0.25943337 -0.01443273 0.00825946 +Se 2.25245413 10.60972077 18.99174277 0.04219949 -0.03012799 0.16723532 +Se 4.24558354 12.93252832 24.63957791 -0.00339118 -0.04342080 0.01026162 +Se 4.00896632 5.79028934 29.75796317 0.02541545 0.01388897 -0.15375000 +Se 0.68971211 9.25339901 27.61356230 0.03185985 -0.30924175 0.05836503 +Se 0.68971211 1.89514040 18.51062681 -0.09699484 -0.43258379 0.27722939 +Se 5.62500775 1.78398890 26.12592667 -0.07373426 0.12423179 -0.10598426 +Se 5.62500775 9.14224751 20.17795880 0.11790194 -0.28727107 -0.01295173 +Se 9.18087918 5.46311821 23.15194273 0.10044427 0.29178534 -0.28538129 +Se 9.21196691 12.63109505 32.18632702 -0.01996295 0.13943536 -0.09759134 +Se 0.29795979 0.47247864 22.19251454 -0.05097251 -0.02731629 -0.18566546 +Se 0.28785813 7.85950363 31.22264451 -0.01826075 -0.04398031 -0.12100846 +Se 4.63733586 9.03422313 25.25883599 0.03565658 -0.04866162 0.02206896 +Se 4.63733586 1.67596452 16.15590050 0.32333910 -0.13514691 0.31366288 +Se 9.58478269 1.76608405 28.53635485 -0.14461967 -0.06571263 -0.07924791 +Se 9.57263150 9.36142340 22.53268465 0.07250133 -0.24231249 -0.21113766 +Se 5.23325543 3.20665066 22.44403894 -0.18644937 0.04301946 0.20169272 +Se 4.82290662 10.86086403 31.09286495 0.12554569 0.29826330 0.02962521 +Se 9.57263150 14.24403858 28.57299005 0.28740065 -0.09896840 0.29808233 +Se 9.57263150 6.88577997 19.47005500 0.04968468 -0.07003683 0.13575579 +Se 5.23325543 5.68229409 25.50666904 -0.09557806 -0.31768768 -0.06664425 +Se 5.23325543 13.04055270 19.55870071 -0.27117457 0.05437621 0.07416016 +Se 0.29795979 12.71335243 22.28485206 -0.00565823 0.27494798 -0.05041673 +Se 0.29795979 5.35509382 28.23281993 -0.21720014 0.09160878 0.01554842 +Se 4.63733586 11.50986656 28.32146610 0.12323255 0.08552572 0.64336140 +Se 4.63733586 4.15160795 19.21853060 0.14159055 -0.00775302 0.20699554 +O 4.26311884 14.38957758 34.33715445 0.21951394 0.07336677 0.00791744 +O 4.70799310 12.33969947 32.37330254 -0.27723741 -0.19959663 0.05127247 +44 +Lattice="8.06426244 0.0 0.0 -4.03213122 9.19039795 0.0 0.0 0.0 36.76159179" Properties=species:S:1:pos:R:3:forces:R:3 energy=-183.50395898 stress="-0.0030785989546752474 2.1717487041238945e-05 1.187870285518025e-05 2.1717487041238945e-05 -0.0016163050667328774 0.0005062546909434968 1.187870285518025e-05 0.0005062546909434968 -0.004302510978195395" free_energy=-183.50395898 dataset=OC2020 index=76 pbc="T T T" +Mn 2.01606561 0.00000000 18.84031579 -0.00104597 0.01284891 0.15877294 +Mn 0.00000000 0.00000000 14.24511682 0.00800235 0.02749045 0.54675988 +Mn 0.00000000 4.59519897 18.84031579 -0.00632593 0.04383461 0.13806507 +Mn 6.04819683 4.59519897 14.24511682 -0.00580891 0.04818922 0.54679214 +Mn 6.04819683 0.00000000 18.84031579 0.00493487 0.01255069 0.16193181 +Mn 4.03213122 0.00000000 14.24511682 -0.00320897 0.03867878 0.53454787 +Mn 4.03213122 4.59519897 18.84031579 0.00105467 -0.00688509 0.18619837 +Mn 2.01606561 4.59519897 14.24511682 0.01064481 0.04994551 0.55449146 +H 0.00036725 1.71488212 26.56556837 0.00715864 0.14706681 -0.11098271 +Au -0.00052982 2.80023724 22.62108155 -0.00410188 -0.02741935 -0.30253312 +Au 2.01606561 2.76519076 17.95269613 0.00405403 0.02609649 -0.03071131 +Au 2.01606561 1.83000821 15.13273648 0.00273830 0.15920003 -0.78945125 +Au -0.00000000 1.83000821 19.72793545 -0.00549503 0.18256414 0.52571737 +Au 0.00000000 0.88761948 17.01030758 0.01619452 0.12495425 0.07573625 +Au 2.02389827 0.92749992 21.64971641 0.00130454 0.05759202 0.18238326 +Au 1.96700244 3.75987406 20.67070008 0.03274434 -0.21600045 0.43234642 +Au -0.00000000 3.70757950 16.07512503 0.00846709 -0.33231524 -0.69357649 +Au -2.02119093 7.38328265 22.50163395 0.00981870 -0.00215835 -0.13792584 +Au 0.00000000 7.36038974 17.95269613 -0.02727170 0.01728922 0.04339181 +Au -0.00000000 6.42520719 15.13273648 0.00650680 0.17340533 -0.74573284 +Au -2.01606561 6.42520719 19.72793545 -0.02431956 0.11876044 0.27831681 +Au -2.01606561 5.48281845 17.01030758 0.02669588 0.11624122 0.02210431 +Au -0.00183168 5.54323622 21.69175917 0.00309696 0.03812077 0.15543236 +Au -0.00077506 8.34407608 20.68489336 -0.00500572 -0.19182863 0.31672754 +Au -2.01606561 8.30277847 16.07512503 0.00446288 -0.31329205 -0.73226667 +Au 4.03107770 2.81866380 22.43695487 -0.00679656 -0.04901433 -0.10594855 +Au 6.04819683 2.76519076 17.95269613 -0.04870562 0.02326075 -0.02781449 +Au 6.04819683 1.83000821 15.13273648 -0.01155603 0.15872526 -0.79463684 +Au 4.03213122 1.83000821 19.72793545 0.00089286 0.15863514 0.21914549 +Au 4.03213122 0.88761948 17.01030758 0.00256021 0.09719955 0.03973687 +Au 6.03849036 0.92759017 21.64919844 0.02237780 0.06829853 0.18710211 +Au 6.09515455 3.75940672 20.67005932 -0.03266219 -0.21554819 0.43922492 +Au 4.03213122 3.70757950 16.07512503 0.01379178 -0.33050651 -0.73095454 +Au 2.01846541 7.38306144 22.50069175 -0.01215865 -0.00811146 -0.13185609 +Au 4.03213122 7.36038974 17.95269613 -0.02353648 0.04722041 0.03965762 +Au 4.03213122 6.42520719 15.13273648 -0.00939879 0.15634992 -0.73941400 +Au 2.01606561 6.42520719 19.72793545 0.02984960 0.12090157 0.26909441 +Au 2.01606561 5.48281845 17.01030758 0.00162228 0.11220671 0.03127395 +Au 4.03122790 5.53636585 21.67548408 0.01148474 0.01220311 0.13046881 +Au 4.03141116 8.35478951 20.68617450 -0.00069112 -0.18179418 0.33021587 +Au 2.01606561 8.30277847 16.07512503 0.00129851 -0.32350158 -0.73189408 +C 0.00035971 2.59230697 25.88351732 -0.05064817 0.09250865 -0.19337811 +C -0.00059115 2.53008614 24.50314786 0.02750416 0.04551416 0.60444325 +O 0.00125194 3.81443322 26.26515227 0.01947596 -0.28947723 -0.15100201 +45 +Lattice="10.49645655 0.0 -0.0 -0.0 9.30556968 -0.0 0.0 0.0 31.48936965" Properties=species:S:1:pos:R:3:forces:R:3 energy=-219.54139868 stress="0.005112953218546927 3.6162055573542422e-06 0.0003658818711930115 3.6162055573542422e-06 0.006933597024061631 -7.245961431020777e-06 0.0003658818711930115 -7.245961431020777e-06 0.0020740165265554725" free_energy=-219.54139868 dataset=OC2020 index=77 pbc="T T T" +Hf 8.60406163 2.73989155 18.42431525 -0.00666747 -0.00110049 -0.04399251 +Hf 7.13763401 2.74020599 13.20285031 -0.03659153 -0.00078409 0.10224375 +Hf 3.37878627 2.73929990 19.76034717 -0.05193413 0.00111644 -0.02822058 +Hf 1.88940574 2.74020599 14.67226711 -0.03175002 0.00089649 -0.10975045 +Hf 8.60160472 5.86475833 18.49186026 0.00006296 0.02673802 0.01266754 +Hf 7.13763401 5.84206251 13.20285031 -0.05859934 -0.01908115 0.13522521 +Hf 3.31708831 5.79568728 19.75638297 0.05047538 -0.00959069 -0.09153876 +Hf 1.88940574 5.84206251 14.67226711 -0.08810348 0.02667277 -0.03520846 +Hf 8.60177172 8.92002820 18.49253791 0.00019334 -0.02580157 0.01011365 +Hf 7.13763401 8.94391904 13.20285031 -0.05883393 0.01894658 0.13549988 +Hf 3.31635744 8.98846248 19.75627717 0.05479424 0.01189770 -0.09168908 +Hf 1.88940574 8.94391904 14.67226711 -0.08721589 -0.02865519 -0.03454097 +In 3.06205192 1.18927767 17.20842755 0.03708707 0.06448009 -0.16466071 +In 7.43440463 1.18927767 15.91491793 0.01500584 0.03256442 0.19106193 +In 4.60147357 1.18927767 14.37549649 -0.10383010 0.00527954 -0.19150823 +In 6.00956849 1.17477252 19.24160578 0.00080326 0.02682992 -0.04974195 +In 0.00000000 1.18927767 16.56167274 -0.01539745 -0.01094996 0.19786327 +In 5.24822827 1.18927767 11.31344436 -0.49976857 0.01961331 0.02569347 +In 0.57855146 1.23606515 19.76888866 0.01551760 0.01905088 -0.09932938 +In 8.31028019 1.18927767 10.66668987 0.36275541 0.01468162 0.05155016 +In 2.18617636 1.18927767 11.96019917 0.32983920 0.02125300 0.01888461 +In 9.84970184 1.18927767 13.49962093 0.00400387 0.05326130 0.04050446 +In 3.06205192 4.29113420 17.20842755 0.03707606 -0.06548951 -0.16421010 +In 7.43440463 4.29113420 15.91491793 0.01433827 -0.03184669 0.18951939 +In 4.60147357 4.29113420 14.37549649 -0.10373820 -0.00458672 -0.19089686 +In 6.00967965 4.30396668 19.24203435 0.00112913 -0.02458574 -0.04985813 +In 0.00000000 4.29113420 16.56167274 -0.01422266 0.00950468 0.19661396 +In 5.24822827 4.29113420 11.31344436 -0.49903674 -0.01857262 0.02503600 +In 0.57920990 4.24126677 19.76913522 0.01366719 -0.01424014 -0.09907313 +In 8.31028019 4.29113420 10.66668987 0.36172239 -0.01423885 0.05119894 +In 2.18617636 4.29113420 11.96019917 0.32897642 -0.02020065 0.01877031 +In 9.84970184 4.29113420 13.49962093 0.00407374 -0.05275698 0.03889683 +In 3.06205192 7.39299083 17.20842755 -0.05381250 -0.00220117 -0.16983271 +In 7.43440463 7.39299083 15.91491793 -0.01609385 -0.00137810 0.16471422 +In 4.60147357 7.39299083 14.37549649 -0.09976991 -0.00096651 -0.19198045 +In 5.83353525 7.39233004 18.91106911 -0.02413450 -0.00091743 -0.02650780 +In 0.00000000 7.39299083 16.56167274 0.00353541 -0.00001271 0.40679412 +In 5.24822827 7.39299083 11.31344436 -0.52266929 -0.00062979 0.05923648 +In 0.75164947 7.39146211 19.90006896 -0.09379833 -0.00083119 -0.06548105 +In 8.31028019 7.39299083 10.66668987 0.36796728 -0.00084800 0.01038766 +In 2.18617636 7.39299083 11.96019917 0.32774273 -0.00095802 0.02843842 +In 9.84970184 7.39299083 13.49962093 0.05435808 -0.00102592 0.00750940 +C 8.48800735 7.39116377 21.41742297 -0.08920947 -0.00076973 0.17025352 +C 8.80692381 7.39237768 20.13874736 -0.00456972 -0.00106848 0.13195492 +O 8.15967945 7.39001286 22.56139430 0.17462222 0.00130131 -0.52261077 +82 +Lattice="11.88571456 0.0 -0.79924541 -1.19720863 13.45166585 -2.63774885 0.0 0.0 34.49913961" Properties=species:S:1:pos:R:3:forces:R:3 energy=-408.68222511 stress="0.005725285758707284 -0.0017206298195909864 -0.0004583000778237296 -0.0017206298195909864 0.006740452606659333 5.000653421093786e-05 -0.0004583000778237296 5.000653421093786e-05 0.004652056354609866" free_energy=-408.68222511 dataset=OC2020 index=79 pbc="T T T" +Sr 3.86018005 4.98761176 18.59834965 0.00737988 0.04842029 -0.01682895 +Sr 2.26941464 0.84225400 21.78119217 -0.08837985 -0.00180368 -0.03473282 +Sr -0.55560937 9.59329373 15.51287038 0.01242412 0.01082851 0.09530068 +Sr 3.80536510 5.10940516 11.52581968 -0.01980080 -0.40278897 0.41625933 +Sr 2.22348218 0.62551659 14.83821927 0.03201913 0.05685639 -0.08150911 +Sr 2.36397826 12.37776045 15.57482294 0.01950779 0.02512530 0.03807807 +Sr 0.89635316 7.56942967 19.04588391 0.00720158 0.05053995 -0.09195867 +Sr 5.14306970 3.40998317 14.90017221 -0.04408029 -0.18456235 -0.08100676 +Sr 2.36397826 12.37776045 8.67499502 0.16603831 0.62343850 1.35502573 +Sr 0.78209533 7.89387188 11.98739495 -0.02189866 0.40875799 0.17173844 +Sr 9.76676720 5.03633652 18.11268212 -0.04479582 0.04171874 0.08314262 +Sr 8.13911126 0.77820577 21.28164334 0.06063799 -0.03464258 -0.09105326 +Sr 5.38724791 9.59329373 15.11324768 -0.05017934 0.06944236 -0.01421094 +Sr 9.74822238 5.10940516 11.12619697 -0.07079582 -0.42323486 0.43681753 +Sr 8.16633946 0.62551659 14.43859656 0.04511126 0.06699900 -0.05646116 +Sr 8.30683554 12.37776045 15.17520023 0.01081727 -0.01540558 0.09446288 +Sr 6.77764854 7.89112733 18.54137823 0.07893651 0.01858957 -0.03318184 +Sr 11.08592698 3.40998317 14.50054950 -0.03926687 -0.19579075 -0.10302130 +Sr 8.30683554 12.37776045 8.27537231 0.17835536 0.63486284 1.35203418 +Sr 6.72495261 7.89387188 11.58777225 -0.03529361 0.40329963 0.18388655 +P 1.09949952 2.92447112 17.92321875 -0.15767984 -0.38167471 -0.27120554 +P 4.26263036 11.83930076 18.17599117 -0.00868503 0.00202800 0.02638097 +P 2.68138245 7.40835969 14.61081882 -0.07297273 -0.04282773 0.20220959 +P 1.09949952 2.92447112 11.02339083 -0.20246493 -0.07746623 0.87430091 +P 4.26326525 11.89224840 11.29841886 -0.02465425 -0.28805714 -0.11978727 +P 0.33080031 1.13407080 19.08509754 -0.00737808 0.05355772 0.02286569 +P 3.64230846 10.02924675 19.40389611 -0.00152870 0.15199443 -0.10761124 +P 1.90607800 5.59491721 15.80222376 0.10925373 0.09923978 0.01793958 +P 0.32419507 1.11102864 12.21479543 -0.32469873 0.57428941 -0.60497611 +P 3.48796080 10.07880592 12.48982381 0.32226389 -0.44811307 -0.15612220 +P 2.13288601 4.20225548 21.29946393 0.02354430 0.00331961 -0.16545303 +P 3.64950141 8.41146467 11.02430884 -0.26698114 0.00211925 -0.17135117 +P 3.64950141 8.41146467 17.92413676 -0.18486064 -0.15368858 0.04648968 +P 2.06761849 3.92757596 14.33670846 -0.24879230 0.48077252 -0.10782598 +P -0.71147294 12.89535324 15.01135954 -0.11955315 0.06325476 -0.05778584 +P 3.16104886 2.30606454 17.35625853 -0.01684526 -0.08848567 0.09146525 +P 0.38195742 11.27384182 18.03090926 0.34087411 0.27952855 0.19648005 +P 4.74293179 6.78995312 14.04385859 0.12808162 -0.01303538 0.08459658 +P 2.95430419 6.05113301 21.58292616 -0.04348964 -0.02968920 -0.15774488 +P 0.38195742 11.27384182 11.13108134 0.11842386 -0.08353499 -0.00990426 +P 5.29893338 0.10792379 15.40168302 0.15471835 -0.03982813 0.16050459 +P 2.51984184 9.07570093 16.07633378 0.18609428 -0.30443556 0.02201201 +P 0.93795891 4.59181236 12.48890580 0.17579757 -0.14939855 -0.31951226 +P 0.99102438 4.51985725 19.42137569 0.02903906 -0.07823639 -0.02866575 +P 5.29515867 0.08899151 22.08172629 -0.05932097 -0.07122023 -0.08254378 +P 4.20550302 1.72943521 19.28196087 -0.19021812 0.14097316 -0.14359086 +P 1.46280666 10.41408976 19.81284288 -0.01311617 0.12749052 0.05434526 +P -0.15547146 6.21332378 16.36918399 -0.04620581 -0.03728503 -0.06932353 +P 4.20550302 1.72943521 12.38213295 0.27050858 -0.22182621 -0.29576538 +P 1.42641146 10.69721249 13.05678403 -0.05380789 0.12969244 -0.30130845 +P 7.04235680 2.92447112 17.52359605 -0.13991678 -0.22938245 -0.29987028 +P 10.22815466 11.78797888 17.87900933 -0.09228709 -0.11516075 -0.19032835 +P 8.62423973 7.40835969 14.21119611 -0.18753032 -0.12130001 0.06595085 +P 7.04235680 2.92447112 10.62376812 -0.20542771 -0.04301642 0.85380294 +P 10.20612253 11.89224840 10.89879616 -0.03029012 -0.29120316 -0.12103924 +P 6.25993218 1.14168055 18.67744031 0.04479309 -0.02097911 0.03899939 +P 9.35656474 10.04010359 19.02722347 0.04634835 0.05561188 -0.07261405 +P 7.84893528 5.59491721 15.40260106 0.08752948 0.11857743 -0.02078380 +P 6.26705235 1.11102864 11.81517273 -0.42289004 0.62093671 -0.64542347 +P 9.43081808 10.07880592 12.09020111 0.29555294 -0.43403282 -0.15116214 +P 8.11921554 4.12792225 20.82583561 0.04386679 -0.01878734 -0.03669149 +P 9.59235869 8.41146467 10.62468614 -0.23811540 0.01019242 -0.15937906 +P 9.59235869 8.41146467 17.52451406 -0.15758278 0.06386080 -0.02223004 +P 8.01047577 3.92757596 13.93708575 -0.22711198 0.46859548 -0.13866363 +P 5.23138434 12.89535324 14.61173683 -0.17756655 0.08905035 -0.08805006 +P 9.10390614 2.30606454 16.95663582 -0.02246946 -0.14620893 0.03532854 +P 6.32481470 11.27384182 17.63128656 0.35544062 -0.11673496 -0.10426423 +P 10.68578907 6.78995312 13.64423589 0.10490801 -0.01050652 0.14284235 +P 9.06331766 5.89896817 21.17469619 -0.01399400 -0.03764664 -0.14834212 +P 6.32481470 11.27384182 10.73145863 0.12732126 -0.07717469 -0.01965324 +P 11.24179066 0.10792379 15.00206031 0.13675517 -0.08016683 0.19286000 +P 8.46269912 9.07570093 15.67671108 0.29938024 -0.41213143 0.17280941 +P 6.88081619 4.59181236 12.08928309 0.13507751 -0.14716889 -0.32098898 +P 6.94731266 4.55956294 18.99725854 0.04292737 0.05319824 -0.06812857 +P 11.14990657 0.16097138 21.50354857 0.10867569 0.06157743 0.06468422 +P 10.14836030 1.72943521 18.88233817 -0.09471184 0.18504537 -0.15324483 +P 7.33561624 10.71372280 19.54347719 0.04941884 -0.07765955 -0.08570129 +P 5.78738582 6.21332378 15.96956129 -0.02008526 0.00231572 -0.02843063 +P 10.14836030 1.72943521 11.98251024 0.22329666 -0.20075939 -0.28209801 +P 7.36926874 10.69721249 12.65716133 -0.04496625 0.13182993 -0.28037302 +C 1.45862556 11.75360019 20.99063198 -0.18933468 0.57447054 0.24751297 +N 1.25204180 12.69261888 21.68494597 0.14370404 -0.65535003 -0.62922397 +54 +Lattice="14.95814692 0.0 -0.0 -7.47907346 8.07859899 0.92107129 0.0 0.0 33.14269246" Properties=species:S:1:pos:R:3:forces:R:3 energy=-218.81190884 stress="0.003706532646216479 9.960304496286907e-05 -0.00017875591634647326 9.960304496286907e-05 0.0049704568875955975 -0.0001951445277262156 -0.00017875591634647326 -0.0001951445277262156 0.0027376473374139502" free_energy=-218.81190884 dataset=OC2020 index=80 pbc="T T T" +Ca 2.49302454 4.87803661 15.75417701 0.07703938 -0.07712965 0.26280259 +Ca 9.97209792 2.18517030 19.12967460 -0.17386894 0.19972349 0.24113419 +Ca -4.98604892 7.57090299 12.37867943 0.03396955 -0.53318009 0.19138557 +Ca 12.46512246 2.18517030 13.60589274 -0.04852695 -0.04493993 0.48363495 +Ca -2.49302454 7.57090299 17.90246162 0.03273117 0.03958254 0.22130264 +Ca 4.91611809 4.90097353 21.51789158 -0.01052749 -0.01779680 -0.15642054 +Ca -2.49302439 4.87803661 15.75417701 -0.08145398 -0.07716356 0.29432027 +Ca 4.98604900 2.18517030 19.12967460 0.09598663 0.04163678 0.10735381 +Ca 4.98604892 7.57090299 12.37867943 -0.04138103 -0.53529727 0.19330068 +Ca 2.49302446 2.18517030 13.60589274 0.04750798 -0.04955530 0.48661790 +Ca 2.49302454 7.57090299 17.90246162 -0.05069818 0.02136821 0.23879238 +Ca 9.95805589 4.84910634 21.90235849 -0.13472187 -0.10649806 0.02134860 +Ca 9.37680750 2.84831777 15.53653097 0.19788217 -0.08030858 0.24064066 +Ca 2.06901784 0.25238909 19.36892224 0.14557425 -0.09110280 0.08789231 +Ca 1.89773397 5.54118408 12.16103338 0.11856468 0.16820842 0.18793586 +Ca 0.00000000 2.16503205 10.86924470 -0.00197893 0.18686488 0.19424409 +Ca 0.00000007 7.55076474 15.16581358 -0.00314239 -0.02470194 0.22190950 +Ca 7.47907346 4.85789844 18.54131117 0.05843774 -0.04109875 0.42529848 +Ca -5.58133949 6.90775552 15.97182339 0.48935431 -0.08191812 0.22539770 +Ca 2.02967073 4.29017530 19.36335245 0.08749338 0.04046002 0.11579658 +Ca 9.37680750 1.52202283 11.67525451 0.16507373 0.24191283 0.16864302 +Ca 5.58133957 2.84831777 15.53653097 -0.19092431 -0.08852595 0.24779098 +Ca 12.88624956 0.29876808 19.29366605 -0.10494541 -0.17741560 0.02838488 +Ca -1.89773397 5.54118408 12.16103338 -0.11903904 0.15809158 0.19439411 +Ca -0.00000000 2.20530855 16.34254045 -0.00118388 0.17266166 0.05187529 +Ca -0.00476656 7.82713466 21.01463962 0.01021426 0.07939083 0.21349771 +Ca 7.47907353 4.89817486 12.96704286 0.00137246 -0.12167070 0.11451305 +Ca 5.58133949 6.90775552 15.97182339 -0.47712484 -0.07104251 0.21577676 +Ca -2.08791955 4.33568689 19.42555578 -0.04698088 0.04724696 0.15512770 +Ca 5.58133957 1.52202283 11.67525451 -0.16455120 0.24716695 0.17618398 +As 12.04302823 1.88833576 16.73986453 0.38994302 -0.06367570 -0.39589683 +As -2.82645681 7.15717653 20.83633578 -0.04187684 -0.01889407 -0.17213119 +As 4.56395470 4.58120206 13.36436694 -0.19484286 -0.03065473 -0.32373396 +As 0.00000000 0.24506802 13.27591248 -0.00654719 -0.16012955 -0.35640046 +As 0.00000007 5.63080070 17.57248136 -0.03229309 -0.35932763 -0.17517101 +As 7.43238325 2.87799814 20.82528384 0.02121413 0.11974621 0.04942787 +As -2.91511876 7.86773754 14.76848950 -0.02191772 0.16472882 -0.39723771 +As 4.56395470 5.17487116 18.14398708 0.06260006 0.18093364 -0.63179586 +As 11.95431154 2.27005869 21.23025955 -0.01507463 0.28381891 -0.04303690 +As 2.91511884 1.88833576 16.73986453 -0.43017624 -0.08425069 -0.31525995 +As 2.83234778 7.16129742 20.85171453 0.03030165 -0.00274030 -0.19270397 +As 10.39419222 4.58120206 13.36436694 0.20734464 -0.03254515 -0.33870928 +As 0.00000000 4.12527259 13.93587300 0.00384295 0.08867725 -0.33767923 +As 7.47907346 1.43240621 17.31137058 0.01158560 0.09960980 -0.33607239 +As 7.43868833 6.50816354 20.97621149 0.04765183 -0.00245393 -0.08769986 +As 2.91511876 7.86773754 14.76848950 0.01900547 0.14689451 -0.38524894 +As -4.56395470 5.17487116 18.14398708 -0.11242248 0.23696967 -0.71313531 +As 3.05417164 2.37219932 21.25967312 -0.01886161 0.22898718 -0.10110884 +H 7.57016596 3.20835863 24.85381320 0.08977942 0.08263939 0.15208132 +H 6.59953846 4.23131826 23.72243237 0.32649916 -0.25695095 0.10941114 +C 7.57286179 3.63220597 23.83356816 -0.00340517 0.22726810 -0.51943179 +C 7.44280878 2.43097549 22.86454023 0.04420306 -0.75456693 -0.49797350 +O 8.68090455 4.38179873 23.50915006 -0.25039282 -0.42427538 0.11383444 +O 7.45136791 1.23492041 23.14050175 -0.03631272 0.90522201 0.04479651 +78 +Lattice="11.76159825 0.0 0.0 0.0 11.66852429 0.0 0.0 0.0 31.11606477" Properties=species:S:1:pos:R:3:forces:R:3 energy=-544.72275103 stress="0.01385919980464616 -0.00011885470523525443 -0.00015212048836307673 -0.00011885470523525443 0.014228032630146341 4.468848756777466e-05 -0.00015212048836307673 4.468848756777466e-05 0.0063958774313429305" free_energy=-544.72275103 dataset=OC2020 index=81 pbc="T T T" +H 3.22975393 7.36498432 21.72308568 -0.09692846 0.03780791 -0.11500764 +H 1.71156295 8.32672346 21.62908063 0.09215936 -0.09595855 -0.09441141 +Ru 0.00000000 1.94475409 12.64090131 0.00300588 -0.00309837 0.79461869 +Ru 0.00000000 0.00000000 14.58565536 -0.00387817 0.01252998 -0.98416539 +Ru 11.76115366 1.96020251 16.64916729 0.01173448 -0.02126818 -0.14120894 +Ru 11.75336184 0.01337446 18.36859467 -0.00873296 -0.00639868 0.15199829 +Ru 0.00000000 5.83426215 12.64090131 -0.00863463 -0.00911665 0.77541218 +Ru 0.00000000 3.88950806 14.58565536 0.04930311 -0.01276255 -0.97580515 +Ru 11.75497541 5.82889812 16.65585631 0.02182888 -0.00784695 -0.11038968 +Ru 11.74927151 3.87045686 18.37240919 -0.00101963 0.04896102 0.19004165 +Ru 0.00000000 9.72377020 12.64090131 -0.01012991 -0.02034418 0.72792250 +Ru 0.00000000 7.77901623 14.58565536 0.09790825 0.02695093 -0.89637499 +Ru 0.01997543 9.72792140 16.64572648 0.02905111 0.00255743 -0.13657314 +Ru 11.70825517 7.78425797 18.34278607 0.03968147 -0.03110418 0.17792635 +Ru 3.92053271 1.94475409 12.64090131 -0.01757223 0.01044332 0.77734855 +Ru 3.92053271 0.00000000 14.58565536 -0.04367504 -0.02254842 -0.88462127 +Ru 3.91267867 1.95748106 16.63562745 -0.01294411 -0.00255303 -0.13220477 +Ru 3.92844709 0.03193897 18.35084264 -0.01391098 -0.03097208 0.15016400 +Ru 3.92053271 5.83426215 12.64090131 -0.01939807 0.02960054 0.69612598 +Ru 3.92053271 3.88950806 14.58565536 -0.07903619 -0.09461487 -0.96725012 +Ru 3.91769252 5.84798900 16.65725778 -0.01050188 -0.02791398 -0.09543266 +Ru 3.92581649 3.88540342 18.36968684 0.00966425 0.01007176 0.15710542 +Ru 3.92053271 9.72377020 12.64090131 -0.02224348 -0.02640659 0.71723965 +Ru 3.92053271 7.77901623 14.58565536 -0.07218771 0.03950848 -0.96191969 +Ru 3.91277135 9.73733125 16.64979179 -0.03228461 -0.01873102 -0.07987526 +Ru 3.95417982 7.75211503 18.41308784 -0.05907881 0.05445410 0.17262201 +Ru 7.84106554 1.94475409 12.64090131 0.02313427 0.00355348 0.71518307 +Ru 7.84106554 0.00000000 14.58565536 0.02702023 0.00880294 -1.06119450 +Ru 7.84113246 1.95033864 16.63643367 -0.00231447 0.01665885 -0.08896682 +Ru 7.84163221 0.00634569 18.36350844 0.00279973 -0.00972549 0.11773990 +Ru 7.84106554 5.83426215 12.64090131 -0.02529157 0.00447096 0.83902030 +Ru 7.84106554 3.88950806 14.58565536 -0.01943902 -0.01100559 -1.05257991 +Ru 7.83705601 5.83807845 16.61023456 -0.00429779 -0.01713496 -0.10304168 +Ru 7.82730929 3.89629611 18.36583343 0.00375626 0.01634301 0.12100390 +Ru 7.84106554 9.72377020 12.64090131 -0.05189811 0.01020525 0.79607298 +Ru 7.84106554 7.77901623 14.58565536 0.06920467 0.01339258 -1.14751407 +Ru 7.84446452 9.73534631 16.60787099 -0.01022432 -0.01569477 -0.10728451 +Ru 7.84825834 7.78437092 18.35897638 0.01028359 0.01791020 0.15060185 +Pt 1.96026641 1.94475409 14.58565536 -0.03951561 -0.00692136 -0.14118072 +Pt 1.96026641 0.00000000 12.64090131 0.01040171 0.00681643 0.53455426 +Pt 1.96617826 1.95188507 18.45796903 0.00833030 0.01646714 -0.09172341 +Pt 1.95799243 11.65216747 16.52937604 0.00327739 -0.00430623 -0.04623111 +Pt 1.96026641 5.83426215 14.58565536 -0.00714505 0.01922403 -0.15682573 +Pt 1.96026641 3.88950806 12.64090131 -0.00626010 -0.01721052 0.59176602 +Pt 1.95174925 5.83041025 18.61713299 -0.01504312 0.00665964 -0.03556212 +Pt 1.95835198 3.93388474 16.53818500 0.00056236 0.00846588 -0.05108167 +Pt 1.96026641 9.72377020 14.58565536 0.01904257 -0.00728444 -0.15818013 +Pt 1.96026641 7.77901623 12.64090131 0.00538825 0.00776943 0.58968234 +Pt 1.85676600 9.74685895 18.56290018 0.11020111 -0.05588098 -0.01231143 +Pt 1.95891442 7.77134628 16.53063936 -0.02486043 0.00746726 -0.05502660 +Pt 5.88079913 1.94475409 14.58565536 -0.04857788 0.02260741 -0.21331224 +Pt 5.88079913 0.00000000 12.64090131 -0.00127758 0.00491353 0.55027743 +Pt 5.87900713 1.95143513 18.45828953 0.00706750 -0.00754472 -0.07809617 +Pt 5.88501401 0.00797952 16.50873147 0.01764970 0.01940321 -0.07436160 +Pt 5.88079913 5.83426215 14.58565536 -0.00041288 0.05406906 -0.19709348 +Pt 5.88079913 3.88950806 12.64090131 0.00350233 0.01999930 0.56819799 +Pt 5.89346484 5.83947342 18.45100370 0.00930806 -0.02087727 -0.05974952 +Pt 5.87644628 3.89660077 16.50894399 0.03668772 -0.00288796 -0.07282644 +Pt 5.88079913 9.72377020 14.58565536 -0.03172475 -0.01006823 -0.21669496 +Pt 5.88079913 7.77901623 12.64090131 0.01207670 -0.01404652 0.55403742 +Pt 5.90736540 9.73119232 18.43207020 -0.03115919 0.00763341 -0.04887043 +Pt 5.86980968 7.78782340 16.51716361 0.03231007 0.01464517 -0.09782490 +Pt 9.80133184 1.94475409 14.58565536 0.05183154 0.01499908 -0.20416539 +Pt 9.80133184 0.00000000 12.64090131 0.00896523 -0.01113222 0.55914206 +Pt 9.79888542 1.94022798 18.46469383 -0.01013820 -0.00993512 -0.08711287 +Pt 9.80444795 0.00493427 16.51112709 0.00132630 0.00783296 -0.09517065 +Pt 9.80133184 5.83426215 14.58565536 0.02171338 -0.01918660 -0.26983603 +Pt 9.80133184 3.88950806 12.64090131 -0.00560633 0.00406412 0.57017990 +Pt 9.77470240 5.83589784 18.45037609 0.00736467 -0.00842850 -0.06372744 +Pt 9.79219178 3.88826839 16.51627431 0.00584840 -0.02610962 -0.08316130 +Pt 9.80133184 9.72377020 14.58565536 0.00101809 0.05621339 -0.24439703 +Pt 9.80133184 7.77901623 12.64090131 0.01213523 0.01760165 0.56375287 +Pt 9.78942780 9.73041753 18.44746985 -0.01184565 0.00866355 -0.06707721 +Pt 9.79100421 7.78258563 16.49979027 -0.00135633 -0.00609200 -0.11010011 +C 2.43580689 7.73126746 21.04067460 0.01980447 0.02791335 -0.03146563 +C 1.70223000 6.44596318 20.54557040 -0.14199237 -0.10884783 0.22022189 +O 3.03715412 8.55480367 20.05443505 -0.13008825 -0.11327131 -0.01301412 +O 1.05817688 5.79282056 21.34929151 0.23627726 0.21757879 -0.31795744 +30 +Lattice="9.04268587 0.0 0.69654497 2.14615394 9.40997363 1.39308994 0.0 0.0 29.25488883" Properties=species:S:1:pos:R:3:forces:R:3 energy=-128.88756552 stress="0.0027150460339559587 -0.0002609827122500476 -6.753421476464476e-05 -0.0002609827122500476 0.004745061150751252 0.0003268701922129558 -6.753421476464476e-05 0.0003268701922129558 0.004631612341400108" free_energy=-128.88756552 dataset=OC2020 index=82 pbc="T T T" +Ga 8.18528849 1.35063281 16.75809741 -0.14318737 -0.06257790 0.06624579 +Ga 8.94286730 4.95878754 15.88217489 -0.03127580 0.06190234 -0.09998381 +Ga 10.49030774 7.08369603 18.45297340 0.04797089 0.05842742 -0.02138142 +Ga 9.49423815 3.39630301 18.67043566 -0.13248893 -0.08473509 -0.10175702 +Ga 2.66007146 7.50732081 19.91106213 0.06952539 -0.16497034 0.53645777 +Ga 1.58034791 0.88942967 16.00097631 0.06260126 0.04400743 -0.05368933 +Ga 8.36096213 2.63034527 13.23435452 -1.27303909 -1.33439779 -0.37618715 +Ga 9.16576986 6.15908539 12.53780945 0.45511531 -0.27264752 -0.41482942 +Ga 9.70230834 8.51157879 15.32398953 0.18959957 0.78150550 -0.50544871 +Ga 2.29133920 4.42713495 15.32398943 0.21280581 -0.05234564 -0.86422335 +Ga 3.09614692 7.95587506 14.62744436 0.37382417 -0.49916394 -1.76591304 +Ga 1.75480071 2.07464154 12.53780934 0.98952077 0.75800244 0.82624753 +H 6.32629316 4.57015093 19.11181471 0.09700919 -0.04867745 -0.05658587 +H 3.61543095 7.07133735 22.06117133 -0.30068238 0.05284248 -0.13366993 +C 5.25054204 6.15140544 19.13108923 0.04662524 -0.41966694 -0.01648092 +C 5.02142104 7.35528415 19.18389615 -0.11436358 0.15935406 -0.01797880 +S 7.78389128 2.01753222 19.00171996 0.31805279 0.19692542 -0.25856877 +S 8.72671574 5.52595705 18.50687900 0.08338930 -0.18609595 -0.10839256 +S 9.06132820 8.82294579 17.71697763 0.20434737 0.05488564 -0.02112740 +S 2.53115609 2.85879017 17.20986669 -0.27254851 -0.06532003 -0.20039473 +S 3.25275525 6.32072389 16.40755719 -0.20619692 -0.00490590 0.01483028 +S 4.60172614 8.98476035 19.39685480 -0.02868757 -0.20434091 -0.03192486 +S 7.38474385 3.26547069 15.32398948 0.32316226 -0.35633922 0.37830636 +S 8.18955158 6.79421080 14.62744441 -0.15438328 0.02870418 0.77177326 +S 6.84820537 0.91297728 12.53780940 0.84930183 0.39964835 0.71678335 +S 3.26755747 3.79200953 13.23435447 -0.84286620 -0.10347782 0.46592720 +S 4.07236520 7.32074964 12.53780940 -0.91023462 0.47238564 1.53292730 +S 2.46274975 0.26326942 13.93089954 0.01158092 0.02370459 0.34820756 +O 5.38385792 4.85349615 19.04346169 -0.13167699 0.56264819 0.06473288 +O 2.71062173 7.01641623 21.68608877 0.20719918 0.20471877 -0.67390218 +57 +Lattice="8.2694906 0.0 0.0 -0.0 9.06485943 3.50413087 0.0 0.0 38.87428141" Properties=species:S:1:pos:R:3:forces:R:3 energy=-322.32972614 stress="0.011500146551133596 -0.0 -0.0 -0.0 0.01371988862814893 0.003621193752723121 -0.0 0.003621193752723121 0.007644464849252655" free_energy=-322.32972614 dataset=OC2020 index=83 pbc="T T T" +Al 1.03368632 4.13618830 20.44253475 0.13134361 0.24052467 -0.19282283 +Al 1.01774200 8.91673419 27.10239709 0.07422881 0.09507850 -0.11646420 +Al 3.10105897 4.92867113 17.88647347 -0.00000000 -0.12832760 -0.14818999 +Al 3.10105897 0.39624141 20.99369322 0.00000000 0.31664936 0.00701179 +Al 0.96774317 3.17675035 23.95273823 -0.03930421 -0.03627222 -0.19288800 +Al 1.03368632 7.72992544 20.82535090 0.07909012 0.23901133 -0.56042133 +Al 3.10105633 5.93771453 24.43756308 -0.00000000 -0.08156729 -0.09807233 +Al 3.10105897 1.33493399 17.50365694 0.00000000 0.18570489 -0.75771742 +Al 5.16843162 4.13618830 20.44253475 -0.13134361 0.24052467 -0.19282283 +Al 5.18437553 8.91673355 27.10239762 -0.07422881 0.09507850 -0.11646420 +Al 7.23580427 4.92867113 17.88647347 -0.00000000 -0.10432716 -0.15291985 +Al 7.23580427 0.39624141 20.99369322 -0.00000000 -0.00075869 0.32505358 +Al 5.23437552 3.17674690 23.95273767 0.03930421 -0.03627222 -0.19288800 +Al 5.16843162 7.72992544 20.82535090 -0.07909012 0.23901133 -0.56042133 +Al 7.23580279 6.16275946 24.07900750 0.00000000 -0.44879581 0.17681545 +Al 7.23580427 1.33493399 17.50365694 -0.00000000 0.29167137 -0.80618909 +H 2.18482712 5.12763246 27.85443603 0.58516701 -0.26112604 -0.00663342 +H 4.01727991 5.12764207 27.85445335 -0.58516701 -0.26112604 -0.00663342 +H 3.10105095 3.46013607 25.84060784 -0.00000000 0.65968768 0.21390660 +H 3.10105798 2.31447635 27.60073699 0.00000000 0.01752723 0.05400757 +H 3.99569291 3.05315498 28.96166721 -0.12424990 -0.09416092 -0.10882813 +H 2.20642612 3.05315670 28.96166788 0.12424990 -0.09416092 -0.10882813 +Pt 0.55170196 5.11483161 25.46597917 0.23955548 0.25300604 -0.36991265 +Pt 1.03368632 0.75273994 18.93299192 0.02490873 -0.02780371 0.20173936 +Pt 3.10105955 3.90037505 22.64823450 0.00000000 -0.12965043 -0.00420645 +Pt 3.10105897 8.31211949 19.39601630 -0.00000000 0.08039812 -0.06959340 +Pt 1.03368632 7.91799290 24.52549576 -0.02149778 -0.33408418 -0.07882282 +Pt 1.03368632 3.38556319 17.91414515 0.02055065 0.46114075 -0.70878620 +Pt 3.10105906 1.39626682 23.72703395 0.00000000 0.09155132 -0.23486469 +Pt 3.10105897 5.67929624 20.41486269 0.00000000 -0.16513168 0.14403277 +Pt 1.03368632 1.84843706 21.67268667 0.13355033 0.10260643 -0.00248572 +Pt 1.03368632 6.38086678 18.56546692 -0.00878999 -0.54157170 0.43283992 +Pt 3.10105856 7.75837143 26.37467728 -0.00000000 -0.11804626 0.12572862 +Pt 3.10105897 2.68399265 19.76354130 0.00000000 0.06946486 0.28313994 +Pt 1.03368632 5.75764636 22.51567457 0.21254961 0.33360585 0.03977879 +Pt 1.03368632 1.22521664 15.90432396 -0.02390226 0.21592657 0.62725482 +Pt 3.10105897 3.30721307 15.81333326 0.00000000 -0.83800496 1.67698575 +Pt 3.10105897 7.83964279 22.42468388 0.00000000 -0.37096817 0.36805843 +Pt 5.65041971 5.11482291 25.46598281 -0.23955548 0.25300604 -0.36991265 +Pt 5.16843162 0.75273994 18.93299192 -0.02490873 -0.02780371 0.20173936 +Pt 7.23580427 3.82995559 22.43386872 -0.00000000 -0.17057249 0.16384302 +Pt 7.23580427 8.31211949 19.39601630 0.00000000 0.08490499 -0.02518777 +Pt 5.16843162 7.91799290 24.52549576 0.02149778 -0.33408418 -0.07882282 +Pt 5.16843162 3.38556319 17.91414515 -0.02055065 0.46114075 -0.70878620 +Pt 7.23580411 1.35901234 23.61293269 0.00000000 -0.14863603 -0.28479975 +Pt 7.23580427 5.67929624 20.41486269 0.00000000 0.19603698 -0.06307346 +Pt 5.16843162 1.84843706 21.67268667 -0.13355033 0.10260643 -0.00248572 +Pt 5.16843162 6.38086678 18.56546692 0.00878999 -0.54157170 0.43283992 +Pt 7.23580427 7.61847535 26.49671558 -0.00000000 0.03513925 -0.19778675 +Pt 7.23580427 2.68399265 19.76354130 -0.00000000 -0.07994491 -0.05545945 +Pt 5.16843162 5.75764636 22.51567457 -0.21254961 0.33360585 0.03977879 +Pt 5.16843162 1.22521664 15.90432396 0.02390226 0.21592657 0.62725482 +Pt 7.23580427 3.30721307 15.81333326 -0.00000000 -0.84721966 1.63821222 +Pt 7.23580427 7.83964279 22.42468388 0.00000000 0.70447598 -0.69250382 +C 3.10105964 4.53521507 27.60342943 -0.00000000 -0.16837250 0.91421434 +C 3.10105947 3.14164296 28.32597965 0.00000000 0.89908756 -0.16583882 +O 3.10108453 4.41839442 26.15097924 -0.00000000 -1.12373864 -0.26170222 +56 +Lattice="8.9896205 0.0 0.41078173 2.08310655 13.22492784 0.65800358 0.0 0.0 35.48201482" Properties=species:S:1:pos:R:3:forces:R:3 energy=-332.86175192 stress="0.003097883894674292 0.0024305524306399867 -0.0011119491489711296 0.0024305524306399867 0.005924396946486763 -0.0015332466521533706 -0.0011119491489711296 -0.0015332466521533706 0.0032321217541011822" free_energy=-332.86175192 dataset=OC2020 index=84 pbc="T T T" +K 0.51903408 0.61991849 14.46466783 0.04628579 -0.03526179 0.27115809 +K 2.94119312 3.51287146 16.91609054 -0.01053857 -0.00047703 0.01151065 +K 1.48000628 2.82986331 22.32850310 -0.18304719 0.00514084 -0.03851711 +K 5.36335216 6.40582442 19.36751326 -0.08269206 0.01417851 -0.12377130 +K 1.56058736 7.23238241 14.79366962 0.05154847 -0.03811138 0.27589894 +K 3.98274640 10.12533538 17.24509233 0.00931424 -0.00487050 0.01797219 +K 3.61907366 9.32253663 22.02310222 0.11244724 -0.02163669 -0.09840594 +K 6.40490544 13.01828834 19.69651505 -0.07500492 -0.00021808 -0.08263965 +K 5.01384433 0.61991849 14.67005870 0.05608377 -0.03877202 0.27235124 +K 7.43600337 3.51287146 17.12148141 0.00287729 -0.00199805 0.00673376 +K 6.34450416 2.42703942 22.36784063 0.19168905 0.04405295 0.03361569 +K 9.85816241 6.40582442 19.57290412 -0.01429714 0.03896775 -0.06713933 +K 6.05539761 7.23238241 14.99906049 0.05457389 -0.03618631 0.28211493 +K 8.47755665 10.12533538 17.45048320 0.00240339 -0.01385450 0.02875285 +K 7.80900354 9.00474201 22.80683963 -0.02855988 0.05167626 -0.02625913 +K 10.89971569 13.01828834 19.90190591 -0.02327870 0.04277953 -0.01016875 +H 8.16413055 2.90187225 24.83526884 0.06609910 -0.14385188 -0.51969077 +H 7.01225401 8.33332737 25.82374297 0.00083377 -0.00843151 0.00794606 +H 5.76889948 9.61542884 25.70165662 0.18944355 -0.10263527 -0.11513043 +H 7.48261085 10.06949127 25.84748406 -0.03095849 -0.12014252 -0.11277325 +C 6.79542773 9.32662723 25.39249806 -0.23898753 0.18849471 -0.01289286 +N 3.10365853 6.39114740 17.30115941 0.24280723 0.28449336 -0.14878073 +N 4.48426429 2.67163644 19.42358034 1.45011165 1.60186702 -0.85157904 +N 0.68149949 3.49819443 14.84973670 1.44775096 1.57471291 -0.87563409 +N 2.51470630 5.44684510 21.55996228 0.50761638 0.96115211 -0.35678934 +N 2.77872772 0.63459552 16.53102168 -0.16229006 -0.22149680 -0.03918289 +N 0.70607651 3.52754848 18.77705352 -1.45456969 -1.65430598 0.92922453 +N 1.39812195 4.35410647 14.40860075 -1.46043597 -1.53742911 0.95795706 +N 3.03948828 6.43988350 21.22580816 -0.49607954 -0.92101276 0.34862815 +N 4.14521180 13.00361132 17.63016120 0.12848435 0.22790235 -0.13977986 +N 5.52581757 9.28410036 19.75258213 1.08914811 1.17799883 -0.57030499 +N 1.72305276 10.11065835 15.17873849 1.45719863 1.56742548 -0.88941510 +N 4.20445336 12.19159334 21.64038350 -0.15747888 0.98842292 0.31892183 +N 3.82028099 7.24705944 16.86002347 -0.22344389 -0.27053862 -0.04405128 +N 1.74762979 10.14001240 19.10605531 -1.12583749 -1.34074164 0.69260313 +N 2.43967523 10.96657039 14.73760254 -1.46658711 -1.52139044 0.97615571 +N 1.99136086 0.07763218 21.31373313 0.11844360 -0.98287997 -0.35990190 +N 7.59846878 6.39114740 17.50655028 0.19152318 0.26745017 -0.13418822 +N 8.97907454 2.67163644 19.62897120 1.40986947 1.58541782 -0.86520372 +N 5.17630974 3.49819443 15.05512757 1.45267312 1.58079187 -0.88311729 +N 6.85351400 5.25618806 21.71161739 1.11400389 1.01188266 -0.39531834 +N 7.27353797 0.63459552 16.73641254 -0.16218455 -0.22889839 -0.05201577 +N 5.20088676 3.52754848 18.98244439 -1.40778596 -1.65398519 0.90023453 +N 5.89293220 4.35410647 14.61399162 -1.46327769 -1.53809778 0.95647571 +N 7.65886218 6.05696088 21.46231355 -1.07081716 -1.02556958 0.32158441 +N 8.64002205 13.00361132 17.83555207 0.18208105 0.24891215 -0.12386869 +N 10.02062782 9.28410036 19.95797299 1.21245788 1.32860406 -0.55993386 +N 6.21786301 10.11065835 15.38412936 1.47760064 1.59131373 -0.91457635 +N 8.10192701 11.77595753 21.92174464 0.38497469 0.95017459 -0.11958846 +N 8.31509124 7.24705944 17.06541433 -0.20914638 -0.25246176 -0.05772712 +N 6.24244004 10.14001240 19.31144618 -1.16375890 -1.27440017 0.65844312 +N 6.93448548 10.96657039 14.94299341 -1.49072089 -1.54993460 0.98943255 +N 8.50487992 12.86075380 21.78969850 -0.36031457 -0.95416424 0.10768061 +N 4.52862905 7.21034810 23.95748402 0.18114089 -1.37743276 0.84166995 +N 4.65852223 6.25774768 24.55788374 -0.20206690 1.42852269 -0.89687397 +O 8.28492708 2.68787070 23.88488529 -0.06732518 0.10885204 0.27815386 +41 +Lattice="35.08553146 0.0 0.0 0.0 32.32420416 0.0 0.0 0.0 31.68101632" Properties=species:S:1:pos:R:3:forces:R:3 energy=-221.97633803 stress="-0.0004126607462726996 8.199517349991282e-05 -8.882965095879148e-05 8.199517349991282e-05 -4.893776939576723e-05 -5.987910368589496e-06 -8.882965095879148e-05 -5.987910368589496e-06 -0.00021870506375572748" free_energy=-221.97633803 dataset=SPICE index=0 pbc="T T T" +Si 16.38750689 17.45099837 16.29466028 1.59185113 0.01292520 -0.56307811 +H 12.49999983 16.52227614 16.01865970 0.29883203 0.21537947 0.29369384 +H 14.11325678 15.98332790 15.51113457 0.60780769 0.53509441 -0.79612714 +H 13.38943981 15.23068143 16.74928762 -0.60754051 -2.35425467 1.18694278 +H 17.05016417 12.75920801 14.62350124 -0.71964074 -0.32070160 0.46812016 +H 18.52717592 12.49999990 13.84273368 0.56032172 -0.09924819 -0.75805085 +H 18.59109439 12.63201583 15.57893638 -0.34830204 -0.17818080 -0.02004397 +H 22.58553163 18.95972833 16.89587726 0.66179652 -0.00730913 -1.37965951 +H 22.23690460 18.48801120 18.43998117 0.31134401 0.14909239 1.36461882 +H 21.27598767 19.82420426 17.68469750 0.34657845 -0.22633487 0.20684379 +H 13.82359975 16.91528707 18.47369421 -1.04219508 0.42699510 -0.11481200 +H 14.24924374 18.18734665 17.04765721 -2.00467476 -1.37035362 1.13133657 +H 16.82884148 17.15588129 13.00361951 -0.99646389 0.89651337 -0.96484886 +H 18.03589252 17.04365036 14.19476332 0.85798332 0.70499988 0.63649476 +H 18.75608446 15.77079949 17.88053149 0.87002089 -0.58426486 -0.26633312 +H 17.55621015 16.76541784 18.41525065 -0.99978645 0.42995899 1.36351606 +H 18.03680615 15.00988514 15.58548738 -0.80596744 -0.17819219 0.12512219 +H 19.24773590 14.79327838 14.52253575 1.70954177 0.21765752 -0.41454915 +H 20.37175704 18.00073514 16.18730250 -0.53593226 0.03887875 -0.83658503 +H 21.20414338 16.76073309 17.14830717 -0.88150519 1.21403785 0.20762606 +H 16.45934943 14.58558309 13.47436647 0.78990503 0.54259872 -0.70060580 +H 17.99324290 15.10266045 12.50000002 -0.42296929 -0.05103323 0.40161445 +H 19.82775026 17.50329343 19.18101630 -0.08605217 0.62505217 -0.30765708 +H 19.12077224 18.88846575 18.22082552 -0.37221729 -0.27881871 0.08366612 +H 17.15050844 19.73260296 15.70371302 0.37515223 0.08383656 0.10327678 +H 15.70911481 19.19667380 14.88069312 -0.74823394 0.44729731 -0.61990850 +H 15.63019447 19.76100010 16.60883744 -0.52858336 0.75257809 0.12284396 +C 13.49493358 16.18312251 16.36191876 -0.25638986 1.49615278 0.56048845 +C 18.09413696 13.02679392 14.67616872 0.37584630 -0.17269982 0.79784856 +C 21.75969084 18.83329997 17.55011465 -1.21548393 0.32944047 0.58991165 +C 14.18657642 17.06220510 17.45282319 -2.44770154 2.80948417 -2.02061382 +C 17.09575817 16.64097741 13.89145053 0.72373819 -2.49982651 -0.95819751 +C 18.40812054 16.79167446 17.78890239 1.20567540 1.18074862 0.12774833 +C 18.23016953 14.52244551 14.62823629 -0.02918824 -0.12339724 -0.50322554 +C 20.70116422 17.80546494 17.18885982 0.37741201 -1.28777119 0.51891883 +C 17.45097040 15.14346394 13.47280333 -1.51920739 0.74165502 1.33764350 +C 19.46173238 17.84074810 18.17434218 1.66302808 -1.47606330 0.25015573 +C 16.18506618 19.25419246 15.83874765 0.35753954 -0.83157501 0.85170335 +O 15.51022616 16.87508481 17.58723054 4.47893976 -1.45689951 -0.59565919 +O 16.11215950 16.65040411 14.89976256 -0.83076792 -0.44907241 -0.71774557 +O 17.99057886 17.07010255 16.48235224 -0.76451076 0.09562005 -0.19243399 +42 +Lattice="33.80664903 0.0 0.0 0.0 36.18574974 0.0 0.0 0.0 30.91350286" Properties=species:S:1:pos:R:3:forces:R:3 energy=-264.76324577 stress="0.00028805864098151244 -9.972600269264896e-05 -4.569999901973354e-05 -9.972600269264896e-05 0.00023072227193992023 1.0554329516777332e-06 -4.569999901973354e-05 1.0554329516777332e-06 0.00016755569674082216" free_energy=-264.76324577 dataset=SPICE index=1 pbc="T T T" +H 21.30664900 22.06658837 16.29167846 -0.24177708 -0.59913852 -0.05003151 +H 21.17630172 22.83541469 14.06045713 1.06672151 0.87912911 -0.49513564 +H 19.55395038 20.71725578 17.28988567 -0.97388747 -0.11366566 -1.47834054 +H 16.97277689 22.03435157 13.85944579 0.45950584 0.14590987 0.18122076 +H 19.34945295 17.14243118 14.82549770 -0.01518739 0.24581837 0.15710477 +H 19.91562676 18.70639811 15.70041970 -1.24985858 -1.08073849 -1.01095438 +H 18.55065525 18.74483750 14.46844891 0.33888296 -0.07907658 -0.20019391 +H 20.21156780 12.49999996 15.00806079 -0.37659316 0.47251275 0.12995751 +H 18.98650240 13.79292078 14.56705309 0.52643169 -0.52326253 1.09523145 +H 18.68034398 12.55832596 15.95053868 0.43403829 0.75769973 -0.82222895 +H 13.98336750 23.28645306 16.86626279 0.66638120 0.68301757 1.07679361 +H 12.50000003 23.15495368 16.01940037 -0.69448538 0.41094324 -0.45987853 +H 14.09457548 22.84510307 15.21680206 0.08478317 0.26778145 -0.79484186 +H 21.20822027 14.06867067 16.15659387 -0.01962522 0.71314776 0.73832998 +H 20.08731349 13.61436907 17.54273185 0.07999898 0.20873341 -0.54695862 +H 12.65681318 21.32139677 17.32727123 -0.15041908 -0.85358772 0.98216392 +H 12.86550704 20.72719166 15.66463083 -0.34651743 0.14363182 0.15038777 +C 18.50165454 15.63439260 17.18679903 -1.13817471 -2.18418638 0.60213795 +C 14.72902858 19.51954618 17.63167834 0.10954221 -2.29625500 0.60041263 +C 16.84125923 20.39424622 15.95273293 -0.52847263 -2.07523985 1.62033321 +C 15.90698713 18.63973961 17.52180433 2.05977200 0.36274963 -2.39038069 +C 17.73743394 16.87511728 17.21913548 0.38598175 1.85461087 -2.03438389 +C 16.92071127 19.03281419 16.60080236 0.80478821 -0.59657711 -0.02187648 +C 17.92870114 17.95844915 16.34821710 0.13334278 1.37588240 0.12468973 +C 20.37948610 21.86006436 15.73404246 0.28250304 -0.32807434 0.03440587 +C 20.28096879 22.48565192 14.49280009 2.20003366 -0.08112952 1.52304518 +C 19.35127817 21.07809356 16.22339950 -0.99180265 0.57117451 1.06987419 +C 17.94576369 21.98352398 14.37622218 1.00994390 -0.29104333 0.29360367 +C 19.12003799 22.68787526 13.89834982 -4.08949407 -1.04100823 -0.86087859 +C 18.07078068 21.10129007 15.49534199 0.43792016 1.00870868 -0.41910586 +C 19.02355246 18.11250672 15.22925031 -0.06647434 0.66391139 2.18677334 +C 19.45268358 13.20655531 15.42781175 -0.70591316 -0.31569318 0.77143923 +C 13.48994559 22.74912398 16.09773271 0.29316374 -1.01490102 -0.09070576 +C 20.17104478 14.09208393 16.53932190 0.15948242 -1.70929543 -1.23686148 +C 13.32770850 21.29175666 16.49361999 0.22469659 -0.08627772 -1.16464979 +S 16.17355019 16.95158826 18.04091191 0.18451400 1.27250899 0.21414083 +N 15.66730136 20.99516161 15.93655032 -0.44387957 0.80548238 0.76238087 +N 14.58843755 20.56919274 16.73937276 2.51107614 0.30402841 -1.01810763 +Cl 19.03759337 23.68574978 12.50000008 -0.20415128 0.11905933 -0.33729773 +O 17.88443776 14.66976518 17.66811269 0.71044593 -0.19173622 0.03446008 +O 13.86418723 19.14010856 18.41350278 -1.70530144 0.60634193 0.83581323 +O 19.75734133 15.45273326 16.60490582 -1.22193552 1.58810321 0.24811204 10 -Lattice="4.4058662403 0.000209249 -0.0003123792 0.00035617550000000003 7.4157970355 0.0020331066 -0.0005300802 0.0020316926 7.4159009099" Properties=species:S:1:pos:R:3 material_id=wbm-4-40059 energy=-49.982 dataset=MatBench pbc="T T T" -Y 2.20136401 2.45665673 1.24831604 -Y 2.20100208 6.16626278 2.45943570 -Y 2.20030135 1.25300693 4.95691090 -Y 2.20093225 4.95795923 6.16595688 -Zn 0.00902260 -0.00071218 0.00394605 -Zn 0.00821013 3.70873978 3.70989831 -Sn -0.00207462 4.73477179 1.02767754 -Sn -0.00275568 1.02885729 2.68120545 -Sn -0.00210138 6.39194040 4.73733996 -Sn -0.00295085 2.68315759 6.38938405 -4 -Lattice="3.9982492902 -0.0004137529 2.3080794372 1.3329104001 3.7679476047 2.3071347362 0.000297107 -0.0009519163 4.6156241543" Properties=species:S:1:pos:R:3 material_id=wbm-1-34203 energy=-34.97 dataset=MatBench pbc="T T T" -La 3.99843287 2.82529564 6.92297367 -Nb 1.33545267 0.94323953 2.30532762 -Tc 1.33210677 3.76749444 2.30792503 -Tc 2.66410729 1.88179090 4.61716820 +Lattice="28.04710873 0.0 0.0 0.0 32.48749679 0.0 0.0 0.0 30.02947809" Properties=species:S:1:pos:R:3:forces:R:3 energy=-49.80520359 stress="1.523325186695921e-05 -4.6510771055185785e-05 1.4261068164002511e-05 -4.6510771055185785e-05 4.862460167537605e-06 2.151895711896285e-05 1.4261068164002511e-05 2.151895711896285e-05 2.1349269210357462e-05" free_energy=-49.80520359 dataset=SPICE index=2 pbc="T T T" +H 12.91482972 12.50000005 14.52533933 -0.63301256 0.00833057 0.19396494 +H 12.50000008 14.07691943 14.69976916 -0.10678244 -0.22640859 -0.02865545 +H 14.20131918 13.03692968 12.49999998 -0.22949497 0.00163783 0.15835074 +H 14.81406886 13.72913947 14.03450931 0.12981435 0.02153102 -0.05291780 +H 13.77240933 14.71425914 12.96035969 0.50983670 -0.08494296 -0.24479017 +H 15.27527860 19.76220732 17.52947811 -0.21902610 0.13135889 -0.51671781 +H 15.54710865 19.95990739 16.00905861 -0.38782285 0.00863161 0.42561036 +C 13.95166934 13.69713961 13.34758951 -0.18978975 0.95478300 -0.29442023 +N 12.68036963 13.34915954 13.99939945 0.51880392 -0.67367048 0.26879758 +O 14.82943895 19.98749674 16.68169820 0.60747369 -0.14125090 0.09077785 +49 +Lattice="31.85844935 0.0 0.0 0.0 38.49835259 0.0 0.0 0.0 34.43316987" Properties=species:S:1:pos:R:3:forces:R:3 energy=-325.61411925 stress="-0.0001964162539351417 1.562357712316457e-05 -3.89914752150152e-05 1.562357712316457e-05 8.94116279942162e-05 -2.7270470329409518e-05 -3.89914752150152e-05 -2.7270470329409518e-05 7.100698420077707e-05" free_energy=-325.61411925 dataset=SPICE index=3 pbc="T T T" +H 15.86263606 16.30947058 12.49999991 0.11254085 0.09068197 0.04989487 +H 18.05077758 16.93572713 13.55084861 -0.08805404 0.14830052 0.16757217 +H 16.53354633 17.97186794 21.93316996 -0.11963470 0.41705359 0.21561007 +H 18.84085884 21.53409625 19.39030963 0.26256355 -0.17998556 0.44350487 +H 16.44272235 22.81739456 16.03306524 0.29353603 0.38003610 0.56820841 +H 13.74568383 16.77412452 13.75340862 -0.41886131 -0.30518167 -0.38705222 +H 15.98892136 19.44628671 19.97905107 0.02385279 -0.02434589 -0.22543639 +H 16.32300785 15.97028662 17.45569334 0.20032879 -0.09457661 -0.23567292 +H 18.03686754 18.09570405 15.76644851 0.93845116 0.26241697 0.50303218 +H 15.65822237 13.76674987 17.84283993 -0.37538688 0.02656562 -0.04196771 +H 16.84166150 12.50000007 18.27544485 0.07295658 0.28811593 0.30758145 +H 17.35670972 13.93829891 17.29631494 -0.41135298 -0.25220384 0.80223348 +H 14.88707936 21.62291580 18.29270344 0.15429126 0.57730521 0.40500178 +H 14.47010865 21.35589239 16.59931011 -0.11720728 -0.05786757 0.00477996 +H 13.59708583 19.78878114 19.05334181 0.06528372 -0.00590266 0.57425164 +H 12.67818588 20.16612082 17.62188504 0.04224002 -0.65320418 -0.44793621 +C 17.25444760 20.58924967 17.51765067 -0.91063492 -0.12159377 0.47408920 +C 13.64349817 18.01118015 16.34768180 1.48419590 0.87969445 -1.09916480 +C 15.90027618 16.79267226 13.47889981 -0.23917959 -0.11291768 0.48361010 +C 17.11749259 17.14613410 14.08727504 -0.03903601 -0.16350028 -0.74282016 +C 16.49185859 17.61238226 20.91481274 0.57828053 -0.77734074 -0.09322487 +C 18.43173136 22.35593714 18.82931995 -0.95524143 -0.35787619 -1.02690814 +C 17.05097501 23.08736696 16.92555372 -0.27688225 -0.39173566 -0.26387556 +C 14.70777842 17.00762935 14.17463406 -0.44149903 0.11700153 -0.09236570 +C 16.21415550 18.39176024 19.80370015 -0.10491924 0.21743586 -0.08584912 +C 16.47516572 16.44664483 18.41660122 -0.08483990 -0.22678564 -0.09665105 +C 17.12826712 17.77390749 15.32510274 -0.65660454 -0.19116208 -0.01627956 +C 18.66632105 23.68064274 19.14936628 -0.28025786 0.19953641 0.17843958 +C 17.32979092 24.43823719 17.22154848 0.42004749 -0.76719525 0.48154892 +C 18.11259157 24.71928941 18.36141966 0.12207639 -0.28102703 -0.10197185 +C 16.82535889 16.26808755 20.77255727 -0.09910789 -0.45431329 -0.19835808 +C 16.81323325 15.62645013 19.51252603 -0.60009917 -0.36785402 -0.55471959 +C 17.56951142 22.02359665 17.73576552 -0.51098879 2.49788257 0.00008213 +C 14.70972688 17.60148338 15.43554024 1.42077136 -0.80349257 -0.13840251 +C 16.19679678 17.81120469 18.52143197 0.48693935 0.29845109 1.01880086 +C 15.91466313 17.98275682 15.98284170 1.18429247 0.16134622 0.20477636 +C 16.68972377 13.58249752 18.14443766 0.70409203 0.75221598 -0.64694339 +C 15.68692173 18.62228067 17.34052300 0.33916449 0.06484249 -0.08672952 +C 14.74025970 20.86032542 17.54546888 0.18112251 0.31827619 -0.43596313 +C 13.67104394 19.85775286 17.97355513 0.79213034 0.27860861 0.19529178 +N 15.97889359 20.07383103 17.37082556 0.00859976 1.21321293 0.29565887 +N 14.24676658 18.64271136 17.42733143 -2.21655822 -0.76045671 -0.27848948 +O 18.19927778 19.83666462 17.62093296 1.86650541 -1.77863681 -0.21611615 +O 12.49999998 18.07736228 15.99166968 -3.02374700 -0.04580691 0.25753904 +O 16.97905393 14.24554579 19.39370095 0.21067281 0.56308907 0.46349783 +F 19.35844937 23.98444941 20.30407023 -0.32121625 0.02884339 -0.94133827 +F 16.88817579 25.50234706 16.47683442 0.13794093 -0.84744269 0.30073158 +F 18.35542750 25.99835252 18.67304604 0.11700118 0.41486860 0.22114495 +F 17.08773775 15.56519040 21.91242053 0.07143159 -0.17337601 -0.16264568 +45 +Lattice="33.0383059 0.0 0.0 0.0 30.79397607 0.0 0.0 0.0 35.10459711" Properties=species:S:1:pos:R:3:forces:R:3 energy=-272.0924296 stress="-0.00047393669970096725 -0.00012125895951658116 -8.095528814746765e-05 -0.00012125895951658116 -0.0001577149152718432 5.467056432034538e-06 -8.095528814746765e-05 5.467056432034538e-06 -0.0002397657942407045" free_energy=-272.0924296 dataset=SPICE index=4 pbc="T T T" +H 17.66007501 15.44652877 17.09994353 0.14634089 -0.20048714 -0.13810970 +H 12.73013072 16.23139085 13.57581408 0.78524056 -0.30354608 -0.03932699 +H 14.55484825 16.12169408 13.53408595 -0.42604456 -0.07221375 0.23982551 +H 14.03279412 13.97928542 12.50000001 0.38597104 0.06915171 -1.00978444 +H 12.50000009 13.89566561 13.32527749 0.00968557 -0.14389436 0.02561773 +H 12.61086970 15.37533617 15.80756076 -0.50853125 -0.22752563 0.05920384 +H 13.99053119 16.43469299 15.92679879 0.13069878 -0.09697061 0.05589456 +H 15.20143333 12.98744132 14.17468763 -0.06170070 -0.04399519 0.27113965 +H 13.63050319 12.50000008 14.81369380 -0.30126495 -0.48694186 0.33365885 +H 20.04376598 17.11091700 21.22018027 0.18075003 0.47743246 0.15058551 +H 18.43904690 17.68097724 21.79772250 0.05372508 0.35010021 0.29934077 +H 20.53830581 14.82379543 20.81459228 0.34175672 -0.16399704 -0.10035159 +H 19.26285474 13.57756938 20.88528627 0.13344248 -0.00322579 0.01500155 +H 20.39884683 16.64010636 18.89288625 0.49350168 -0.11042120 0.06908680 +H 19.14008803 16.58070478 17.70460266 -0.08244617 -0.10319406 0.28557982 +H 16.96338766 14.17998854 21.53577376 0.12485109 -0.06798963 0.04191797 +H 16.59338209 15.80658856 21.98163935 -0.82581157 0.73519165 0.95633567 +H 16.75018289 17.21367896 18.52716199 -0.41965444 0.20163213 -0.40739509 +H 16.48966957 17.69563394 20.22579025 -0.25799246 -0.13334096 -0.07625118 +H 17.42915707 13.54518212 19.29979276 -0.05620087 -0.24493647 0.31287591 +H 18.85785170 15.39912360 22.60459710 0.55455839 -0.11797261 0.76162765 +H 18.81999046 18.29397599 19.44309148 -0.31044539 0.36663802 0.05392970 +H 19.64280154 14.29405590 18.41032547 0.58990540 -0.76823387 -0.04934032 +H 15.73056163 15.38165879 19.79470264 -1.43815831 -0.75238667 -0.36590293 +C 14.14831982 13.61452923 17.02976592 -0.61647657 -1.20513447 1.54940473 +C 16.08471806 14.25188509 17.14853566 2.45435712 0.94375522 0.60892092 +C 13.62436929 15.63671821 13.91356314 -0.44211763 0.55333964 -0.95173328 +C 13.55993403 14.16775933 13.43769610 -1.01273624 0.57806336 0.47322066 +C 13.61470790 15.53126948 15.42460366 0.18659155 0.48952425 0.18565103 +C 14.22561922 13.35512663 14.53745608 0.86114101 -0.04733181 -0.50102915 +C 18.95759203 16.99170798 21.12944612 0.29197788 0.06551510 0.65951022 +C 19.47582297 14.63015952 20.63860065 0.43999042 -0.10073289 -0.17532017 +C 19.35055427 16.36912707 18.77914244 -0.21872613 -0.16043815 -0.24653119 +C 17.18886749 15.23433210 21.31250571 0.19602055 -0.23356865 0.27663520 +C 17.02366870 17.00275778 19.55713860 1.16255287 0.45929656 0.01504736 +C 14.44701783 14.29690557 15.72446642 -1.10762462 -0.23945551 -0.38639387 +C 17.64153556 14.57523816 19.01410418 -1.42495537 0.50202137 -0.56678493 +C 18.66970020 15.56477887 21.56079596 -0.98593161 -0.73161053 -1.74102302 +C 18.53308152 17.26970213 19.70318425 0.16087529 0.00483280 -0.36879158 +C 19.11435846 14.88399673 19.14195933 -0.14324570 1.03653248 0.92345963 +C 16.76626659 15.55142568 19.89674924 1.67951088 -0.50525564 -0.02299548 +N 15.24712399 13.57906381 17.85332363 -0.06361018 0.00152251 -0.22746334 +N 17.27290075 14.65373108 17.60677808 0.64453981 0.55898297 -0.58375940 +O 13.11602639 13.10407597 17.40429968 -2.07060955 -0.29165988 -0.58340482 +O 15.80765916 14.66821595 15.88936430 0.76629921 0.16292799 -0.08177876 +62 +Lattice="38.22175918 0.0 0.0 0.0 34.56980371 0.0 0.0 0.0 38.78194567" Properties=species:S:1:pos:R:3:forces:R:3 energy=-380.33008162 stress="-5.3945481963682396e-05 3.7158637335672206e-05 -1.9084962046651282e-05 3.7158637335672206e-05 -4.757458635361958e-05 3.5650588866712797e-05 -1.9084962046651282e-05 3.5650588866712797e-05 -0.00011081228979071619" free_energy=-380.33008162 dataset=SPICE index=5 pbc="T T T" +H 25.72175901 13.74543932 14.93985297 0.02411549 0.02078192 0.12703225 +H 12.50000017 15.60726904 19.72914558 0.05953355 -0.03224630 0.11240143 +H 18.93238321 12.49999991 13.94069742 0.09590130 -0.08483925 -0.03704553 +H 16.47012908 12.94264896 14.78658284 -0.07775956 -0.07393332 0.02726579 +H 23.17412741 13.38324457 12.50000010 0.02973609 -0.02223166 -0.18593241 +H 13.09326914 16.16671355 16.26915458 -0.13779272 0.07540633 -0.11041820 +H 24.21943442 14.00378015 16.60315129 0.19567061 0.01844568 0.17659773 +H 14.51963907 14.65881640 20.01851164 -0.07565408 -0.01765026 0.26180134 +H 20.78356926 13.49243156 13.08161643 -0.18729946 0.04511785 0.00351709 +H 15.19933891 15.41710711 15.17171626 0.09530422 0.01779809 -0.07885356 +H 18.80653157 21.56150773 21.43522038 0.25380219 0.09260857 -0.04093815 +H 15.69422201 20.66579755 23.14088603 -0.16391106 0.13720020 -0.19034021 +H 14.61174816 21.87189167 25.04248893 -0.13868898 0.43198549 -0.12134291 +H 13.51938633 20.53285694 24.58873319 -0.37567481 0.09495047 -0.21427826 +H 14.02404580 20.74087555 26.28194557 -0.02773286 -0.02729396 0.09801304 +H 16.11032128 20.51337721 20.99415293 -0.16271936 -0.15633943 -0.08951945 +H 16.85871671 21.93014145 20.25130337 0.03000368 0.04801830 -0.11999261 +H 16.16138785 22.06980380 21.87083161 -0.34716449 0.31733016 0.05092532 +H 14.80502642 16.38778330 21.53334607 -0.14717388 -0.00128384 -0.33252166 +H 16.04464713 15.23427848 22.09719135 0.06790091 -0.23468518 -0.24541704 +H 14.53160783 15.41227806 22.99016388 -0.22444800 -0.19692267 0.08630233 +H 17.77531309 16.39393430 21.36302159 -0.09999324 -0.24895876 -0.08882869 +H 18.72045464 17.86488256 21.39543554 0.28538107 0.10877956 -0.06146006 +H 18.64334797 16.84636212 22.84674437 0.21027171 -0.10426623 0.13287437 +H 16.42660175 16.61092309 24.10874456 0.13954530 0.01446271 0.30226308 +H 15.05335931 17.62627728 23.66962861 -0.12302788 0.28772853 0.32440334 +H 16.30545215 18.37795929 21.62208537 -0.30297243 0.18035698 -0.38031208 +H 17.74969649 18.83067887 24.25519915 0.02194223 0.15116842 0.26757260 +C 15.52553831 19.94194976 25.00524391 -0.72329856 0.18134577 1.13274958 +C 18.32117485 20.10553200 22.66716728 -0.15161966 -0.43487960 0.87758919 +C 18.70763353 13.15633736 14.77536362 -1.40383731 0.33222970 0.43881412 +C 17.34909652 13.39164710 15.23982085 1.54275040 -0.19740155 -0.57347627 +C 19.66307049 13.83411259 15.50406784 0.12324100 -0.00234806 0.06062637 +C 17.30099368 14.22929142 16.32446539 0.31449886 0.07517064 -0.08837000 +C 22.87042572 13.53735226 13.52995279 -0.39902828 -0.11620072 -0.36124219 +C 13.87193352 15.68131064 16.84791345 -0.01762314 0.02926597 -0.44773608 +C 23.46873881 13.89128033 15.82898647 -0.42763498 0.04965533 0.36793248 +C 14.66684826 14.85204397 18.96324637 0.52722878 -0.28177009 0.06662751 +C 21.51845444 13.59285754 13.87320597 0.85531279 0.04582365 0.17723004 +C 15.05598934 15.25743127 16.23643774 -0.56388534 0.14265775 0.68984391 +C 22.11750981 13.94765331 16.19261569 0.37480902 -0.10208623 -0.36593389 +C 15.86917638 14.45076598 18.37207339 -0.47215945 0.17095209 0.07151886 +C 23.84683342 13.68308887 14.50569452 0.02705918 0.06877507 0.50568622 +C 13.67481665 15.47704147 18.21058459 0.33599193 -0.25520917 0.22060636 +C 21.11203445 13.79328634 15.20584554 -0.84539975 0.32667825 0.79319057 +C 16.06752017 14.64725522 16.99185536 0.81774235 -0.04089603 0.13349706 +C 14.33402121 20.83901715 25.24202088 0.14250949 0.00440063 -0.06655677 +C 16.70365867 21.40571822 21.19594586 0.55992624 -0.14221530 0.23338338 +C 15.28227324 15.94722261 22.40846494 0.36773245 0.33571483 0.35572735 +C 18.07344970 17.22720451 21.99762918 -0.34119719 0.45195824 0.02571591 +C 15.89189119 17.05894705 23.26938807 -0.06698530 0.15530136 -0.45737911 +C 16.84045435 18.00845822 22.49713715 0.32752398 -0.71620089 0.21640189 +C 17.25939770 19.22793570 23.36442905 -0.63144715 0.06851977 -0.41737123 +S 18.90527481 14.77185965 16.79314287 -0.28500949 -0.58178000 -0.65946692 +N 18.00248106 21.05384497 21.77398456 -1.17961821 0.69307944 -1.14184141 +N 16.08440158 20.01100432 23.79581265 1.02755030 -0.10190427 -1.27660341 +Cl 21.77985191 14.16190209 17.89643222 0.03719909 -0.03150007 -0.43486325 +Cl 17.06756728 13.66971485 19.37909005 -0.33937901 0.16214606 -0.21497281 +O 15.91737211 19.20056609 25.89473693 0.62848099 -0.88577256 0.77613354 +O 19.50192373 19.96283096 22.95626148 1.15309296 -0.44686541 0.44874989 +O 25.16345416 13.61721473 14.15681097 0.21497335 -0.05449935 -0.50102660 +O 12.51222196 15.88138373 18.79833894 -0.44659586 0.25636631 -0.25895317 +29 +Lattice="30.21080397 0.0 0.0 0.0 29.26672435 0.0 0.0 0.0 33.49056829" Properties=species:S:1:pos:R:3:forces:R:3 energy=-169.56658712 stress="0.0001102926342239134 -0.00013440616172046943 -6.085561275467589e-05 -0.00013440616172046943 -0.0002257877036174513 8.402321457716781e-05 -6.085561275467589e-05 8.402321457716781e-05 -7.676646157686838e-05" free_energy=-169.56658712 dataset=SPICE index=6 pbc="T T T" +H 17.71080408 15.36554099 16.86458090 1.56354703 -0.53966888 0.29469123 +H 12.49999989 15.43122810 18.44127064 0.72114759 0.37409752 -0.06514155 +H 13.41159852 15.13315266 20.59299176 0.13491759 -0.29788140 0.25810365 +H 17.37262041 14.61546352 13.76859186 -0.66853211 -1.05669592 0.52482326 +H 16.82051253 13.27973842 15.02172487 -0.05972919 0.79909936 -0.84115273 +H 17.40245841 12.83947557 13.42831831 -0.15289151 0.23562731 -0.07237464 +H 15.48362584 16.23662728 14.75945152 -0.72838273 0.26816465 0.45420464 +H 13.81167053 16.76672434 14.16922547 0.10734476 0.42882826 -0.20447954 +H 13.69936730 14.86559890 12.76203384 0.00941968 -0.37152453 -0.30205793 +H 15.32401340 15.49029713 12.49999995 0.02253411 1.01964943 -0.43562662 +H 14.54554443 16.65909508 17.19982182 0.49861673 1.31805603 0.05245983 +H 15.93726674 13.87869247 17.13559528 -0.66498855 1.32591691 0.68238529 +H 17.44281340 15.37539422 19.02600323 1.97874229 0.60636760 0.18756283 +H 15.93525652 15.25131326 20.99056834 0.75529463 0.14369932 1.55900932 +C 13.60887930 15.41344974 18.53708447 -0.04299745 -1.07032526 3.13091658 +C 14.13893843 15.12427987 19.78028652 -1.06809477 0.18999860 -1.12833294 +C 16.81882374 13.63272116 13.94124512 0.44112372 -0.08011219 -0.08850540 +C 14.45514192 15.94410959 14.45828826 0.98114923 -1.67544175 0.18823368 +C 14.68486216 14.99392441 13.22045173 -0.25244383 0.37577022 0.03067593 +C 15.39968663 13.66094716 13.36638555 0.78772402 1.97509217 1.19439910 +C 14.46455077 15.61363940 17.39332061 1.50055734 -1.06700888 -1.80536146 +C 15.92214654 14.97592304 17.53365648 -0.44630782 -0.52859009 -3.36833858 +C 16.50977417 14.94358594 18.85387377 -2.13590890 1.01397963 1.62357107 +C 15.58230551 14.85902794 20.08277769 -1.73636193 2.47483510 -2.30760852 +S 13.52710379 15.09333236 15.89453027 0.67008513 -0.03701901 -0.87963642 +N 14.92415740 12.50000001 12.58284791 -0.77718245 0.25058742 1.39301670 +N 14.51943232 12.64859449 13.78562751 -0.36170077 -2.62586726 -1.07894748 +O 16.84989193 15.67574690 16.64217539 -2.11309928 0.99108419 -0.33179000 +O 16.18254826 13.78567667 19.48919018 1.03641746 -4.44071855 1.33530069 +27 +Lattice="29.66889307 0.0 0.0 0.0 34.62037393 0.0 0.0 0.0 32.2606838" Properties=species:S:1:pos:R:3:forces:R:3 energy=-162.69409301 stress="-8.244999851142504e-05 -4.991893463035608e-05 4.603807036153701e-05 -4.991893463035608e-05 4.7257411584369564e-05 4.2389933243494755e-05 4.603807036153701e-05 4.2389933243494755e-05 -3.900511915396438e-05" free_energy=-162.69409301 dataset=SPICE index=7 pbc="T T T" +H 13.43222789 22.12037392 13.31152400 -0.04070706 0.01611067 -0.17087624 +H 15.78151676 21.82144326 12.50000005 0.06738858 0.06811080 -0.05613471 +H 12.50000012 20.51644003 14.98045693 0.26748596 -0.05177000 -0.02424316 +H 17.16889295 19.87837477 13.31253215 -0.07444865 0.17178734 -0.19144049 +H 16.41306484 17.51324481 17.69373787 -0.09720961 -0.21974782 0.13603005 +H 14.48827464 13.61529363 19.76068375 0.03573706 0.27485067 -0.34027516 +H 13.81177017 12.50000001 18.62854925 -1.06239961 -0.80140040 -0.63519006 +H 15.51319041 12.86315908 18.56425887 1.16001376 -0.28958160 -0.44755618 +H 13.06724888 17.79114116 15.90739154 0.66056358 0.73786085 0.52521064 +H 14.06623434 18.82996737 17.08752155 -0.22486350 -0.63085010 0.10891308 +H 16.75136855 17.31608766 14.39494681 0.28006657 -0.17397558 -0.10844826 +H 17.06712509 18.29561610 15.86900875 0.35356098 -0.08221277 -0.26856292 +H 14.86128442 16.39495376 15.37180193 -0.04367748 0.01105621 0.59447401 +C 15.38622950 15.78099812 18.05121721 1.35971828 1.91987481 0.09740537 +C 14.03351162 21.28006924 13.64955887 0.71834049 -0.27288517 0.50869838 +C 15.36951375 21.12041531 13.22324974 -0.26970370 -0.04255109 -0.29599155 +C 13.53130776 20.40057084 14.61517146 0.02356474 -0.21027331 0.24535100 +C 16.14262487 20.03439910 13.65626651 0.29261141 0.74183689 -0.48147625 +C 14.35683758 19.36401261 15.10495994 -0.99312971 0.48983185 -1.02857577 +C 15.61797411 19.15867501 14.57837686 0.41314520 0.03645163 -0.23889467 +C 14.54324576 13.26242235 18.71627411 -0.61540477 1.70681606 0.53386093 +C 14.05064452 18.32363817 16.10306098 -1.05543572 -0.90707301 -0.10360544 +C 16.30125703 17.95615952 15.15018555 0.15443932 0.68467140 0.41177188 +C 15.21108898 17.27180440 15.95272490 -0.71489074 0.08883432 0.88956428 +S 16.22660861 15.63295552 19.47328622 0.22542880 -0.14496498 0.42510153 +S 14.16807489 14.66030892 17.53030911 0.05590912 -1.03419825 0.27795771 +N 15.69409440 16.91475409 17.28979765 -0.87610330 -2.08660942 -0.36306800 +37 +Lattice="30.22822566 0.0 0.0 0.0 33.05560926 0.0 0.0 0.0 32.80563377" Properties=species:S:1:pos:R:3:forces:R:3 energy=-214.78522556 stress="-0.00010912251354204758 -3.32342635067366e-05 6.857368193597848e-05 -3.32342635067366e-05 -0.00012905380550164126 5.396271477037896e-06 6.857368193597848e-05 5.396271477037896e-06 6.582420354339001e-05" free_energy=-214.78522556 dataset=SPICE index=8 pbc="T T T" +H 17.33646780 16.20426591 14.03954135 0.67689537 0.35802869 -0.57338496 +H 17.41876293 16.49883238 15.68984975 0.05620819 -0.04487781 -0.66706634 +H 14.07256697 12.75624688 12.49999986 0.04603980 0.08940300 0.34411470 +H 13.49721683 12.76310922 14.13307841 -0.65156081 -0.20043157 0.49584266 +H 15.13833289 12.50000013 13.80755565 1.96505402 -0.20492691 0.71569651 +H 13.07706202 15.90434344 16.59414885 0.47788090 0.26653424 -0.85783442 +H 12.86026156 14.50908799 15.72474576 -1.23790250 -2.22998669 0.17628203 +H 12.50000006 15.92717661 14.87362787 -0.58658296 0.78721616 -0.53112324 +H 16.84743980 15.44997790 17.49055296 1.29957460 -0.29657167 -1.81065470 +H 15.32181581 15.24445266 18.02138485 -1.19008368 -0.60597543 0.79788594 +H 13.48767710 15.14690622 13.00196017 0.01843066 -0.67095945 0.53687609 +H 15.16514080 15.00234710 12.86043798 0.61871966 -0.08774689 -0.03116537 +H 17.72822560 16.80343387 18.95016975 0.80859989 0.81943165 0.16681592 +H 16.96066566 15.65248218 20.12350917 -0.49879023 1.33727167 -1.71049790 +H 15.08987282 14.42786078 15.46571608 0.05204370 0.22857484 0.51457524 +H 13.59300040 19.13416471 19.46629259 -0.37560647 1.34954079 1.64663022 +H 13.41604739 18.95256282 17.75359837 -0.62265046 0.64768045 -1.06857875 +H 13.23537419 17.55410064 18.81621877 0.27082852 -0.00758617 -0.05851462 +H 14.90105583 17.10556610 20.26343996 0.42244448 0.18934393 0.10458381 +H 16.34913656 18.25221561 20.30563391 -0.02308892 0.63246005 1.38465417 +H 15.21147553 16.86452030 13.90337992 0.41150444 1.00645638 0.73314078 +C 16.01357575 19.54729306 18.41088713 1.86197307 2.16050671 -1.22042909 +C 15.22502775 17.46950737 16.04055510 1.41695361 0.47965248 -0.21764513 +C 14.32592061 13.10030024 13.53252273 -2.33251877 1.40900350 -2.14531119 +C 13.18598944 15.47958217 15.55614744 0.85100818 0.65481543 1.43737354 +C 16.08982524 15.98336255 17.98067011 -0.04663808 0.81297075 0.96140568 +C 14.35973874 14.66540103 13.51573675 0.61915159 -0.45246583 0.39832044 +C 16.76716391 16.47013912 19.28324470 -1.68355163 -2.20213617 1.33528665 +C 14.57210926 15.25677183 14.96370689 -0.42865890 -0.80391618 -0.86521134 +C 13.75625670 18.50950163 18.65144493 1.76916509 -1.47293218 -1.12453230 +C 15.77145008 17.54958657 19.75048845 1.49161099 -0.89779212 0.05337275 +C 15.48775184 16.46682364 14.90324020 0.38457135 -1.34332383 0.67772379 +C 15.34802337 18.26742482 18.49531669 -3.10244498 -1.03754233 -0.57626092 +N 16.63696640 20.55560913 18.32465752 -1.33679685 -1.91782109 0.35792604 +N 16.92053678 16.02244783 14.92776996 -0.84582708 -0.01931162 0.84381996 +N 15.57533661 17.24276275 17.39421692 0.39513006 -0.02879270 -0.80811897 +O 14.91628542 18.58328836 15.64195418 -0.95108584 1.29620591 0.58400234 +32 +Lattice="31.39057749 0.0 0.0 0.0 35.49405324 0.0 0.0 0.0 29.93289742" Properties=species:S:1:pos:R:3:forces:R:3 energy=-182.79056793 stress="-8.771752013821421e-05 4.984288184165719e-05 -7.565117879418254e-05 4.984288184165719e-05 7.067286997575942e-05 4.228597466749404e-06 -7.565117879418254e-05 4.228597466749404e-06 -7.782261230209558e-05" free_energy=-182.79056793 dataset=SPICE index=9 pbc="T T T" +H 16.55048359 12.50000000 15.44484496 -0.07075011 -0.15678007 0.08184950 +H 17.73283449 13.30617679 16.50359129 -0.53190454 -0.49951058 -0.84777024 +H 18.11339125 16.06512032 13.09492633 -0.29216984 0.31758120 0.58781823 +H 18.89057738 17.05896375 14.39276737 -0.27390069 -0.56600950 0.11454578 +H 15.72138719 17.30795098 12.50000011 -0.34980777 -0.91989311 -1.12902793 +H 16.94136503 18.59891442 12.79775581 -0.16332323 -0.52548050 0.05768763 +H 14.01568787 22.15505510 17.08942689 -0.22592669 -0.14228747 -0.90026748 +H 12.86894864 22.35870649 15.72217744 -0.83655639 0.93822162 -0.14036634 +H 14.46924216 21.77253853 14.04672631 0.14959145 0.39459078 -0.08152588 +H 15.26067333 22.99405324 15.15711049 0.02954699 0.19718440 -0.38015990 +H 12.50000011 20.27295524 17.01004514 -0.20121430 0.09936573 -0.01665839 +H 12.71600558 19.98822265 15.28918611 -0.17433709 0.19834046 -0.24359837 +H 16.40453091 21.19426231 16.31507540 0.31653378 0.05132951 0.01060561 +H 16.74136561 21.03839231 14.55601810 0.31617469 -0.11504644 -0.04062473 +H 14.75970671 19.57033590 17.43289731 0.59989425 0.14333148 1.06099755 +H 13.96859102 18.33572637 16.43895120 0.12972181 0.37317065 0.20837748 +H 15.96091895 16.39766375 14.71912755 -0.34228041 -0.30150382 0.04484304 +C 17.37604731 14.14262397 14.66787554 -1.45976064 -0.42029421 -0.54386417 +C 18.02649303 16.39480577 14.16451346 0.08822786 -0.06506540 -0.71237155 +C 16.15835909 17.93574389 13.23004492 0.62130304 1.41391897 0.89232891 +C 13.71207036 21.79842753 16.05354180 0.72107885 -0.59422924 0.99799052 +C 14.86975988 21.97813605 15.05393688 -0.64869793 -0.48671471 0.49420082 +C 13.23033580 20.34101970 16.19215057 -0.69761276 0.59254794 0.14197773 +C 15.97472861 20.97083257 15.32661989 -0.38774571 -0.33142540 0.51308484 +C 14.33542444 19.38677805 16.47196689 -0.07149020 -1.24563046 -1.09526434 +C 16.69891739 17.13913807 14.43234315 -0.45231514 0.54983843 -0.40657998 +C 15.40452505 19.52580648 15.40488304 1.30510540 -0.10618010 -0.74761875 +S 14.77341592 19.06149351 13.72036943 0.18200658 -0.74723324 0.16945042 +S 16.82757575 18.38057701 15.76461481 0.41295484 0.08596629 0.48846880 +N 17.33422972 13.12025397 15.56021502 1.71063691 0.70581569 1.96919757 +O 16.65955800 14.06431096 13.68165212 -0.19497048 0.57490187 -1.30839317 +O 18.15125708 15.19620531 14.98826530 0.79198746 0.58717923 0.76066681 +45 +Lattice="32.67428198 0.0 0.0 0.0 37.77477555 0.0 0.0 0.0 31.25329188" Properties=species:S:1:pos:R:3:forces:R:3 energy=-274.81434909 stress="-0.0003161113097175959 -1.029488870694174e-05 0.00013171901103801203 -1.029488870694174e-05 -0.0003862009106655416 0.00010506997032321196 0.00013171901103801203 0.00010506997032321196 -0.00015415198099487834" free_energy=-274.81434909 dataset=SPICE index=10 pbc="T T T" +H 12.81770390 25.27477557 12.79930658 -0.45847324 1.67950949 -0.70834494 +H 15.17612704 17.45742742 16.90418081 -0.08081943 0.21678862 -0.29809594 +H 14.64175516 17.80554313 14.54464510 -0.00567201 0.75922160 0.06014882 +H 18.42047118 19.60493777 15.05606990 1.05958801 0.21555389 -0.37179719 +H 13.70647410 19.89622775 13.60964380 1.01147807 0.25317224 0.29468931 +H 17.48262649 21.80660770 13.65016870 -0.20137665 -1.97050664 0.95244532 +H 17.78224312 15.43593751 16.69066926 -0.63226223 -0.26737714 1.09432192 +H 15.07749416 14.94578789 18.75329183 -0.23167827 0.43559962 -0.85413919 +H 20.12144267 13.07663155 15.77990458 -0.02460045 -0.15352633 0.14097725 +H 12.65992338 14.44340226 15.52378323 0.23954025 0.65004709 1.12840193 +H 17.83421974 13.62434880 17.62438792 1.13281917 0.06217755 -0.03874869 +H 19.48235006 14.20905851 18.16842523 -0.26519994 -0.02734665 1.00484651 +H 19.06891877 12.49999998 17.99011863 0.77444056 -1.71640377 0.24342656 +H 14.45843578 13.69152066 14.38645375 -0.67603005 -1.74474155 -0.54643527 +H 15.60532137 14.53842962 15.20112174 0.08252471 0.76058739 0.32180168 +H 14.36847172 15.33895870 14.06620189 0.99518228 0.37716572 -0.44455827 +H 15.14827352 23.11228488 15.04328543 0.32228705 0.83697023 0.65768698 +H 13.55519087 22.53541382 14.92898714 -1.32661085 -1.27764696 0.32005052 +H 14.27081482 21.98515206 12.50000005 -1.53811253 -0.79945890 -1.70523718 +H 15.79468550 22.67060558 12.76165449 0.31935320 1.32296233 -0.30563329 +C 13.90323307 24.26208899 13.74566001 2.98554822 0.90336636 3.23395764 +C 19.36680595 14.87946369 15.63816715 1.46967821 -0.68748062 -2.20491120 +C 13.74148655 15.14206638 17.21215294 -0.31305108 -1.61551399 -1.09430380 +C 17.04056175 17.41854434 15.65188047 -1.78322594 0.09042063 1.08109036 +C 16.06655350 16.87074399 16.66177809 1.01571062 2.08723864 -1.87373704 +C 15.24990458 18.73633438 14.48361961 -0.06362864 -2.07571784 0.85600285 +C 17.47269482 19.66221868 14.56603016 -1.78020325 0.57530922 0.91373906 +C 14.78436926 19.88868526 13.94583703 -2.34405318 -0.92146683 -0.53846765 +C 16.90521018 20.83795442 13.98690917 5.14821156 1.30841670 0.07948651 +C 16.57316791 18.63694517 14.94258420 1.11431325 0.07237445 -0.94678904 +C 15.62139941 20.96671956 13.73530985 -3.45080854 -1.56407515 -0.31635070 +C 18.96748669 13.45445863 17.57225649 -1.78452877 2.01069285 0.34444928 +C 14.57570476 14.62311311 14.86399811 0.11420450 0.91487896 -0.76820431 +C 14.33036436 22.96965186 14.36313317 0.78189605 0.15955868 -1.59182685 +C 14.98390358 22.14752089 13.23428114 0.42497282 1.42002527 0.74125565 +S 20.17428189 15.06154340 14.19524955 0.33835897 0.17791812 -0.26305113 +S 12.50000009 14.79030011 18.22415891 -0.77030758 0.14116322 0.71136161 +N 18.16636002 16.86138982 15.35500014 1.16947190 0.09892553 0.08654360 +N 16.18665501 15.73083536 17.22083073 -0.24206015 -0.58875099 0.59603018 +N 18.54703142 15.82708322 16.15888388 -0.49003264 0.38883400 -0.38943911 +N 14.99046817 15.44097477 17.84220399 -1.24695410 -1.48910738 0.38801027 +N 19.46358260 13.68123006 16.26124622 -0.17809849 -0.22752839 -0.47808218 +N 13.54299748 14.88267077 15.82476525 1.11393349 0.31138549 2.16965005 +O 14.67064772 25.20906295 13.98145984 -0.80172354 0.37415966 -1.18520062 +O 12.74926859 24.38716807 13.13237572 -0.92400132 -1.47777441 -0.49702023 +40 +Lattice="32.26228458 0.0 0.0 0.0 33.30788249 0.0 0.0 0.0 34.39991867" Properties=species:S:1:pos:R:3:forces:R:3 energy=-258.57491169 stress="-0.00017539286639926485 -5.09524910925476e-05 0.0002628781524659232 -5.09524910925476e-05 0.00022826010893692354 9.331630362035053e-05 0.0002628781524659232 9.331630362035053e-05 -0.00028740750802497294" free_energy=-258.57491169 dataset=SPICE index=11 pbc="T T T" +H 18.88625525 13.19602847 16.23401478 0.23087465 -0.38891594 -0.33878924 +H 19.01545215 12.49999997 18.48716060 0.31943360 -0.25705435 1.08681560 +H 12.49999990 20.40420464 14.78284595 -2.21587234 0.63290112 0.96787299 +H 13.70371219 20.80788252 12.76497665 0.62188871 -0.49161179 1.58262370 +H 13.12711645 18.53532433 16.43002276 0.09909249 -0.07705026 0.16407432 +H 15.79590231 19.73320968 12.49999993 0.44904642 -0.11298138 -0.45456900 +H 17.26268643 17.53247995 13.32419205 0.85659255 -0.13748445 -0.72462347 +H 18.35918921 16.86526710 20.25404810 -0.11930748 -0.52666750 0.30832743 +H 18.94881021 16.29675717 21.89991874 -0.17186036 -0.67330752 -1.46164497 +H 17.28123466 16.14597339 21.56555704 0.50507140 -0.25919591 -1.12566475 +H 19.69935419 15.44842173 15.06939796 1.51005068 -0.20441956 0.03769353 +H 18.76398152 15.63366784 13.64497404 -0.26909393 0.86428087 -1.12905240 +H 18.60809242 14.15919650 14.53142796 0.17188255 0.50285780 0.01320234 +H 13.42544160 16.50848872 17.38074364 -2.42023956 -0.15479561 -1.65108583 +H 14.37885470 17.72071378 18.22515466 -0.38956680 -1.38528686 0.16910393 +H 14.10380356 15.94586196 18.82925094 0.22149492 0.41816266 0.02724072 +H 15.82552909 13.73753336 18.72779079 0.04744153 0.37592786 0.52038595 +H 15.92495209 15.27895655 19.58010588 -0.16708925 0.68858242 1.32773470 +C 18.57949513 14.68002353 20.36627061 2.94625106 -0.41198629 -1.77783932 +C 18.37220188 13.72401636 17.00822416 -1.57876210 2.76255462 0.32892291 +C 18.46605513 13.40234382 18.29344262 -0.32145488 -0.58059877 0.70844279 +C 13.37668038 19.85600685 14.76731405 1.50593835 -0.89716804 -0.44607094 +C 14.13151944 20.18726807 13.63435100 -1.85586091 0.60763596 -0.74195986 +C 13.80022449 18.82110863 15.62714483 -1.38268007 1.59688953 0.06094789 +C 15.26661566 19.50552000 13.41249664 2.89748899 -0.87483789 -1.15287190 +C 17.56203075 14.96768873 16.74119858 0.60763827 0.37024467 -1.24271247 +C 15.02732339 18.22875325 15.42062492 0.66156611 -2.53729996 1.60345725 +C 15.75749858 17.05741228 16.05288304 -0.26506969 1.68685009 -1.49440280 +C 15.77842583 18.54328858 14.30361553 -0.76257016 0.53054245 -0.70956153 +C 16.92741580 16.82906843 15.26715484 -1.42967522 -0.51164011 1.61267210 +C 17.79645335 15.80831639 15.61888300 -0.73668673 -1.27741789 -1.20210443 +C 15.49908768 16.25367942 17.11225124 0.15957479 -0.75444878 3.23574626 +C 16.50372586 15.30663007 17.56872509 -1.30529241 1.74907442 -0.97463038 +C 18.27184424 16.04684913 21.00796738 -0.80184831 0.18170054 2.00582211 +C 18.74325300 15.26121178 14.63686130 0.53957031 -1.16915498 0.23434301 +C 14.26257142 16.60934266 17.96198117 2.97942011 0.83448702 1.26367422 +C 16.43770723 14.67446212 18.88323508 0.29886075 -3.06066801 -0.62184179 +N 16.83497629 17.66846104 14.20828716 0.94161504 1.20659853 -1.30550624 +N 17.77561159 14.15602093 19.31123026 0.21300864 0.85435386 0.72281541 +O 19.76228468 14.19511073 20.44429272 -2.59087174 0.88034744 0.57301217 12 -Lattice="3.3629285082 0.00041680600000000003 0.0003093309 -1.6798497433000001 7.7152149941 -0.0029059924 0.0008086896 -0.0040033079 9.5987780702" Properties=species:S:1:pos:R:3 material_id=wbm-3-42756 energy=-74.292 dataset=MatBench pbc="T T T" -Ta -0.00089528 0.06128738 4.71275076 -Ta -0.00274212 -0.06646251 -0.09230843 -Mn -0.00030799 7.12213238 7.28072125 -Mn 1.68814524 0.58427362 2.48676377 -Tl 0.00413484 3.80804438 2.38949996 -Tl 1.68098428 3.92091115 7.18909829 -Se 1.68009791 1.83674476 0.50420979 -Se 0.00027037 5.70322820 9.15096143 -Se 0.00175733 5.87149799 5.29359072 -Se 1.68141497 2.00315260 4.35171039 -Se -0.00220286 0.99434580 7.15770799 -Se 1.68918494 6.71698506 2.35559029 -11 -Lattice="3.9766829448000003 -0.0001762796 0.0002815313 -0.0005598558 6.480972661 -3.7425797288 0.0005376461000000001 -0.0004000847 7.483874465" Properties=species:S:1:pos:R:3 material_id=wbm-4-31979 energy=-79.084 dataset=MatBench pbc="T T T" -Tb -0.00051126 0.00012325 7.48934237 -Sb 1.98891481 1.24097554 2.14669347 -Sb 1.98936101 4.00099077 3.74104856 -Sb -0.00108890 4.32029998 -0.00125951 -Sb 1.98944721 1.23730671 5.33804480 -Ru 1.98715477 5.16510653 1.46600646 -Ru 1.98776297 5.16871571 -1.46809528 -Ru 0.00130528 3.00815701 2.27106420 -Ru 0.00041628 0.46427782 3.74032653 -Ru 0.00078382 3.00882152 5.20994813 -Ru 1.98729528 2.62672101 0.00022815 -6 -Lattice="4.4593350234 -0.0017467829 -1.8326885332 -0.44596522780000003 4.9002852239 -1.089326563 -0.1590517576 -0.0584618695 5.9883683537" Properties=species:S:1:pos:R:3 material_id=wbm-2-41848 energy=-38.428 dataset=MatBench pbc="T T T" -Er 3.68663144 0.82339888 2.62222401 -Er 0.20100979 3.99305404 0.45207722 -Sn 2.47152531 1.45368255 -0.37070725 -Sn 1.41977836 3.36339918 3.44730853 -Ru 0.62601580 1.65467228 1.48339323 -Ru 3.26567557 3.16547678 1.59511005 -10 -Lattice="4.2212737619 9.18841e-05 -0.0006184779000000001 -0.0001713317 6.7651200403 -0.0016181484000000002 -0.0015061766000000001 -0.0016178528 6.7803510513" Properties=species:S:1:pos:R:3 material_id=wbm-3-42193 energy=-51.511 dataset=MatBench pbc="T T T" -Ho 2.10955941 4.54377335 5.63818377 -Ho 2.11085231 5.61954760 2.23274651 -Ho 2.11070319 1.15638424 4.53157792 -Ho 2.11066319 2.22009603 1.13584526 -Mn -0.00071270 -0.00311534 0.00265850 -Mn -0.01018669 3.38171368 3.39341424 -Au 0.00068033 2.41612401 5.81366621 -Au 0.00148045 0.96450969 2.42595797 -Au 0.00066601 5.79952369 4.35462109 -Au 0.00129324 4.33738667 0.97438973 +Lattice="33.13057713 0.0 0.0 0.0 30.95912776 0.0 0.0 0.0 30.44889781" Properties=species:S:1:pos:R:3:forces:R:3 energy=-70.3626661 stress="-3.976424270139993e-05 -8.067257275010164e-05 -6.244309691028042e-05 -8.067257275010164e-05 -6.325548549659626e-05 -9.526816083721499e-05 -6.244309691028042e-05 -9.526816083721499e-05 -0.00010496830862256957" free_energy=-70.3626661 dataset=SPICE index=12 pbc="T T T" +H 12.97713972 18.45912761 14.32546925 0.09051342 0.03133986 0.20257645 +H 13.50559959 15.88878875 13.01651985 -0.32331690 0.17973613 -0.00182198 +H 12.50000010 17.25317825 12.49999998 0.23888864 -0.35158786 0.16442158 +H 18.53717778 13.95723948 16.09635857 -0.36825730 -0.62363950 -0.22321814 +H 20.63057703 14.57215928 17.94889783 -0.08192280 0.49763467 -0.01729780 +H 19.67224725 15.68392880 16.95634811 -0.00045873 -0.59643930 0.01865020 +C 13.41466974 17.43199787 14.28990920 0.58464303 0.94097785 2.12072132 +C 19.27852712 13.63599952 16.86764803 -1.95576598 0.36509033 -1.72176033 +N 13.03556980 16.77265854 13.22717994 -0.69424752 -1.10581206 -2.57739869 +N 19.88266717 14.73311919 17.26974796 1.98906681 1.39635854 1.51986369 +O 14.13291912 16.95587806 15.17009884 0.11531293 0.30566238 0.09161152 +O 19.45461713 12.50000015 17.24976800 0.40554440 -1.03932104 0.42365218 +49 +Lattice="33.32601552 0.0 0.0 0.0 33.38048122 0.0 0.0 0.0 33.22004017" Properties=species:S:1:pos:R:3:forces:R:3 energy=-280.86538375 stress="-0.00016078435838826093 -4.502232092488165e-05 -3.4818233692703255e-05 -4.502232092488165e-05 -0.00010613079593877445 3.100606971483278e-05 -3.4818233692703255e-05 3.100606971483278e-05 -0.000191378270047966" free_energy=-280.86538375 dataset=SPICE index=13 pbc="T T T" +H 14.83344417 14.61028013 20.72004033 -0.22606728 -0.15698322 -0.78060919 +H 18.15267532 18.84414687 17.13323904 0.13486512 0.10641398 0.32389028 +H 18.74476964 17.26910555 15.62710653 3.03868564 -0.65051628 -0.06388614 +H 20.00989951 15.33352633 15.21816186 0.08546615 0.38709120 1.11901630 +H 20.82601564 14.96490601 13.75112236 -1.17178909 -0.66103131 -0.05100495 +H 19.86987292 16.35784913 13.73192749 -0.14054640 -0.07778139 0.67807693 +H 12.69392330 17.77340818 17.99557016 0.51983376 -0.47184152 -0.59893795 +H 12.49999988 15.97470396 17.90543854 -0.72782563 -0.59125108 -0.74877269 +H 12.90844820 16.78431215 19.33409892 -0.06110460 -0.16722438 1.15183193 +H 17.36020467 19.67870730 19.31131363 -0.99196026 0.15002679 -0.67870762 +H 16.42426318 20.88048107 18.24677246 0.49173394 0.39410148 0.71862550 +H 15.74695458 20.30051557 19.81856172 0.05186113 -0.16032888 -0.36703220 +H 15.07871931 17.97457599 19.68027533 0.34293243 -1.03491802 -0.55849539 +H 16.47087362 17.29344994 18.66220235 -0.32367455 0.20003687 0.63536835 +H 17.28664549 12.52540270 18.36214533 0.01707542 0.09451535 -0.16079380 +H 16.26245271 12.80628209 19.69071373 -0.24483638 0.18820306 1.85357831 +H 15.53396768 12.50000015 18.14239509 -0.16170738 -0.37497464 0.02533707 +H 18.62143506 13.62135366 14.14570402 -0.22878922 0.09936501 -0.26356827 +H 18.48735650 14.64092641 12.68412357 -0.66144414 0.16842511 1.16551842 +H 16.26045382 17.03960406 12.49999984 -0.09771607 -0.35002648 -0.43033864 +H 18.03906893 17.35672464 12.86014926 0.66715221 -0.58591620 -0.78112120 +H 16.89495883 18.37487005 13.51422129 -0.52988950 -0.04027677 -0.78404839 +H 14.73639248 16.38796967 17.04368113 0.59736788 -0.23961683 -2.18043157 +H 14.26427248 14.51125226 18.54763175 -1.49307365 -1.14883338 -0.40588919 +H 14.58071066 19.46773498 17.96073895 -1.43771688 0.79274100 -0.41058072 +H 17.22171708 14.90489826 18.49947731 0.72466739 0.96055147 0.55326114 +H 16.37239957 14.65495356 14.10963437 -0.11215310 0.04119605 -0.07595857 +H 15.88469533 16.69070360 14.92204208 0.34686148 0.48810254 -0.15338726 +C 16.05718745 18.95200154 16.64734546 -1.00649038 2.69993752 -1.28689509 +C 16.26176787 14.39403670 16.66673633 -2.50476980 -1.54364946 1.02378087 +C 17.38171928 18.45618156 16.47826941 1.05167485 -1.28941498 -1.74802249 +C 17.77651725 17.56951587 15.53475083 -2.47681611 -0.77537979 0.52837336 +C 19.83884107 15.33012920 14.16495935 1.53646907 1.50850174 -0.99934130 +C 13.09818520 16.77581314 18.27833515 0.34002289 0.56483250 0.51977340 +C 16.34217088 20.01438843 18.92814007 0.55475613 0.13745057 -0.45559048 +C 15.42018999 17.67803180 18.64397684 1.15700750 -0.41956217 0.98643635 +C 16.34610368 13.00971443 18.66489816 -0.00141085 -0.47792381 -1.65151686 +C 18.53729520 14.68106611 13.82347993 -0.38709121 -1.48068586 -0.73404573 +C 17.02584709 17.31347088 13.21073363 -0.17711772 1.97793096 1.09124786 +C 14.60237757 16.48678491 18.06938808 -0.95642745 2.81572659 2.14712630 +C 15.01866183 15.21819811 18.73872471 1.43883323 -1.93674152 0.58691419 +C 15.55133886 19.05509215 17.99481042 -0.25756889 -1.30225551 2.31329010 +C 16.29677485 14.45720191 18.20877737 0.43598183 0.49116148 -1.11068839 +C 17.22411155 15.18715025 14.54647125 1.68196905 -0.79818348 -0.00664530 +C 16.95013938 16.67843360 14.58157918 -1.14701018 0.44829323 0.85151776 +O 15.41660278 19.53440715 15.74107286 0.37143531 -1.00677719 -0.26042043 +O 15.20287471 13.90728886 16.23007152 0.83094209 0.77268215 -1.03716427 +O 15.19618818 15.30758670 20.14941538 0.23910850 1.35934833 0.91678812 +O 17.33753298 14.72075784 15.97142561 0.86829374 0.89545916 -0.40585846 +13 +Lattice="29.49247833 0.0 0.0 0.0 28.53029861 0.0 0.0 0.0 30.31858801" Properties=species:S:1:pos:R:3:forces:R:3 energy=-64.6015497 stress="-1.419743597846413e-05 -3.718799739460036e-05 2.266411800583428e-05 -3.718799739460036e-05 -5.0348506495945e-05 5.5296962176219025e-06 2.266411800583428e-05 5.5296962176219025e-06 0.00013693837942189502" free_energy=-64.6015497 dataset=SPICE index=14 pbc="T T T" +H 13.26216969 15.15214887 12.50000002 -0.30740556 0.28440013 0.39660165 +H 12.50000000 15.09208888 13.85651944 0.17764431 0.29224593 -0.40703174 +H 14.30482937 12.49999999 15.26318914 0.12849491 0.39565627 0.18663294 +H 14.83203898 15.68368859 15.10140915 -0.06825708 -0.41939424 0.33823869 +H 15.98583870 12.51490022 16.81277823 -0.11829011 -0.25057389 -0.08830746 +H 16.53269826 13.38904974 15.35234883 -0.01475671 0.04703047 0.08832703 +H 15.22982881 14.74036907 17.81858799 0.15416752 -0.19459691 -0.17583408 +H 16.99247833 14.56576935 17.57640796 -0.12620538 0.35063321 -0.56419969 +C 15.78589887 13.39332957 16.16948874 1.41740632 -0.61332981 1.22990419 +C 16.01966864 14.62548926 17.05150831 -1.15777411 -0.10520253 -1.07031091 +S 15.89378855 16.03029862 15.85973889 0.86849612 1.10633984 0.46778322 +O 12.73163982 15.70208892 13.11996997 0.17655284 -0.59127607 0.06199143 +O 14.47889929 13.37378974 15.67133888 -1.13007305 -0.30193241 -0.46379524 +18 +Lattice="29.52363026 0.0 0.0 0.0 29.73998399 0.0 0.0 0.0 32.55884194" Properties=species:S:1:pos:R:3:forces:R:3 energy=-120.95955757 stress="3.9775702112155055e-05 -5.924702605671675e-06 -5.498775157261364e-05 -5.924702605671675e-06 -0.00016058997282804443 -4.7946561572994844e-05 -5.498775157261364e-05 -4.7946561572994844e-05 9.85154619976839e-05" free_energy=-120.95955757 dataset=SPICE index=15 pbc="T T T" +H 12.50000007 15.03977489 20.05884190 0.23297739 0.04957755 -0.58072884 +H 14.82482653 17.23998411 16.36416154 0.27882053 0.15743880 -0.42047368 +H 13.09116914 12.49999988 17.49831103 0.52669757 -0.15995440 -0.51150399 +H 17.02363019 13.84882117 13.43919012 -0.07960241 -0.07716645 0.07781101 +H 16.31377258 15.16310214 12.50000004 -0.11321925 0.09478678 0.25590104 +H 15.52132705 13.57660009 12.55438763 -0.12912940 -0.09558093 0.14305114 +C 14.51543483 13.70135665 15.13222678 0.42053547 -0.92625610 0.00758091 +C 12.97779456 14.42624586 18.25410529 -1.18289385 0.10523433 4.18664596 +C 14.12295329 15.39205065 16.76148523 -0.52608398 0.63783691 1.09568364 +C 15.31680919 14.73636668 14.36839211 -0.72069688 1.14045464 1.27836673 +C 16.06583373 14.31417251 13.15378484 0.14063874 0.00935675 -0.38681285 +N 12.50570020 14.22403389 19.44106262 -0.69526161 -1.69482511 -0.39174731 +N 13.54253024 15.58462032 17.92350672 1.50562190 2.96212467 -1.87588442 +N 15.39870302 15.99365365 14.77355695 -0.11668206 -0.40125349 0.66209655 +N 14.81809189 16.29401351 15.99864622 -0.21875585 -1.12424314 -0.52605475 +N 13.07178747 13.48440822 17.24800094 0.20666161 0.29577299 -1.09620987 +N 13.95207495 14.10956618 16.33855466 0.65120799 -0.25590311 -1.40752396 +O 14.44851243 12.53106270 14.78147591 -0.18083591 -0.71740069 -0.51019731 10 -Lattice="2.7867241409 0.0009417793 0.0002363935 0.0023883190000000003 6.9173504851 0.0017471851 0.0007324483 0.0017471756 6.9205000788" Properties=species:S:1:pos:R:3 material_id=wbm-1-59019 energy=-67.672 dataset=MatBench pbc="T T T" -V 1.39486548 1.13674855 4.59583099 -V 1.39571258 5.78584639 2.32841883 -V 1.39838467 4.59253126 5.78699565 -V 1.39520697 2.32365369 1.13498419 -Ni 0.00019677 6.04684314 4.33297468 -Ni 0.00015098 4.32855331 0.87292052 -Ni 0.00140112 2.58842030 6.05050056 -Ni 0.00023300 0.87143490 2.58885861 -Sn 0.00119277 3.46279149 3.45981980 -Sn 0.00014742 0.00100003 -0.00071846 +Lattice="27.76731891 0.0 0.0 0.0 30.15764799 0.0 0.0 0.0 27.95122891" Properties=species:S:1:pos:R:3:forces:R:3 energy=-49.83202565 stress="3.977539003669876e-06 4.831723231696279e-05 4.090223833579485e-05 4.831723231696279e-05 -1.9849821540973518e-05 -4.533457114343133e-05 4.090223833579485e-05 -4.533457114343133e-05 1.6093419205633686e-06" free_energy=-49.83202565 dataset=SPICE index=16 pbc="T T T" +H 13.37802963 17.65764790 14.22325927 0.09255012 0.12363850 0.29430648 +H 13.61969943 16.59798837 15.45122887 -0.10012566 0.42934955 0.04397657 +H 15.02486905 15.30418878 14.38137937 0.10694259 -0.10483137 -0.38236770 +H 15.26731884 16.52798855 13.09574974 0.03569912 -0.30908661 -0.12656702 +H 13.75216954 15.57366878 13.14973977 -0.15850493 0.01330421 0.07547744 +H 12.50000007 12.50000009 12.50000004 0.30822828 0.25428701 0.40169165 +H 13.85826957 13.17329009 12.85558999 -0.51656670 -0.13849610 0.18378638 +C 14.52140924 16.06870868 13.76603949 1.07570800 -0.40142824 -0.40182598 +N 14.09598948 17.09048809 14.68751912 -1.03068762 0.28627661 0.50096529 +O 12.97342980 12.96018981 13.22962970 0.18675680 -0.15301355 -0.58944310 +40 +Lattice="35.01464102 0.0 0.0 0.0 31.42733181 0.0 0.0 0.0 36.00341265" Properties=species:S:1:pos:R:3:forces:R:3 energy=-252.38020794 stress="0.0001602733285870701 6.322561363391978e-06 -3.0991296062731814e-05 6.322561363391978e-06 -1.2795717858973268e-06 4.358223000728485e-05 -3.0991296062731814e-05 4.358223000728485e-05 -1.7912644353573133e-05" free_energy=-252.38020794 dataset=SPICE index=17 pbc="T T T" +H 17.74434862 18.92733183 13.37944060 -0.25175644 -0.31551411 -0.09207784 +H 19.46250865 12.49999998 22.02908659 -0.10960255 -0.85243258 -0.07836173 +H 15.35515050 18.70858849 12.50000000 0.07820511 0.10008343 -0.20792381 +H 21.16697411 13.53962994 23.50341265 0.16631868 -0.22230092 0.06908504 +H 18.26061709 18.22866202 15.66719608 -0.46242729 -0.10395846 0.12395999 +H 18.72573793 13.67779864 19.98301265 -0.05756018 0.22885740 -0.07450916 +H 21.06049108 17.16944528 21.15931254 -0.21381208 -0.75251391 0.12321852 +H 13.55139298 18.00982659 13.93610916 0.76044075 -0.08288861 0.69518125 +H 15.67961087 17.22611348 18.08166522 -0.04194494 -0.24020124 0.23712238 +H 17.29107884 15.11732286 21.82907107 0.71512813 -1.94044464 0.54974234 +H 16.19792000 16.37414208 22.29014481 -0.17481843 0.06513930 -0.68735255 +H 17.88120510 16.76229571 21.91643695 0.51803872 0.00345367 0.36515229 +H 21.34871760 16.70155800 18.90057293 0.65812763 -0.04555525 0.84128194 +H 20.17546662 17.81646208 18.20397278 -0.17662037 0.34521373 -0.09981267 +H 20.39125975 16.16337185 17.60600002 -0.17793908 -0.02120402 -0.54636029 +C 16.81423895 16.24167902 20.12584791 -0.46348654 -0.50551755 1.21720229 +C 17.91865711 16.48663464 19.11362780 0.89804560 0.68140135 -0.58753887 +C 16.93061046 18.50410844 13.98408443 0.16529483 0.15960041 0.60507907 +C 19.89135152 13.43653227 21.74721587 0.60104573 1.24613544 0.84392825 +C 15.61067300 18.43752618 13.51814518 0.17497212 0.16314632 -0.01947351 +C 20.82491888 14.03868969 22.60426595 -0.02495904 0.23669217 0.24809701 +C 17.22209720 18.15461262 15.31405013 0.37632136 0.48857134 -1.31820339 +C 19.42354086 14.16102938 20.67052373 -0.30411341 0.07272417 -0.73229799 +C 20.75076382 16.11138193 21.31277349 0.42374652 -0.02123202 0.31096387 +C 14.58289524 18.04618582 14.37148511 -0.49299594 -0.17417765 -0.29448409 +C 21.26024716 15.35514699 22.37246770 0.08540234 -0.17970911 -0.45951913 +C 16.18411512 17.76246678 16.15494116 1.10378643 -0.18984176 1.18879516 +C 19.83731132 15.49052871 20.44771265 -0.51949482 -0.23788174 0.52045187 +C 14.86401554 17.68115421 15.70170752 -1.04865966 0.62115921 -1.02454290 +C 17.05435746 16.11470129 21.64572945 -0.04064023 2.07309369 -0.97142546 +C 13.75736906 17.10600764 16.54298486 0.17233820 0.66556534 -0.66027192 +C 20.36342766 16.78924214 18.49976277 -1.15943311 -0.20277655 -0.67298147 +N 17.71559565 17.07956531 17.93951763 -0.78102199 -0.15380258 -0.45323448 +N 16.46590210 17.47195912 17.48591279 0.80239429 -0.93642516 1.40182733 +N 19.33045829 16.27114654 19.40873949 -1.11927679 0.73211802 -0.51115027 +Cl 22.51464107 16.04919321 23.34984802 -0.09372423 -0.01724890 0.20859805 +O 15.63989727 16.10533468 19.76370938 0.14804835 0.38803499 -0.84856402 +F 12.49999995 17.25810650 16.01045730 0.39586001 -0.01192650 0.12138253 +F 13.70223220 17.68006400 17.80234139 -0.12560740 -0.57155877 -0.15235719 +F 13.99711605 15.77036175 16.62082640 -0.40362030 -0.49187796 0.82137355 +38 +Lattice="34.73919268 0.0 0.0 0.0 33.65232272 0.0 0.0 0.0 32.41616249" Properties=species:S:1:pos:R:3:forces:R:3 energy=-253.92177454 stress="2.247234763794152e-05 -0.0002036568227022777 -2.026013210939996e-05 -0.0002036568227022777 -0.00010127629993688147 -3.937223223773058e-05 -2.026013210939996e-05 -3.937223223773058e-05 -2.472637503611737e-05" free_energy=-253.92177454 dataset=SPICE index=18 pbc="T T T" +H 17.20298370 15.08392912 17.19488628 -1.18557487 -2.20134999 0.56174071 +H 22.23919255 13.58910540 19.89821368 -0.84603177 0.33568717 -0.97493486 +H 18.76276094 20.33918016 14.09224039 -0.05111026 -0.44346987 -0.47046271 +H 20.48914701 21.15232258 15.39823247 0.76180169 0.84412740 0.24136707 +H 21.07196332 12.50000014 17.75580713 -0.04206242 0.19310290 0.13025068 +H 13.78703858 12.80592600 15.50403947 0.25914771 -1.00643862 0.69362574 +H 13.64168251 15.64360360 12.49999998 0.58583458 0.11455166 1.18808045 +H 15.29286864 14.11071640 16.94110858 -0.42505344 1.04392551 -0.70804674 +H 14.81392495 17.32559851 13.92247533 -0.13273059 -0.73311794 0.69309451 +H 21.99200339 16.06908337 19.91616251 0.94298626 0.71560499 1.54523170 +H 18.17985848 17.95538827 14.59081070 -2.04500661 -1.68996109 -1.67780042 +C 16.09137365 16.81140818 16.33603627 -0.93831470 -0.28302114 1.21991083 +C 20.38754668 17.79393957 18.58177063 1.63950892 1.15816288 1.46254067 +C 17.19011178 16.09872838 16.98745364 2.97932716 0.99446565 -0.87609949 +C 18.51722780 16.45540026 16.98344765 0.56008494 1.92011061 -0.11700356 +C 21.53974948 14.12272725 19.19145835 -0.98988010 0.47629895 -1.34370058 +C 19.11851980 19.72736949 14.91290190 -0.00345147 -0.40833111 0.98418052 +C 20.07970081 20.22753724 15.73273712 0.33740076 1.35364360 -0.00179122 +C 20.86500666 13.53838765 18.04950275 0.33457324 -0.31167034 0.18667877 +C 14.19586226 13.72317390 15.14941768 0.48834506 0.13839743 3.08602031 +C 14.03495275 15.36727058 13.52792071 -0.87469340 1.93982794 -1.90680107 +C 14.89433715 14.61404982 16.01295929 0.47904368 -0.94250792 -0.63434336 +C 14.63500838 16.31546953 14.38290704 -0.20262721 1.13032347 -3.35978365 +C 21.35385484 15.50622236 19.30837664 0.21073218 0.53875353 -1.22306028 +C 18.65568225 18.49424205 15.31393424 0.31374371 -1.01881713 1.76392688 +C 20.46898369 19.64937317 16.92955027 1.40425868 2.23303737 0.10011553 +C 19.97271313 14.27498853 17.23744579 -0.57216820 1.29394531 1.08189435 +C 13.75993611 14.09830273 13.94352541 -0.95732963 0.45456294 -1.40818839 +C 15.16861906 15.96440345 15.57514919 0.25349397 -3.11357439 1.64208907 +C 19.91395943 18.50630237 17.41183242 -1.34937025 -1.81441710 -1.11285857 +C 20.57371019 16.34798205 18.44803353 -1.82254509 -3.01338539 0.46806492 +C 18.99117322 17.84174639 16.54123706 0.11202915 0.34724127 -0.54889945 +C 19.64819349 15.64777076 17.60974412 0.09020043 -0.23662122 -1.52864155 +Br 12.50000013 13.02970183 12.98881270 0.28288392 -0.11735391 -0.14537391 +Cl 21.74188190 20.56004069 17.74634745 -0.28311874 -0.41730046 -0.00995692 +Cl 19.18302006 13.64472764 15.77504767 0.62284808 -0.15024772 0.96955822 +O 15.82160610 17.98515610 16.53246298 0.25952657 1.36100700 -0.14100718 +O 20.81819734 18.44943701 19.54703966 -0.19670192 -0.68519226 0.17038297 +41 +Lattice="35.01480503 0.0 0.0 0.0 30.70009913 0.0 0.0 0.0 31.90672158" Properties=species:S:1:pos:R:3:forces:R:3 energy=-241.58048057 stress="-0.00019089510234351315 3.795287561344997e-05 -0.00010104297360122858 3.795287561344997e-05 -4.863651671629735e-05 5.652374327792963e-05 -0.00010104297360122858 5.652374327792963e-05 -0.000227987829342816" free_energy=-241.58048057 dataset=SPICE index=19 pbc="T T T" +H 21.65509385 16.32013340 14.16733451 0.52542039 -0.03827676 0.44971801 +H 21.49253272 17.50571167 19.40672162 -0.49654128 -0.35087928 -1.67446899 +H 22.51480500 15.22165960 18.98557077 0.79516374 0.75867440 0.86594336 +H 19.81968185 18.20009910 17.67583399 -0.26247802 0.34165472 -0.92844512 +H 22.31921440 13.91134867 17.18647486 -0.65804281 0.57919331 -0.10447603 +H 18.87705984 17.95652513 12.49999996 -0.99568571 -0.23211844 -0.31851567 +H 19.73188678 12.50000003 15.54904456 0.12640616 -0.31460435 0.06858437 +H 18.64086782 13.65408307 14.99853300 -0.51345249 0.64045602 -0.53870216 +H 19.09168308 13.60393046 16.66043767 0.18752394 1.00751558 1.55257126 +H 12.62150210 15.68260102 15.23612832 0.46453512 1.46433890 -0.17956884 +H 12.50000003 17.52897467 14.87967632 -0.05795556 -0.32887158 1.07858515 +H 14.65959205 16.37644537 18.25912140 0.03582093 0.42100674 0.58578016 +H 14.10251315 15.07669588 17.27435362 -0.70220743 -2.04121559 0.10825519 +H 14.74690357 17.73188943 14.58048093 0.78468597 2.55940369 -0.18330202 +H 14.06601722 16.49549697 13.52720431 0.26998169 0.20031650 -0.14415345 +H 16.31928365 15.28803629 16.88619496 0.82047941 -1.25220814 -0.05894770 +H 16.36955476 16.96477531 16.56624807 -0.32890876 0.20998382 0.02028325 +H 17.07547284 18.05160487 14.54621662 -0.55492103 -0.78451377 -0.46190098 +H 16.58127003 17.66455429 12.77886247 -0.13648313 0.06128117 0.95313020 +H 17.49831967 15.35211169 14.57166829 -1.00111561 0.20661451 -0.67677620 +H 16.26495958 15.31860683 13.20502396 0.29254529 -0.48444158 -1.30190732 +C 19.52470803 16.99270657 13.99857922 2.21149437 -0.34814498 0.36031451 +C 21.33413589 16.99360762 18.38987036 1.12684230 -0.92325767 1.25360281 +C 22.02479977 15.78016594 18.20375144 -0.19828473 -0.60417210 1.31049257 +C 20.45434235 17.36637405 17.39033296 0.12117431 -0.07487873 0.53507399 +C 21.76622209 14.88227246 17.18962150 1.07864022 -0.36926948 -0.07379229 +C 20.30229931 16.55447094 16.23217161 -0.08871102 -0.97058559 -0.50292364 +C 20.90963320 15.23455518 16.18891216 0.10969743 1.21568916 -0.37639492 +C 19.47587708 13.56006187 15.67614849 0.27943262 -2.45515842 -2.21440109 +C 13.13510521 16.73252599 15.34340797 -0.85714400 -2.53898415 0.63205764 +C 14.44035735 16.06881686 17.25033935 1.00997101 0.88781131 -1.63740089 +C 14.37453197 16.76602410 14.55306157 0.90595291 -2.58343796 -1.20310491 +C 15.75095380 16.05373452 16.41262710 -0.69157041 1.33429920 -0.72394237 +C 17.10249831 17.30111639 13.70395766 1.24240843 1.04704707 -1.34363260 +C 16.62854807 15.86013662 14.04570513 0.47634787 0.90441653 2.33318664 +S 20.99599652 16.75233799 13.10097454 1.06434848 -0.07911707 -1.39050450 +N 19.45390984 16.94931996 15.23999063 -1.47614021 0.04890485 3.08736274 +N 18.52550909 17.32070735 13.22161354 -2.39686534 0.36238354 -1.75736890 +N 15.46877649 15.83204174 14.95482526 -0.77201165 -0.13422165 1.64860351 +O 20.64240056 14.26706673 15.22323864 -1.01180464 0.91896193 0.83359053 +O 13.40181928 16.87824616 16.74128292 -0.72854876 1.73840433 0.11749468 +38 +Lattice="31.21860945 0.0 0.0 0.0 36.52585595 0.0 0.0 0.0 32.97137503" Properties=species:S:1:pos:R:3:forces:R:3 energy=-226.24368217 stress="-0.00038504370990756633 -2.966167361515403e-05 -0.00022812328881537504 -2.966167361515403e-05 0.0001676663899051697 -3.056564386487395e-05 -0.00022812328881537504 -3.056564386487395e-05 -0.00014056814153707068" free_energy=-226.24368217 dataset=SPICE index=20 pbc="T T T" +H 14.49426684 21.39146323 12.49999988 -0.70179645 0.30803986 -1.08341635 +H 16.64934208 21.67596605 13.39462572 -0.38449778 0.01399594 0.39330929 +H 12.49999990 20.82988843 14.04439459 -0.81896873 0.18535194 -0.44241024 +H 17.10114186 21.04280787 15.67918658 2.44538156 -0.14026452 0.97514860 +H 12.88323175 20.40458793 16.37318523 -0.58132839 -0.27107646 0.45333612 +H 15.59063194 12.50000005 18.61906638 -0.50209441 0.46425408 -0.20118658 +H 14.58174076 13.63596038 17.67824500 0.36551009 -0.64050036 0.28439022 +H 17.26196109 24.02585590 19.26725822 -0.37026869 0.85407746 -0.26047090 +H 17.34797617 22.65875885 20.47137515 -0.08325335 0.57207626 -1.06760183 +H 18.71860955 22.91472877 19.38381566 -1.08495801 0.79120414 0.01913871 +H 17.77893440 16.78267383 17.78121098 0.39553334 -0.55613585 -0.33057936 +H 16.92699821 16.78200614 19.31191432 -0.12562806 0.20793860 0.06351874 +H 14.05728623 17.00015133 18.53643450 -0.31248509 0.00906246 -1.02849846 +H 15.13621948 17.69969234 19.50644543 0.55241876 0.17993731 1.05547293 +H 17.28688135 22.22824174 17.38298865 0.25742495 0.36900514 -0.62142977 +H 17.76415114 21.09371724 18.60447193 0.33226283 -0.94616558 -0.01200369 +H 15.63594981 21.20984170 19.66231233 -0.57901600 0.53720086 -0.21779048 +H 15.00648555 22.39214677 18.32548002 0.19445974 -0.67916753 0.44622207 +H 15.71479646 17.57059608 16.64029623 -0.23751487 -0.09582427 -1.65059604 +C 16.25709368 14.38407968 18.58549954 -3.36993396 -0.46303378 -0.51553928 +C 14.55399179 21.28804941 13.55290217 -1.10130597 0.51548552 0.96865769 +C 15.80696004 21.44914158 14.08299253 2.11849089 -1.38558960 0.46202446 +C 13.48033885 21.02907196 14.41609640 1.09095446 -1.18938597 0.05917192 +C 16.12769473 20.97928977 15.36975220 -4.73726029 0.83806445 0.73023397 +C 13.71919587 20.64886446 15.75383773 0.90897625 1.11705356 -0.07794688 +C 15.00358035 20.67479709 16.32968708 1.75432815 -0.07216168 -2.70734256 +C 17.57857679 23.01768091 19.40995471 1.89459770 -2.57129176 0.90000603 +C 16.78632435 16.75152422 18.22549531 1.45189316 -0.89814276 0.21622417 +C 14.75259022 17.84676917 18.51597181 -1.98450406 -0.47254608 1.79954353 +C 15.34135883 20.28481637 17.76000313 -1.26190558 -0.88852717 -0.46591648 +C 17.11085116 21.91584888 18.39882451 0.68833183 2.10674628 0.93052944 +C 15.69355126 21.55298495 18.60710700 -0.12519469 -1.59863327 0.06038540 +C 15.93693529 17.82724209 17.63978093 -1.49820051 2.35581747 0.88418850 +S 13.90585693 19.41936397 18.60585936 -0.46201916 0.33634783 -0.50899287 +N 15.26030752 13.45282011 18.43083939 -1.12183740 -0.07345473 -1.82906832 +O 17.00461735 14.17138670 19.45981830 4.94668726 0.15930638 3.36409401 +O 16.04360303 15.50926525 17.90342466 0.24984727 1.66506499 -1.40049823 +O 16.36557367 19.26339601 17.72744027 1.79687320 -0.64412914 0.35569251 +24 +Lattice="30.22154041 0.0 0.0 0.0 31.90417077 0.0 0.0 0.0 31.60089157" Properties=species:S:1:pos:R:3:forces:R:3 energy=-133.40996457 stress="-0.00017812099258913367 -5.4922253175846614e-05 6.296348897516006e-05 -5.4922253175846614e-05 -1.795511782317477e-05 2.67852429269451e-05 6.296348897516006e-05 2.67852429269451e-05 -0.0001886568347558801" free_energy=-133.40996457 dataset=SPICE index=21 pbc="T T T" +Si 14.91074743 14.93334565 14.93147941 0.39843210 -0.48083357 -2.68179216 +H 17.72154048 16.58091340 17.61056887 -0.25520382 1.14838906 0.93924600 +H 17.27573679 17.75906105 19.10089157 0.76522792 0.38412567 0.34920915 +H 15.69510641 19.40290494 18.83336569 -0.27920042 -0.56907113 -0.26581094 +H 14.46149033 18.13374267 18.85614298 -0.76958264 -0.02853545 0.14344832 +H 14.54402294 19.40417090 17.51930423 -0.15302565 -0.66821499 0.19486969 +H 12.76846180 15.22483141 13.59150365 0.12413544 -0.08458682 -0.26283318 +H 13.22989970 16.50007876 14.83149293 -0.37301225 -0.23704478 -0.74529302 +H 12.49999993 15.07309709 15.32876740 -1.84088359 -1.07480601 1.43770753 +H 15.53941652 12.66210751 14.07666297 -0.37273514 -0.10014272 -1.79895226 +H 14.63814007 12.49999987 15.50336201 -0.22203406 0.03591292 0.15042380 +H 16.35533404 12.78309611 15.46721723 -0.87725847 1.15813810 0.10257704 +H 15.24894702 15.69365905 12.50000000 -0.55368062 0.31460581 -0.21181874 +H 16.51395602 16.27900136 13.56646436 0.43046198 0.56674974 0.07610019 +H 16.34793762 14.59675761 13.16840057 0.96058017 -0.66780107 -0.44721057 +C 15.42746324 17.05908131 16.19927084 2.76453083 0.39664824 3.38820783 +C 17.13779601 17.43676160 18.08614838 0.88949185 -2.56944323 -1.28582134 +C 16.00560584 17.75754209 17.48680556 -1.29104871 -0.44449171 -0.90687164 +C 15.09341488 18.70644359 18.18938186 0.45275061 1.71290107 -0.11703949 +C 13.13972255 15.41902508 14.59167882 1.35950766 1.07450181 0.63862243 +C 15.37182448 13.14745258 15.00281274 0.83539397 -1.67160062 2.30210095 +C 15.80319012 15.48673370 13.40673229 0.05127577 -0.06668331 -0.36965521 +O 14.75781314 17.69625864 15.43687626 -0.88183138 0.31537093 -1.27071163 +O 15.78978052 15.71402540 16.13786336 -1.16229157 1.55591209 0.64129725 +27 +Lattice="34.3648956 0.0 0.0 0.0 29.88833926 0.0 0.0 0.0 32.23829949" Properties=species:S:1:pos:R:3:forces:R:3 energy=-164.74431209 stress="-0.00026823723079007997 -7.962408035657188e-05 -9.818921207416485e-05 -7.962408035657188e-05 4.568513798650482e-05 2.6243117927289132e-05 -9.818921207416485e-05 2.6243117927289132e-05 5.458641005280109e-05" free_energy=-164.74431209 dataset=SPICE index=22 pbc="T T T" +H 12.49999984 14.16470506 13.55816793 -2.03527505 -0.04211404 -0.08410531 +H 16.57704040 12.52639756 12.51646529 0.94247169 -0.75070525 -0.22639389 +H 14.23522775 15.45816837 14.72305761 0.26284906 0.70710361 0.32553304 +H 15.92015371 14.72093213 18.87873948 -0.47369919 -0.22695437 0.13922075 +H 15.26442510 14.15502512 16.43961230 -3.36509569 -0.88392277 -0.96662177 +H 21.86489576 15.76202099 19.35776901 0.57138665 0.00302828 0.10074834 +H 21.37971292 17.38833938 19.42881255 -0.33028179 -1.78080184 0.00401697 +H 17.44698842 15.40674100 13.85126694 0.92498908 0.38315975 0.03564553 +H 17.96877297 13.64406214 14.00699888 -0.61292852 0.88875418 0.25093811 +H 18.41417398 16.75545021 19.11480217 -1.88378803 4.09792389 1.60475838 +H 18.76368627 15.21490448 19.73829958 -0.30531711 -0.40725054 0.52776298 +H 20.08145012 16.92422877 17.68446361 0.05022987 -0.18571117 -0.42239577 +H 20.45107447 15.15939556 17.80640724 -0.13219090 0.76654960 0.26031603 +C 17.17725733 14.64911762 15.80975201 -1.45792143 -0.73035533 0.60374651 +C 13.49981211 13.92972951 13.41601024 4.48139934 -0.44832441 0.25483580 +C 15.75174304 12.99796472 12.98067553 -0.14165868 0.76301660 0.04014033 +C 14.54683935 14.67209309 14.06540082 -0.88451499 -2.47248924 -1.94996165 +C 16.49486569 14.80603559 17.97699749 0.43555254 -0.78334664 -0.80031480 +C 15.87060193 14.13296125 13.76690801 -1.61338683 -1.50550934 -0.14631540 +C 17.76489051 15.26494324 17.81069106 0.65449944 0.92198030 0.36098199 +C 17.22206503 14.44347270 14.30126492 -0.55882155 0.11046826 0.86036446 +C 18.67879329 15.83534426 18.85813211 1.82394022 -3.26107229 -1.51395771 +C 20.11589233 16.07312692 18.37636715 0.34843249 -0.74465792 -1.12606330 +S 14.21421087 12.49999988 12.49999991 -1.63870498 2.25398525 1.13910784 +N 18.10809891 15.22235953 16.47812095 2.46458564 0.74112899 0.60005020 +N 16.15769520 14.28608429 16.73294472 2.59065531 0.96426638 -0.33358512 +N 21.06936973 16.37031027 19.44340619 -0.11740659 1.62185007 0.46154745 +44 +Lattice="37.42583927 0.0 0.0 0.0 32.70890309 0.0 0.0 0.0 33.92013324" Properties=species:S:1:pos:R:3:forces:R:3 energy=-258.00866488 stress="-0.0001327637710090845 5.88586793589043e-07 3.133414215901658e-05 5.88586793589043e-07 -0.00010081070208061796 -2.0234598095565973e-05 3.133414215901658e-05 -2.0234598095565973e-05 -4.5007172782233126e-05" free_energy=-258.00866488 dataset=SPICE index=23 pbc="T T T" +H 12.65505764 13.99388206 17.60156316 -0.50504468 -0.02750345 0.24874885 +H 17.73718721 14.40998347 12.49999988 0.41037621 0.14323434 -0.22359751 +H 15.61935141 12.50000006 13.92681026 -0.13817254 0.23243306 0.02372896 +H 21.96064302 16.68684858 18.64070475 0.22546414 -0.06482761 -0.31417242 +H 21.65525828 20.20890303 17.63176327 -0.07980634 0.30195443 0.12638251 +H 19.31207663 13.44002286 16.29453766 -0.08353500 -0.13822172 0.17448686 +H 18.79394620 14.66846983 15.11814979 -0.12059211 -0.05014811 -0.30108897 +H 20.35900460 14.83065234 15.95480446 0.29090942 -0.02907990 -0.10452636 +H 24.08771440 20.17794700 18.10851482 0.11211591 0.35810791 0.17878309 +H 23.91018006 20.15545766 16.33435040 0.10000287 0.33801555 -0.22763020 +H 24.92583912 18.94084002 17.14830131 0.07034399 -0.07407169 -0.04554620 +H 22.24278145 15.39556421 20.55933230 0.17119430 -0.00471165 -0.12451091 +H 20.48056523 15.16841593 20.44430709 -0.20215207 -0.22852403 0.12048214 +H 21.14110172 16.49700741 21.42013336 -0.08139057 0.05029042 0.21374031 +H 18.06184813 17.04929168 15.71078506 -0.23022354 -0.01921234 -0.28599043 +H 17.85731442 17.73346250 17.31560796 -0.31667341 -0.13699481 0.30244641 +H 15.05723327 15.91180458 15.37011736 -0.05370895 0.26572662 0.04329687 +H 15.65338534 14.33972867 15.91316546 0.30637537 -0.02294805 0.02222627 +H 13.91276907 14.72176964 13.41371296 -0.03013933 -0.09591591 -0.06770954 +H 19.79695533 18.53171314 15.75783330 0.06270180 0.26513973 -0.23180889 +H 20.61501606 17.05990964 16.26381688 0.33448170 -0.09116451 -0.11905434 +H 19.62831562 19.34052646 17.99329660 -0.02479524 0.22678393 0.26700278 +C 22.83143714 18.62066500 17.35461543 0.92933466 0.53165534 -0.23972718 +C 13.53514609 14.61386199 16.09174547 -0.03035199 0.58274016 -1.08330853 +C 16.04108373 14.79840627 13.15208527 -1.03739853 0.95522279 0.30997750 +C 20.28081604 17.68904283 19.11198328 0.23861437 0.23404443 0.29021456 +C 19.32427446 14.50378541 16.05542108 -0.02318032 0.50595469 0.12317008 +C 24.02096841 19.54289023 17.22707811 -0.15293655 -0.02327845 0.03756107 +C 21.28112713 15.90735159 20.51212463 -0.35546442 0.46700500 -0.31022511 +C 18.50933280 17.10877217 16.70352899 0.44632431 0.03722572 -0.25289989 +C 14.85046112 14.83854042 15.36509209 0.27209021 -0.31923593 0.70040693 +C 14.79721276 14.32062798 13.92198038 1.07486917 -1.26110487 0.20663824 +C 19.87528087 17.80019978 16.56338694 -0.15104979 -0.40622907 0.29724995 +C 20.35243225 18.54197523 17.82919304 0.26659260 -0.31812645 -0.69849067 +S 18.51349642 15.42507974 17.38990967 -0.21412729 -0.11366269 0.35349310 +N 21.23562630 16.78236250 19.34422663 0.92577371 -0.51129600 -0.12839542 +N 21.65030347 19.20343920 17.57530762 -1.06045195 0.42755343 0.41749538 +O 22.98788201 17.41117513 17.25147584 0.02217104 -1.79481298 -0.05703467 +O 12.50000015 14.97292103 15.55862070 -0.67652367 -0.07801334 0.15771676 +O 16.06772457 15.93629504 12.71699139 0.40056488 0.14609000 -0.27432794 +O 19.36910426 17.89600906 19.90803148 -1.08646881 0.25713821 0.54226095 +O 13.58039019 14.05378057 17.31878560 0.81622671 -0.08562284 -0.13136455 +O 17.08171892 13.93615052 13.03735823 -0.48719029 -0.46503993 0.27380007 +O 14.71963760 12.88085337 13.94593986 -0.33514997 0.03343057 -0.20989990 +42 +Lattice="34.05582967 0.0 0.0 0.0 30.92970859 0.0 0.0 0.0 36.69833343" Properties=species:S:1:pos:R:3:forces:R:3 energy=-239.76786174 stress="-2.071329063797559e-05 -5.062559829358859e-05 -9.845337770640875e-05 -5.062559829358859e-05 3.344764822073229e-05 7.672198458283732e-05 -9.845337770640875e-05 7.672198458283732e-05 2.4869386734718734e-05" free_energy=-239.76786174 dataset=SPICE index=24 pbc="T T T" +H 13.29049731 16.79115051 19.95644546 -0.29966103 0.03579751 0.12236713 +H 12.49999986 18.41540838 20.16578450 0.60946938 0.03923814 0.32722756 +H 13.10424598 17.95026856 18.55712223 0.24273228 -0.19611394 1.35298069 +H 20.48923119 14.22255018 12.73701793 -0.93054188 0.61772068 1.05218938 +H 19.12699392 15.13009247 13.77679254 0.15594661 0.46234291 -0.84076933 +H 18.86158083 13.80412133 12.49999991 -1.17427440 -0.03651594 -0.33396294 +H 20.48557666 17.01500056 24.19833352 1.42341602 0.24041337 0.98829089 +H 19.28690885 17.79409889 23.18380186 0.35102520 -0.13654998 -0.56621150 +H 18.96493550 16.26880959 23.92355035 0.02205207 -0.37959650 -0.27519208 +H 16.67891546 17.69946357 18.38302937 1.48484395 1.15634242 -0.61674827 +H 15.16346067 17.04429100 18.09258334 -0.54506953 -0.78035806 -0.49321872 +H 21.55582981 14.32198331 15.35564402 -0.15870711 0.84080522 -0.60114670 +H 21.14217918 13.01175508 16.21692932 0.80404242 -2.20192999 1.77582362 +H 21.23330782 13.76839318 22.49725971 -0.56737838 -0.28727527 -0.76428901 +H 19.41397728 13.77317368 22.46088249 0.64880449 0.63277567 0.15280478 +H 19.26393956 16.32018446 18.76724404 0.57202007 0.00557209 0.54408611 +H 18.03486807 16.19949611 17.59230175 -0.97265938 0.72210582 -0.85968132 +H 17.04200203 13.33878386 20.26137742 0.22690712 0.95375501 0.67226120 +H 18.03412123 14.49730218 21.33315408 -0.31343759 0.20733846 1.10368322 +H 19.97799120 12.49999986 18.20838897 0.50185811 1.09975473 0.32406850 +H 18.33277382 12.53295763 18.20824475 -1.02961525 0.00392621 -0.18263273 +C 16.34943995 16.05723399 19.75106470 0.46616176 -1.35362180 0.94809365 +C 19.84707276 14.77954598 16.67186021 1.88247231 1.53729361 -2.32611258 +C 20.24559851 13.64243720 20.54102716 -0.49764622 -0.20199772 0.63271782 +C 13.32251728 17.85488876 19.68863864 -0.52924120 -0.33640813 -1.99508911 +C 19.47410319 14.22581759 13.27054747 1.76829575 -0.66300504 0.27745056 +C 19.77267133 16.84190956 23.44831170 -1.27362062 -1.05369226 -1.10660890 +C 15.86760002 17.25779847 18.87350223 -0.46403277 -0.76254256 2.05656967 +C 20.69534286 13.83582088 15.79137912 -2.22716871 0.28935630 0.09509658 +C 20.34245329 14.15083779 21.94530136 -1.18153965 0.15168569 2.07322831 +C 18.49500047 15.66658899 18.37718296 -1.25705602 -2.25547691 1.61941787 +C 17.83906953 14.14321795 20.35026151 -1.33810912 -1.11836314 -1.73889200 +C 19.15481208 13.19803884 18.45483957 -1.19092029 -0.76681368 0.27678448 +S 15.00083965 18.42970873 19.99133603 0.25944407 0.63731060 -0.31038359 +S 19.50463663 13.01783277 14.63747525 0.61931986 -0.06488007 -0.37690245 +S 20.55902487 15.97043162 21.94449877 -0.65390827 1.29584782 0.30238468 +N 17.45558897 15.24413711 19.46322756 1.04224873 2.08325388 -2.92205123 +N 19.06225446 14.44400937 17.72262121 0.69516472 0.66248388 -0.10544829 +N 19.02486389 13.50789823 19.86462770 2.08046441 0.26788066 0.59537865 +O 15.79008249 15.78286026 20.82244833 -0.52391360 0.11644457 -0.25231880 +O 19.90714418 15.96683109 16.23165820 -0.68188244 -0.63872209 0.94902803 +O 21.26447605 13.18504280 20.08807027 1.95369410 -0.82558216 -1.57427381 +21 +Lattice="29.44250172 0.0 0.0 0.0 33.72673067 0.0 0.0 0.0 30.09294836" Properties=species:S:1:pos:R:3:forces:R:3 energy=-142.89825474 stress="0.00015248333849610996 -0.00015296734880429483 6.0919956472254627e-05 -0.00015296734880429483 -0.0002551542162660423 -1.723393640971546e-05 6.0919956472254627e-05 -1.723393640971546e-05 -8.523075934775244e-05" free_energy=-142.89825474 dataset=SPICE index=25 pbc="T T T" +H 13.24315601 16.44508979 14.25967238 -0.41405521 0.41812442 -0.31285787 +H 16.93595824 18.80129755 17.59294850 0.46358103 1.08166242 0.47654842 +H 16.94250183 16.38962484 17.00029978 -0.46265816 0.85601775 0.20624125 +H 15.12680483 17.45421314 13.14122612 0.47632089 0.22171453 0.55217961 +H 12.78054453 12.49999991 14.98681521 0.54147269 1.10044395 -0.35144443 +H 16.67825744 14.91827834 15.47872538 -0.71980197 0.40861577 -0.33142332 +C 15.51237706 20.09572171 13.46123875 0.31987328 -2.53833953 2.09123659 +C 13.40330291 15.40769704 14.47074853 2.99011282 1.80358890 -1.03120887 +C 14.72508192 14.84203097 14.76423091 -0.28111627 1.05970491 0.38260442 +C 16.65143032 18.60381944 16.57984863 0.58962551 -1.18807811 0.30128501 +C 16.53992479 17.21341406 16.37594423 -0.49940497 1.09453841 -2.48864318 +C 15.61628201 17.77609296 14.08330874 -0.19330556 -2.90060679 1.34289228 +C 16.41439168 19.55817260 15.57145710 -0.22784264 -1.21661710 2.28308417 +C 15.82436365 19.07831846 14.39366304 -0.17886038 2.71027702 0.30551310 +C 16.00147296 16.82565177 15.10757701 1.05561802 0.98132501 0.29921281 +N 15.67016679 20.67457865 12.49999986 -0.12859327 2.99666248 -3.82450580 +N 12.49999989 14.47604535 14.35010349 0.56077286 -1.48477764 2.09438972 +N 14.52036408 13.56037203 15.04579588 0.59794202 0.28482787 0.16411196 +N 13.22656516 13.43895647 14.87134586 -2.71715847 -3.11800427 -0.89563119 +N 16.00924431 15.46740111 14.90769573 -1.61809338 -2.25007330 -0.76818865 +Cl 16.63171061 21.22673076 16.00128491 -0.15442884 -0.32100670 -0.49539603 +43 +Lattice="43.89264074 0.0 0.0 0.0 29.2683408 0.0 0.0 0.0 31.81905691" Properties=species:S:1:pos:R:3:forces:R:3 energy=-283.43747861 stress="0.0002786038406783872 6.416994148164766e-05 -0.00022844747904088254 6.416994148164766e-05 -1.876265051539067e-05 -2.7306995640814185e-05 -0.00022844747904088254 -2.7306995640814185e-05 8.096264064521795e-05" free_energy=-283.43747861 dataset=SPICE index=26 pbc="T T T" +H 22.36813786 15.75353283 14.87357792 0.40640450 -0.25706031 -0.33444152 +H 31.39264081 15.78936957 13.67433739 -1.45863939 -0.42372958 1.14391197 +H 29.51035319 16.76834084 12.50000005 -0.46595660 -0.94056900 0.64766037 +H 30.82043308 14.64978330 15.90814783 0.95070061 -0.70280510 1.36943126 +H 18.05288644 16.62996510 15.12856884 -0.37004437 -0.66595690 0.19122690 +H 17.57319255 12.81737122 17.08638205 0.41498852 -0.25945788 0.09319756 +H 20.22478692 16.48721550 15.25395565 0.59495176 -0.33721116 0.46707376 +H 20.05385581 12.71216412 17.35006275 0.01918153 0.24440550 0.15600280 +H 27.04326505 16.38259786 13.27936107 -0.07424541 0.35704776 -0.82473962 +H 28.55503557 14.27831099 16.59708005 -0.27377827 -0.31479950 0.80233200 +H 23.15096136 12.49999996 19.31905686 0.48786044 0.23400626 0.06818654 +H 24.88910466 12.73634065 19.24716234 1.31076503 -0.27418578 0.49066109 +H 13.77922944 16.11348717 14.72007770 -0.68411244 0.53621557 -0.90841948 +H 13.66503966 14.45311176 15.36659671 -0.06155000 -0.66019210 -0.26605237 +H 15.68331019 16.68148908 16.08315741 -0.13974480 0.85460675 -0.50307594 +H 15.21603265 15.56488432 17.29863839 -0.66661439 0.06864218 1.27081308 +C 25.02366326 15.21574492 14.80432279 -0.38527127 2.69451179 -3.92285431 +C 23.71081857 13.64611541 17.78037382 -1.41653375 -0.08151390 1.06268716 +C 24.65514635 14.16392153 16.76555813 0.43240902 -0.10318978 0.42341656 +C 21.86440705 14.58559930 16.61570088 1.42322635 -0.67036990 0.91337674 +C 22.74163483 15.10132151 15.65868197 -1.37898795 -0.57276401 0.35360627 +C 30.34376515 15.61456440 14.12777232 0.90661207 0.44376400 -1.09300400 +C 29.27251609 16.08122849 13.36774932 -1.75291027 1.47163013 -0.70473416 +C 30.02799227 15.01244497 15.33271800 -1.27763740 0.50735278 -1.61320401 +C 18.40901377 15.72049355 15.65714001 -3.40160658 0.62216107 -0.66379947 +C 18.23941699 13.62197108 16.76009798 -3.25232030 0.37187878 -0.50340592 +C 19.73239181 15.64980466 15.76803611 2.40333330 0.58584869 0.34485745 +C 19.60313018 13.61260462 16.91834529 -0.48252836 -2.33237485 1.27574527 +C 27.90239283 15.95102798 13.75824393 -0.05385135 -1.54364736 2.06095841 +C 28.67311248 14.82914614 15.68647750 0.94931827 -1.37587850 1.78080968 +C 17.54309317 14.69374318 16.13434950 0.65242128 0.75303386 -0.31307228 +C 20.37577628 14.62493156 16.50141414 2.41297755 2.33303395 -1.62676493 +C 27.53827660 15.16832991 15.00281038 1.49770106 2.44567001 -3.15786187 +C 13.78485077 15.49610079 15.58648325 2.04752544 0.37264139 1.82295911 +C 15.21308043 15.72692176 16.24684737 0.64712231 -1.52036216 -0.27985117 +N 22.38226252 13.88826820 17.77595097 0.45215833 0.91163005 -3.13313224 +N 25.96992188 14.25162060 16.64523596 1.05969102 -0.40822566 0.78850902 +N 23.99234685 12.86483100 18.86981760 -0.24378506 0.14122051 -0.98024394 +N 24.10191034 14.77744303 15.68809327 -3.88594842 0.44388909 0.89168490 +N 26.20903318 14.97302462 15.46944735 0.68917134 -0.98104650 0.21657301 +Cl 12.49999993 15.93803167 16.77124897 0.29494218 0.09126249 -0.47393763 +O 24.71570152 15.80180539 13.69198170 1.41979017 -1.45699833 2.75427188 +O 16.17396012 14.67365603 15.80202745 0.25281430 -0.60211434 -0.08735794 +22 +Lattice="29.21202891 0.0 0.0 0.0 37.57076523 0.0 0.0 0.0 28.85394815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-126.07240077 stress="5.4101588348429865e-06 -7.80849054816017e-05 -5.126685718269096e-05 -7.80849054816017e-05 0.00010977032601573213 -3.94310022876599e-05 -5.126685718269096e-05 -3.94310022876599e-05 0.00016330638370528393" free_energy=-126.07240077 dataset=SPICE index=27 pbc="T T T" +H 15.46973849 12.49999986 12.50000008 -0.14018496 0.86533692 0.35359632 +H 15.43830927 16.14382832 15.81743833 0.04971544 -0.02268163 -0.23222558 +H 14.97234936 17.39842814 14.62657819 0.00187160 -0.21076006 0.03331447 +H 16.47043831 16.44628876 14.38478037 -0.02598016 0.24115241 0.30072833 +H 13.84720922 15.02922921 14.49644890 -0.03376462 -0.39012829 -0.58943338 +H 14.30997975 15.87740914 12.99229027 -0.07259980 -0.40852853 0.04364151 +H 12.50000011 25.07076537 15.93755905 -0.26140385 -0.54604704 0.39887273 +H 14.54774931 20.38414717 14.50942885 -0.11700336 0.11964467 -0.04677261 +H 14.23843920 21.67426638 13.30558962 -0.13297482 -0.27865790 0.00267320 +H 12.86608934 20.79264696 14.04632933 0.08675348 0.24587562 0.21129785 +H 13.69644974 21.97063622 16.35394807 0.01270190 0.17492939 -0.33972145 +H 15.03693891 22.57793608 15.33890945 -0.09327579 0.11861093 0.33949510 +C 15.54583904 14.17046972 13.44680026 2.15186778 -0.22170157 1.57732973 +C 15.42887846 16.40134812 14.74496998 0.74578738 -0.09527121 -0.27312679 +C 14.70916885 15.35650889 13.88377946 -0.45809696 0.64177227 0.26233544 +C 13.24538943 23.61981548 15.01667924 -1.05033051 -0.56525802 -0.97019034 +C 13.86951991 21.20971664 14.23547994 0.13009139 0.71289757 0.27781272 +C 13.95859936 22.32765618 15.33942911 0.40886347 -0.86438594 -0.74667881 +O 16.71202880 13.92425947 13.79548897 -0.79010923 0.84513262 -0.09561634 +O 14.90333916 13.29461027 12.69954042 -1.43095771 -1.23865130 -1.38133901 +O 13.03206975 24.09289566 13.88482916 0.58435808 -0.36618561 2.07946409 +O 12.73307938 24.13863544 16.19986770 0.43467126 1.24290469 -1.20545717 +46 +Lattice="36.21197201 0.0 0.0 0.0 29.59819566 0.0 0.0 0.0 37.06693894" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.75941915 stress="6.772881253617155e-05 -2.5920269626243694e-05 -0.00011219599491486976 -2.5920269626243694e-05 6.369356453912376e-05 5.5897145693763955e-05 -0.00011219599491486976 5.5897145693763955e-05 -0.00019263034798616381" free_energy=-295.75941915 dataset=SPICE index=28 pbc="T T T" +H 19.40910061 14.50237503 19.82088210 -0.24236469 0.16144815 0.41012684 +H 19.95022154 12.87297305 14.03045022 -0.36822962 -0.24729779 -0.70214047 +H 18.40692053 14.20493655 13.44663777 0.23302499 -0.11238401 -0.25382957 +H 16.20584679 14.97148453 12.75881513 -0.04143761 0.13912355 -0.48443094 +H 17.22410644 14.47305299 17.54839296 0.17157367 -0.09680057 0.75882643 +H 23.71197189 12.49999997 16.01594303 -0.44989448 0.10713311 0.36343087 +H 23.52634896 12.92362444 17.74640492 0.12559652 -0.27475184 -0.53786996 +H 14.00228202 17.09819569 13.21283732 0.38343464 0.57003748 -0.50979394 +H 12.50000012 16.31366029 13.52117716 0.16436850 -0.43426925 -0.01636987 +H 13.74155727 15.45951438 12.50000005 -0.09253767 0.31171989 0.59836301 +H 22.53637195 13.99255588 23.62831022 -0.34853371 0.02632011 -0.06090062 +H 21.08461118 12.93056463 23.63155135 0.22137976 0.77464287 -0.00733592 +H 21.10283485 14.44794069 24.56693889 -0.23947528 0.34235906 0.52038350 +H 22.52560649 16.24934045 22.37007854 0.34049367 -0.21689212 -0.00216921 +H 21.18411588 16.76797750 23.39974584 -0.08381392 -0.11968703 -0.01617588 +H 21.03995059 16.78491655 21.64534204 -0.45960277 0.71620715 -0.86499446 +H 14.30828441 14.67454477 17.60373130 0.04877131 0.40203714 0.11731695 +H 14.83685427 16.39095953 17.48585325 0.29150173 0.17405504 0.48404394 +H 12.64395357 15.09717741 16.04067965 0.17344276 0.38855296 -0.07109604 +H 13.13816841 16.83052026 15.99640134 -0.10111555 0.05210447 0.05695358 +H 19.76678980 14.84925848 22.57909456 0.15586852 -0.18950183 -0.49229049 +C 21.28868918 13.69098667 19.02041229 -0.36193906 0.32945432 -0.68061069 +C 20.43077686 14.20338797 19.97496529 1.64900130 -0.64771755 1.23620852 +C 20.21688542 13.07071238 15.04548868 0.67027536 0.59940920 1.24016005 +C 20.89854139 13.52056647 17.60944443 0.75937800 0.20321310 0.46318670 +C 19.30920808 13.72113569 15.95016997 0.39630988 -0.28424148 0.49791687 +C 21.82128726 13.03786933 16.63914465 1.25589844 -1.18965072 -0.83777400 +C 17.65822714 14.38566964 14.20275737 0.23720392 -0.04425442 0.53504211 +C 16.42975591 14.86601550 13.80734728 -0.24711685 -0.20578643 -0.75538921 +C 17.00001046 14.54924525 16.50652656 -1.28607342 0.52034882 -0.52776322 +C 17.97210455 14.19471955 15.56791271 0.35925710 -0.02779372 -0.85455057 +C 15.46176572 15.13614758 14.75914991 -1.75455699 0.89717663 -0.87330149 +C 15.73907845 15.03870618 16.08642210 2.93500922 -1.03818995 1.74398127 +C 13.58121609 16.11363213 13.39651845 -0.27766263 -0.14608281 -0.03463567 +C 21.42797056 14.00444962 23.64029915 0.31840261 -1.41456700 -0.70185054 +C 21.44280588 16.24334623 22.46824402 -0.32181297 -0.90694384 0.63253832 +C 14.61889876 15.48966162 16.92098497 -0.97568217 -0.41310911 0.74774571 +C 13.50712676 15.79713212 15.91748212 -0.47737033 -0.39189794 -0.56234616 +C 20.86267090 14.78491941 22.45122696 1.00048321 0.80499629 0.55325990 +N 22.53109949 13.44008040 19.60035309 -0.88843988 -0.39884981 -1.90117587 +N 22.47051468 13.70669798 20.83655885 -0.39377778 0.75120252 2.50565572 +N 19.66334161 13.90778872 17.26303387 0.34669185 -0.57241529 -1.09247350 +N 21.49629422 12.74221414 15.37541557 -2.95648233 0.87198672 -0.79387994 +N 23.12087736 12.67607549 16.83118550 0.81375248 0.61842311 2.15238135 +N 14.14131644 15.58257243 14.61295346 0.19273997 -0.54389702 -0.58994714 +N 21.19280567 14.16082280 21.15189620 -0.87593973 0.15502982 -1.39242627 +15 +Lattice="28.67012861 0.0 0.0 0.0 31.09518768 0.0 0.0 0.0 29.58520829" Properties=species:S:1:pos:R:3:forces:R:3 energy=-77.48061767 stress="2.3088603041485603e-05 -5.272235838631956e-05 4.443671133114565e-05 -5.272235838631956e-05 -5.167452135124803e-05 5.636359239526859e-05 4.443671133114565e-05 5.636359239526859e-05 0.00011336280759689888" free_energy=-77.48061767 dataset=SPICE index=29 pbc="T T T" +H 14.66523925 16.14080886 12.67093022 0.37351548 0.25538201 0.35398299 +H 13.42691963 13.60413963 15.49497888 -0.05610990 0.07615979 0.12719448 +H 12.84641977 15.27689904 15.22256894 0.15834646 -0.05849660 0.06898868 +H 14.48507932 14.99485915 15.88932870 0.08031882 -0.03855954 -0.44834779 +H 15.80427881 13.67162956 12.49999991 0.07177614 -0.14568996 0.09037702 +H 14.97941914 12.49999989 13.57527963 0.05601624 0.04577525 -0.03306245 +H 16.17012857 13.65385960 14.25361934 -0.19723558 0.11241164 -0.08313262 +H 13.43507972 14.41677940 12.94643981 0.01035641 -0.00844092 0.31276187 +H 12.59706993 18.59518779 16.96042833 0.08497334 -0.50011314 -0.24225560 +H 12.50000004 17.04610825 17.08520838 0.16479818 0.43910204 -0.32015737 +C 13.72931953 14.61711917 15.18027895 -0.70913538 -0.94115173 -0.90196446 +C 15.37063881 13.52882958 13.50407957 -0.51591439 -0.04500517 -0.27592785 +C 14.24398934 14.57502934 13.68839985 0.58108748 -0.85164839 2.45080848 +O 14.81067909 15.85330867 13.59644962 0.17019395 1.56728700 -1.69173825 +O 12.77895007 17.76168781 16.47007835 -0.27298724 0.09298772 0.59247287 +43 +Lattice="33.47793155 0.0 0.0 0.0 32.47293678 0.0 0.0 0.0 38.81511512" Properties=species:S:1:pos:R:3:forces:R:3 energy=-286.191318 stress="-0.0002457532989112008 5.697115961810945e-05 6.910300560041727e-05 5.697115961810945e-05 1.5287016226569572e-05 -9.153179374616924e-06 6.910300560041727e-05 -9.153179374616924e-06 9.280935576612804e-05" free_energy=-286.191318 dataset=SPICE index=30 pbc="T T T" +H 13.55943471 12.50000012 13.38164524 0.45793206 0.26599114 -0.40868856 +H 20.65227652 18.17759404 26.31511524 -0.36597656 -0.00620484 -0.01651294 +H 20.97793142 17.61925859 23.72113836 -0.60806690 0.21695829 -0.27157845 +H 12.63636545 13.69597383 14.87156110 -0.64131431 -0.37722123 0.17380838 +H 15.89741728 15.15179079 12.49999988 -0.11216573 -0.15309316 0.13273656 +H 12.50000013 15.87385869 16.00134101 -0.57063895 0.06841784 0.54755554 +H 15.81617070 17.24209939 13.72195560 0.51478156 0.79906614 -0.28191519 +H 20.58680641 16.25561963 19.29578944 0.52888121 0.23061865 -1.15524477 +H 20.15498260 16.42513128 17.56749869 0.25907101 -0.52182387 -0.21618728 +H 16.37612693 17.11103245 16.34117123 0.06850051 0.07338370 0.17345635 +H 15.37851236 19.36283350 21.43975319 0.50946636 -0.32285714 0.18888606 +H 16.30203926 19.97293666 22.84315094 -0.01116667 -0.47187050 -0.01977091 +H 15.54061384 18.32629476 22.88486865 -0.06799186 0.04555702 0.27991494 +H 14.62651867 18.88503028 15.26893550 -0.04462228 -0.38416984 0.12072335 +H 12.98897511 18.42824939 15.75993506 0.60166209 -0.30510877 0.32401049 +H 14.41882393 18.81129918 17.75645650 0.13415297 -0.22547002 0.18726016 +H 14.13261808 17.05287861 17.73024504 -0.76138782 -0.49066996 0.33712463 +C 18.52168337 18.16637756 22.28959150 -0.49760996 -0.08969284 -1.14371176 +C 19.89427488 18.27792957 25.53381899 0.16995703 -0.10065650 1.02144183 +C 20.07666969 18.00051067 24.21025694 -0.00523535 0.56940435 0.04887770 +C 16.91208987 17.71962821 18.18157089 -1.17409387 0.18424373 0.37613466 +C 18.97482525 17.23888229 18.89771753 0.79907038 -0.01110925 -0.38791613 +C 17.38419499 18.11471474 20.34819452 0.19132415 0.18077225 0.67684568 +C 13.26643050 14.51410967 14.57912337 0.40455078 0.03101577 -0.08171002 +C 15.14604026 15.28943708 13.28347560 -0.21757903 -0.00475114 -0.31470250 +C 13.22550138 15.72308620 15.22798594 0.25621178 0.72806607 0.31142903 +C 15.06253358 16.52154278 13.94434253 -0.09643867 -0.65501624 0.42826635 +C 18.66456551 17.64649169 20.20729915 1.15551709 -0.53801959 0.41993161 +C 14.21836310 14.28988079 13.59501620 0.32246874 -0.62209552 -0.57408692 +C 14.12798540 16.76778279 14.95702578 -0.25919470 0.09665170 -0.27496487 +C 16.06287761 19.05847830 22.26582501 -0.21300562 0.54517772 -0.21679494 +C 14.05183550 18.06617615 15.75404176 -0.03800456 -0.25842039 0.18372155 +C 14.61015734 17.86919758 17.21619046 0.03191164 1.15442544 -1.00523194 +N 18.60141442 18.72419800 25.78066371 1.09233471 -0.24938857 -0.52551743 +N 17.99751873 18.77157958 24.63359710 -0.77200339 0.36127844 -0.57507512 +N 19.37173325 17.65087911 21.40734101 -0.11225477 0.28432680 0.25944895 +N 18.12079586 17.28527021 17.90250380 0.23372460 -0.16200996 -0.69591042 +N 16.50988901 18.17553103 19.36913331 -2.13251881 0.70371870 0.36453430 +N 18.87793610 18.39831584 23.64397158 0.24657702 -1.11035524 -0.54971840 +N 20.18106024 16.79018457 18.50397933 1.54118272 -0.59136296 2.14558423 +N 17.26840353 18.45766922 21.69772776 -0.13557268 0.50627490 0.34035130 +N 16.03104043 17.60209664 17.16290391 -0.53272651 0.35703915 -0.76336999 +O 14.24268180 13.05966014 12.93967460 -0.14970940 0.24897970 0.43656490 +47 +Lattice="33.28473866 0.0 0.0 0.0 31.55843455 0.0 0.0 0.0 37.30561049" Properties=species:S:1:pos:R:3:forces:R:3 energy=-289.60786921 stress="-0.00030538215553020263 0.00015827557755360302 1.1411756832945544e-05 0.00015827557755360302 8.233519219256356e-05 -0.00016043898448078018 1.1411756832945544e-05 -0.00016043898448078018 -0.00016358751375933198" free_energy=-289.60786921 dataset=SPICE index=31 pbc="T T T" +H 12.50000006 15.13465077 16.09716686 0.44234647 0.52857608 0.24069474 +H 13.91764501 13.05226210 14.68929341 -1.06279128 0.95545108 -0.17013331 +H 15.75249352 12.49999991 16.25133081 1.81499934 -1.87424860 -0.39336451 +H 15.29463165 17.00931803 23.05809496 0.83800704 -0.79291799 0.25918438 +H 16.92724642 12.94679697 23.63516836 -0.01543912 1.88868264 -1.02588849 +H 16.21507583 17.19729837 21.01470887 0.62625960 -0.25985477 -0.61895103 +H 18.16845995 13.41171330 21.56589815 2.86131272 -3.39264213 -1.66594184 +H 17.74940343 17.12996246 17.57573780 0.78712624 -0.19665577 0.46674783 +H 16.47326289 16.46455034 16.75727584 0.03559507 -0.76524616 0.21840791 +H 15.79508700 13.85346574 19.41310217 0.15542520 0.22259102 0.70481194 +H 16.89373568 13.24321619 18.23097131 0.07435676 -0.68455507 -0.64692541 +H 18.72131181 14.72921924 19.63829264 1.04940584 0.08529460 -0.42556242 +H 18.44369146 16.57114937 19.65934344 -0.45109863 -1.13174747 -0.26748594 +H 20.78473860 17.47846793 15.09477481 0.12284934 0.44675711 -0.38546601 +H 19.66506862 17.98319901 16.31946988 0.13478159 0.58085655 -0.60042377 +H 19.81789649 19.05843464 14.82262777 0.24138214 -0.62439146 0.24884910 +H 17.23251174 18.18497418 15.73132492 0.06052121 0.65308155 0.27478309 +H 17.50906298 18.77482846 14.02803729 -0.23459136 0.27819576 0.41387151 +H 16.58150819 17.36415634 14.41925340 -0.91872276 -0.99559601 -0.72610716 +H 20.06571435 16.79086992 12.71079857 -0.25998855 0.22905998 0.64128335 +H 18.37792747 16.63105043 12.49999986 -0.86565726 -0.59489859 -0.59193190 +H 19.03490264 18.21308706 12.57709787 -0.08141514 0.99334399 0.19494166 +C 18.26834013 15.33328302 16.27463525 -1.92673870 0.58110557 2.39013963 +C 13.49161400 14.70950595 16.28488870 -3.05895466 0.97813566 -1.90672642 +C 14.02436287 13.68587183 15.57421010 1.27699883 -1.74045236 1.20386774 +C 15.04377023 13.20497841 16.45971846 -1.39807172 3.28191140 0.53203937 +C 15.10326437 14.10747295 17.50760172 0.98490391 -2.09523245 -1.65634401 +C 16.00511870 16.17965499 22.77887665 -1.41022506 0.81498854 1.29666297 +C 16.85138118 13.94298187 23.02062372 0.17180730 -1.23910718 2.19787119 +C 16.56547160 16.27896118 21.49984409 -2.12399095 1.23335891 1.65582627 +C 17.51516674 14.09780061 21.84204547 -2.60684666 4.40194091 -1.10534157 +C 16.18945723 15.05064032 23.58550452 0.73073996 -0.51432556 -2.84614615 +C 17.31206227 15.28187023 20.99700848 1.43888010 -1.50920481 0.51205299 +C 17.37956372 16.13335688 17.32404991 -0.68501418 -2.14130514 -0.39163505 +C 16.20379763 14.05152774 18.42009583 1.62809791 2.30942068 2.46905352 +C 17.98468293 15.53250732 19.67335618 -0.78327956 -1.24558224 -0.47330591 +C 19.82742958 18.01127119 15.20228921 0.55847918 -0.15968672 2.27167400 +C 17.44396469 17.91146543 14.70123158 -0.50154068 0.93937248 0.45230732 +C 19.09145508 17.23628535 13.01406259 0.50197782 -1.87591046 0.82327017 +C 18.73650163 17.20077075 14.58441802 1.00746316 0.23069712 -2.71104694 +N 19.13862421 13.75849442 15.07978094 0.15876589 -0.24986317 1.43573765 +N 19.30540239 14.85254582 14.44968881 0.16476445 -0.00250123 -2.13705866 +N 18.51255059 14.03101412 16.27515678 -0.20546370 -0.70560941 0.45093010 +N 17.01427203 15.34265840 18.53555595 0.08502161 1.80080224 -0.41095199 +N 18.67858785 15.82402457 15.12682816 1.36885095 1.70923210 -1.74341743 +O 14.10890245 15.03781718 17.45165449 0.40292442 -0.77881899 -0.33019885 +F 15.74119335 14.87814728 24.80561063 -1.13421407 0.42749777 1.87534633 12 -Lattice="3.5842507168 -0.0013927883000000002 -0.00019439999999999998 -0.0022968728 7.2821679629 0.00036533510000000003 -0.00034655490000000004 0.00036305900000000005 7.2178187234" Properties=species:S:1:pos:R:3 material_id=wbm-2-17222 energy=-82.305 dataset=MatBench pbc="T T T" -Sr 0.00178436 2.87918376 1.81038900 -Sr -0.00703159 4.40438274 5.42098333 -Fe 0.00226098 0.04766743 0.02154685 -Fe 1.79366278 1.47837313 3.77813058 -Fe 1.79072980 0.28825223 1.80693458 -Fe 0.00260722 -0.04913927 3.63327509 -Fe 1.78805411 6.99047945 5.41501774 -Fe 1.79375903 1.50328209 7.03568827 -Fe 1.78880527 5.80428129 0.16999152 -Fe 1.78976172 5.77900048 3.42594853 -Ir -0.00527161 5.79603342 1.78602089 -Ir 0.00023966 1.48686153 5.39532021 +Lattice="29.03873852 0.0 0.0 0.0 32.31634731 0.0 0.0 0.0 33.9788863" Properties=species:S:1:pos:R:3:forces:R:3 energy=-70.37141752 stress="-3.747910762174068e-05 3.000422636050988e-05 -1.417921077181655e-06 3.000422636050988e-05 -0.00011606699759926993 6.085286024915138e-05 -1.417921077181655e-06 6.085286024915138e-05 -2.863118797545245e-05" free_energy=-70.37141752 dataset=SPICE index=32 pbc="T T T" +H 13.42297974 13.56443001 14.92368894 -0.06344407 0.06465778 0.01354420 +H 14.77773911 12.56822011 12.50000013 -0.01794078 -0.23560910 0.34652342 +H 15.26881903 12.49999998 14.20110924 -0.13837827 0.08953926 -0.46905450 +H 16.53873853 18.67929762 20.29699653 0.06818483 0.35343870 -0.34944144 +H 13.77826958 18.04566777 21.12413641 0.37460194 -0.10240410 0.07192259 +H 15.27137908 17.16001823 21.47888617 -0.25301446 0.27854311 -0.20866470 +C 13.43275970 13.31620976 13.83465952 -0.27191871 -0.25247723 0.91670984 +C 15.44252876 18.89130740 20.32959656 0.71820596 -1.84988978 1.45601082 +N 14.54162920 12.63014987 13.49344966 1.00578511 -0.11591441 -0.20680464 +N 14.79349902 17.95135800 21.04078688 -0.25555275 -1.51936207 0.83206883 +O 12.49999999 13.55809956 13.09435983 -0.51491448 0.44890895 -0.60208159 +O 14.82477897 19.81634733 19.90193693 -0.65161431 2.84056889 -1.80073283 +42 +Lattice="34.84664088 0.0 0.0 0.0 31.47176331 0.0 0.0 0.0 33.51778576" Properties=species:S:1:pos:R:3:forces:R:3 energy=-272.293094 stress="2.2792430950444187e-06 1.9395296121899323e-05 -3.465510561018917e-06 1.9395296121899323e-05 2.1072146205168246e-05 7.237354389936183e-05 -3.465510561018917e-06 7.237354389936183e-05 0.00013490022085834696" free_energy=-272.293094 dataset=SPICE index=33 pbc="T T T" +H 20.61414894 17.26886841 17.77991066 1.13998900 -0.29514948 0.12520395 +H 12.94247557 15.61934423 14.67812919 0.24275812 -0.05377487 -0.08101295 +H 16.35369269 13.98317887 12.50000001 0.06446842 0.27318896 0.32919646 +H 18.38197836 13.62846315 15.80043370 -0.05062935 -0.37906895 0.24559994 +H 15.29151969 17.98753683 21.01778575 -0.08925839 -0.04657742 0.25652906 +H 17.72404834 17.47396801 20.78583061 -0.38079060 0.02211278 -0.78511663 +H 13.74889862 17.67568187 19.08804515 -0.46963211 0.26475653 0.22704426 +H 21.26151590 16.20302491 15.04297766 0.07966371 0.51643306 -0.10244635 +H 22.34664099 14.82480243 14.78947393 0.90424802 -0.05696724 0.35414640 +H 21.17038426 15.10997972 13.60964385 -0.33706131 0.36631361 -0.42920284 +H 20.24237536 13.21667086 17.32557172 -0.14389859 -0.05436541 0.20995494 +H 21.81863563 13.95618586 16.99506858 0.49735864 0.21844088 0.50275864 +H 21.35872548 12.49999996 16.18624453 0.37461432 -0.84039278 -0.41271782 +H 18.97421967 15.92412969 13.99857686 -0.34695288 0.35704986 -0.26264212 +H 18.54625588 14.41244837 13.16623337 -0.11908375 0.12947408 -0.43288658 +H 13.69842953 18.97176335 16.53684526 -0.31137775 -0.78695791 -0.04538974 +H 12.49999989 17.72125896 17.10241767 -0.23467209 0.18538542 0.40113799 +H 12.80575163 17.85494723 15.40640866 0.63925453 -0.19177903 0.14119207 +C 14.59129665 14.71161361 13.56445148 1.18178006 0.55574121 -0.18314778 +C 18.98659790 16.93859271 18.56929306 1.51957410 -0.98416926 0.28958143 +C 16.35041467 15.98173876 15.41768405 -0.10270327 -0.48185112 -0.01635000 +C 14.03408318 15.54791560 14.59800190 0.37909460 0.55038504 0.71600061 +C 16.04362484 14.60694733 13.35144562 0.24606227 0.98971007 1.91420067 +C 14.87414962 16.15483219 15.50660740 -0.33469943 0.03405839 0.39231095 +C 20.40416273 14.28744725 15.45846145 -2.78482090 -0.45913113 -0.45323997 +C 19.03415172 14.22876028 15.18047298 2.94020549 0.16774654 0.90296518 +C 16.88572458 15.19173550 14.27252778 0.70675323 0.06191708 -1.00533668 +C 15.68639102 17.68162216 20.05708590 -0.34212604 0.07875212 -0.55626526 +C 17.04590971 17.43398911 19.90100229 0.42422660 0.14700453 0.27138631 +C 14.81248675 17.57009190 18.96818488 0.37307097 -0.50100306 -0.58516809 +C 16.68009874 16.95538542 17.52259027 -0.03299535 -0.64753133 -0.63741022 +C 17.55922826 17.13826595 18.62407822 -1.41938009 0.46728506 0.15961681 +C 15.28195324 17.13294218 17.70682212 -0.76637763 0.62388125 -0.37657460 +C 21.33990098 15.18187571 14.67980675 -0.53174159 -0.90183272 0.14230471 +C 20.98128722 13.43404318 16.55495928 -0.48493685 0.80327475 -0.10935088 +C 18.39877653 14.99490322 14.08137350 -0.60229534 0.14420880 0.44645990 +C 13.30064119 17.92647846 16.39508212 0.07020931 0.08524078 0.06016445 +N 17.18624794 16.42634602 16.33622019 -0.20536680 0.06388298 -0.09709466 +N 14.38936629 16.93944906 16.58863459 1.51469126 0.25447838 0.06670962 +O 13.90881892 14.06599996 12.78613632 -2.07520867 -1.25825647 -1.32879475 +O 19.52675010 16.24772236 19.43300082 0.31016539 0.13935027 -0.06552770 +O 19.71434943 17.53249195 17.58700408 -1.44217925 0.43873575 -0.18878873 +34 +Lattice="29.86739248 0.0 0.0 0.0 32.07827278 0.0 0.0 0.0 32.40007411" Properties=species:S:1:pos:R:3:forces:R:3 energy=-193.13594504 stress="-9.773810076058253e-05 -7.275585505784956e-05 -9.896749705461687e-05 -7.275585505784956e-05 -1.251116745792425e-05 -9.629793494487622e-06 -9.896749705461687e-05 -9.629793494487622e-06 -0.00015196092418227354" free_energy=-193.13594504 dataset=SPICE index=34 pbc="T T T" +B 14.92095421 16.18457062 15.91582911 0.82258678 0.45310028 0.01726502 +H 12.96632781 16.89087837 15.06144175 -0.20237405 0.58928971 -0.66341303 +H 14.41153746 16.81765843 13.06031435 0.41399335 -0.35922631 -0.15806053 +H 15.65232751 14.79708235 18.42968315 -0.27231183 -0.27245010 0.19454886 +H 14.59630223 17.06243650 18.08763427 0.48450535 0.51451054 0.92008089 +H 12.80637478 17.10061863 18.20001295 0.09418813 0.05642738 0.08573362 +H 16.70675846 13.46358053 16.64155740 0.36823321 0.00918815 0.06281088 +H 15.61538841 13.21538420 15.25057524 -0.03421450 -0.15807993 0.33516652 +H 12.50000015 19.29888781 14.72084926 0.28105870 0.20247813 -0.05416732 +H 13.65675052 19.08879276 13.35981448 0.03923986 -0.05951191 0.02609487 +H 16.23316884 15.35815027 13.71770084 0.11160208 -0.71808371 0.62965644 +H 17.19961136 16.32851834 12.66221659 0.28106659 0.16770185 -0.27373407 +H 13.86932571 15.44500893 19.90007400 0.01071155 0.38390723 0.10956963 +H 12.77066832 14.68057150 18.82097560 -0.55898682 -0.07204972 -0.27143085 +H 13.68269603 13.89012500 16.67292845 0.08930014 -0.10303750 -0.01742051 +H 14.45439030 12.49999990 17.36605060 0.28849419 -0.51857901 0.08126233 +H 15.14771224 19.57827288 15.27286584 0.32292422 -0.02967612 -0.19896557 +H 14.14628395 18.73293405 16.38330840 -0.51683818 0.03334579 0.41636348 +H 17.36739233 17.31668664 14.95103007 0.47711671 -0.08065628 0.08383863 +H 16.50561740 18.40008123 13.85922566 0.01967549 0.42107870 -0.25175878 +C 13.69202092 16.47700321 17.97946241 -0.58188438 0.16189480 0.83569699 +C 15.76461427 13.78536827 16.19196587 -1.07627925 -0.55472874 0.26942229 +C 13.35734275 18.70356478 14.34549634 -0.07875520 -0.05662351 0.65328457 +C 16.31516469 16.34220517 13.30224797 0.48969989 0.92518594 -0.05648181 +C 13.71356278 15.21860336 18.83708654 0.30837672 -0.09283055 0.19736498 +C 14.61122368 13.55983427 17.16704319 -0.79379920 0.16387430 0.15153385 +C 14.51426218 18.69026225 15.36591076 0.51036108 -0.78982785 -0.02376706 +C 16.45709125 17.44224774 14.36344987 0.08950484 -0.92548943 0.13132040 +N 14.75277570 14.29299924 18.45459751 1.31527692 -0.41608770 -0.49244959 +N 15.30951854 17.42897888 15.26589885 -0.40790981 -0.03481753 0.76836227 +O 13.67563747 16.14513551 16.62403933 0.33322077 -0.36741669 -2.32200219 +O 15.86297775 15.13260953 15.84160508 -0.40194515 2.07648181 -0.02392846 +O 12.94503654 17.36414356 14.17787812 -0.87174443 -0.98906066 -0.24260627 +O 15.20773823 16.60548888 12.50000011 -1.35409374 0.43976865 -0.91919048 +30 +Lattice="30.8587167 0.0 0.0 0.0 30.47465667 0.0 0.0 0.0 30.82106509" Properties=species:S:1:pos:R:3:forces:R:3 energy=-171.89909744 stress="-0.00010830930107652711 3.243619294235554e-05 -8.46197717779106e-05 3.243619294235554e-05 9.172239071034635e-05 -0.00012123386240838598 -8.46197717779106e-05 -0.00012123386240838598 5.255642162469882e-05" free_energy=-171.89909744 dataset=SPICE index=35 pbc="T T T" +H 18.35871677 14.66891291 16.07671723 0.39152059 0.20697446 -0.14594787 +H 17.24423539 15.83638847 12.50000012 0.27467255 0.06587890 -0.73510187 +H 16.91720520 13.76440315 13.59242196 0.07999815 -0.36874795 -0.00265365 +H 15.60140835 16.75501408 18.30364706 0.02300563 0.13707808 -0.13493399 +H 15.66720376 14.98239138 18.32106497 -0.03974137 0.01370084 -0.05253563 +H 17.16685963 15.88314208 18.08916511 -0.37895348 0.08023320 0.17217351 +H 15.92890851 17.63982715 13.87579607 -1.56522182 0.89352144 -0.80840644 +H 17.65168185 17.88489977 13.90759262 0.03110886 0.22261070 0.00247181 +H 13.45299425 12.79725366 15.81694589 -1.04311114 -1.22382820 0.40740647 +H 13.81354040 13.89185792 14.52558086 0.33044102 -0.20794572 0.10075754 +H 12.49999993 15.09802106 16.18872560 -0.54823739 0.07580013 -0.23395966 +H 13.58728244 14.64284306 17.45836363 0.12425561 0.16829445 0.07229326 +H 15.51691348 12.95200793 16.90547625 0.33316671 0.14381671 -0.02348538 +H 15.73396227 12.49999990 15.22103385 0.53152426 -0.45677039 -0.27966762 +H 16.40667890 17.97465677 16.13482018 -0.12697692 0.44557595 0.49284844 +H 17.77727097 16.87151443 16.12816807 0.44126114 0.26323029 -0.04098462 +H 14.07393582 16.99739548 16.62438814 0.04819718 0.30759863 0.26038939 +H 14.25060135 16.40535854 14.96087447 -0.00890554 -0.25302979 0.63235066 +C 17.02193845 15.89240302 13.54712732 -0.86685805 -3.14854080 1.53831907 +C 16.80512017 14.65849088 14.19372984 0.16493612 3.06453436 -0.91282001 +C 16.08289814 15.88226410 17.84809076 1.01942132 -0.53769730 -0.37794492 +C 16.83398881 17.21025791 14.18688202 1.32261408 -1.21536378 1.56851141 +C 14.01558599 13.66053486 15.59496333 0.40591419 1.67234108 -0.85138244 +C 13.54330444 14.87949248 16.38264466 0.58295632 0.43096053 0.19684633 +C 15.47833823 13.32730637 15.86846299 -0.61181119 0.43691865 0.24594907 +C 16.77433583 17.04151943 15.72715673 0.07128907 -0.45932511 -0.21194732 +C 14.40923737 16.13960216 16.04618003 0.08852802 -1.45460492 -1.21408188 +C 16.45756925 14.49487549 15.67058405 -0.43445343 0.33660468 -0.33630237 +C 15.93287046 15.86016784 16.29606828 -0.79590337 0.73119240 0.30776720 +O 17.65437767 14.06468366 16.34121621 0.15536289 -0.37101153 0.36407152 +43 +Lattice="35.71456401 0.0 0.0 0.0 33.71775171 0.0 0.0 0.0 34.31303597" Properties=species:S:1:pos:R:3:forces:R:3 energy=-259.1215607 stress="1.1705476010900483e-05 4.2570493860997426e-05 -0.0001139339056819172 4.2570493860997426e-05 3.092464922828563e-05 -1.6465151006153043e-05 -0.0001139339056819172 -1.6465151006153043e-05 -0.00015740788919643185" free_energy=-259.1215607 dataset=SPICE index=36 pbc="T T T" +H 19.81413332 12.50000002 20.77895583 -0.18204538 -0.29890390 0.29086121 +H 16.73314396 18.55023752 19.93291303 -0.01545316 0.03128537 -0.62187562 +H 15.65937774 19.24410805 17.72472333 -0.48492761 0.37222818 0.17315918 +H 18.40661736 16.61373600 15.66788398 0.09003752 -0.21708368 -1.09656023 +H 21.54281465 13.66100235 18.19539284 -0.11032689 0.19826004 -0.01884651 +H 21.53767354 15.16992198 17.53426780 -0.03810722 -0.28322341 0.34835236 +H 18.63088946 16.15778905 21.81303613 -0.01324952 -0.16443703 0.08040735 +H 19.96813202 17.29738432 21.69733566 1.24233438 0.25127414 0.52648232 +H 18.31349592 17.90528436 21.58778855 0.53289738 -0.63490468 -0.56870574 +H 23.21456411 15.65624525 20.24231539 0.22372213 -0.43632880 0.10735989 +H 22.41315679 17.00292955 19.50336872 -0.24234836 0.03348457 -0.04285728 +H 21.97132799 16.48876992 21.15568620 -0.17381953 0.39794453 0.67810799 +H 14.60058020 17.01273940 16.83297145 -0.41188090 0.31378278 -0.15260622 +H 14.68305834 16.32038684 15.27444041 0.23619396 -0.41022377 -0.63291935 +H 15.84183166 20.07799323 13.17018490 -0.29092096 0.29431240 0.43926271 +H 17.44352628 20.03566599 12.49999984 -0.00991964 0.10531936 0.64521171 +H 14.52765070 18.55563000 14.17710506 -0.07610133 0.06060127 -0.68619301 +H 14.43028959 19.35199879 15.71432873 -0.51534558 0.61718040 0.50767268 +H 18.22058948 18.50765672 14.33602211 -0.19053909 -0.07784264 0.28682305 +H 16.89335235 17.74303218 13.40427049 0.21353337 0.45240283 -0.15942900 +C 20.69904629 14.10761521 20.55490337 0.12284646 0.60808016 -1.45126973 +C 20.01359524 16.05644967 19.10738118 -0.75200850 -0.21495263 0.45047979 +C 17.08560456 18.18197594 18.94785782 -0.45541969 0.45220521 0.76850974 +C 16.46597188 18.53784490 17.73955514 0.71037504 -0.43515916 0.68359445 +C 17.99562987 17.11086277 16.51231475 -0.69323610 0.84266558 0.19042032 +C 18.62772337 16.82381411 17.70531142 0.31864466 -0.00410502 -1.58831446 +C 18.20053539 17.34995333 18.90820293 -0.15306466 -0.01114480 0.51584942 +C 16.92586689 18.03118746 16.50724432 0.11292022 -0.39736172 -0.38151535 +C 19.00939098 17.05836424 21.32357680 -1.42824411 0.13106518 -1.20924097 +C 22.25187339 16.15071136 20.17457905 -0.20760417 -0.35843169 -0.08918831 +C 14.25420679 17.16275102 15.79180379 0.70619014 0.16518373 0.58548205 +C 16.88386728 19.94713329 13.46616160 0.97291470 -0.41538352 -0.90159142 +C 14.81139684 18.48114546 15.21430785 1.35672888 -1.06568777 0.39380008 +C 17.15134436 18.58079322 14.09963824 -1.55776248 -0.24463340 0.21527645 +C 21.18031790 15.20141604 19.56786247 1.15085160 0.32610025 -0.74998870 +N 19.75405786 16.04190687 17.82225985 -0.66868957 0.34363312 0.21265193 +N 19.09270449 16.84951884 19.84057184 0.70156619 -0.34869211 1.22052918 +N 16.30515312 18.44955361 15.31334865 0.33526317 -0.21941938 -0.21614378 +N 21.85244599 14.62479562 18.35354506 -0.22536937 -0.35495172 0.49047469 +Cl 12.49999990 16.95718299 15.71827713 -0.35135185 0.25592983 -0.00168988 +Cl 17.45402993 21.21775169 14.61027695 -0.32658257 -0.00039596 -0.47146875 +O 20.88901491 14.16041047 21.73235554 0.54082046 0.31655220 2.40871515 +O 19.99216114 13.08605264 20.02579121 0.00647798 0.02377566 -1.17907939 +38 +Lattice="37.11915385 0.0 0.0 0.0 32.7896231 0.0 0.0 0.0 34.82215465" Properties=species:S:1:pos:R:3:forces:R:3 energy=-241.44484819 stress="4.8509676767841155e-05 -4.979098369327547e-05 3.978100739491206e-05 -4.979098369327547e-05 0.00012116825790596383 -6.580394984627652e-05 3.978100739491206e-05 -6.580394984627652e-05 2.1729345908578123e-05" free_energy=-241.44484819 dataset=SPICE index=37 pbc="T T T" +H 22.90667045 20.28962299 14.30965988 -0.15431484 -0.17625710 -0.10089554 +H 22.51827975 20.13792868 12.49999986 -0.08744732 -0.06090090 -0.39868428 +H 23.14457527 17.70671519 12.60995499 -0.07308344 -0.58144305 -0.53282669 +H 15.23934100 16.34131167 22.13891539 -0.06539830 -0.38793877 -0.53345533 +H 12.50000015 13.99369828 19.77239967 -0.10287092 -0.10548479 -0.09904333 +H 16.99687465 16.02141349 20.37187560 -0.12316094 -0.13233198 -0.01825225 +H 14.19151405 13.63757051 18.03615485 0.29944878 0.47601247 0.48106870 +H 20.54309570 13.76487720 15.41752499 -0.12248134 0.87387581 0.10708051 +H 19.67752715 17.24633970 17.89170524 -0.39338245 -0.31014421 -0.01127606 +H 22.43285410 14.98566012 14.44382999 -0.11943227 0.24362744 0.22780536 +H 21.61454453 18.37955760 17.00670262 -0.05425434 -0.32982646 -0.19886962 +H 16.05459862 13.66138200 16.43778940 -0.17631298 -0.30548429 0.20826481 +H 16.61232913 12.50000011 17.69840537 0.26114048 0.65486207 -0.40349517 +H 18.03290402 13.66815962 15.42161102 0.45109740 0.13742794 0.34834043 +H 18.75763582 12.67509441 16.72745575 0.37623490 0.15962586 -0.10868224 +C 16.85337349 14.61134919 18.11530770 -1.84184113 0.18408664 1.48692849 +C 22.80509759 19.65292458 13.42120186 1.12891330 -2.04988268 1.13054279 +C 23.15734092 18.32099566 13.48702165 -0.59283178 1.86260199 0.32128126 +C 15.02379675 15.73935059 21.23067316 0.39726890 0.21589153 0.15525047 +C 13.48959122 14.42546580 19.88946339 -0.52622248 0.32612073 1.12677248 +C 16.01448804 15.55829023 20.23558064 -0.67530638 0.56637623 0.94573935 +C 14.45891561 14.25678811 18.92304762 0.44063486 -0.41247820 -0.73552511 +C 20.68781883 14.83867932 15.69011038 0.37156107 -1.53904931 -0.96285730 +C 20.21381837 16.73603775 17.09621923 0.28181019 0.95657552 0.34983145 +C 21.77602956 15.50392798 15.15710994 0.24201345 -0.56161342 -0.20058947 +C 21.32247507 17.39935772 16.59778849 0.03215661 0.44497162 0.29844272 +C 13.75991406 15.15458308 21.07536913 0.21293644 0.05990574 -0.46442433 +C 15.74908831 14.82742133 19.07703084 0.39881291 -0.10622098 -0.28090472 +C 19.88269993 15.46365970 16.62280194 -1.78151136 -0.35087509 1.33094011 +C 22.07650799 16.77728611 15.61694590 1.52930355 0.20864993 -0.61205294 +C 16.84647007 13.47593767 17.18855331 -1.64513034 -1.03967306 -0.33276669 +C 18.16966026 13.58271150 16.52350518 0.96469266 -0.54404004 -0.89701374 +S 23.64566900 17.45712517 15.02696005 2.13385978 0.25489313 -0.24939167 +N 17.89281262 15.35811843 18.05568625 1.26071614 0.34421561 -0.42965153 +N 18.75814176 14.79204526 17.13050547 0.38736187 0.30493040 -0.31223450 +Cl 12.53969537 15.37450242 22.32215479 0.40057946 -0.16855461 -0.54610125 +O 24.61915370 16.35719202 14.76352209 -1.98595952 1.01568081 -0.32656843 +O 24.19148314 18.50849755 15.88261317 -1.04960065 -0.12813254 0.23727326 +22 +Lattice="31.19934245 0.0 0.0 0.0 30.56242985 0.0 0.0 0.0 29.05233161" Properties=species:S:1:pos:R:3:forces:R:3 energy=-135.81458037 stress="-0.0004814445673379283 -9.205179259597395e-05 -0.00010288763914036514 -9.205179259597395e-05 2.524578094255512e-05 -2.716570035722244e-05 -0.00010288763914036514 -2.716570035722244e-05 -8.989716747213692e-05" free_energy=-135.81458037 dataset=SPICE index=38 pbc="T T T" +H 18.69934243 14.32332022 14.89133008 -0.59949754 0.04034045 0.58367549 +H 17.79268549 14.79860512 12.54413585 -0.24446426 0.05823358 0.17865818 +H 15.74867180 12.49999988 14.42234933 -0.25537370 1.37779089 -0.16556155 +H 14.49850822 13.57755445 15.01141295 -2.74444652 0.06703695 0.27615783 +H 14.92018168 17.47783486 12.64587363 0.17142729 -0.44618710 -0.15059869 +H 16.71131784 17.13729757 13.14995017 -0.97719741 0.60633753 -0.22582142 +H 15.54042305 18.06242997 14.20452802 0.16361438 -0.38768239 -0.48499503 +H 16.29900386 13.70134085 16.55233148 0.73786203 0.62560550 -0.59014927 +H 16.64330795 16.37860053 15.73492583 0.76706368 0.69091092 1.08956884 +H 15.33631196 14.41073152 12.50000013 -0.94406147 0.06162101 -0.59537216 +C 13.62658550 16.21955029 15.70048574 -0.15768685 -1.23790120 2.94714991 +C 17.61296230 14.34624968 14.68925688 0.48741553 0.55907935 -1.01127053 +C 17.15747436 14.62908602 13.42015400 3.85200884 -0.92385106 1.95375190 +C 15.43257316 13.59380572 14.57199063 1.92285235 -2.20836203 -0.07475786 +C 15.62436270 17.23642620 13.44977837 1.90624322 -0.62881121 1.52153851 +C 16.33836807 14.27142277 15.58115765 1.50865052 -2.28689251 1.44098909 +C 15.84424786 15.67510108 15.66645965 -0.21880780 1.71403413 -0.85049992 +C 15.75192589 14.56711611 13.47717036 -3.84358447 0.84665425 -0.81531182 +C 15.31422064 15.89403626 14.21444358 0.05723375 1.88218237 -1.34988532 +O 12.50000002 16.30101139 16.08231792 -1.36444070 0.80903507 0.94035585 +O 14.72811042 16.04566167 16.55096021 0.80288402 -0.36953631 -1.11389205 +O 13.94637189 16.06557707 14.47461215 -1.02769488 -0.84963816 -3.50372998 +41 +Lattice="32.41384559 0.0 0.0 0.0 34.62491892 0.0 0.0 0.0 34.73554953" Properties=species:S:1:pos:R:3:forces:R:3 energy=-241.71068055 stress="-0.0001225258984880077 6.112963372982955e-05 0.00013731476114671316 6.112963372982955e-05 -0.0002914981369324947 -0.00016366674347617597 0.00013731476114671316 -0.00016366674347617597 -7.766413414388028e-05" free_energy=-241.71068055 dataset=SPICE index=39 pbc="T T T" +H 16.08739674 13.87362054 17.66560466 -0.90307706 0.31034299 -0.94572154 +H 19.91384570 12.89361796 16.47743073 0.98490721 -1.39081687 0.79701354 +H 19.78673610 12.50000015 14.06512011 -0.48470918 0.86548126 0.12779951 +H 18.46754023 14.51297763 17.64704928 0.43327970 -0.39457550 -0.70369617 +H 18.15620492 13.99611139 12.82250619 -0.13689748 -0.32616783 -2.64362921 +H 14.25443007 16.94327819 17.76471838 -3.02454163 -0.73116948 1.63110396 +H 18.15703861 17.42462065 14.22796245 -0.13582945 -0.22349850 -0.58476189 +H 16.73821554 18.03538968 13.60084093 -1.27422466 0.89921064 -0.17503559 +H 17.90232056 17.42737749 12.50000016 0.40557182 -0.70608330 -1.56621583 +H 13.26307076 18.41611698 22.23554937 -0.21118398 0.41630434 -0.37601717 +H 12.49999989 18.91358358 20.64492520 -0.51298285 -0.49989240 -0.14212851 +H 13.53750453 22.12491877 20.67503848 -0.16314436 0.90045360 0.09779314 +H 12.60659639 20.94639629 19.64165276 1.24932213 -0.17208050 1.53246063 +H 15.48704532 18.46659422 21.24712847 -0.20862284 0.04040554 -0.23940823 +H 14.44173445 17.50394634 20.17140636 -0.26980345 -1.14048515 -0.20499546 +H 15.77031575 21.15924190 20.09847526 -0.76050816 -0.00734557 -0.01078258 +H 14.76146787 21.39314050 18.61746362 -0.07751838 -0.47553731 0.55343231 +H 14.60245267 18.93694743 16.74178598 0.46446578 0.86754572 0.32051366 +H 16.39855215 18.58665371 16.43617914 -1.33026816 -0.64871957 0.57388600 +H 16.68712776 18.31055599 18.96578824 0.26303800 -0.04159473 -0.02757733 +H 16.47754534 19.90972033 18.26548100 1.87751562 2.24645807 -0.46277427 +C 15.83897865 16.00745942 16.89626156 -0.37261880 1.54424164 0.52231044 +C 19.18866532 13.38788314 15.90720917 1.38346846 0.12918122 0.11967037 +C 19.20506575 13.33121842 14.54664965 -0.05425394 -1.83799884 -1.58535850 +C 18.49987143 14.35246482 16.54024129 -1.16999928 0.94433648 1.91323743 +C 18.31803040 14.12672801 13.82686758 0.49831529 0.70545752 1.44112798 +C 17.66250283 15.22181309 15.86184280 2.07697747 -1.15587894 -2.05405368 +C 17.63638992 15.16470309 14.43676165 -1.35098165 -0.16647601 0.41611124 +C 17.40106734 17.22604363 13.41394874 1.00733763 1.07725951 2.80272534 +C 13.36312160 19.01656224 21.30071709 0.50530667 -0.91516832 0.35440786 +C 13.51220552 21.08686266 20.40009480 0.03481474 0.79449855 -1.65742734 +C 14.60707197 18.48186554 20.55529080 0.84751720 2.92305430 -0.77893641 +C 14.82028733 20.80834605 19.57941916 -0.29662044 -0.29385165 0.64963973 +C 15.51294884 18.48010487 17.16665420 0.92937785 -1.03992398 -1.38921178 +C 16.00592324 19.02512048 18.48930229 -1.45652339 -1.71501503 -0.10752882 +S 15.09980164 14.41098578 16.80939803 -0.26823430 -0.92037835 1.15268672 +N 17.07854148 16.14326459 16.59263118 -2.10363461 3.11821048 1.03756556 +N 15.06065090 17.08708448 17.28758462 3.94355035 -0.50271901 -2.24228694 +N 14.89386157 19.37282045 19.30429485 -1.70195759 -0.43975311 2.37796888 +O 16.74101772 16.01514789 13.69896017 1.02944029 -1.44006886 0.23090466 +O 13.40962478 20.40479331 21.63882216 0.33392941 -0.59724306 -0.75481170 +47 +Lattice="38.39060209 0.0 0.0 0.0 33.98923315 0.0 0.0 0.0 34.99167685" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.02857424 stress="7.925842154443202e-05 8.627480778678457e-05 -3.3963253048112385e-05 8.627480778678457e-05 -0.00016893317283886807 0.00018109085866895705 -3.3963253048112385e-05 0.00018109085866895705 -6.174538357113444e-05" free_energy=-310.02857424 dataset=SPICE index=40 pbc="T T T" +H 13.48713218 21.48923312 14.45379116 -0.01433042 -0.07036991 -0.09200551 +H 16.41031547 18.55823822 18.51774060 -0.23193488 -0.08816325 0.01415754 +H 15.41287734 15.92996095 15.20726379 0.03331846 0.08440878 0.29269988 +H 15.98759886 18.08874766 14.37839739 0.53768552 -0.63498262 -0.24999737 +H 17.76189885 16.71639737 19.49649840 -0.07896712 -0.04022392 0.30907998 +H 21.72497836 16.41037905 17.18575863 0.21885933 0.34991409 -0.39410855 +H 19.76993196 15.77610223 17.67186615 -0.36893927 -0.46628911 0.16293797 +H 24.99254954 14.63533655 16.57097936 0.27528305 -1.05832288 -0.25737277 +H 25.89060209 16.19596001 16.59446368 -0.80696562 -0.08276025 -0.04280572 +H 25.30042144 15.45783215 18.10051315 0.03997898 -0.35750907 0.02990981 +H 13.24129566 20.41770250 22.14965236 0.01394384 0.02816003 -0.22274499 +H 13.70693988 18.77961622 22.49167676 -0.06488309 -0.30788983 -0.03212226 +H 14.91360871 19.89738648 21.83930908 -0.04714608 0.02662938 -0.22128811 +H 18.26830468 14.30589149 19.57351403 0.04652063 -0.20910299 -0.20142106 +H 18.15799696 13.33666267 18.03835778 0.22863778 0.15309852 0.18176799 +C 23.74169927 16.24093966 16.89285800 -0.51553750 1.31313106 -1.28175844 +C 13.62029920 19.07016196 18.26682299 -0.72017791 -1.47781141 1.44839845 +C 22.24900087 14.59711532 17.99957231 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17.39477259 15.36495045 17.91056503 -0.26962902 -2.06140052 -0.68471051 +C 25.06698892 15.59440428 17.03700761 0.45208948 0.23239037 1.13092868 +C 13.86482699 19.58857866 21.77449750 -0.56730506 -0.12902728 0.53626798 +C 18.35235207 14.33501652 18.46965364 0.50291198 0.80343310 -0.37495977 +S 22.42916182 12.50000003 19.16495716 -0.42231679 0.60664877 -0.77370589 +N 12.60507508 18.27181435 18.56890368 -0.23848276 0.20087270 0.15487413 +N 23.18508621 13.78140295 18.36569022 0.22121098 -1.24534001 0.99153906 +N 20.83869599 13.00923012 18.92217126 0.85884734 -1.64208948 0.98633948 +N 14.22500570 19.60987053 19.36059737 0.66978862 1.04848548 -0.12999372 +N 22.51460778 15.80117269 17.34379574 0.04438262 -2.14516479 1.47328791 +N 19.69255532 14.84112606 18.07739904 1.00799531 -0.21845388 -0.25618587 +Cl 15.08326868 19.98068899 12.50000009 -0.13296764 0.03546474 0.97398339 +O 23.63394376 17.24258231 16.20303558 0.41744412 1.83697241 -0.89555362 +O 12.50000000 18.36135015 19.98785572 0.80073328 0.66785169 0.14809334 +F 12.72778757 21.28771266 16.85474961 0.27977141 -0.63893173 -0.12434817 +F 16.87523488 13.99354097 15.92445705 0.30567847 0.13411738 0.53236603 +35 +Lattice="31.9789663 0.0 0.0 0.0 33.86889031 0.0 0.0 0.0 35.94814151" Properties=species:S:1:pos:R:3:forces:R:3 energy=-228.1275517 stress="-0.0004667572228251554 -0.00013995071897132005 1.5860080386962543e-05 -0.00013995071897132005 0.00015829940139393652 0.00012355774477669872 1.5860080386962543e-05 0.00012355774477669872 9.121778342204605e-06" free_energy=-228.1275517 dataset=SPICE index=41 pbc="T T T" +H 18.82157462 17.66883988 14.13191218 -1.40660216 -0.70227674 -0.17527994 +H 18.92729485 18.74933132 16.92404819 -0.10885823 -0.14530265 -0.08675735 +H 16.60011608 20.68185802 17.69511821 0.57659959 -1.57892774 0.51821783 +H 14.30532720 12.50000015 23.44814159 0.83659141 -0.12382636 0.26225300 +H 12.50000007 13.71042755 22.83848843 -0.68655080 -0.21506682 0.01636990 +H 16.59853951 13.52017211 23.20649027 0.14418116 0.53304865 -0.98536752 +H 19.24663585 17.01046354 21.04407943 1.06918475 -0.51087622 0.05029721 +H 19.47896623 18.69363359 19.21315215 1.33014780 0.67658265 -0.50701512 +H 12.55727823 15.83899823 21.63922787 -2.17027195 1.24862381 -0.59095904 +H 15.18631222 18.91915298 19.06347954 -0.03665278 0.27013523 -0.36852095 +H 14.05364122 17.61481121 20.42667657 -0.45370980 -0.53111533 0.29191030 +H 17.73064449 19.63749961 12.52147858 0.04574458 0.33684017 0.60015783 +H 18.16915446 21.26268748 13.27333827 0.31385713 -0.70655981 -0.42829636 +H 19.36216498 20.10810344 12.49999992 1.85508178 0.22706381 -0.78430663 +C 18.16375673 20.33281574 15.61000881 -0.28559156 -1.88634658 -0.93613929 +C 18.18764950 19.54562314 16.84211051 -0.10308374 0.44438283 0.36418334 +C 17.28271127 19.76646761 17.84389894 1.69836489 1.14745433 -1.38386832 +C 14.54739166 13.43490413 22.94785705 -1.08555547 -0.74147192 -0.15244126 +C 13.45110665 14.10948640 22.53590789 -2.70780225 1.70797387 -0.24221909 +C 15.75485571 13.97450939 22.64125895 2.48680394 0.42798998 0.66864595 +C 18.42168916 17.34031910 20.45832495 0.08077344 0.22125693 -0.07887762 +C 18.52688109 18.35746589 19.48760542 -0.17390809 -1.72416497 1.87961808 +C 13.43424286 15.37763756 21.89883025 2.76771172 -3.04551870 0.51985155 +C 16.11960876 18.49864632 19.41388333 -0.25902670 -0.91006846 2.17705466 +C 15.83277470 15.17019434 21.89974872 0.67566318 -0.71442905 0.44184661 +C 17.19656857 16.82742251 20.81861376 -0.83705462 0.66146341 0.25100209 +C 17.36852586 18.86721910 19.00073817 -1.49316152 2.51997107 -2.37164311 +C 14.68156517 15.81104421 21.46870966 -0.90205883 2.40866038 -0.50869339 +C 16.05546663 17.53218568 20.41341386 -0.83560511 -1.14804974 -1.13572923 +C 18.51087018 20.20941071 13.09693032 -2.04282322 0.06722671 1.42689134 +N 14.81921927 17.03654496 20.75041007 -0.07928937 -0.76543054 0.90129041 +N 18.73924254 19.64825773 14.44397908 -0.30242721 0.35463234 -0.79265761 +O 17.50289732 21.36889016 15.47371071 0.67799067 -0.04905894 -0.46503502 +O 17.07444217 15.74865940 21.67212977 0.77853147 -0.32049486 0.30962573 +O 19.46080378 18.34506208 14.32802080 0.63280587 2.56567923 1.31459104 +15 +Lattice="29.42809839 0.0 0.0 0.0 28.75992864 0.0 0.0 0.0 34.62435641" Properties=species:S:1:pos:R:3:forces:R:3 energy=-77.61062387 stress="-8.331022826519079e-06 -5.80770926201247e-05 4.0420905635024976e-05 -5.80770926201247e-05 3.904612586892143e-05 -2.6582025631315467e-05 4.0420905635024976e-05 -2.6582025631315467e-05 8.755642054616606e-05" free_energy=-77.61062387 dataset=SPICE index=42 pbc="T T T" +H 14.24834954 12.49999997 15.23419884 -0.29139764 -0.17602964 -0.33378837 +H 14.02151952 14.91283921 12.49999998 0.00468336 -0.07753961 0.20215027 +H 13.77677956 16.25992867 13.65530949 -0.01093094 -0.15523887 -0.00839954 +H 12.50000002 15.02197911 13.43933972 0.17766289 0.02003287 0.03678986 +H 16.21391844 13.77193974 15.41989896 -0.20840748 0.03809761 0.01990656 +H 15.92265884 15.44631891 14.85340917 0.59802434 -0.07409152 0.00178445 +H 16.14221865 14.12404956 13.66484954 -0.10016475 -0.02426340 0.11039413 +H 13.87730948 14.74538912 15.62827872 -0.23795836 -0.04166336 -0.10996945 +H 16.92809837 14.95437918 22.12435643 -0.52577815 0.11338757 -0.20339660 +H 15.72464894 14.45022943 21.27454662 0.21931530 0.42464234 0.32793154 +C 13.58983963 15.18758913 13.47711974 0.29578986 -0.65870448 1.00615814 +C 15.71527844 14.38255933 14.64846934 0.65531408 0.88894571 -0.18605634 +C 14.22085957 14.32891947 14.65955917 -0.80978619 0.32103366 -1.13458565 +O 13.77720951 12.96671983 14.51267919 -0.07341233 -0.05999159 0.39431350 +O 16.03398857 15.21686904 21.80823571 0.30704600 -0.53861729 -0.12323251 +40 +Lattice="30.18015077 0.0 0.0 0.0 30.79210263 0.0 0.0 0.0 36.35300802" Properties=species:S:1:pos:R:3:forces:R:3 energy=-225.43383588 stress="-0.00038569072346808275 -0.00021338633054656043 3.825052694215422e-06 -0.00021338633054656043 -0.00021504353235910108 -4.9902076314207074e-05 3.825052694215422e-06 -4.9902076314207074e-05 3.3039740633319324e-06" free_energy=-225.43383588 dataset=SPICE index=43 pbc="T T T" +H 14.32341596 13.45724105 16.90977508 -0.50918053 -0.62546219 0.33925346 +H 17.68015071 13.99447917 21.11214028 1.68638777 1.79461369 -0.72134683 +H 17.12798795 12.55925896 20.76584407 0.15988069 -0.96529871 -0.36570490 +H 14.17847639 13.21865706 12.49999998 -0.03318832 0.31990990 -0.74825587 +H 13.16023733 12.49999987 13.60991657 -0.48938488 -1.61399296 1.02846673 +H 12.50000006 13.90785514 12.88340171 0.50657968 -0.08780327 -0.32554904 +H 13.18554279 16.12064184 13.49862366 0.55940396 0.13409734 0.34430731 +H 14.76540698 15.85281182 12.73609932 -0.14666974 -0.38120888 0.87646627 +H 14.71920992 16.44738638 14.47506255 -0.36864863 -0.11419113 -0.58738782 +H 13.39230398 14.65626089 23.13864816 -1.51621732 -0.93290243 -0.70612655 +H 13.35517666 16.31607439 23.85300804 -0.18680362 -0.28583992 -0.46917892 +H 14.68045438 15.24235623 23.78508717 2.14678883 -0.16999722 1.43518668 +H 15.00527671 18.18506387 21.05651400 0.33547329 -0.50724986 0.04579807 +H 15.79053405 17.76008297 22.59188729 0.36423803 0.29182188 0.52005203 +H 14.04985583 18.29210276 22.44224886 0.07471809 -0.15878481 0.63705211 +H 17.01428152 13.76795984 16.08199601 0.48768634 0.11380056 -0.46236673 +H 15.97683823 15.21003191 15.84838031 0.51465906 -0.02670812 0.29484296 +H 15.21224132 12.55084410 14.69298756 -0.15087847 0.11576399 -0.05003454 +H 16.01388889 13.78373494 13.83698328 1.74890832 0.34245617 -1.68239955 +H 13.50886968 14.31797115 15.22480626 -0.59697732 0.45360312 0.14180513 +H 13.59910894 16.21457746 21.22043516 -0.43361012 -0.33982802 -1.14228372 +H 16.48035240 15.49130053 22.11514813 0.38659126 0.24502701 0.49972847 +H 16.00017503 15.97125487 20.41152875 0.07110718 -0.77970823 1.60339685 +H 14.87693260 13.54777568 21.69845213 0.13173768 -0.65540365 0.43225890 +C 15.68509154 14.03113964 18.36040588 0.75693328 1.41910543 -1.32763215 +C 14.99339720 13.54654553 19.67171995 2.69861383 1.46155023 -2.55630308 +C 13.43867005 13.45013207 13.26339243 -0.79025372 1.27760254 -0.59631364 +C 14.22557855 15.77985086 13.72525085 -0.19003066 -0.18300026 0.33369866 +C 13.88618464 15.58802345 23.20719758 0.20098466 1.74063536 -0.41136075 +C 14.86766850 17.68238895 22.03749156 -0.82392720 -0.29130642 -0.96020659 +C 15.99155075 14.10030486 15.91063665 0.74759966 1.52338373 0.15157626 +C 15.35583847 13.65023147 14.62768556 0.65904523 -1.81164203 2.01811127 +C 14.10276163 14.32629980 14.30918777 -1.29862877 0.68568525 -1.33489613 +C 14.44478694 16.18810980 21.87815850 0.37074650 -0.02120984 1.46925667 +C 15.69190049 15.39143127 21.38402406 -0.64634631 3.35317684 -2.91971126 +C 15.63119221 13.96563159 21.01821210 -0.99048962 -1.87092703 0.86862376 +N 15.28891791 13.68202401 17.07441131 -1.69200678 -1.09373291 1.68745256 +N 16.96660503 13.37285898 21.32353011 -2.61594593 -1.13419372 0.31498558 +O 16.61462389 14.83249702 18.40398659 1.56501569 0.64676366 0.87744149 +O 14.10246194 12.80165409 19.39103074 -2.69391110 -1.86860507 1.44729685 +60 +Lattice="36.55711221 0.0 0.0 0.0 36.78998267 0.0 0.0 0.0 34.02500716" Properties=species:S:1:pos:R:3:forces:R:3 energy=-345.57975615 stress="-0.0002162297998250756 -1.2154121928378097e-05 1.3285738740446361e-05 -1.2154121928378097e-05 -0.00015309641072999984 -5.590980971578038e-05 1.3285738740446361e-05 -5.590980971578038e-05 -0.00012800256060258697" free_energy=-345.57975615 dataset=SPICE index=44 pbc="T T T" +H 23.80791438 16.62705755 16.43828327 -0.36308020 1.03832655 -0.18558295 +H 13.87299088 21.47350792 16.47854234 -0.19038963 -0.22933624 0.04570816 +H 18.46778266 20.66853427 16.18523929 0.31670170 0.07309295 0.13274183 +H 15.77049583 19.59568650 13.88489906 -0.47227475 -0.13716593 0.07654674 +H 16.82879170 19.93452813 12.49999995 0.10482405 -0.06347833 -0.06910296 +H 16.10646959 21.28341813 13.39625675 -0.33594662 0.25418099 -0.01348335 +H 12.50000006 23.23967800 15.86792105 -0.08753761 -0.16270059 0.06034547 +H 13.78637063 23.76445178 14.75677150 0.04199275 0.10368537 -0.16112853 +H 13.81500399 24.28998270 16.44855508 -0.00241615 0.24922207 0.07082674 +H 18.50479930 22.92805397 20.10532637 0.13331290 0.16415013 0.17604093 +H 16.81790426 22.40587682 20.28177019 -0.20614191 0.07436299 0.22811691 +H 18.14216554 21.21935131 20.38998231 0.04584075 -0.15593881 0.32596860 +H 19.06250948 13.87248338 19.41463574 -0.18399046 -0.11227595 0.01501986 +H 20.18020700 12.49999997 19.54693143 -0.18693099 -0.11796855 0.00352039 +H 21.45619023 13.53658974 21.20469307 0.09223799 -0.07995774 0.16374385 +H 19.95083232 14.42404763 21.52500721 0.01851911 -0.04531902 0.19817208 +H 19.82252271 18.68144881 19.71342056 -0.13596519 0.17600492 0.05007980 +H 20.22852673 19.78142073 18.36392617 -0.09600207 0.11377740 0.05405109 +H 21.38670832 13.35675552 17.75190373 0.04000123 0.03493819 -0.21068740 +H 20.24576194 14.70347380 17.65304169 0.02321569 0.11520699 -0.18716923 +H 20.65415534 16.27716016 20.19148382 -0.16108966 0.27184733 0.01116186 +H 22.18082494 15.81697450 20.97577418 0.05775086 0.20219724 0.08825839 +H 22.15801769 18.06176754 19.94114619 0.06997727 -0.05978349 0.05507071 +H 22.56326754 19.32503879 18.75705484 0.22846111 0.04716155 0.10954157 +H 19.88084154 17.93007816 16.82751574 -0.12226254 -0.17286484 -0.14904645 +H 19.70433905 16.80497501 18.19616893 -0.06791584 -0.13081609 -0.01954910 +H 22.83798546 14.45566163 19.17941917 0.34768090 0.11669946 -0.39551670 +H 22.18931241 17.93218549 16.91737068 0.34807793 -0.36842872 -0.08622237 +H 16.14590447 18.78302264 18.12756805 -0.18419658 -0.24979591 -0.03894952 +H 17.86837726 19.09926418 17.90453787 0.26371009 -0.21079980 -0.05856713 +H 17.10115242 19.39961686 19.47764563 0.09328888 -0.07652263 0.24469528 +H 17.49548777 22.87768480 17.93237679 -0.00872152 0.20330090 -0.38521292 +H 18.69517119 21.59158721 18.01465266 0.34468568 -0.03735551 -0.15921298 +H 15.70722022 21.16642377 18.45533945 -0.35818715 0.19774873 0.06529998 +H 15.64772572 20.10389854 16.22244530 -0.29043287 -0.43920908 -0.04558535 +C 23.47099964 15.86796542 17.13788573 -0.62749576 -1.04182623 1.03854737 +C 17.73009268 20.31241791 14.39130924 -0.54243636 -0.35974152 -1.37012707 +C 15.69237767 22.22268956 16.01972566 0.96322446 0.06166356 -0.16187804 +C 16.51536162 20.27863550 13.48485446 0.24178919 0.09876616 0.31246085 +C 13.56469159 23.46156132 15.78258089 0.45244770 -0.15204083 0.09641112 +C 17.79757601 22.12580645 19.89315732 0.08758092 -0.24965998 -0.51061982 +C 20.11655778 13.59209478 19.50964479 -0.27565366 -0.30278645 -0.04433662 +C 20.71484234 14.21516478 20.76958434 0.01633562 -0.00810081 0.20313661 +C 20.41594371 18.79614563 18.80065993 -0.54940777 0.51672611 0.46936437 +C 20.91023352 14.15689165 18.32703728 -0.11415405 -0.41901740 -0.34491724 +C 21.39863142 15.48556960 20.28596446 0.07234749 0.37392341 0.20744367 +C 21.89627608 18.48355476 18.96774313 0.69910354 0.55523360 0.55302544 +C 20.28123514 17.64571882 17.80592524 -0.90709954 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Properties=species:S:1:pos:R:3:forces:R:3 energy=-132.6469679 stress="-2.0088858857476598e-06 -9.626685222942932e-06 7.335452188867691e-06 -9.626685222942932e-06 1.486836700195095e-05 -0.00012174725774153551 7.335452188867691e-06 -0.00012174725774153551 -0.00020184067461833733" free_energy=-132.6469679 dataset=SPICE index=45 pbc="T T T" +H 16.55562789 14.08122301 18.69259939 -0.15747934 0.21163077 -0.27635906 +H 17.47175079 12.72538266 15.11354494 0.38952850 0.36332191 0.52261591 +H 18.46968414 12.49999996 16.53149532 -0.05892607 0.26003020 -0.05996210 +H 15.20708489 14.81783295 16.96130001 -0.27132215 0.36196611 0.53898976 +H 14.71594999 17.32334834 15.42060551 0.79617494 0.27317817 0.17544548 +H 13.00776658 17.82569623 15.50174807 0.25277689 -0.79657652 0.40177242 +H 13.16360076 14.04516302 14.44615183 0.03220233 -0.02240997 -0.11037627 +H 14.08484543 17.81111776 13.08150212 -0.47944894 -0.42914248 0.33750968 +H 12.50000002 16.93636152 13.36004361 0.12605767 0.12745909 -0.08821660 +H 13.85004691 15.16294332 12.50000001 -0.16453223 -0.51891736 -0.95089182 +H 15.32255815 15.77993992 13.22108026 0.20767368 -0.03749543 -0.02315549 +C 15.21510945 13.99347985 15.09792119 -0.06471218 0.75341092 -0.34539100 +C 16.93044624 13.69750409 16.79609371 0.55953806 -0.57760463 2.14883660 +C 13.71634428 17.04589278 15.12422123 -1.14573054 1.02209799 -0.00417645 +C 13.94925272 14.79688366 14.61748217 0.35744808 -0.13599774 0.73196317 +C 13.57081464 16.97155904 13.61763864 0.32812774 0.54815573 -0.04822756 +C 14.24687665 15.65488009 13.35897183 0.33691835 -0.73879802 0.15459369 +N 17.24716483 13.72494915 18.03206397 0.44355296 0.16416799 1.80019129 +N 17.85866961 13.11405831 15.99581108 -0.39381152 -0.64118219 -2.23363251 +N 15.71270463 14.18680798 16.37105930 -0.86752759 0.08476174 -2.26132550 +O 15.79576346 13.26507755 14.29316616 -0.30930886 -0.33833225 -0.54267635 +O 13.42007868 15.72011794 15.60470704 0.08280022 0.06627597 0.13247272 +16 +Lattice="32.62691751 0.0 0.0 0.0 30.11697799 0.0 0.0 0.0 27.49514887" Properties=species:S:1:pos:R:3:forces:R:3 energy=-78.86525015 stress="4.857564327779261e-05 2.081238083685811e-05 7.219678436091683e-06 2.081238083685811e-05 2.8048711619297648e-05 5.746713489928863e-06 7.219678436091683e-06 5.746713489928863e-06 2.410827838738115e-05" free_energy=-78.86525015 dataset=SPICE index=46 pbc="T T T" +H 20.12691767 14.75639914 13.33743975 -0.14091304 -0.02287075 0.17378752 +H 18.51500765 15.31043890 12.78598989 0.12305780 -0.08858409 0.08718605 +H 18.92276712 13.56633971 12.75168997 0.09303470 0.08325786 0.11123542 +H 14.51973915 12.49999991 12.69773981 0.08314026 0.16272851 0.11969785 +H 13.72347956 14.10474935 12.70691989 -0.09974426 -0.21889791 0.00446782 +H 13.74921958 13.10905978 14.19595927 -0.10353195 -0.06589121 -0.18831476 +H 16.11519835 14.41056920 12.79328986 -0.01114453 0.11151200 0.22831276 +H 15.30024876 15.09076897 14.23177913 0.07367677 -0.19236185 -0.02229105 +H 12.49999984 16.56883858 13.20263956 0.08748337 0.41953663 -0.36995456 +H 13.50736962 17.61697808 12.64472999 -0.51881825 -0.22493713 -0.04055058 +C 19.05300790 14.50576926 13.31482966 -0.03741467 -0.10573845 -0.63490693 +C 14.32818913 13.40143961 13.30381950 -0.64691827 -0.30681293 0.25967882 +C 15.56430884 14.14717936 13.71664954 0.77273569 1.02392614 -0.49648053 +S 18.43646781 14.31269926 14.99514894 -0.82792559 -0.17634769 0.12902921 +S 16.68610840 13.16880975 14.74385923 0.71773020 -0.19612938 0.21564944 +O 12.60611008 17.24949824 12.49999993 0.43555177 -0.20238976 0.42345351 +18 +Lattice="29.89662077 0.0 0.0 0.0 29.24794701 0.0 0.0 0.0 29.64648265" Properties=species:S:1:pos:R:3:forces:R:3 energy=-94.6336728 stress="-1.305161973313448e-06 4.9146348147736e-05 -5.259108696638398e-05 4.9146348147736e-05 9.741615747836034e-05 -5.7369355417322545e-05 -5.259108696638398e-05 -5.7369355417322545e-05 2.184608085375952e-05" free_energy=-94.6336728 dataset=SPICE index=47 pbc="T T T" +H 15.40165168 12.49999988 13.92676519 0.11386635 0.03334887 -0.11106512 +H 16.69396809 13.33082642 12.98798649 -0.02487183 -0.27055291 -0.21505091 +H 17.30326212 14.74635978 14.88631333 -0.15061256 -0.38534129 -0.03073096 +H 17.39662090 13.00077679 15.25381972 0.02985027 0.19448790 0.40164281 +H 14.40667361 14.26606813 12.50000005 0.07814557 0.06881037 -0.18722801 +H 15.49161300 15.53080698 13.15814959 -0.29242068 -0.53336772 0.20700969 +H 15.23944637 13.19790415 16.53033679 -0.61382043 -0.66994501 0.27827947 +H 16.32886338 14.47652203 17.14648260 -0.59236354 -0.30408952 -0.76209012 +H 13.49393037 13.74278288 14.74877262 -0.28873772 0.39392989 -0.11612317 +H 13.97772556 15.32798475 16.64822780 0.25165294 0.57579243 -0.29681093 +C 15.95335106 13.44686619 13.78641607 -0.12665103 0.84626329 -0.19263281 +C 16.69619390 13.82968672 15.05261468 0.37019781 -0.16315853 0.66514439 +C 14.97209165 14.57197533 13.39037345 -0.52282560 -0.60139612 -0.30953447 +C 15.74329143 14.10335244 16.24999965 1.08855786 1.65531932 -0.59179237 +C 13.95824223 14.72371310 14.53243927 1.17011372 0.47980569 0.38135993 +C 14.68873477 15.19752750 15.81020594 0.54935032 -1.05196186 0.17942314 +I 12.49999987 16.22131679 14.04484950 -0.68708271 -0.06225537 -0.21803942 +Cl 15.57771647 16.74794713 15.39358688 -0.35234874 -0.20568944 0.91823886 +50 +Lattice="31.22590409 0.0 0.0 0.0 33.82473436 0.0 0.0 0.0 35.83348976" Properties=species:S:1:pos:R:3:forces:R:3 energy=-324.88726674 stress="-0.000188641954998124 -0.00014014104130909562 -5.00397015904328e-05 -0.00014014104130909562 -9.116306411153944e-05 -2.3320275377220135e-06 -5.00397015904328e-05 -2.3320275377220135e-06 -0.00015494830393670417" free_energy=-324.88726674 dataset=SPICE index=48 pbc="T T T" +H 18.69941221 18.97972108 17.56484890 0.83223173 0.34662539 0.88814554 +H 14.64504488 20.02428705 16.74305726 0.28896563 -0.19959549 -0.22810957 +H 18.72590395 17.49159681 15.67836724 0.64741733 -0.18940000 0.06376161 +H 15.12175140 14.61494657 22.85787567 0.15590074 -0.11512890 0.24932340 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0.86775170 0.52774740 -0.09356585 +H 14.59054787 14.66277001 17.70417919 -0.71665912 -0.12253452 -0.71114198 +H 16.23495832 16.42433715 17.31802675 0.41348290 -0.57620345 -0.09104840 +C 16.64236924 20.57469226 18.36846830 -0.14617085 -0.86854885 -0.80138355 +C 13.70214436 17.30792884 14.11076637 -0.47505049 1.16955297 -0.32543822 +C 15.82237763 14.77785597 15.19118873 0.00716069 0.06330399 -0.32789600 +C 17.81406384 18.90067267 16.99135074 0.67190670 0.68262557 0.52817575 +C 15.55875137 19.46170189 16.47939122 -1.29802911 0.45297430 -0.11512869 +C 17.86347696 18.08157324 15.91983480 -1.52428720 -1.00938099 -1.34880671 +C 14.99687433 15.20659665 21.95885677 0.40915654 -0.85411052 0.30336498 +C 14.50660109 16.72555757 19.68879946 0.17808695 -0.02627334 0.21017764 +C 14.49758398 16.46703614 22.08925627 -0.84336266 1.39128655 0.15672508 +C 14.16167195 17.23576276 20.95561473 0.57800887 -0.84358708 -0.98128023 +C 16.67130754 19.63410826 17.28075956 0.14941927 0.50113911 0.44729059 +C 15.53717084 18.56088901 15.40101782 -0.36583636 0.04169789 0.33278875 +C 16.71018191 17.83349993 15.14138735 0.75534814 0.18188879 -0.43505594 +C 15.29868455 14.68849812 20.69781929 -0.06274839 -0.97685921 1.46636490 +C 15.09083151 15.43090166 19.58739391 -0.57032905 1.78870273 -1.39613555 +C 14.43528737 16.09376464 13.56435546 0.65678714 -0.18581129 1.03467854 +C 16.79093835 16.74904546 14.09052296 -0.66790883 0.28518007 0.63475598 +C 15.82807323 13.31828249 20.36775952 -0.20520557 -0.16143869 0.50413889 +C 15.76406294 13.22903694 18.84014202 0.21770857 1.20764684 0.03512501 +C 16.92759852 14.62784530 16.20715918 -0.07942441 0.64275635 -0.00099220 +C 15.46403727 14.68726386 18.32699964 0.18576307 -0.08063021 -0.09528497 +C 16.61214007 15.38640150 17.51531985 -0.87214200 -0.14393901 0.80385881 +N 16.55640839 21.32473444 19.24952387 0.04381781 0.60188594 0.64977246 +N 14.30006453 18.41562564 14.72121209 0.72139649 -0.27054949 0.22846529 +N 15.69591834 15.80454658 14.28284954 0.41957823 0.53618034 -0.58023309 +N 17.79407895 15.47595925 18.34146956 1.10515161 -0.14527773 -0.72198887 +O 12.50000014 17.44545243 13.90651548 -0.65809112 -0.56192836 -0.32032548 +O 14.97092560 13.91953337 15.19869836 -2.15846370 -1.86056544 0.14501642 +F 14.25311825 16.99083955 23.33348963 -0.04443175 -0.18247311 -0.26720343 +F 13.51006758 18.41701313 21.04328029 0.15394749 0.09289332 0.27473182 +45 +Lattice="34.11585525 0.0 0.0 0.0 32.70451933 0.0 0.0 0.0 34.69225024" Properties=species:S:1:pos:R:3:forces:R:3 energy=-292.85927969 stress="8.742520529981262e-05 -2.0550143830934127e-05 3.061350375685123e-05 -2.0550143830934127e-05 0.00019425732841151693 4.948374540655387e-06 3.061350375685123e-05 4.948374540655387e-06 0.00017481560170323017" free_energy=-292.85927969 dataset=SPICE index=49 pbc="T T T" +H 12.57776392 17.77058468 19.35695247 -0.42284082 -0.00328041 0.61368534 +H 17.82301730 16.46509385 17.04075595 -0.23559367 0.06714933 -0.44100848 +H 14.21891498 16.32126690 12.50000007 -0.00412146 0.09107514 -0.09009654 +H 12.49999990 17.38585264 14.02584537 -0.43479494 0.31029381 -0.45860675 +H 16.03902690 14.97260382 13.47180077 -0.11682936 -0.13818701 0.26754876 +H 12.55603962 17.07897174 16.38542941 0.07480473 0.05041756 0.37179812 +H 16.88490224 19.43927947 18.88950909 0.40815576 -0.32966446 -0.54609914 +H 18.49859618 19.85398161 18.31302797 -0.23614353 -0.11635553 -0.33350410 +H 17.34760023 19.00814233 17.19013940 0.27828961 -0.20008393 0.51566895 +H 20.76729237 15.65513700 21.33761456 -0.00486441 0.06642228 0.30272815 +H 19.18747343 15.92732821 22.19225017 0.15104906 0.08155228 0.25326127 +H 19.49097217 14.44579419 21.28886085 -0.04175795 -0.12741814 -0.10601919 +H 16.91137751 12.87925098 19.08784434 0.39199684 0.43597750 -0.30281248 +H 17.64974867 12.49999989 17.50699343 0.09818142 -0.10667985 -0.21921600 +H 18.50710331 19.37515212 20.85847435 0.10219161 0.02672219 0.05815746 +H 19.20758575 18.16945194 21.94287291 0.11444992 -0.03935707 0.07925203 +C 13.59519083 16.24071600 18.88037289 -0.34881398 -1.16628211 0.64020340 +C 16.34794086 14.31633825 16.12433970 -0.08524390 0.47189745 -0.00532306 +C 18.68407419 14.07804953 18.53561726 0.25976059 0.82412159 1.27984295 +C 14.51090781 15.55876823 17.87618558 0.87190365 0.55045803 -2.14862250 +C 18.21610871 16.58746468 18.02831943 -0.32012244 0.02048127 1.21585521 +C 18.69385112 15.55278395 18.88881317 -0.48155389 -0.65886300 -1.04851816 +C 18.26052346 17.76193630 18.74882230 -0.05830532 0.50358055 -2.05598920 +C 19.12174787 16.15868750 20.05500669 0.68933701 -0.42397390 0.92126141 +C 14.26162462 16.19087398 13.57852628 0.07884368 -0.17601814 0.44531488 +C 13.29579657 16.78127788 14.41305842 0.62751630 -0.45529537 0.90785986 +C 15.27302361 15.39634646 14.12993427 -0.03713533 0.16957577 -0.25060639 +C 13.34703381 16.61823015 15.80975002 0.60350451 -0.53027335 -0.86551547 +C 15.32727396 15.18068763 15.51727562 -0.86625324 0.57155429 1.15670532 +C 14.38458635 15.82231956 16.38140962 -0.44444405 -0.04682437 1.10444084 +C 17.72531188 19.05832317 18.23304395 -0.01600704 1.10630130 1.11365082 +C 19.67634681 15.52167116 21.30099273 -0.02910822 0.27850771 -0.63361945 +C 17.38457705 13.31717431 18.17601093 -0.41580168 0.53665202 -0.09696728 +C 20.64612172 19.29119014 20.82080793 -1.49932259 -0.87284509 -0.71564352 +C 19.27921164 18.59554506 20.93755013 -1.20960606 -0.66068743 -0.75477886 +N 15.46623671 14.77148476 18.36055774 -0.28530398 0.09805258 -0.19328500 +N 16.36853387 14.14528740 17.52238118 -2.09121089 1.06245916 0.49507959 +N 18.91287764 17.53904748 19.94317171 0.19374308 0.20038616 0.75263896 +O 13.24922945 15.63135983 19.88666636 0.16119672 0.61742420 -0.13741282 +O 17.20507750 13.79888800 15.43645378 1.39685857 -1.06018980 -0.77776776 +O 19.69690912 13.41526236 18.69534975 0.34962423 -0.57711622 -0.01607845 +O 13.08953927 17.50137874 18.58504782 1.24729700 -0.80352352 -0.84379721 +F 20.71939985 20.20451944 21.81243421 0.44839880 0.29917872 0.18618795 +F 20.76149711 19.95635460 19.61303852 0.50049848 -0.43354145 0.64041476 +F 21.61585535 18.35687729 20.97473397 0.63757719 0.48621923 -0.28026825 +49 +Lattice="33.46398294 0.0 0.0 0.0 33.03396152 0.0 0.0 0.0 33.13988134" Properties=species:S:1:pos:R:3:forces:R:3 energy=-305.79740075 stress="-0.00011068352745744923 -9.797768108837954e-05 0.00016595106715964884 -9.797768108837954e-05 -0.00016367281646455543 0.00012908950069233217 0.00016595106715964884 0.00012908950069233217 -0.00011362634907823017" free_energy=-305.79740075 dataset=SPICE index=50 pbc="T T T" +H 15.37897337 14.60405078 20.63988131 -0.60591893 -0.86063016 0.16945092 +H 17.34979984 13.35443415 14.35565111 0.51294956 0.68403012 -0.74531490 +H 14.43490388 17.31194536 18.19009744 0.84265432 -0.61946813 -0.15030018 +H 17.12540777 13.97802186 18.31596403 0.19114893 -0.06375360 0.20480571 +H 15.63141796 12.49999984 15.63985399 0.46160486 0.74072567 -0.00568991 +H 13.38831581 16.07494473 15.30704077 0.10002409 0.00563575 0.10172520 +H 14.46664112 17.88367107 14.59103872 -0.47119178 1.47029326 0.49585508 +H 15.50806671 17.74036677 13.15911151 -0.48962986 0.44175226 0.78385113 +H 15.98030341 20.19457407 16.36132479 0.40267266 0.64976787 -0.21531878 +H 14.63487159 20.53396168 17.57470708 0.53361467 -0.60825901 -0.15590222 +H 14.88157610 18.84602337 16.66845427 -0.05549663 1.87292018 0.62407804 +H 19.72331448 15.48315948 16.30640902 -0.88323451 0.41917690 -0.73431371 +H 20.69728404 14.40752183 17.17862783 0.54760575 -1.66180254 0.25834958 +H 20.96398295 16.08851310 17.44889682 -0.45793712 -0.19886714 -0.40337951 +H 20.39299203 18.29768604 19.86035873 0.76734735 -0.42148612 -0.77361739 +H 18.84204786 17.87736819 20.51384173 -0.27717196 -0.26421833 -0.67640768 +H 19.13932682 19.51422675 19.94646973 0.06696904 -0.42596962 -0.20461337 +H 19.15257320 15.03578186 14.03187547 -0.82098395 0.23934527 -0.31751128 +H 19.27479003 15.89854701 12.50000003 0.15111040 0.47340398 -0.22200138 +H 18.52323181 14.36333098 12.50901971 -0.33296091 -1.21973657 -0.50881055 +H 13.16990710 12.78252180 16.42750877 -0.24216618 -3.39862376 -0.91989930 +H 12.49999999 14.20903628 16.37649423 -1.39211565 1.43625507 -0.09350722 +C 14.73150587 14.09366022 19.90421472 -2.14122126 0.39166426 0.04363439 +C 14.66107289 14.60043323 18.60792539 -0.02841822 -1.94999705 1.18752061 +C 16.55484988 14.09133495 14.47838599 0.91634516 -0.52339689 0.53037012 +C 15.47335552 16.87220354 18.09626286 -2.16214790 3.98894838 -0.53526684 +C 16.98171142 15.05425776 18.29839459 0.68654191 0.70026308 -0.62457619 +C 15.63463987 13.58052850 15.35929673 -1.35168062 -1.78408028 0.29354714 +C 14.33578892 15.55104064 15.12978880 -2.53168882 -1.34921666 1.66769399 +C 16.48830976 17.86175601 17.98026499 0.65725886 -1.32012495 1.26878810 +C 18.08742299 15.91446542 18.23708548 -2.09347802 0.71670079 -0.37323959 +C 17.81263383 17.37163475 18.11918538 0.57291874 -1.31429280 0.94936295 +C 16.45630280 15.39738812 14.01853136 -1.44773801 -0.01287722 -0.35667324 +C 15.66586378 15.55985179 18.23628814 1.46548877 -1.79807127 -0.48645788 +C 15.20052266 16.11223875 14.29784456 3.57735769 -0.34958312 -1.27180098 +C 14.49756151 14.28869933 15.65968656 -0.66773811 -0.23297409 0.89131620 +C 15.36413142 19.79682172 17.15644499 -0.72503304 -2.52173585 -0.28175801 +C 20.16901491 15.31536380 17.26220031 1.59800341 1.96059808 0.57523292 +C 19.33664753 18.44154134 19.69687108 -1.34773958 1.20355954 0.71164244 +C 18.60832335 15.26231721 13.07124177 1.07066988 0.61969797 0.49524799 +C 13.43162489 13.75614496 16.56200135 0.93264385 1.25617548 0.61278971 +N 13.64358509 13.19789381 20.07149722 1.54582999 0.66872540 -0.23210995 +N 13.09234762 13.00847509 18.89839380 0.59385278 -0.03358934 -0.17466986 +N 14.87455737 17.35492518 13.87098863 1.41254915 0.27947772 -2.62019275 +N 13.76228351 13.78408443 17.97491986 -0.02458983 1.54774389 0.75865106 +O 16.21377827 19.21011676 18.19269395 -0.01095936 -0.02509668 -0.55377916 +O 19.30673776 15.30367143 18.37424714 -0.33238606 0.23717723 0.42335387 +O 18.82675247 18.24624522 18.34317817 1.30035140 0.41573120 0.19889795 +O 17.37256439 15.95182683 13.16932422 -0.01388690 0.53808183 0.39094673 +40 +Lattice="32.58575005 0.0 0.0 0.0 34.21950182 0.0 0.0 0.0 33.0474963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-262.31128898 stress="0.00011896613489767883 5.031707425598705e-05 -8.449636465947364e-06 5.031707425598705e-05 -0.0001674489045196783 3.90261530397186e-05 -8.449636465947364e-06 3.90261530397186e-05 7.036371554573618e-05" free_energy=-262.31128898 dataset=SPICE index=51 pbc="T T T" +H 20.08575010 17.15057375 17.68623646 -0.38929596 0.05428650 -0.12595539 +H 19.56084972 15.73628995 15.61771964 -0.28843561 0.19301626 0.22320833 +H 13.68148039 20.43444413 18.84522637 -0.28715298 0.74879105 -0.61651121 +H 12.62748876 19.30251948 12.50000001 -0.27443743 0.31517848 -1.04106489 +H 13.34108997 17.11813879 13.09904536 -0.15163840 0.08747472 0.48515392 +H 13.78883479 16.63947948 15.58112152 0.56896854 -1.78738967 0.49332567 +H 12.87670034 21.71950175 16.60262988 0.00254956 -0.22948939 0.34407988 +H 17.84616995 14.73584141 14.22011062 -0.64839607 0.18343476 0.53474782 +H 16.31090472 12.76648992 13.32433477 0.29352565 0.08054793 -0.26128180 +H 16.25393799 12.50000007 15.05230540 0.57181054 -0.56000570 0.94607734 +H 14.78795234 12.57371504 14.13088767 -0.54253112 -0.12473194 -0.05239401 +H 15.00629511 14.68584501 15.32567793 -0.25712692 0.41867295 1.04673296 +H 15.31983422 15.05650175 13.64071167 0.06377031 -0.02381392 0.20492619 +H 13.94243229 17.04976207 20.54749629 -0.26586617 0.51887078 -0.44092534 +H 12.49999995 17.79276977 19.73007705 0.32178088 -0.00366421 0.03139948 +H 13.83943329 18.81382153 20.33599463 0.08989603 -0.01827913 -0.11512588 +H 13.98625067 16.69471284 18.07784632 0.19475780 0.17247249 -0.15918600 +C 17.92304039 17.38465259 18.16249649 1.44466894 0.04149553 -0.53330963 +C 17.35432227 15.83163301 15.93424625 1.61601529 -0.45727972 -0.63637962 +C 15.78462074 17.73864136 18.60226184 0.39395429 -0.92684554 -0.42989266 +C 19.05632194 16.94127256 17.36324742 -1.24395033 -1.01148757 -0.55544922 +C 18.75678591 16.14983640 16.25024410 0.27292508 0.57239184 0.68299992 +C 13.52042955 20.07509043 17.82231184 0.28304598 -0.03763546 1.08130210 +C 13.77429112 18.78879134 17.50214638 0.32377221 -1.92458266 -0.39295341 +C 12.82021946 19.13221757 13.53194542 -0.22257238 -0.37484951 -0.05923181 +C 12.97937967 19.88355327 15.62654795 0.07383093 -0.00967482 -0.22377380 +C 13.20992841 17.85379238 13.91353891 0.30787849 -1.03581846 -0.67676240 +C 13.48006852 17.57076049 15.23953698 -0.16762076 1.32504517 -0.90874868 +C 13.44427242 18.65181888 16.10400727 0.20101224 -1.06454464 1.00579093 +C 15.77783639 12.99987582 14.24486022 -0.60753589 0.97552641 -0.59377636 +C 15.69868300 14.52084952 14.53517355 1.65091038 -0.99236461 -1.57211098 +C 13.59917628 17.86018664 19.84890197 0.14832239 -0.81477737 0.21636919 +C 14.28292340 17.68825931 18.45727487 -0.40191467 0.94238316 0.50460090 +N 17.86823963 18.12937674 19.25029482 -0.33690439 0.45596013 0.81611139 +N 16.37048646 16.27578298 16.64931575 -1.76763797 0.95132243 1.14243353 +N 16.52418008 18.32128929 19.53834605 0.29715182 0.35064481 0.00214897 +N 12.61831881 20.14514939 14.34692477 0.33206333 1.25117030 1.59994643 +N 16.65983098 17.09706814 17.74105367 -0.51270800 -1.13260648 -1.75592080 +N 13.03396862 20.71822304 16.72047428 -0.76003491 2.21851795 -0.92167218 +N 17.07699766 14.97390512 14.86340030 -0.32685073 0.67263719 0.71107114 +15 +Lattice="28.08807862 0.0 0.0 0.0 33.64703664 0.0 0.0 0.0 28.7999384" Properties=species:S:1:pos:R:3:forces:R:3 energy=-77.46198183 stress="-4.416921273302854e-05 -2.7984118241353883e-06 -2.489032699783607e-05 -2.7984118241353883e-06 7.020602381767073e-05 1.6340520551927404e-06 -2.489032699783607e-05 1.6340520551927404e-06 -3.3113814863625306e-05" free_energy=-77.46198183 dataset=SPICE index=52 pbc="T T T" +H 13.12914964 14.58066910 16.29993829 -0.82791106 -0.09391945 0.29526530 +H 15.58807863 14.97310896 14.09063943 -0.01982971 0.18449484 0.10658852 +H 14.87190874 15.52875882 15.63584886 0.24333218 0.22501351 -0.09684250 +H 14.14819917 16.03889836 14.07850947 -0.13517102 -0.22858550 0.05949633 +H 13.94346910 13.41668958 12.50000011 0.19240290 0.09714808 0.43401678 +H 12.49999999 14.24427915 13.16390983 -0.22258873 -0.26475193 -0.58938790 +H 12.75743959 12.49999995 13.48098937 0.05006689 0.17656894 -0.00625173 +H 14.37249905 13.04140937 14.99306908 0.54737447 0.51985923 0.86033033 +H 14.24779922 21.14703669 13.98805923 0.32782104 -0.26792654 0.38939898 +H 14.36036894 19.99350692 15.02793890 0.25330546 0.45129245 -0.25605525 +C 14.64140898 15.20563892 14.60673922 0.58833190 -0.08165672 0.19271863 +C 13.26280957 13.47365939 13.36605976 -1.03008737 0.69923637 -0.32299630 +C 13.81267921 13.95397925 14.70375901 0.08412355 -1.60666905 -1.61569050 +O 12.67944967 14.13965908 15.54914866 0.53201312 0.37464026 0.68322400 +O 14.86717899 20.74001690 14.63533900 -0.58318364 -0.18474450 -0.13381467 10 -Lattice="4.9281849090000005 -0.0003778853 2.8449956882 1.6425975955 4.6461602116 2.8446050027 0.0001081931 -0.0004019924 5.6898039789" Properties=species:S:1:pos:R:3 material_id=wbm-4-26478 energy=-63.363 dataset=MatBench pbc="T T T" -Ba 1.64360138 1.16080554 2.84529607 -Ba 4.92912154 3.48430961 8.53458063 -Cr 0.00101355 -0.00006803 0.00174813 -In 3.28658925 2.32285630 5.69141017 -O 2.40735116 3.56345391 7.20750445 -O 4.16162492 1.08222350 7.20857623 -O 2.40746937 3.56360246 4.16994435 -O 5.03946616 3.56237321 5.68845180 -O 4.16176649 1.08238777 4.17095906 -O 1.53100434 1.08226722 5.68885011 +Lattice="29.29807841 0.0 0.0 0.0 27.83705886 0.0 0.0 0.0 31.80459694" Properties=species:S:1:pos:R:3:forces:R:3 energy=-49.7680965 stress="9.148860250301812e-06 1.6964228317367795e-05 -4.032081055317319e-05 1.6964228317367795e-05 1.9744215206563574e-05 2.7662449585533238e-05 -4.032081055317319e-05 2.7662449585533238e-05 9.329839048915924e-06" free_energy=-49.7680965 dataset=SPICE index=53 pbc="T T T" +H 16.47706849 15.17361890 15.00309919 0.06333657 -0.28671519 0.02449989 +H 15.63171873 13.77157927 14.90894931 0.22311690 0.13678797 -0.04687819 +H 15.16804910 15.33705890 13.20690977 -0.18271003 0.12595961 -0.87878273 +H 15.65525886 13.73052935 12.58161994 0.13595827 0.14073020 0.02933864 +H 16.79807845 15.10769880 12.50000012 0.10193060 -0.16755434 0.32870296 +H 13.43763984 12.49999996 19.30459682 -0.51212092 0.14771715 -0.20574958 +H 12.49999996 12.54781985 18.06233789 0.06191436 0.11437044 0.56524039 +C 16.01059884 14.63205894 13.10847995 -0.98705477 0.33275584 -0.07658238 +N 16.39415844 14.30030912 14.47099906 0.64454737 -0.27926581 0.61931880 +O 12.54179015 12.78699975 19.01591794 0.45108165 -0.26478586 -0.35910781 +31 +Lattice="33.83246957 0.0 0.0 0.0 35.18861887 0.0 0.0 0.0 29.03159868" Properties=species:S:1:pos:R:3:forces:R:3 energy=-194.44175127 stress="0.0001294708007263415 -0.00015483194972357945 5.1732142963498176e-05 -0.00015483194972357945 -0.00019257713287935653 -2.4902079759520108e-05 5.1732142963498176e-05 -2.4902079759520108e-05 0.00013299172964688913" free_energy=-194.44175127 dataset=SPICE index=54 pbc="T T T" +H 12.49999998 19.82003814 13.43561455 0.44505054 -0.72447791 -0.23897711 +H 12.50730712 21.53038201 13.82066355 0.20249131 0.69892641 -0.06389111 +H 13.97482533 17.87809087 14.09887771 -0.30477631 -0.62549907 0.04287359 +H 19.34519566 18.37185405 13.79248664 1.64214563 0.80691616 0.10858186 +H 15.38224321 15.41467571 14.06522922 0.35014948 -0.03557541 0.26158256 +H 21.33246959 15.52136901 16.09573146 -0.77178339 0.07278078 -0.59767117 +H 19.78798961 16.38815900 16.53159881 -0.64009793 -0.33985250 0.57798581 +H 21.02730207 17.28244960 15.64804882 -0.65234127 -1.74178971 -0.04931486 +H 19.23206970 13.92770496 12.49999987 -0.80758362 -0.74447124 1.72696164 +H 19.44403079 12.74120280 13.92409471 0.37294892 0.32095693 0.07427418 +H 18.16990980 12.49999995 12.85146714 -0.50377885 -0.27001584 -0.33560629 +H 16.09980722 21.78000726 14.94947626 -0.53238374 0.57908179 0.17904047 +H 15.56306152 22.39194227 13.37113769 -0.40548975 -0.23734564 0.70450259 +H 14.40754837 22.68861892 14.79357513 1.41380665 -0.48153961 -0.31672825 +C 17.71983409 13.99236476 14.22980529 -2.33898411 0.08666728 -1.07188168 +C 13.13536361 20.66506150 13.65984533 2.50759564 -0.13913861 1.96836667 +C 15.38787124 19.48608935 14.09562443 -2.20905520 -1.93810377 -1.05452466 +C 15.01361037 18.13158933 14.00734776 -1.64458979 3.33563742 0.73459343 +C 14.48429936 20.68120604 14.13288910 -1.36034667 -1.14367337 -2.30542390 +C 18.56952811 17.68095402 13.89859742 -2.75923933 2.26673305 0.05302436 +C 16.28471655 16.03886727 14.12145152 0.73682432 -2.85930219 -0.49896620 +C 18.68667878 16.36233548 14.17818972 -0.49804375 -1.73273974 0.39603642 +C 17.23159705 18.21357107 13.87549030 1.76316158 0.97295985 0.19549424 +C 17.56259092 15.45074686 14.18727545 0.32673248 1.87182448 0.38872257 +C 16.16549432 17.38422564 13.97137877 -1.20199658 -0.99442614 0.01088685 +C 20.52321958 16.21764234 15.76469604 1.13800735 2.27603688 -1.07575021 +C 18.70410555 13.30507438 13.33970605 1.59909862 0.17135526 -1.07525160 +C 15.18410166 21.97203156 14.34985879 -0.31185296 1.08930667 0.09081871 +O 16.72165140 13.37588866 14.64696149 0.84074051 -0.55784619 0.48679983 +O 16.75070401 19.52820238 13.93735316 1.84158771 0.68349805 0.01282917 +O 19.88380384 15.80776636 14.50686603 1.76200250 -0.66688407 0.67061206 +26 +Lattice="31.65858029 0.0 0.0 0.0 30.32351428 0.0 0.0 0.0 30.45538486" Properties=species:S:1:pos:R:3:forces:R:3 energy=-138.03282315 stress="6.554994539088959e-05 3.266652959513713e-05 2.8390790009959934e-05 3.266652959513713e-05 -7.837410580694951e-05 9.605897876799178e-05 2.8390790009959934e-05 9.605897876799178e-05 -0.00010014771649824839" free_energy=-138.03282315 dataset=SPICE index=55 pbc="T T T" +H 13.19447979 17.03432481 14.61341950 -0.46326745 0.50074962 0.17181947 +H 15.03583463 12.97759929 14.05150699 0.71364669 -0.09234376 -0.37488306 +H 15.12672546 12.49999999 15.67070894 -0.46857226 -0.42398141 0.80433939 +H 18.00454613 14.94193167 15.99666897 0.35840126 0.01278036 -0.29155111 +H 17.88971096 16.73162549 15.90399476 0.04324136 -1.04050630 -0.58183740 +H 17.17760090 14.72690339 12.85706811 0.04695720 1.01691529 0.34066292 +H 15.49216109 15.23770754 12.72656801 0.26472787 0.13673836 0.44698261 +H 14.40865758 16.62314342 17.28693937 -2.00421104 1.04607205 0.63673741 +H 16.53335924 14.83932054 17.40047461 -0.29782879 -0.46483618 -0.86130932 +H 15.76740617 17.82351429 15.14291530 -0.42436785 -0.30752862 -0.35489181 +C 13.99702575 16.39160732 14.91086841 0.85116568 -0.49328629 -0.83041477 +C 13.96040627 15.05549839 15.02057754 0.44957660 0.40386025 -0.03523266 +C 15.62277489 13.13970819 14.96957056 -0.68072436 0.20070844 0.06050163 +C 17.84843324 15.77325840 15.29651520 -1.41289732 1.24429549 1.38684266 +C 16.45731628 15.50502963 13.21310009 -1.48817910 0.72314833 -1.40116898 +C 15.31642083 16.46804289 16.81768463 2.91853862 0.87034071 -1.31774997 +C 15.56026471 14.96333735 16.86216563 1.45599026 0.86106270 1.04842038 +C 15.41069470 16.78603072 15.27676824 -0.06875520 1.36328517 0.35680195 +C 15.44120597 14.59717576 15.37658911 -0.47253031 -2.13071850 -0.03833878 +C 16.35058033 15.66595925 14.70500036 0.36878492 0.16874891 0.62880337 +Cl 12.50000008 14.13145176 15.07326810 0.58351987 -0.16824739 -0.28938469 +Cl 17.27808967 12.52013420 14.91319764 0.23237459 0.00254126 -0.30448908 +Cl 19.15858021 15.89748171 14.14922461 0.57521376 -0.33543859 -0.18582812 +Cl 16.72530965 17.23172331 12.50000005 0.12407316 -1.22326412 -0.02450624 +Cl 16.49442457 17.57152558 17.72359223 -0.35346012 -0.57583446 0.18900784 +Cl 14.38509536 14.31606010 17.95538481 -0.85141803 -1.29526130 0.82066636 +49 +Lattice="33.33893058 0.0 0.0 0.0 39.28769069 0.0 0.0 0.0 32.38919737" Properties=species:S:1:pos:R:3:forces:R:3 energy=-298.39834504 stress="0.00022591275225278834 8.904751707633955e-05 2.0653983818261446e-05 8.904751707633955e-05 -5.428159971312946e-05 8.912436253669742e-05 2.0653983818261446e-05 8.912436253669742e-05 5.2437695638106275e-05" free_energy=-298.39834504 dataset=SPICE index=56 pbc="T T T" +P 13.56238665 21.86278072 14.99187248 -2.53132853 0.10451706 0.36933598 +H 18.14939142 12.49999993 19.66368578 1.89299794 -0.68616736 0.15731645 +H 13.82764718 20.60078741 16.61626328 -0.87157917 -0.12108244 0.39306887 +H 13.55232496 20.99396055 13.15838447 0.53073020 0.01212683 0.51355392 +H 20.53055319 23.71299483 15.22638711 -0.19540050 0.26050322 0.43445068 +H 19.23031090 14.27255603 19.88919751 -0.78394850 0.82413099 -0.59848187 +H 15.13996850 13.90092276 18.39345595 1.49890972 1.21763359 0.69378181 +H 19.10882217 16.85100835 19.10996751 1.16204980 0.22298775 0.47921094 +H 15.02500887 16.41817468 18.13408876 -0.07847934 -0.00010325 0.23249113 +H 18.36031550 20.68133779 17.54187852 -1.45671502 0.19742290 -0.39954941 +H 16.91814004 23.71019480 15.55965479 1.23365003 -1.81893859 1.30635607 +H 17.07349446 25.45875987 15.58210989 0.10320560 0.12699595 0.94830760 +H 16.85452136 24.89847693 13.97656540 -0.02850178 -0.19553406 -0.31475134 +H 17.43071343 26.44987162 14.25421369 -0.12218254 2.55089875 -0.87920657 +H 19.80578151 26.78769076 13.73208428 -0.41117691 -0.79133150 -0.85025366 +H 20.83893063 25.49502005 13.86024186 2.12136757 -0.84602906 -0.08465143 +H 19.64338391 25.35525409 12.49999986 0.27251072 0.50537943 0.11762489 +H 17.60900836 18.74518028 19.71225856 -0.27085858 -0.55913491 -1.45273909 +H 16.03900178 18.78609409 18.93892048 -0.42376391 -0.46274064 0.01274568 +H 18.56606738 18.46095859 17.18721746 -0.91918722 0.28260162 0.18833991 +H 16.81677736 18.39042147 16.58739187 0.75739350 0.10364010 1.09209706 +H 15.06754468 24.24089175 16.98228226 -0.09614046 -0.16670989 0.81739878 +H 14.09908275 22.72691348 17.61825160 1.51671618 0.68997987 -0.57540555 +H 16.80345245 22.71025471 18.24962816 -0.61950497 0.16179210 -0.51086711 +C 18.74021061 23.24544892 16.49011805 0.04360691 2.34655637 -3.94164203 +C 16.26314574 20.92477493 17.29965850 0.68112819 -0.20019746 -0.38795688 +C 19.51052327 24.08907350 15.40201948 -2.26316909 0.11080531 -1.26401758 +C 18.97876900 25.00008001 14.49139914 -0.67086908 -1.37473617 3.16339978 +C 18.32696490 14.80379279 19.45134835 1.25010033 1.14049601 -0.91236335 +C 16.02623497 14.59539320 18.69881547 -1.64891618 -1.23182642 -1.01708796 +C 18.29528025 16.16607657 19.09399218 -1.95528663 -0.16252594 0.70618032 +C 15.94297865 15.98040294 18.53407818 0.05847994 0.27217999 0.06000835 +C 17.20177599 14.02941551 19.17767129 0.35298269 1.60041630 0.95829442 +C 17.03355575 16.81344735 18.83533529 0.83535721 -1.21485486 0.10130357 +C 17.52936032 25.48990479 14.61156662 0.73190248 -2.26949027 -0.52116952 +C 19.86244736 25.66735904 13.53910297 -1.10075002 1.77241073 -0.27448938 +C 17.01588445 18.31183194 18.81775508 0.67420355 0.14177737 0.09703924 +C 17.50613442 18.77838388 17.41639889 -0.49685838 -0.31837001 -0.21063064 +C 14.96231868 23.14196239 16.96723100 0.48654795 -0.67447843 0.70495064 +C 16.39120724 22.47909733 17.21954933 0.15944843 0.17274780 1.30685678 +N 17.42424801 20.22029320 17.37618349 1.33057847 1.47496000 -0.14629547 +N 17.38760752 23.03643291 16.26874727 -1.49157650 1.10348430 -0.83306037 +O 19.48079261 22.77026312 17.30457518 0.58672739 -2.03827863 2.93966161 +O 15.14482065 20.35010562 17.34070436 0.70754264 -0.00632715 -0.05339099 +O 12.49999995 22.47405044 14.19680999 -1.24520178 1.80963365 0.02634289 +O 17.26236917 12.79643774 19.65758786 -2.64863665 -2.20938429 -0.04248411 +O 12.94911535 20.92290247 16.16614413 2.21087679 0.96394463 -0.35874975 +O 14.18580564 20.89430771 13.91554188 1.95337604 -1.17823647 -0.61595107 +O 14.65519745 22.94658942 15.59954403 -0.82235854 -1.64354480 -1.57492220 +48 +Lattice="32.14635048 0.0 0.0 0.0 37.99035224 0.0 0.0 0.0 33.42699546" Properties=species:S:1:pos:R:3:forces:R:3 energy=-274.59620724 stress="-5.66281262765509e-05 -7.404386536408509e-05 -2.2747055179099016e-05 -7.404386536408509e-05 -0.00021211562170362188 0.0001020490424572297 -2.2747055179099016e-05 0.0001020490424572297 -4.604920521381759e-05" free_energy=-274.59620724 dataset=SPICE index=57 pbc="T T T" +H 18.51799585 19.11820864 14.40379898 -0.91724390 1.40628469 -1.21912545 +H 18.95087057 18.58782989 15.92450264 0.35858565 0.42600477 2.20656468 +H 19.03075521 17.50624684 14.59278518 0.23081473 0.10953557 0.03867299 +H 13.51426691 18.49517636 20.60245054 0.14458940 -0.11010784 0.11340830 +H 14.00891792 20.21934228 20.92699558 0.16075571 -0.15574540 0.20134844 +H 12.76418101 19.83961199 19.82761512 -2.66116121 0.91672310 -1.12753715 +H 18.11216778 12.50000017 16.98373861 -1.32436674 -0.88092416 -0.44412887 +H 19.33544668 12.69277841 18.23024364 -0.09757480 -0.19387943 0.28372070 +H 19.64635043 13.09175499 16.60162058 0.96415956 0.32789190 -1.19528475 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-0.21811286 0.50561840 -0.58505662 +C 15.39274694 18.30997985 18.81393881 1.04159708 0.91614151 0.15671299 +C 17.79323227 15.18963201 16.65697569 2.59321489 -2.64846011 0.05595695 +C 17.29440191 16.58353146 16.78329831 -0.77228035 2.55140812 0.14799636 +C 18.44144060 18.30697291 15.06343126 -0.57314042 -2.94477202 -1.14238708 +C 13.65370267 19.49293635 20.19003395 2.64290468 -1.12606419 0.42401199 +C 18.88509528 13.12339146 17.33766865 0.54230611 0.16058218 1.15706944 +C 18.56584601 14.87683275 19.13017624 1.16187617 0.62099705 -1.19944475 +C 15.72481199 22.58638702 13.72619433 0.76739353 -1.50237285 -1.40455705 +C 13.25729895 23.17982368 13.46597587 1.15316999 -1.88317220 2.33719902 +C 13.57337280 23.08431365 17.98483367 -2.21806661 0.66298287 -2.47642914 +C 14.11099544 24.68199260 15.98020572 0.67001933 1.72287141 1.12274913 +C 14.43124060 23.37835366 16.73805721 -0.01834694 0.40251985 -0.52518090 +C 14.56198591 23.21234532 14.37892695 -4.16098070 -0.67540268 -1.31375458 +S 16.77775541 17.38667752 15.23651658 0.76642729 0.65343131 0.25730050 +S 14.56976501 20.66174335 17.98294304 1.91544937 1.96638239 -1.74717536 +N 17.30765103 17.27325809 17.89428696 -0.71678331 -1.97424118 0.91858746 +N 14.64578952 19.43525826 19.06793651 -1.72583629 0.82556022 1.54348078 +N 18.44816819 14.44745781 17.66713414 -1.46709463 2.50666715 1.85469982 +O 15.12158958 17.33123896 19.41641528 -0.48865295 -3.65153468 1.47925355 +O 17.80850210 14.61694416 15.54484752 -0.89319917 0.83872849 -0.00395019 +O 15.98906239 21.03899553 17.99329471 0.18859875 0.25907114 -1.15502295 +O 16.47786983 18.45864559 17.99313593 0.51533014 0.61689500 -1.66171880 +O 13.92347517 22.03239347 18.81558108 0.79128254 -1.59394275 2.03892906 +O 14.71660439 24.56052908 14.65934167 0.39956756 0.68109218 2.36443555 +O 14.08959883 22.52789442 15.64119715 1.06576898 -0.95998411 -0.86358161 +45 +Lattice="32.0120666 0.0 0.0 0.0 33.17795056 0.0 0.0 0.0 36.73699815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-273.51897834 stress="-0.0001156305039000604 5.396645967585449e-06 -4.416688465012459e-05 5.396645967585449e-06 -9.593014777812443e-05 1.980508240355919e-05 -4.416688465012459e-05 1.980508240355919e-05 -3.463475829043879e-07" free_energy=-273.51897834 dataset=SPICE index=58 pbc="T T T" +H 15.38529852 16.66360443 12.49999984 0.31556478 0.19686924 -0.21799838 +H 13.87932254 12.49999990 18.78329615 -0.18492833 -0.25423740 -0.04067252 +H 13.71567365 14.44393319 17.26465845 -0.20791236 0.05227226 -0.28744104 +H 15.53421737 12.50795896 20.63817695 0.04935261 -0.25931059 0.21074977 +H 16.11925550 20.31305524 15.00884880 0.08154913 0.08302169 -0.02673675 +H 12.96089795 18.16415024 16.97440971 -0.08064569 -0.05408548 0.05170916 +H 15.18654808 16.42341963 17.59610957 -0.00815039 0.32989029 -0.25277442 +H 17.00937470 14.47029871 20.97842437 0.30531211 0.01127511 0.26681766 +H 17.04309557 16.55779663 22.22602128 0.21418693 -0.12902101 0.06019612 +H 16.88797822 19.92468145 19.58475675 -0.12525809 0.27645925 -0.24635957 +H 19.51206654 19.14937280 22.60588588 0.11548742 0.12826081 -0.06495425 +H 17.85280398 18.69749077 23.00175936 -0.19183013 -0.24662078 0.26398907 +H 18.81814834 17.71198288 21.84867536 0.02446051 -0.54135212 0.07402585 +H 15.07516338 17.26060018 24.18112207 -0.12084731 0.10437806 0.13695568 +H 14.58449651 15.76498263 23.36519077 -0.21667480 -0.12014892 0.04349262 +H 16.13573915 15.82992946 24.23699831 0.19204278 -0.04377719 -0.02606947 +H 17.43984928 17.15381695 18.57656862 0.18231973 0.24781499 -0.15519837 +H 17.91248888 16.54728685 20.15707987 0.41018167 -0.10109011 0.13754579 +H 15.50272902 18.23146897 19.48277007 -0.28164535 0.20111406 0.05406813 +C 18.10388070 19.58779586 21.07610952 0.95612789 -0.28408362 0.97558161 +C 15.50462606 17.61539955 21.46638979 -0.10921671 0.33098075 -0.28751293 +C 14.52378946 13.35556303 18.93096199 0.43579774 0.50416385 0.14566304 +C 14.43064716 14.46106164 18.07115826 0.48815904 -0.04172708 0.57291818 +C 15.45882255 13.36157753 19.97897597 -0.01045843 0.52836760 -0.40321158 +C 15.45132405 19.45808567 15.05454558 0.28575589 0.29186780 -0.06542065 +C 13.67669704 18.24978585 16.16167821 -0.18408393 -0.01672718 0.17185102 +C 15.26297433 15.57793264 18.26174320 -0.07808072 -0.86166953 0.49273955 +C 16.29507089 14.47601295 20.16908846 -0.73115630 -0.17540000 -0.69087596 +C 14.54631475 19.34344755 16.11377426 0.02310654 -0.36940050 -0.40828049 +C 15.50256992 18.48087757 14.05460637 -0.18873065 0.66908946 0.87992099 +C 13.72051356 17.26545412 15.16756291 -0.06557824 0.27978174 0.24554252 +C 14.64282986 17.37743799 14.11948464 0.41065000 -0.79537615 -1.29100228 +C 16.19432091 15.59319218 19.31616484 0.05270074 0.01057759 0.13599611 +C 18.59679386 18.71097330 22.20896649 -0.10768850 0.23408817 -0.19800246 +C 15.43834572 16.39704117 23.61900779 -0.07136056 0.26377504 -0.46666582 +C 17.05623684 16.82249231 19.54317818 -0.22585280 -0.58775015 0.08210469 +C 16.29346324 17.99013156 20.19525696 0.35530871 -0.02696096 -0.42637909 +Br 14.49524238 20.67795066 17.47986746 0.01183553 -0.15238549 -0.14049002 +Br 16.73886089 18.66992520 12.60526787 -0.21977760 -0.12495514 0.20376060 +Br 12.50000006 15.79356975 15.23365681 0.21452347 0.36346952 -0.20399040 +N 16.09407513 16.84821617 22.39324295 0.67729830 -0.54049253 0.58441729 +N 17.11550910 19.21295171 20.26211756 -1.48849013 -1.18555412 -0.38498445 +O 18.63897712 20.66961105 20.89964335 0.73967665 1.65999791 -0.24871073 +O 14.34568137 17.99652130 21.58690294 -0.92215803 0.40095912 0.11587251 +O 14.70750063 16.41611418 13.14976272 -0.72087313 -0.25634826 0.62781367 +45 +Lattice="33.90697593 0.0 0.0 0.0 32.66580466 0.0 0.0 0.0 32.53117509" Properties=species:S:1:pos:R:3:forces:R:3 energy=-275.21436789 stress="-0.0001483572827827897 -5.887943237674786e-05 0.00011576708060275299 -5.887943237674786e-05 -0.00011873898765606056 0.00016275103918929934 0.00011576708060275299 0.00016275103918929934 -0.00012162318902313122" free_energy=-275.21436789 dataset=SPICE index=59 pbc="T T T" +H 21.26001094 19.13171272 20.03117516 0.44265425 -0.12812947 0.14492049 +H 14.36464254 14.98864959 19.73685879 0.35430887 0.12079484 -0.47602600 +H 12.66804563 15.90580412 18.11074311 0.78899202 -0.11683461 0.18192590 +H 17.81980713 14.77944994 12.49999993 0.20328610 0.85227561 -1.71281320 +H 20.80783294 15.38449642 15.44947633 0.14463120 0.24392472 0.76910545 +H 16.36927687 13.76130221 18.94219538 -0.49427445 -0.34885962 -0.75913723 +H 14.38804039 13.68767447 15.04655756 0.44395218 -0.13795381 -0.37860605 +H 16.56609025 13.53934231 13.89794390 -2.04067599 -1.15171335 -0.87097037 +H 20.15649960 14.94159286 19.21924518 -0.51487613 -0.71216823 -1.72151674 +H 20.65252475 15.57119816 17.54447652 -2.22716156 -0.10812336 1.66204736 +H 17.65209034 15.40447189 17.84872108 -1.17226420 -1.03093417 -0.19478722 +H 18.27175423 16.06055478 19.46020229 -0.02864528 -0.43643127 -1.62196683 +H 16.43887230 17.52916918 17.25295490 -0.57235451 0.24286051 0.22702568 +H 17.20757735 16.69981837 15.96828579 0.31328631 -0.27704874 -0.16330445 +H 16.95773583 19.46065149 15.87731366 -1.66642272 0.65512751 -0.36692621 +H 18.04993378 18.41105966 15.00386202 0.35820424 0.95832294 0.58166454 +H 19.51163231 20.16580462 16.30445124 -1.21969739 -0.98912698 0.72721388 +H 18.32768175 19.92545453 17.70392808 -0.23200792 0.59196192 0.49941283 +H 19.98049323 17.68338444 16.45418541 0.81482402 0.97992212 0.38361773 +C 20.56954997 18.35401994 18.44637115 -0.44837548 -0.37785314 -0.43629407 +C 14.52491336 14.82302253 18.65618129 0.12482762 -0.04513366 -0.50329727 +C 13.58506285 15.37251363 17.76213578 -1.90111328 0.70765871 1.27372914 +C 18.29219607 14.59971321 13.42172783 0.53835223 1.74918151 -0.26788724 +C 19.82678816 14.96724499 15.25638819 1.81496340 1.53576612 -1.26556028 +C 15.58825104 13.99763539 18.18261586 -0.66776936 1.12048264 2.54305829 +C 14.59178029 14.11234201 16.02383505 -1.18356164 0.19163315 -0.48592371 +C 17.49811877 13.83522460 14.20786060 2.29437412 0.75894694 0.21835447 +C 13.57061305 15.04781977 16.43215399 2.05090128 -2.82882588 -0.74228048 +C 19.39161417 15.30058254 13.96765105 -1.78372239 -2.14929307 -0.06596667 +C 19.12351713 14.16492057 16.09384018 -2.03016052 -1.26683226 -0.52709416 +C 15.60318029 13.57980839 16.87475234 -0.49202339 0.92850886 -0.96154018 +C 17.92323799 13.61719211 15.46217195 0.81459597 -0.89377197 3.81080137 +C 19.72165551 15.11665871 18.15851124 3.68930301 0.07753708 -0.45735593 +C 18.46152412 15.88889728 18.31440290 0.90317343 3.93172134 1.55126774 +C 17.38938723 17.49193310 16.71518530 -1.88385402 -0.76695930 0.39262794 +C 17.73905767 18.77231112 16.02564606 0.13846607 -0.28632245 -2.25139990 +C 18.77661317 19.45032681 16.84847821 2.17271069 -0.18435328 -0.58497756 +C 19.48742036 18.19519913 17.32744511 1.47686402 -0.54357873 0.59700508 +S 16.92823473 12.50000004 16.36268107 -0.82613362 -0.81462338 0.82341272 +N 18.43426392 17.22767000 17.64360650 -0.01911593 0.20029135 1.29085172 +Cl 20.07296434 16.54487531 13.09343460 1.01942125 1.01612984 -0.81408622 +O 21.40697598 17.47846107 18.46421124 1.19056711 -0.29760789 0.68370702 +O 20.58791975 19.38238161 19.37763654 -1.21849299 -0.30684542 -1.23004638 +O 19.44954627 13.91161358 17.40704857 -0.39880677 -1.03730644 -0.28808405 +F 12.49999995 15.25130095 15.57476072 0.92885014 0.37358278 0.78609906 +46 +Lattice="38.56894226 0.0 0.0 0.0 32.14610875 0.0 0.0 0.0 33.24351454" Properties=species:S:1:pos:R:3:forces:R:3 energy=-290.9110823 stress="-0.00040895237235008346 -6.840247109914637e-05 0.00014895168666288405 -6.840247109914637e-05 -0.0003226572297265668 -0.0001450566167192945 0.00014895168666288405 -0.0001450566167192945 -0.00028765134506199383" free_energy=-290.9110823 dataset=SPICE index=60 pbc="T T T" +H 20.47759442 13.62301844 12.67105711 0.18082182 0.52279872 -0.05738824 +H 13.79028712 18.23196454 20.74351459 -0.19101481 0.34573457 0.36067207 +H 12.50000018 16.76116080 19.31684124 -0.62958726 -0.56279410 -0.07311715 +H 15.74282208 19.64610883 19.81606209 0.12997221 0.68346453 1.40913650 +H 20.43169892 17.14204172 15.04980943 -0.36291883 0.21934682 0.15189105 +H 13.40321500 16.41300655 17.03029480 0.32109481 1.21555714 -0.01845217 +H 16.28525954 19.51341419 17.68215192 2.92856845 1.92711545 -1.53873080 +H 21.98546997 16.16395393 12.49999995 0.83618106 0.14085887 0.31278407 +H 22.50482392 14.72274454 13.34539582 0.11429216 -0.89182590 -0.27406265 +H 17.08669748 12.49999992 14.24934582 0.94814402 -0.49594041 0.58651342 +H 16.26833935 13.18255021 12.88293366 0.17389946 0.67477176 1.33020154 +H 15.44158090 13.05755746 14.47210230 -0.57230237 -0.23328958 0.18865105 +H 15.68889923 18.54840633 15.17029789 0.13627698 0.64592406 -0.34542619 +H 14.26854625 17.41550834 15.19730392 0.61731152 -0.45646679 -0.50385504 +H 26.06894208 16.05920069 15.99771234 0.31200837 0.17026890 -0.35558820 +H 25.64365392 17.50462411 16.89353031 0.19479274 -0.03062386 0.62694715 +H 24.47988700 16.17766681 16.57173775 -0.05819034 0.97781680 -0.52260689 +H 23.77645622 17.74307623 13.15554311 -0.17143373 0.13560308 -0.09049927 +H 24.70374885 16.26834327 13.55539278 -0.39068774 -0.20635868 -0.75276715 +H 25.90409417 17.97268817 14.37966871 -0.38130553 -0.05210303 0.14232122 +H 24.47727704 18.53949221 15.33604340 0.24001583 0.75714399 0.02132087 +C 17.58142246 17.02675581 15.37699941 1.06729612 2.23737600 -0.27302883 +C 15.85965281 15.36258551 15.19967917 2.60173276 0.99140166 -0.62116785 +C 19.96595811 14.42837619 13.23200253 0.20763921 -2.72079712 -1.29550842 +C 18.03628952 14.94165729 14.24490316 0.27777278 1.13205464 -0.05414038 +C 14.02017884 18.24571407 19.68271271 -0.50005252 -0.16509165 1.60134492 +C 13.27188698 17.34606921 18.87456088 2.62937250 2.62143097 1.35333437 +C 15.10415202 19.01395721 19.26098416 -0.47475756 -1.41601853 -1.86496527 +C 19.86254128 16.33928748 14.58279589 1.12824296 0.87701930 -0.72767144 +C 13.80622265 17.29543298 17.62677986 -1.63213713 -3.45476318 -2.43875381 +C 15.54744455 18.88019628 17.92990253 -3.13807469 -1.63680623 1.20111239 +C 18.50571327 16.15998999 14.71692882 0.13396351 -1.90233135 0.55315840 +C 20.59531300 15.50562026 13.71609259 -0.23419971 1.78204983 3.29011697 +C 14.87700217 17.99343655 17.08618047 0.06105338 0.81148591 0.45007618 +C 22.01116036 15.66798833 13.51274168 2.88435880 1.23314140 -2.11810203 +C 16.39590921 13.27571060 14.02497105 -1.68639462 -0.19751581 -1.62272435 +C 15.22957822 17.70160550 15.64934491 -0.07490087 -0.00664312 1.62406881 +C 25.28647659 16.82194684 16.12997200 0.57576377 -1.46724432 1.10287030 +C 24.03168195 17.05264918 13.97018308 0.54809758 -2.14203182 -2.32893619 +C 24.99178904 17.66662378 14.93008690 -1.63556335 0.68297956 0.99025017 +N 18.72900894 14.11693923 13.51886414 -0.37973741 -1.48906671 -0.94670605 +N 16.77749644 14.58376148 14.51786965 -0.64985681 -1.05558199 -0.06079109 +N 16.26646760 16.65059297 15.64613059 0.63130241 -1.12037428 -1.62068992 +O 18.02897994 18.17940243 15.48364028 -1.14452701 0.93706970 0.95757741 +O 14.75122846 14.97744073 15.30288931 -4.46503424 -0.98719312 0.85598622 +O 22.86151875 16.36126224 14.44391080 -1.10729867 0.96844790 1.39534433 +32 +Lattice="30.65053484 0.0 0.0 0.0 30.27787109 0.0 0.0 0.0 34.63497381" Properties=species:S:1:pos:R:3:forces:R:3 energy=-184.99152444 stress="-4.051011552496123e-05 3.490714399020146e-05 -9.331374460160892e-05 3.490714399020146e-05 4.3501302599958656e-05 -6.511654123869738e-05 -9.331374460160892e-05 -6.511654123869738e-05 -0.00011922116920207153" free_energy=-184.99152444 dataset=SPICE index=61 pbc="T T T" +Si 15.82155996 15.65096432 19.98874424 0.62969180 -0.47228468 2.09018304 +H 14.17756856 14.53145699 12.49999999 0.09260980 0.12665578 0.30584955 +H 12.50000012 15.54875743 14.26405965 0.20746106 0.19484926 0.20903847 +H 17.17642731 14.54439412 15.42405350 0.30997350 0.11331660 0.17693198 +H 16.61335707 15.75211451 14.21197211 -0.35158225 -0.49001680 0.54500859 +H 15.29188408 12.97323815 16.41048665 -0.03127831 0.05819488 0.02370671 +H 13.94460396 12.49999987 15.35946516 -0.45936027 0.09662658 -0.17239795 +H 15.98064267 13.10846790 13.79434186 0.06089960 0.06459277 0.03890220 +H 15.18120439 16.61804255 16.02851830 -0.19668841 0.75458222 -0.13784599 +H 13.28182538 14.81896688 16.71738507 0.57959174 0.13373485 -0.68525545 +H 14.60435029 13.77988363 21.13423677 -0.32243458 0.00620159 0.02212013 +H 15.69636908 13.13410478 19.88585516 0.02549323 -0.18630665 -0.06013510 +H 16.31578482 13.63775294 21.46243086 0.31301914 0.00976711 0.18290048 +H 17.61164560 17.31371933 19.37572910 -0.16054678 -0.09473402 0.01861887 +H 17.97491819 16.41438905 20.83994271 0.51310259 -0.05904175 0.54192829 +H 18.15053472 15.61469839 19.20394240 0.06635533 0.39342745 0.54073960 +H 13.92104382 16.52622975 21.41457883 0.02405088 -0.00000353 0.01230001 +H 15.53015582 16.67934555 22.13497382 0.36712427 0.14439180 0.69666543 +H 15.02210604 17.77787122 20.82340070 0.02847654 0.84626804 0.08071304 +C 15.87773044 15.25221717 17.48662819 -0.16802358 -0.36423102 -1.78150504 +C 14.27522699 14.53679801 13.59469237 1.02289311 -1.03470581 -0.79413018 +C 13.45148621 15.05674081 14.48593268 -0.94031026 0.49273642 0.44497950 +C 16.29345345 14.99354847 14.97544989 -0.38152755 0.21136461 -0.17640126 +C 14.62794875 13.31115463 15.60092842 0.62964249 1.25750030 0.00658961 +C 15.42108957 13.85149231 14.37884930 -0.39260264 -0.11896598 -1.01216322 +C 15.34621185 15.55685616 16.09176072 0.25661092 -0.46057087 -0.14849602 +C 14.00782743 14.76171687 15.85762761 -0.68394564 -1.28839447 1.20058642 +C 15.59226208 13.87381164 20.68339090 0.23488133 0.64458678 -0.66650678 +C 17.57278471 16.31564716 19.84382147 -0.14959836 -0.48298544 -0.79234342 +C 14.97293431 16.77806413 21.22023645 -0.74179291 -0.62756479 -1.00472166 +O 16.85614210 14.53083902 17.63958316 -0.02526390 0.00225052 0.83845482 +O 15.13178561 15.78363771 18.47041280 -0.35692186 0.12875825 -0.54431464 +34 +Lattice="33.46640884 0.0 0.0 0.0 31.26183304 0.0 0.0 0.0 36.62725526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-215.22781786 stress="-0.0002842560077880772 -7.197276411537062e-05 9.397479531614946e-05 -7.197276411537062e-05 -3.7061731664983737e-05 -1.1112776062797484e-05 9.397479531614946e-05 -1.1112776062797484e-05 0.00018926368420517153" free_energy=-215.22781786 dataset=SPICE index=62 pbc="T T T" +H 20.96640896 14.80948122 22.08856185 -0.07376008 0.11746809 0.29992641 +H 12.49999988 15.21885711 15.22972701 -1.13004440 -0.03799479 0.13007099 +H 16.60079625 15.86487726 14.44228974 0.06343279 0.10538054 0.00266274 +H 12.94353120 15.25213408 17.72264687 -0.12548283 -0.18155743 -0.04516032 +H 17.08506857 15.79239514 16.88546795 0.68100658 0.03838052 -0.06148958 +H 17.77271291 13.54825946 20.66184235 -0.97339768 -0.65798061 -1.16188374 +H 19.07617398 12.49999986 21.20298331 -0.18952258 -0.06341516 -0.49459082 +H 20.19511767 16.54491873 23.03737845 -0.19337711 -0.24453286 -0.07879324 +H 19.69033513 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Properties=species:S:1:pos:R:3:forces:R:3 energy=-232.6214484 stress="-0.0005117624045659773 -6.152757986867762e-05 -9.386854610629955e-05 -6.152757986867762e-05 -0.000210540071313466 -2.7703225364652635e-05 -9.386854610629955e-05 -2.7703225364652635e-05 -0.00022674208653638094" free_energy=-232.6214484 dataset=SPICE index=63 pbc="T T T" +H 18.59360848 13.51993968 13.25975876 0.21458726 -0.34410663 0.17495216 +H 18.76096234 17.74739543 13.58148460 -1.16598086 0.68026607 0.07281933 +H 15.33984144 14.77396715 13.96989599 -1.07731631 0.16961093 -0.39176638 +H 16.65030370 21.23886714 14.18907507 0.38217136 0.74412309 -0.08162684 +H 12.88452493 20.42539438 12.58556662 -0.80682565 0.88928424 -0.57414507 +H 12.50000002 18.70396653 12.50000012 0.20504611 0.87862477 0.13034028 +H 13.57641779 16.54191549 12.60590807 1.14634260 -0.46312478 1.39002413 +H 17.80751151 15.54467050 13.56292312 0.44386561 0.31765643 -1.32294714 +H 21.02681962 12.49999990 17.27303660 1.04189117 0.85110858 -0.17033386 +H 21.06255814 13.77797993 18.45592278 -0.34335714 -0.02068446 1.24061288 +H 22.66325048 13.07084297 18.05240985 -1.01027440 0.27024701 -0.59157664 +H 17.70476625 16.78443587 15.89866575 -0.00093985 0.27447468 0.33426706 +H 16.70125596 15.37490090 16.04150412 -1.03906937 -1.25095714 1.38483033 +H 21.20553086 14.31825829 13.67740772 -0.85013958 1.02338205 0.12996797 +H 19.97731368 15.25997451 12.69746640 0.30226214 0.18071955 -0.23116850 +H 19.59780692 17.40434369 15.38286826 -0.23613887 0.95022050 1.54961779 +H 21.17422009 16.89142350 14.82758184 0.21204710 0.26730718 -0.67301763 +H 19.44204497 14.06440773 16.32897351 -1.07232682 -3.58899060 0.48322116 +H 19.45911427 15.60440212 16.92404974 0.01438485 0.49837792 0.14703887 +C 15.25380330 15.86376224 13.91735667 -1.03955963 -0.09119115 -1.58664557 +C 16.25846273 16.60611718 14.36757311 -0.63650012 3.47578875 2.54061215 +C 16.06222014 20.37144188 13.98176419 -0.75553660 -1.66373574 -0.23104685 +C 15.83893245 18.06206569 14.18722731 2.52522357 -1.30340104 0.87477454 +C 14.24457757 19.31800885 13.29486928 -0.26213707 -0.20428832 -1.11772100 +C 14.59520617 18.03363193 13.62200807 2.83112166 -0.84102221 0.83466970 +C 21.64505285 13.37664464 17.65600626 0.23314017 -0.60441891 -0.06959438 +C 17.17789698 15.99656618 15.35408668 1.37917690 2.01755791 -1.58783552 +C 20.10205391 14.59199555 13.56628772 3.37294330 1.87062536 0.12172806 +C 20.10144875 16.88864139 14.60938128 -1.35261487 -1.43610220 -0.14949629 +C 19.91953378 14.94230823 16.18949170 1.39706979 3.04451182 -1.30941590 +C 19.54932664 15.43342164 14.72842507 0.50959069 -0.78404869 0.34929421 +S 21.76688121 14.85826168 16.58361446 -1.04393530 -0.76707892 -0.70048632 +N 16.54870090 19.20096602 14.37365564 1.40195299 -0.37331180 1.08360011 +N 14.87518335 20.47065676 13.33509836 2.69130963 1.06656585 2.18014631 +N 13.17006178 19.47671783 12.62860619 -5.90487870 -1.19096619 -2.84204616 +N 14.28923701 16.71862483 13.37014975 -3.25855748 -0.73569199 -1.73603181 +N 18.07803330 15.29006216 14.48291272 2.07196825 -1.02680279 1.67299916 +O 19.56635901 13.39077414 13.31284105 -2.30722928 -2.88235450 -0.30735212 +O 19.65458818 17.47834922 13.40965942 1.78722276 0.10182537 -1.02126223 +63 +Lattice="33.61404736 0.0 0.0 0.0 41.3625662 0.0 0.0 0.0 38.53054703" Properties=species:S:1:pos:R:3:forces:R:3 energy=-385.43825075 stress="-6.470483881373586e-05 5.642419120737179e-05 4.40091804390409e-05 5.642419120737179e-05 -8.493996743757753e-05 3.813724355151944e-05 4.40091804390409e-05 3.813724355151944e-05 -5.5658819909301234e-05" free_energy=-385.43825075 dataset=SPICE index=64 pbc="T T T" +H 12.79071343 19.53614887 15.95341425 -0.16227348 0.47537485 0.06211692 +H 14.29250235 17.33714734 22.12978041 0.09435138 -0.22778965 0.18868222 +H 13.62689143 19.67609663 22.61878430 0.03782333 0.15804742 0.20560750 +H 18.36828357 25.32776559 24.82710057 0.21450286 0.02242041 0.01247587 +H 14.62874097 27.44984227 25.01957837 -0.13897099 0.13902913 -0.02199246 +H 14.22892944 16.47627652 19.79941440 0.15218179 -0.51930804 -0.01701270 +H 12.88366098 21.17299053 20.77092322 -0.06394475 0.34133166 0.15352918 +H 17.17829823 23.24834116 24.31363942 -0.03970872 -0.09928566 0.01893002 +H 13.41516025 25.34843322 24.51688805 -0.04665252 -0.00136108 0.01368714 +H 12.49999999 21.17690302 17.91550992 -0.02383674 0.07739892 0.01744621 +H 15.48105069 14.78399620 17.89675248 0.00227908 0.02528942 0.32676804 +H 16.18813428 18.60822809 15.89596906 0.21821767 0.24521138 0.15185665 +H 12.61909456 21.75858355 24.94087858 -0.47803982 -0.36473213 -0.04891938 +H 13.79820408 22.18865455 26.03054711 0.03933871 -0.26223462 0.64550866 +H 13.91888826 16.61916143 13.80606718 -0.24929936 -0.45383734 0.07073549 +H 14.13819437 17.79718676 12.49999992 -0.02004299 0.26148437 -0.11934369 +H 15.34370369 16.52253807 12.76284222 0.08037071 -0.25271980 -0.07237486 +H 15.87027312 12.49999996 17.71771991 -0.05330728 0.06636725 0.18422143 +H 15.40272156 12.61505242 16.00469648 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12.96555354 19.32611886 17.00252977 -0.14287855 0.39924625 -0.03967988 +C 13.39864298 18.14181470 17.49098845 0.52093515 -0.68990856 0.98664767 +C 13.96878596 17.98043203 21.32302088 -0.15188591 0.05209850 -0.88855294 +C 13.58745140 19.30481590 21.60407772 -0.18349143 0.04937946 -0.89004560 +C 17.28818793 25.35493293 24.75588726 -0.25734753 -0.28332311 -0.13347098 +C 15.18492102 26.53033546 24.86692613 -0.40093982 -0.24697040 -0.04728429 +C 13.93819012 17.49449385 20.00146512 -0.09883885 0.44044158 0.26706578 +C 13.16893634 20.15174422 20.56403538 0.04602900 -0.17311034 0.09413723 +C 16.61274793 24.16532113 24.47138733 0.04667775 -0.02843952 -0.02543747 +C 14.50141668 25.34503322 24.58708454 -0.06406843 0.18613867 0.05332207 +C 16.58020012 26.55243424 24.94422765 0.74520500 0.12782641 -0.01535391 +C 13.52850144 18.32379924 18.93335135 0.23565216 -0.52179446 0.37543896 +C 13.14429825 19.65955616 19.25324274 0.18027010 -0.68015368 -0.37019839 +C 15.21583720 24.15902988 24.38672685 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15.86008470 19.17132401 13.68810283 0.77382884 1.51376244 -0.64165801 +O 15.83942316 15.01204333 14.80352710 0.28591935 -0.29688013 -0.93144981 +O 13.52116517 22.70638235 22.77948866 0.50927056 0.83310590 0.57137799 +O 15.16281810 21.43078976 24.10342060 0.94373626 1.04391132 -0.17687677 +40 +Lattice="33.20791667 0.0 0.0 0.0 31.37515527 0.0 0.0 0.0 36.3696432" Properties=species:S:1:pos:R:3:forces:R:3 energy=-257.78038913 stress="-0.00012968080254239096 3.8415777137771104e-05 -4.419127646778854e-05 3.8415777137771104e-05 -0.00014037181486751602 -0.00013973832041576625 -4.419127646778854e-05 -0.00013973832041576625 -0.0002006062414264384" free_energy=-257.78038913 dataset=SPICE index=65 pbc="T T T" +H 18.52524519 13.12676633 17.44714813 -0.47951927 -0.74610561 -0.15471768 +H 17.46940015 13.58086052 21.51916248 -0.07614729 -0.40920857 -0.11967632 +H 20.52980389 16.01675761 19.78773688 -0.13620610 -0.27437414 0.01153040 +H 14.06550434 13.31261235 12.50000015 -0.35539397 -0.04671511 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17.03582995 14.01011563 13.94373459 2.18458166 -0.38546679 -0.12682456 +C 19.86419669 15.94856841 16.63561664 -0.13629065 -0.50552528 -1.46734412 +C 18.80306229 17.87888845 23.02872453 -0.21339196 -1.26918148 -0.10331260 +C 19.16859511 15.56942602 22.09846907 -1.14914546 0.39324657 0.11092782 +N 17.91990837 13.13386621 19.50853695 0.11003015 0.32160403 -1.08469778 +N 15.36696676 15.54424589 14.66661689 1.28756018 0.93885697 0.89778567 +N 13.25766166 15.40112247 13.94530322 -1.27436884 0.18760999 -0.53653773 +N 18.63680187 16.92459521 21.92826860 0.85978017 0.51517217 -0.43521098 +O 20.45185793 14.92609383 17.46000080 0.17326710 0.10124075 -0.36942720 +49 +Lattice="35.60070912 0.0 0.0 0.0 32.89943766 0.0 0.0 0.0 34.11850094" Properties=species:S:1:pos:R:3:forces:R:3 energy=-299.82326243 stress="0.00010929488529957708 -1.9666221308526536e-05 6.031523537757517e-05 -1.9666221308526536e-05 -0.0001444536057981155 -0.0001686630715314455 6.031523537757517e-05 -0.0001686630715314455 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1.06386328 0.29433246 2.04475788 +C 14.56211014 13.34666986 16.18004911 1.12156382 -0.76767689 1.18773371 +C 13.53478333 14.43906739 18.16606453 0.33150081 -0.28166860 -1.02904665 +C 19.98309100 14.37487697 19.51500293 -0.75543673 -2.19609782 -1.14127081 +C 18.56168213 15.05971232 19.78249164 1.91077125 0.78547837 -1.49654633 +C 14.43476427 14.71100000 16.84924188 -1.54132902 -0.44013932 -0.69505686 +N 18.93390072 16.62903985 14.21395617 -0.25660883 -2.60623174 0.24049054 +N 18.95683897 18.47118036 15.49415158 -1.65589334 -0.18510251 3.65223922 +N 18.42039823 17.24360529 15.32705759 2.25108701 2.16826211 -4.00759897 +O 19.81078748 16.54048608 17.56193950 -0.16335161 -0.22708103 1.36934519 +38 +Lattice="33.91978907 0.0 0.0 0.0 35.90201485 0.0 0.0 0.0 31.33317113" Properties=species:S:1:pos:R:3:forces:R:3 energy=-226.53542928 stress="-0.00024807869796623114 -2.249614651223851e-05 -0.00012755516298693453 -2.249614651223851e-05 -0.00032384868388662485 0.00012121232296039256 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15.24872733 -0.81613580 0.87683389 0.22725830 +C 20.53079287 15.53015395 17.43552825 -0.82429312 -0.55732146 1.19814760 +C 18.46027671 12.92576543 16.64631461 1.21872546 0.52137276 -1.61119435 +C 18.07796914 14.67400076 18.38749893 3.11889945 -0.04424118 -1.62972446 +C 19.58681735 15.16074161 16.33372643 2.00391423 -0.60944990 0.51014699 +C 18.36174820 14.40951708 16.88204721 -0.09464801 -0.07694594 0.94171008 +S 13.51933706 21.12044412 13.85797508 -1.15890416 2.54874455 2.17597523 +N 13.81772809 22.77644214 13.54857443 1.12795444 -1.78727037 0.99228917 +O 12.49999991 20.71218543 12.90962151 0.51866622 -0.61961938 1.02901791 +O 13.42396174 21.05074287 15.36692420 -0.36469362 0.10019030 -3.74117349 +O 19.06033473 16.36295683 15.81404260 0.00560489 0.94331054 -0.55987709 +O 17.23295867 14.98737365 16.22105673 -0.04885481 0.87792048 -1.10224387 +O 14.92096279 20.49869123 13.33992246 -0.78841429 1.73297100 -0.83572557 +45 +Lattice="32.15111426 0.0 0.0 0.0 34.58062923 0.0 0.0 0.0 31.54849069" Properties=species:S:1:pos:R:3:forces:R:3 energy=-276.15090994 stress="-6.130716097389705e-05 -0.0001758228626874743 -0.00016002404271258232 -0.0001758228626874743 -0.00022860938378760796 -0.0001696250129179266 -0.00016002404271258232 -0.0001696250129179266 0.00024124128075655416" free_energy=-276.15090994 dataset=SPICE index=68 pbc="T T T" +H 12.49999988 13.56681044 13.75625276 -0.89519719 -0.30535979 -0.03298117 +H 13.27370455 20.41005484 16.51282706 -0.46214405 0.47239875 -0.36777226 +H 18.25949680 20.81109677 13.00388404 0.24506443 -0.68523578 0.45554535 +H 18.21988856 19.01489555 12.80431965 -0.34075206 -2.19843833 -1.22663340 +H 18.83863450 18.75042636 15.39248211 -0.02185749 0.68504341 -0.81569084 +H 18.08276405 12.66885904 12.50000007 -0.62621535 -0.70471770 -0.45749510 +H 19.21477424 14.54009712 12.79302119 1.49609937 0.44317424 -0.12519968 +H 15.48273495 12.50000010 12.84711675 0.67959250 0.88617881 0.37246874 +H 18.18316266 16.55456366 13.93597442 -0.41422084 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21.00159350 15.58484083 1.50455275 -0.51385918 -0.25630579 +C 15.60595667 16.86200966 14.64246753 0.06572646 3.43669335 2.10082031 +C 18.40393922 19.79331589 13.44684189 1.35923335 2.62354183 4.16483486 +C 18.78932884 19.70531234 14.80095075 -1.62663250 0.19801888 -2.03830196 +C 17.46083354 13.50385329 12.80695773 -1.28587199 -2.90415044 0.13354272 +C 18.19827722 14.57944953 13.05266116 -1.24950365 3.23520169 1.66544412 +C 16.08051451 13.41536353 13.12215996 -0.09935684 -0.46891298 -1.18364593 +C 17.55528516 15.68671505 13.71261331 2.37607871 -0.32814539 -1.29456964 +C 15.42245322 14.57804866 13.54709290 0.69723449 -0.95308075 -0.25761879 +C 16.20635654 15.68638550 13.91249256 -1.88430350 0.52143993 0.90946134 +C 13.89642405 20.53767465 18.19468057 2.09696067 1.60453022 -0.27500799 +C 17.30194370 20.18285457 17.39624727 0.40280071 0.83924231 -0.16213445 +C 13.84363449 18.10977870 16.00851087 -0.32847729 -1.84848367 -0.56094519 +C 15.97827718 20.48296222 16.67459731 -0.22362076 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3.5562708418220355e-05 9.853445490995397e-06" free_energy=-317.19162267 dataset=SPICE index=69 pbc="T T T" +H 16.35481839 12.50000006 19.51140693 -0.01136377 -0.20361990 0.58146005 +H 17.89853853 16.41622356 19.67591115 -0.04482381 0.62037574 -0.63069721 +H 15.09595076 15.36700312 21.98568656 -0.12773667 0.32855244 -0.37444623 +H 19.37423779 15.96007055 22.35151452 -0.36144836 -0.04940228 0.01800804 +H 15.90006655 12.77001937 17.16151301 0.52434559 0.44496131 0.75758941 +H 17.64974168 16.65320495 17.17381093 -0.15704680 -0.11581211 -0.08456065 +H 14.62094798 17.31336792 23.33168588 1.08128538 -0.07949324 0.19023123 +H 19.83622864 20.28628523 25.37327464 -0.82893486 0.39297069 0.14832335 +H 18.22902916 21.07613906 25.70869816 1.39879547 -1.19845294 -0.21741392 +H 16.19599257 13.69716905 15.25366489 0.27248443 0.66854228 0.72020856 +H 14.34733573 13.82035218 12.63488482 -0.06199645 0.16283565 0.27069283 +H 14.35591819 14.08199727 14.32161410 -0.76052686 -0.03566819 0.02561606 +H 15.11834005 16.14164528 13.05860292 0.68598429 -0.22188542 0.71594249 +H 16.52190233 15.16790904 12.49999996 -1.47249945 -0.27629910 1.15487531 +H 15.85539459 18.67369781 26.57825579 0.63920952 -0.55917690 1.45590211 +H 16.11084572 20.33181582 25.82584110 -0.72616905 -1.24171938 0.17237929 +H 14.47163351 20.70092571 23.73390821 -1.09234184 -0.70352659 0.23549002 +H 12.86508848 19.79307290 23.60394956 -1.17417653 -0.73708316 -1.01002159 +H 12.50000011 19.92209224 25.95277509 0.11952696 -0.02411947 0.54673093 +H 14.10749316 20.91747535 26.20273485 -1.11653627 -0.60205952 -0.45553590 +H 14.04132252 18.04381817 25.34817077 -0.76885555 -2.06284577 0.01848987 +C 20.50326063 18.27516046 23.89224822 0.24853019 0.09939288 0.26110834 +C 16.64399136 15.53314222 14.56659842 0.31861923 0.31957940 0.74708046 +C 19.08743692 18.39491949 23.97876240 -2.10152390 -2.12218217 -0.36693327 +C 18.23914574 19.18377913 24.81251340 2.04360483 -0.28259276 -0.87030633 +C 16.61910282 13.45698651 19.08536680 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13.69630976 20.01140678 24.19517074 3.98054884 0.69175298 0.29866775 +C 13.52552155 20.12197838 25.64646409 0.01837673 1.24430172 1.45403885 +C 14.40008743 18.99607642 25.17414748 0.69640703 3.15929568 -0.28266939 +N 21.67534475 18.09185723 23.83983295 -1.34492623 0.35123874 -0.00722880 +N 18.82159170 20.21332126 25.54389383 -1.93887901 0.57618624 0.49020726 +N 16.63011070 14.57435610 15.62136040 -0.92029749 0.41849002 -1.94105054 +N 14.88708814 14.04864408 13.46715084 1.14246187 -0.31034067 0.08960533 +N 16.91056452 18.76175896 24.74705849 0.41745617 0.70994706 -0.05614023 +O 17.35671920 16.54600239 14.52180028 -0.60302287 -0.57094135 0.52530374 +O 17.46956961 14.52070478 21.14148095 0.13400900 -0.96509337 1.39508853 +16 +Lattice="30.22376787 0.0 0.0 0.0 31.84151692 0.0 0.0 0.0 32.03518721" Properties=species:S:1:pos:R:3:forces:R:3 energy=-83.16764948 stress="-5.136512974387799e-05 2.6484782919134207e-06 -6.303187719065237e-06 2.6484782919134207e-06 -4.0491796695676765e-05 6.410657768100171e-05 -6.303187719065237e-06 6.410657768100171e-05 2.75929191738709e-05" free_energy=-83.16764948 dataset=SPICE index=70 pbc="T T T" +H 15.53317878 16.95792805 14.98586901 0.08285489 -0.07795386 0.03106553 +H 13.85634933 17.13458797 15.59111877 -0.08673096 -0.07054961 0.00820605 +H 14.31779917 17.84279744 14.01161938 0.00087661 -0.19108099 0.11715901 +H 12.71845983 14.14516913 12.87032002 0.01157563 -0.09783601 -0.10459020 +H 12.50000002 12.82211939 14.05822961 -0.34145873 -0.11725945 -0.14014589 +H 13.32308963 12.50000010 12.49999999 0.33740766 0.13734639 0.23836432 +H 15.16834888 14.83448893 15.35413911 0.09621078 -0.45815747 0.09866031 +H 13.40398959 14.57724896 15.48413886 -0.37607110 0.08504214 -0.03670106 +H 17.03138818 18.92896730 18.15362781 0.09290026 0.20872692 0.53497544 +H 17.72376785 18.73775708 19.53518722 -0.34430414 0.32521048 -0.32279564 +C 14.47153931 16.98511784 14.68789916 -0.13839060 0.45847041 -0.47810903 +C 13.18417968 13.24363930 13.30268965 -1.03686710 -0.15201032 -0.05195594 +C 14.23694938 14.71437891 14.76803934 1.10227916 -1.93906483 0.58217073 +O 14.11626950 15.80387844 13.96531956 -0.44717975 1.94308699 -0.67240660 +O 14.38821934 13.55417943 13.95855950 0.79298891 0.48157746 0.40825796 +O 17.12314844 19.34151682 19.04224738 0.25390847 -0.53554825 -0.21215499 +22 +Lattice="31.59964719 0.0 0.0 0.0 30.62670732 0.0 0.0 0.0 29.70099806" Properties=species:S:1:pos:R:3:forces:R:3 energy=-121.50137618 stress="-1.861154982096216e-05 -2.370157541122947e-05 -1.901244819362677e-06 -2.370157541122947e-05 -2.5519015487558912e-05 -6.514762395414428e-07 -1.901244819362677e-06 -6.514762395414428e-07 -4.144885098051233e-05" free_energy=-121.50137618 dataset=SPICE index=71 pbc="T T T" +H 15.16154896 14.64298894 12.50000006 -0.03045853 0.10541937 0.51771258 +H 15.79751872 15.48299867 13.92460932 0.07100867 0.03201659 -0.10858673 +H 12.50000010 12.93799984 14.34132918 0.17752743 0.10428672 -0.16907068 +H 13.75655944 12.49999995 13.14194971 -0.06698401 0.10599050 -0.01215573 +H 12.65441999 13.87575929 12.82274982 0.08927049 -0.08441816 0.03667845 +H 18.34241747 17.21711836 13.55161944 -0.05176825 -0.01973506 0.17122151 +H 19.09964709 16.47940827 14.99789914 -0.08536384 0.01209302 0.03323985 +H 18.40212785 18.12670737 15.09382891 -0.05549299 0.01608520 0.04908832 +H 16.33378843 13.96272934 16.78097866 -0.00174338 0.05627437 -0.05114030 +H 17.60995756 14.08372934 15.52955889 0.00491263 0.02744749 0.01206837 +H 18.03734785 13.60108949 17.20099800 -0.04342205 0.18429940 -0.08323600 +H 16.93979825 17.47417812 16.83121820 0.24109836 -0.02993645 -0.12683060 +H 15.71887889 16.22163828 16.46163858 0.12838296 -0.16724017 -0.17454659 +C 14.17723922 14.27490921 14.31225933 0.20958686 -0.05104653 -1.07385850 +C 13.21709974 13.34213976 13.60712942 -0.40173138 -0.30463485 0.10372437 +C 18.27650756 17.12530838 14.64881915 0.51948979 0.12542035 -0.54552400 +C 17.38242778 14.25033924 16.59589808 0.01974527 -0.75093293 0.15299396 +C 16.78386821 16.49640854 16.33613850 -0.87708946 0.31663706 0.96297029 +N 15.12050892 14.84268916 13.50247973 -0.00772364 -0.08802868 -0.36608666 +O 14.12511940 14.51133912 15.51121882 -0.14224238 0.14337734 0.99894702 +O 17.00156797 16.58070825 14.95575907 -0.00247544 0.11277580 -0.44932000 +O 17.62703780 15.59171888 16.99231819 0.30547289 0.15384962 0.12171108 +50 +Lattice="35.38793129 0.0 0.0 0.0 33.98124156 0.0 0.0 0.0 35.54971601" Properties=species:S:1:pos:R:3:forces:R:3 energy=-329.82879904 stress="-4.450961839924509e-05 0.0001628214371707302 -8.13673900290132e-05 0.0001628214371707302 -1.8353219999750979e-06 9.220431635448315e-06 -8.13673900290132e-05 9.220431635448315e-06 -0.00017118345533156842" free_energy=-329.82879904 dataset=SPICE index=72 pbc="T T T" +H 18.56098836 17.57590213 21.25273862 -0.29148170 -1.43238811 -0.76343707 +H 22.88793124 21.02065433 15.41369137 0.07087597 0.87621164 -0.80784737 +H 21.82189812 21.48124151 13.08583447 -0.63076959 0.25677471 0.45427009 +H 22.24129748 19.15317170 16.66812140 -0.42788565 0.40771011 -0.27267095 +H 19.57449022 20.22569105 12.50000003 0.01519450 0.43938007 -1.05194639 +H 14.78348311 18.78548243 18.18600007 -0.57836712 -0.23924740 -0.05875391 +H 13.73149688 15.48465031 21.00916406 -0.21014791 0.99055959 -0.59996788 +H 15.40028095 16.97652332 16.54757338 0.95183211 0.24352583 -1.23156916 +H 14.75700126 13.92832916 19.52671886 0.36726127 0.67246569 -0.22355730 +H 20.17286263 16.22559973 17.11545877 0.61782268 0.92978595 0.12764369 +H 12.50000005 18.58790292 20.09855026 0.88552467 0.15389666 1.16075090 +H 13.08381422 17.66431283 21.58314337 0.08501007 0.12255239 -0.75129938 +H 14.06632581 19.00421051 21.02839432 -0.02156019 0.19761544 -0.44579873 +H 16.13644936 14.65837196 16.19672684 -0.37647401 0.53742695 -0.66228119 +H 15.50267593 13.60249391 17.37889389 0.90792731 -1.61309216 0.28039661 +H 17.62723498 13.98105037 21.88037810 0.97125525 0.33690249 0.11787195 +H 19.23557894 14.03805119 22.77286403 -0.32391633 -0.14528901 0.64597677 +H 19.35396325 12.50000005 20.76681951 0.10488604 0.42355082 0.33224468 +H 20.57915713 13.89782080 20.93447624 -0.66915444 -0.57489074 -0.45782956 +C 19.96564824 15.00052500 18.72275990 -1.40500161 -1.52929096 1.80004782 +C 17.91029348 13.76763153 18.78354778 -0.48634754 -1.57604117 0.51828270 +C 18.71274137 15.92249657 21.95359417 0.16203512 -4.09575296 2.97909576 +C 18.74250828 17.25159026 15.62861180 1.87773093 0.70784521 1.65702455 +C 18.30945732 15.52700215 17.17495761 0.95459954 -0.28662747 -1.90295978 +C 21.95549110 20.60805545 15.03323333 0.24016200 -1.48239521 0.86494872 +C 21.27472214 20.87480582 13.83578559 0.14231749 -0.52328580 -1.87826993 +C 21.60871096 19.51871437 15.83581759 -0.93858402 -0.40616580 -0.07522265 +C 20.17816551 20.07671185 13.36195693 0.53009123 -0.29242864 3.37853723 +C 14.63897013 17.71606490 18.40012632 -0.47769641 -1.02635302 1.36042516 +C 14.08903212 15.91822988 20.04112432 0.06511201 -0.40721315 0.27832781 +C 15.20175926 16.73122463 17.54919765 -1.54579848 1.89303039 2.32530502 +C 14.75305798 15.00566670 19.25163018 -0.08432874 -0.19915244 -0.31330875 +C 20.42396230 18.81227800 15.50237831 -0.32600803 -0.69556676 0.03272270 +C 19.70703678 19.10280844 14.31076143 0.23925526 1.10389394 -1.07404697 +C 14.03548416 17.27014945 19.64349292 1.25047038 0.32086726 0.31339941 +C 15.31481556 15.47072514 18.05825501 0.23673753 -1.54899366 -0.86794785 +C 13.42326800 18.19430228 20.65633384 -1.58215481 0.40532475 -0.46996109 +C 16.09938440 14.48364721 17.25967721 -0.80669256 0.49760093 -0.77033611 +C 18.70984310 14.31910188 21.86721795 -0.78521735 0.84563116 -0.50392695 +C 19.50590240 13.59773008 20.77961883 0.37613156 0.92211095 -1.30608766 +S 18.27267935 18.10423024 14.18756638 0.24126970 0.12301473 -0.36752104 +N 19.87195126 17.76389655 16.20857769 -0.65566432 -0.74696827 -0.47257486 +N 18.00303605 16.25229437 16.15476822 -1.87093516 0.77898862 -1.27158967 +N 19.60140133 15.53753362 17.59701131 -3.16003150 -0.60029444 -2.33682150 +N 17.48986611 14.52869784 17.63339360 1.35833906 -1.08390420 2.29092496 +N 19.16919685 14.05804337 19.38126009 -1.63674886 0.06294624 -1.20548076 +O 20.94925650 15.42727129 19.18827668 5.89433927 1.26057964 3.41235449 +O 17.18969116 12.84248849 19.19913391 0.65730376 1.08761458 -0.13705055 +O 18.80082228 16.43488408 23.04971598 0.42369442 0.46089532 1.31541535 +O 18.48665035 16.60599152 20.91659580 -0.33621284 3.44663928 -3.36590137 +20 +Lattice="29.6768955 0.0 0.0 0.0 32.33417426 0.0 0.0 0.0 27.92027008" Properties=species:S:1:pos:R:3:forces:R:3 energy=-117.94133507 stress="-0.0001322684136373088 7.814954255010935e-05 -2.1897504647447668e-05 7.814954255010935e-05 -1.5041244321719664e-05 -2.398744277070405e-05 -2.1897504647447668e-05 -2.398744277070405e-05 -5.5375655123278154e-05" free_energy=-117.94133507 dataset=SPICE index=73 pbc="T T T" +H 12.50000009 16.87932266 13.52642575 0.99151426 -0.18110805 0.22804220 +H 17.17689541 18.85044205 13.19643580 0.52851962 0.22484757 -0.78164264 +H 17.09029764 18.72899942 14.95003286 0.57542031 0.17735777 0.36229616 +H 15.96897128 19.83417438 14.14853767 0.26970251 0.64383859 -0.26035147 +H 16.36668560 14.26293957 12.76534432 -0.06106133 -0.67661174 0.09480747 +H 15.14690080 12.98761184 12.50000012 -0.44963606 0.24899961 0.09863773 +H 16.59353549 12.49999988 13.20999416 0.62779513 0.19014280 0.10802314 +H 13.59589275 14.48481377 15.42026996 0.13638177 0.28234247 -0.56039299 +H 13.44493737 14.07262838 13.74149224 -1.09474701 -0.43313435 -1.40325596 +H 16.13705231 14.34257800 15.14024612 -0.87191186 -1.25996374 -0.59665006 +H 15.10985720 12.81581487 15.21713156 0.39359095 -0.08904830 -0.30660647 +C 15.44795747 17.90934718 14.00398103 0.06298867 -0.48879124 -0.31096470 +C 13.59890852 16.93740550 13.73050310 -2.62762882 0.67698839 -0.17179963 +C 14.44793512 15.97596500 14.10187062 -0.88705633 -1.97006358 -0.35865965 +C 16.52587039 18.91149964 14.04287927 -0.62895389 -0.80072532 1.11646063 +C 15.90253599 13.34854335 13.21079687 0.81961966 -0.34813066 -0.97721653 +C 14.10901281 14.51875139 14.41866684 1.83994091 1.41070575 2.61077636 +C 15.38155274 13.67036765 14.57138346 -0.01030264 1.25023318 1.11855465 +N 14.20848323 18.16323899 13.73203258 0.23745228 0.45415137 -0.38037086 +O 15.69289899 16.53809559 14.22455591 0.14837188 0.68796949 0.37031262 +46 +Lattice="30.74078363 0.0 0.0 0.0 37.81684321 0.0 0.0 0.0 39.6525743" Properties=species:S:1:pos:R:3:forces:R:3 energy=-298.85341469 stress="3.535601460200761e-05 2.5209767434898774e-06 -6.453269175053488e-05 2.5209767434898774e-06 8.219679296920622e-05 0.00013284496680130312 -6.453269175053488e-05 0.00013284496680130312 2.2618885789199005e-05" free_energy=-298.85341469 dataset=SPICE index=74 pbc="T T T" +H 12.93967993 20.84956849 25.80209941 0.32537212 0.08635217 -0.20128885 +H 13.02808367 23.58206231 25.59861311 0.25279040 -0.32921468 -0.48059278 +H 14.79443526 16.78580644 21.72759280 -0.05397937 -0.23740469 0.34698343 +H 15.34974415 17.88801048 19.91096245 0.01720716 -0.74298672 0.14249114 +H 14.72167060 20.70331411 21.06928195 0.02270497 -0.23413416 -0.11205221 +H 12.94962765 12.50000015 25.77426212 -0.16832044 0.10258862 0.08890207 +H 12.50000004 14.56021980 27.15257450 0.16747623 0.06949187 -0.25971131 +H 13.82562532 12.65124068 23.48126596 0.04046601 0.69709796 0.27937866 +H 12.90248297 16.79552461 26.14610413 0.20317701 -0.10079932 -0.21498390 +H 14.44560422 14.97329393 22.57437630 -0.02629951 -0.37377427 0.06772667 +H 18.09416573 17.63539813 13.99638486 0.14104818 0.00011225 0.33267710 +H 14.96414437 24.60694452 22.57940702 0.03385862 0.48531479 -0.21790673 +H 13.21512074 24.71512565 22.27884368 -0.73442227 0.52758952 -1.15570554 +H 13.83912114 25.31684306 23.81316713 0.10094986 -0.34971902 -0.05526766 +H 17.54224232 20.03017733 17.10955645 -0.06185115 0.08399092 -0.03946118 +H 16.12986716 20.04363256 16.00946953 0.14735710 0.14143494 0.01197479 +H 18.24078359 20.47008857 13.84191310 0.13436677 0.16344426 -0.29850830 +H 16.53058311 19.96961366 13.66082416 -0.02292590 0.35800109 -0.10984956 +H 17.69139629 19.33895578 12.49999980 0.26126960 0.19467125 0.43410274 +C 15.55980361 19.59713136 18.64133301 -1.41092794 1.08551753 2.11732375 +C 17.48320311 18.33994899 15.74889858 -0.56936296 -0.35920995 -0.19346007 +C 13.99646200 19.49450402 23.51936297 1.18469286 0.09890483 -2.48087827 +C 13.34035377 21.43449635 24.97043822 -0.34794142 0.96244680 0.17174024 +C 13.36859840 22.85785426 24.83565475 -0.65660810 0.24414621 0.47604628 +C 13.80102347 20.95628421 23.77799569 -0.11301013 -2.13265842 1.15785178 +C 14.51127821 18.89280022 22.27442678 -0.26409778 1.22773859 0.24876502 +C 14.53928460 17.53050479 22.47200168 -0.87339165 0.29935166 0.77946072 +C 13.78934505 23.16859639 23.55597974 -0.34821607 0.50515097 2.54654852 +C 15.22519233 18.95338016 19.90605941 -0.25969235 0.19769063 1.25449720 +C 14.81760182 19.61154525 21.06847541 0.73123513 -0.88967146 -1.93684587 +C 13.13359464 13.49924481 25.37187771 0.64123115 -0.82430593 -0.27755497 +C 12.93922528 14.63674974 26.14815021 -0.38603508 0.51471246 -0.57660394 +C 13.68733391 13.57876342 24.07761491 -0.17883340 0.55235179 0.22802761 +C 13.17019585 15.89877797 25.57358559 0.31257642 0.36830289 0.31143375 +C 14.01546903 14.85137545 23.57223690 0.23264974 -0.03265115 -0.61072452 +C 13.77554551 16.03391003 24.29441734 -1.08847335 -0.59989890 1.54678445 +C 13.96088631 24.56494702 23.01784395 0.92650784 -1.51985817 0.27121534 +C 16.77221981 19.40274863 16.63378424 -0.05851248 0.49579502 -0.90371566 +C 17.57674393 19.64795304 13.55815730 -0.70874263 -0.39455347 0.22869319 +N 13.77344315 18.50056014 24.37140916 -1.11442557 -0.16952206 1.51118016 +N 13.99974635 17.31083432 23.74305345 1.36733381 0.52250021 -1.80091132 +N 17.76890180 18.49123564 14.43420004 -0.19838577 1.79854262 -1.50179271 +O 15.37734046 20.79529640 18.55365404 0.47272654 1.83449487 -1.00197593 +O 17.78092329 17.23597625 16.14969769 0.20070575 -1.94962988 2.34510713 +O 14.10428100 22.00028511 22.92998772 0.31248330 -0.49881944 -1.23410360 +O 15.95113225 18.80850194 17.65689283 1.41426876 -1.87892501 -1.23501686 +36 +Lattice="31.06082168 0.0 0.0 0.0 32.40420325 0.0 0.0 0.0 32.02200593" Properties=species:S:1:pos:R:3:forces:R:3 energy=-216.04762727 stress="-8.716705024085694e-05 -2.9054218739477442e-05 1.1717372327294418e-06 -2.9054218739477442e-05 -3.5943777516392034e-05 -3.3290462054906053e-06 1.1717372327294418e-06 -3.3290462054906053e-06 -0.0001079983740579121" free_energy=-216.04762727 dataset=SPICE index=75 pbc="T T T" +H 18.56082170 14.36899617 13.61766127 0.46408299 -0.29676218 -0.14536095 +H 17.39417196 16.13523620 12.55175725 -0.22158432 0.31930520 0.07680360 +H 17.93766645 13.59845792 16.00209412 0.10221218 0.13330501 -0.33356984 +H 13.55685127 16.80311308 14.02861889 0.27220956 1.16548665 -0.09665918 +H 16.91351972 19.02493611 13.00812079 0.38408874 -0.04917261 -0.02585190 +H 15.44990057 19.90420310 13.40411580 0.31112995 -0.48682900 0.29404698 +H 16.47573204 19.20457789 14.69869217 0.28557079 0.16511683 0.87749771 +H 17.45453867 13.65765230 18.32997675 0.33392849 -0.13869236 -0.06944972 +H 17.49372717 15.38906461 18.62274915 0.51962909 0.71770904 0.31022830 +H 16.37671480 14.29586799 19.52200585 -0.11792805 0.28676854 0.15107080 +H 14.33858537 13.44726930 16.46796307 -0.36962138 -0.02723215 -0.49320110 +H 15.64697247 12.50000015 17.20423449 0.01027923 0.29054857 -0.08324157 +H 14.40533632 13.24884962 18.20464006 -0.30846137 -0.10000948 0.49302479 +H 13.82914317 18.31291078 17.34369417 -0.21930618 -0.14424099 0.72316365 +H 15.30042192 18.69184909 16.47759657 0.34543373 0.18820879 0.05375492 +H 13.53491674 19.50954454 15.14934554 0.03493542 1.13441238 -0.23188485 +H 12.49999998 18.16015056 15.45922858 -0.51304668 -0.17728026 0.00123053 +H 15.27011525 16.51856626 18.51698303 -0.02860546 0.35693393 -0.03938302 +H 13.86312091 15.57202036 17.97998455 -0.18020363 -0.06150510 0.26021461 +H 15.34379432 17.51863158 12.50000008 -0.34973924 -0.15696205 -0.35924281 +C 17.79745200 14.86573446 14.18895627 -0.25471910 -0.10311629 0.33573180 +C 17.10446240 15.90989834 13.58334489 -0.17093972 -0.04302432 0.23039027 +C 17.44512755 14.43172585 15.48293511 0.30758976 -0.23225867 -0.43729977 +C 15.71229928 16.14817066 15.53063797 0.57952453 0.14162940 0.21190385 +C 16.06045879 16.60550382 14.24140576 0.15533683 -0.59294346 0.09859312 +C 16.40299940 15.05954465 16.11430916 -0.06636995 0.45614595 -0.13085999 +C 16.08763173 19.03189459 13.71802528 -0.99891926 1.05122900 -1.16364565 +C 16.84912722 14.53595591 18.56266178 -0.45311037 -0.75497906 -0.37061433 +C 15.00730219 13.39557488 17.31513182 0.46755350 0.05915429 0.10891311 +C 14.39834981 18.07188280 16.45886434 0.14727310 -0.53788926 -0.82967932 +C 13.52369539 18.44524144 15.24766943 0.80542798 -0.96676702 -0.04273035 +C 14.86137596 15.91455742 17.69164048 0.05253877 -0.16702426 0.05942438 +C 15.31587778 17.72955605 13.57084125 -0.09367317 0.07281992 0.43611565 +C 15.81931562 14.71481415 17.44322433 -0.64601973 -0.61030089 0.42445348 +N 14.75847146 16.64887555 16.42551630 -0.22680783 0.18038842 0.05867545 +N 13.89175402 17.79996812 13.98526365 -0.35968918 -1.07217251 -0.35256267 9 -Lattice="4.001358529 0.0003827087 -0.0004388439 0.000990828 5.7117140133 -3.2905112871 -0.0007862845 0.0031659892 6.5865100675" Properties=species:S:1:pos:R:3 material_id=wbm-2-44110 energy=-60.855 dataset=MatBench pbc="T T T" -Sc 2.00332840 3.37504817 -1.94407189 -Sc 2.00258556 2.33913242 1.34813957 -Sc 2.00351928 0.00355326 3.88730284 -As 1.99515231 -0.00243673 -0.00903810 -As 0.00932077 1.90036876 3.29938261 -As 0.01138061 3.81622864 0.00329921 -Pt -0.00499980 0.00320943 1.68671407 -Pt -0.00893084 4.23426347 2.45234072 -Pt -0.00802559 1.47603796 -0.83695035 -6 -Lattice="4.2224174492 0.0020844235 0.0019747902 0.0020843041 4.2226434558 0.0003833241 0.0025337324 0.0005058998 6.0067519217" Properties=species:S:1:pos:R:3 material_id=wbm-4-4537 energy=-36.968 dataset=MatBench pbc="T T T" -Yb -0.00552539 0.00872948 3.00143647 -Sn 2.11458883 2.11262228 4.38372697 -Sn 2.11100845 2.11257694 1.63388317 -B 0.00296033 -0.00257363 -0.01539415 -Ru 2.11593079 -0.00126517 0.00583329 -Ru 0.00159022 2.10776077 0.00417930 -12 -Lattice="4.9738549356 -0.2083580972 0.055278405100000004 1.9389483399 4.5860733046 0.0563614847 -0.081311957 -0.0493631529 7.0395323283" Properties=species:S:1:pos:R:3 material_id=wbm-3-56148 energy=-95.214 dataset=MatBench pbc="T T T" -Eu 1.74838092 4.81377078 3.57525361 -Hf 4.95938470 -0.18650180 0.05649288 -As 2.41685814 1.57054046 5.34579171 -As 4.38179443 2.81017906 1.80566645 -O 4.19273457 1.04242138 1.57728400 -O 1.61315286 1.01251399 6.77478729 -O 1.99094407 0.78684750 3.85080298 -O 5.26818476 2.86105878 3.30251216 -O 5.22527616 3.29862515 0.37323247 -O 2.80331919 3.64543411 1.73555537 -O 4.09529424 0.98536200 5.57324647 -O 2.33427299 3.35453832 5.41664155 -5 -Lattice="3.626004619 0.0013476499000000001 1.5691546445 1.2007003361 4.2168676537 2.1946752784 0.0296716572 -0.0095206874 4.9028531419" Properties=species:S:1:pos:R:3 material_id=wbm-3-16146 energy=-37.273 dataset=MatBench pbc="T T T" -Hf 3.74628832 2.97459937 6.26043518 -Hf 1.11016663 1.23384284 2.40484644 -Zn -0.00066352 -0.00005518 -0.00001627 -Co 2.17177974 1.18099803 4.92605639 -Co 2.68518207 3.02800418 3.74204440 -6 -Lattice="3.5423644374 0.0001125466 0.0004610352 0.0001125596 3.5435653661 -6.29843e-05 0.0013833624 -0.0001889526 10.628330374899999" Properties=species:S:1:pos:R:3 material_id=wbm-5-22780 energy=-22.485 dataset=MatBench pbc="T T T" -Tm 0.00003884 0.00197627 -0.00320727 -Tm 0.00116107 0.00075463 7.03194675 -Tm 0.00287660 0.00200246 3.59171186 -Zn 1.77361133 1.77036331 5.31867585 -Ag 1.76971484 1.76978266 8.82407268 -Ag 1.76977123 1.77016514 1.80822314 -5 -Lattice="4.8760535616 6.452420000000001e-05 -1.7235430272 -2.4381029234 4.2216176212 -1.7239165564999999 0.00020983310000000002 -9.40987e-05 5.1712225508" Properties=species:S:1:pos:R:3 material_id=wbm-1-11731 energy=-7.548 dataset=MatBench pbc="T T T" -Co -0.00025507 -0.00172168 -0.00029926 -Hg 2.43819337 0.00002866 -0.86136121 -Hg 1.21897679 2.11108864 0.86185653 -Hg 0.00017385 0.00068550 2.58539824 -Hg -1.21892847 2.11150693 -0.86183132 -6 -Lattice="4.0782813038 9.04969e-05 2.3553358846 1.3596993986 3.8452970045 2.3551604929 0.000412466 7.68204e-05 4.7095120545" Properties=species:S:1:pos:R:3 material_id=wbm-3-75017 energy=-33.395 dataset=MatBench pbc="T T T" -Ti 1.35772932 0.96152353 2.35426170 -Cd -0.00080392 0.00246981 -0.00075162 -Ni 3.39853428 2.40217708 5.88583415 -Ni 1.36242830 2.40223895 4.71042387 -Ni 2.71969924 0.48167514 4.71053224 -Ni 3.39878651 2.40220252 3.53469978 -8 -Lattice="5.027181198 0.000520795 0.0005590016 0.0005208835 5.0264921446 -0.0010662164 0.0005590788 -0.0010661547 5.0258544078" Properties=species:S:1:pos:R:3 material_id=wbm-2-42991 energy=-45.772 dataset=MatBench pbc="T T T" -Fe 0.00172210 0.00139475 -0.00129560 -Ni 0.00008896 2.51264737 -0.00072009 -Ni 0.00052666 -0.00107981 2.51437975 -Ni 2.51189284 -0.00006214 -0.00017065 -S 3.78122321 1.24350936 3.78195386 -S 1.24584240 3.77900731 3.78018968 -S 3.78391366 3.78378707 1.24223340 -S 1.24544307 1.24566303 1.24679763 -4 -Lattice="4.1902552879 0.0016837759 2.0383688066 0.6481788314 4.5204246645 3.9894597581 -0.3506339384 0.453618793 6.0366856835" Properties=species:S:1:pos:R:3 material_id=wbm-5-6068 energy=-15.399 dataset=MatBench pbc="T T T" -Dy 3.36778805 3.73478638 9.04654197 -Tl 1.12192357 1.24025096 3.01987578 -Pb 4.48652807 4.97693022 12.06571120 -Pb 2.24326495 2.48735054 6.02915872 -3 -Lattice="3.8171894174 -0.0001771777 0.0007352696000000001 0.0002132861 3.2591652749 1.8816151669 0.0007311538000000001 -0.0021121301000000003 3.7668889219" Properties=species:S:1:pos:R:3 material_id=wbm-2-38813 energy=-19.325 dataset=MatBench pbc="T T T" -Tm -0.00011448 0.00130495 0.00073943 -Ni 1.90790008 1.08480930 1.88121361 -P 1.91034825 2.17076171 3.76728632 -8 -Lattice="4.1306051234 0.0037953426 -0.0001782463 -2.0686184396 4.9369947357 0.0061874297 -0.0003549993 0.01040084 8.1523492391" Properties=species:S:1:pos:R:3 material_id=wbm-2-39886 energy=-43.966 dataset=MatBench pbc="T T T" -Gd 2.05817964 4.31806713 2.01350228 -Gd -0.00314647 0.63418094 6.14945048 -Hg -0.00117068 3.57297615 4.50821191 -Hg 2.06482919 1.37876761 3.64943468 -Hg -0.00060452 3.57550692 7.72116393 -Hg 2.06501606 1.37721985 0.43684832 -Pd 2.06486145 2.63698125 6.11379484 -Pd -0.00143794 2.31106383 2.04102724 -4 -Lattice="4.3048563113 -0.0017696682000000001 1.3026074833 1.9546561591 3.8367226081 1.3027244032 0.1134207046 0.06965953030000001 7.4217214724" Properties=species:S:1:pos:R:3 material_id=wbm-3-67709 energy=-17.647 dataset=MatBench pbc="T T T" -Ba 0.00212732 -0.00240037 0.00744278 -Sn 3.18024637 1.95281173 5.00528424 -Se 4.84058066 2.96648604 7.32800131 -Se 1.53644542 0.94002132 2.69985170 -4 -Lattice="3.7819604502 -0.0001274907 -1.5612858264 -0.6436219097 3.7224095327 -1.559159503 0.0309356956 0.0398028983 5.4373270622" Properties=species:S:1:pos:R:3 material_id=wbm-1-59383 energy=-16.25 dataset=MatBench pbc="T T T" -V 0.00025121 -0.00054184 0.00035606 -In 1.56851119 1.86183843 -1.56101334 -In 0.47815374 2.81136309 1.15864327 -In 2.69152737 0.95056626 1.15867307 -8 -Lattice="2.9739031417 0.0024856267 -0.7823707527 0.002717498 3.6061634969 -0.0005445442000000001 0.28312306 -0.0009189261000000001 7.1028785764" Properties=species:S:1:pos:R:3 material_id=wbm-3-33300 energy=-41.531 dataset=MatBench pbc="T T T" -Mg 1.21249982 2.71220440 4.59464889 -Mg 2.04725072 0.90931741 1.72518156 -H 3.20832139 2.00382392 6.13505004 -H 0.04988841 0.19927863 0.18420711 -O 2.32943061 2.71542284 2.79132817 -O 0.93137188 0.91144826 3.52967090 -O 3.01910999 2.70940148 5.42083515 -O 0.24007267 0.90400938 0.89913771 -12 -Lattice="3.7843732457 0.0005002799 0.0005285291000000001 0.0008027097 6.4960618121 -0.4445351373 0.0008206411 0.5058235673 6.9265153819" Properties=species:S:1:pos:R:3 material_id=wbm-3-58376 energy=-80.647 dataset=MatBench pbc="T T T" -Dy 0.94820672 3.40895213 0.96576168 -Dy 0.94733543 6.74223973 1.82007486 -Dy 2.84004770 0.25851002 4.66031086 -Dy 2.84015275 3.59102630 5.51744268 -Co 2.83797111 5.66694308 0.00431784 -Co 0.94644391 4.38663025 3.57134876 -Co 2.83828738 2.61876520 2.91393034 -Co 0.94781175 1.33877301 6.47800622 -P 0.94607217 2.19947384 4.16517642 -P 0.94700872 5.58585670 5.75081404 -P 2.83842248 1.41644657 0.73400904 -P 2.83821945 4.80069026 2.31385315 -12 -Lattice="4.9877006805 -0.00018533500000000001 -0.0005746183 -2.4940672289 4.3197758497 0.0003462322 -0.0009694161 0.00011263460000000001 8.1968049747" Properties=species:S:1:pos:R:3 material_id=wbm-4-5484 energy=-78.392 dataset=MatBench pbc="T T T" -Ca 2.49251564 1.44310849 7.65486216 -Ca -0.00275846 2.88049367 3.55705571 -Ca 2.49266933 1.44184872 4.63907061 -Ca -0.00214356 2.88109519 0.54123616 -Fe -1.18989921 3.57180368 6.14758929 -Fe 2.48903960 2.81817100 2.04966441 -Fe 1.29616591 0.75170018 2.04932504 -Fe 1.19407804 3.57650323 6.14772091 -Fe -0.00211363 1.48877023 6.14722085 -Fe 3.69614066 0.74467040 2.04902033 -Os -0.00105358 -0.00022928 4.09849420 -Os 0.00019471 0.00063660 0.00002578 -4 -Lattice="3.9462575488000002 0.00024208660000000001 -0.0001191834 0.0001537164 3.8339470330000003 9.2359e-06 2.0366500000000002e-05 9.3717e-06 3.8329422679" Properties=species:S:1:pos:R:3 material_id=wbm-4-21547 energy=-31.584 dataset=MatBench pbc="T T T" -Hf -0.00023314 -0.00049383 -0.00065624 -Mn 0.00053807 1.91727761 1.91645809 -Pd 1.97289220 -0.00003875 1.91661820 -Pd 1.97323449 1.91745346 0.00041228 -12 -Lattice="3.8914705455 0.00023586790000000002 0.00014287420000000002 0.00039255860000000003 6.4020196992 0.0005253663 0.00027172810000000003 0.0005985291 7.2678067417" Properties=species:S:1:pos:R:3 material_id=wbm-1-46548 energy=-111.882 dataset=MatBench pbc="T T T" -Zr 2.91844709 3.33887739 4.92602400 -Zr 0.97439629 6.26471110 1.29256188 -Zr 2.91799737 0.13664983 5.97444076 -Zr 0.97388142 3.06506811 2.34119780 -P 0.97280057 4.63669018 6.36075132 -P 0.97359768 1.43683596 4.54162553 -P 2.91840202 1.76565490 0.90764183 -P 2.91898566 4.96940629 2.72664484 -Os 0.97327074 2.22999150 6.83738046 -Os 0.97403846 5.43186769 4.06712556 -Os 2.91906038 0.97090179 3.20246052 -Os 2.91793131 4.17046980 0.43299537 +Lattice="28.61393607 0.0 0.0 0.0 28.14889701 0.0 0.0 0.0 26.77165359" Properties=species:S:1:pos:R:3:forces:R:3 energy=-45.87169557 stress="4.019911984974585e-05 7.893992981675644e-05 2.7425784042497995e-05 7.893992981675644e-05 -5.1727374450526e-05 3.835493490681199e-05 2.7425784042497995e-05 3.835493490681199e-05 -0.00011519382919708624" free_energy=-45.87169557 dataset=SPICE index=76 pbc="T T T" +H 14.67791710 15.64889710 13.83786697 -0.22287741 -0.45124513 -0.97958428 +H 16.11393609 14.65560669 13.96478790 -1.20488888 -0.53447864 -0.04315919 +H 15.19543848 14.32716142 12.49999990 -0.57867788 0.63541546 0.10504001 +H 12.50788798 13.90647784 13.15587355 -0.74914059 1.45967987 -0.36146930 +H 13.29500557 12.49999991 12.81354094 1.03771829 -1.65009343 -1.86835969 +H 12.49999998 12.63369028 14.25178913 -1.30238526 -1.20296956 2.06989080 +C 15.04089661 14.62560081 13.55937993 0.99444297 -0.39103597 1.12263693 +C 13.10609465 13.14986449 13.59987313 1.07484388 1.69731843 -0.11348246 +O 14.25334266 13.62783726 14.27165369 0.95096487 0.43740896 0.06848718 +40 +Lattice="33.64625416 0.0 0.0 0.0 33.2283068 0.0 0.0 0.0 36.47917365" Properties=species:S:1:pos:R:3:forces:R:3 energy=-254.62376825 stress="-6.69640716305227e-05 -3.435918317951279e-05 1.2151912434147536e-05 -3.435918317951279e-05 -8.344010782859129e-05 -1.8334308227099554e-06 1.2151912434147536e-05 -1.8334308227099554e-06 -1.9746200006465607e-05" free_energy=-254.62376825 dataset=SPICE index=77 pbc="T T T" +H 19.32905904 14.55684771 21.76348704 0.05383341 0.09928760 0.13913856 +H 18.11704594 15.04802688 19.51161269 0.10666706 0.15726966 -0.00780020 +H 17.27840632 12.49999990 13.09514164 0.14393001 -0.23164570 -0.14851519 +H 15.64577365 12.91981131 14.75466826 -0.35722072 0.15131883 0.07036469 +H 19.84729884 15.46653906 14.82387144 0.40808014 0.20416608 0.14179121 +H 19.81109849 20.08532787 15.35842266 -0.84351077 0.31812080 -0.99927981 +H 21.01924666 20.72830690 16.43873989 -0.02999145 0.11447805 0.16678904 +H 21.14625420 19.07648757 15.78654479 -0.18542419 -0.15781110 0.25478053 +H 17.56537590 18.62232274 18.69963845 -0.19595190 0.12099039 -0.16978183 +H 13.30497919 16.40282436 16.87129570 -0.44935972 0.60343588 -0.10431831 +H 12.49999996 14.80365527 17.30856900 0.11371298 0.65497077 -0.16192395 +H 13.85289363 15.44056715 18.24782054 0.11915975 -0.04953946 -0.14719075 +H 14.00499657 14.74139041 15.24419797 0.24895207 0.16376257 -0.14368014 +H 14.26019197 13.58347031 16.53288461 0.21064898 -0.83299317 0.09712141 +C 19.60289009 19.42604969 17.36607733 0.75900072 -0.03614700 0.02948419 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-0.06366739 -0.89386762 0.35531086 +C 14.34762984 14.63145755 16.28503051 -0.43632507 0.12112843 0.35996915 +S 19.57896289 18.10542851 20.86315550 0.00139307 -0.67348018 0.28101681 +Br 20.09703244 13.62286280 12.49999997 -0.75090403 0.09520557 0.64014299 +N 19.19296398 17.22834708 16.44633449 0.11439229 -0.99572983 -1.08817839 +N 19.17604563 18.10009404 17.47798777 0.83872664 1.76195596 -0.19006726 +N 20.43159127 16.77272818 23.18495385 -0.22003622 0.18376811 -0.95685288 +O 19.33891369 20.21621151 18.27647457 -0.23737105 -0.05257721 0.14707438 +O 20.21209253 15.86980510 23.97917368 -0.09872185 -1.09018794 1.01908007 +O 21.12086003 17.76744413 23.37662783 0.93100927 1.29225730 0.61166681 +O 17.37914354 16.81904313 17.66106872 -0.92875445 -0.67336329 0.94403603 +O 15.68364352 15.09046108 16.48555069 0.49072458 -0.23827257 -0.64267420 +47 +Lattice="36.73457577 0.0 0.0 0.0 39.75228148 0.0 0.0 0.0 30.47638211" Properties=species:S:1:pos:R:3:forces:R:3 energy=-305.79638271 stress="-4.369013945856225e-05 0.0002838796510292956 3.51958949268922e-05 0.0002838796510292956 0.0003996508447865625 7.578994626657831e-05 3.51958949268922e-05 7.578994626657831e-05 -6.785700065059893e-05" free_energy=-305.79638271 dataset=SPICE index=78 pbc="T T T" +H 20.45079110 16.90813125 17.97638214 0.70056015 -1.01289782 0.85159915 +H 16.98726098 12.83209808 15.22380742 -0.81783903 0.08579409 0.04180106 +H 17.81062204 19.62815726 16.09436619 -0.16563940 -1.05353963 -0.03834576 +H 13.50284210 18.93941043 16.21348831 0.82121937 -0.11545701 0.30010179 +H 23.91256128 26.57611429 16.50306910 -0.57399529 -0.24770788 0.03972989 +H 23.15789497 25.30499375 12.49999997 -0.05545931 0.21569127 -0.61947069 +H 12.49999993 16.75855216 15.95433605 1.02920041 -0.08753331 -0.13368160 +H 22.69345349 24.39555298 17.34177457 0.26262077 0.17659173 0.29871213 +H 21.88801779 23.19602907 13.26405415 0.82373650 1.71273766 1.03928149 +H 14.47987014 12.49999997 14.83003062 0.04625843 1.05070084 0.95600597 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-1.14122539 -1.36402991 2.12524522 +C 14.22899833 18.09674554 16.22814776 -0.39593102 -0.77379516 -1.52500984 +C 16.37238222 17.24617114 16.25605681 -1.53552076 -1.25695082 -0.08727174 +C 23.39065590 25.86228495 15.84038821 0.81055625 -0.73906579 0.42846921 +C 23.02089484 25.14205073 13.55364439 0.62550222 1.50421062 -0.20336607 +C 13.62139339 16.81919268 15.94596206 -0.77856345 1.62585955 0.95632767 +C 22.85630484 24.63050526 16.29573889 -0.21087596 0.26828712 -1.33845372 +C 22.32964931 24.00509056 13.98505647 0.67417666 -1.32042299 -0.16409008 +C 23.56899308 26.10533716 14.47082471 -1.56495208 -2.33406777 1.46926499 +C 15.85226618 15.91045036 15.94468784 -0.35524919 -1.06041376 0.19292989 +C 14.43584559 15.70967192 15.82607193 1.14381048 0.28185830 1.08990988 +C 22.37730581 23.68690893 15.35376054 -1.91032562 -0.11231319 0.77838120 +C 23.51176024 20.89934737 16.38257250 -2.52752935 0.35957730 2.27101485 +C 21.55350062 22.46129879 15.84643625 2.01374936 0.20792171 -1.18952419 +C 20.50154359 19.69171560 17.08540724 2.56169480 -0.16059136 -0.79469365 +C 21.22494400 20.06487742 15.71821754 2.73361128 0.18581654 2.39251004 +N 18.44597959 16.57194184 17.35041523 0.56591521 0.05737305 -0.90275434 +N 16.63949181 14.77210919 15.76736132 1.50578548 1.28033642 0.11527732 +N 15.57246736 18.35202753 16.29640327 -0.94923806 -1.58421044 0.32475757 +N 14.82762865 13.33928591 15.35695904 3.94689551 -1.26261210 0.04048513 +N 17.70728805 17.42879511 16.58068849 -0.93343632 1.81215705 0.01949821 +N 22.23327835 21.19916623 15.78138502 -1.50159321 -2.22531028 -2.12301436 +O 12.79094953 13.98069493 15.26728625 0.43308144 1.73193998 1.83972817 +F 24.23457584 27.25228151 14.24274099 0.17720646 0.25481881 -1.43591808 +28 +Lattice="33.79228835 0.0 0.0 0.0 31.00246906 0.0 0.0 0.0 30.9487008" Properties=species:S:1:pos:R:3:forces:R:3 energy=-185.74025805 stress="0.0001519963884371268 5.7938799502422504e-05 -0.0001382392784444755 5.7938799502422504e-05 -0.00016724239794873932 0.0001261221998727595 -0.0001382392784444755 0.0001261221998727595 -7.814874987845035e-05" free_energy=-185.74025805 dataset=SPICE index=79 pbc="T T T" +H 18.24837909 16.05405723 12.83945074 -0.27218232 0.36528190 -0.97499445 +H 12.49999995 16.90618582 13.36025084 0.21475291 -0.50791650 -0.16707395 +H 20.95500081 15.46280635 16.00406651 0.38617529 -0.23954755 0.87675705 +H 16.36602529 17.57762738 13.79624561 -0.45268447 -0.39900841 -0.82048227 +H 17.70354839 13.17799011 18.44870067 0.23314901 0.30759310 0.41307497 +H 15.21452366 14.77577675 16.64367990 0.12823337 -0.30821130 -0.41238711 +H 14.90903968 13.44417265 15.45986208 1.37581720 1.39970464 0.28322324 +H 16.11159977 12.49999990 17.20575783 -0.99058967 -0.65427231 0.36006930 +H 17.24116513 12.60862480 15.92026299 0.11223813 0.10269890 0.09882745 +C 13.91601984 15.47644248 14.04893556 1.19930885 -0.40211647 0.21757217 +C 14.49500812 17.37555917 13.00584396 -0.71421974 3.91564370 -1.46197409 +C 18.68432056 14.32541381 17.18721429 1.47772507 2.38005759 1.71076962 +C 18.67515035 15.77089804 13.76345082 -0.06763084 -0.01273423 2.76362509 +C 17.87335025 15.22309867 14.92711764 0.47978919 1.03051841 -3.00851872 +C 20.00477383 15.97501209 14.18414332 -2.72027751 -1.49711445 0.79640691 +C 18.84250699 14.96711345 15.89738200 -0.01739392 -0.29350436 -0.49177064 +C 15.45605877 15.70246691 14.08151774 1.18093914 -0.37933010 1.15326147 +C 16.38024001 15.04712338 14.90318594 0.21824350 0.52256884 -1.35217174 +C 15.74775854 14.15395031 15.87292355 -1.43169545 -2.10769746 2.15034392 +C 16.68925968 13.21679807 16.66862703 -0.68637057 -0.67577427 -1.48690673 +Br 21.29228840 16.83346333 13.17574644 0.57735236 -0.02109044 0.16347602 +N 13.44994477 16.52670041 13.35380299 0.50802340 2.26381562 -1.23865660 +N 20.10780145 15.42061757 15.48005239 -1.33747413 0.59037082 -1.77950735 +N 15.70222647 16.91123798 13.35526562 1.09293011 -2.67106249 1.77575058 +N 17.56523959 13.78458379 17.65138322 -2.07925222 -1.00065638 -1.48471762 +O 13.15494891 14.62376669 14.44994717 -0.10565042 -1.58140953 1.07833200 +O 14.42149976 18.50246916 12.50000013 -1.09971328 -0.17094274 -0.04576640 +O 19.52805013 14.54983541 18.05130542 2.79045701 0.04413547 0.88343787 +39 +Lattice="31.48528322 0.0 0.0 0.0 35.96104295 0.0 0.0 0.0 31.20972348" Properties=species:S:1:pos:R:3:forces:R:3 energy=-262.14947842 stress="-0.00046775619508528034 2.9282832735740297e-05 -0.0002165960390975642 2.9282832735740297e-05 -0.00025706476717551164 0.00013226823887505326 -0.0002165960390975642 0.00013226823887505326 -0.00013385330132511695" free_energy=-262.14947842 dataset=SPICE index=80 pbc="T T T" +H 14.10321330 13.54486887 18.28553979 -0.46535905 -0.78366451 0.94482377 +H 16.20365291 15.35215546 18.70972363 -0.30096900 -0.06154124 0.04385945 +H 14.14379217 13.17109591 15.73377038 -1.02916863 -0.84835026 -1.26643262 +H 15.11582976 21.38469845 13.27728114 -0.27938988 0.13366128 0.38744771 +H 16.64249195 21.61812338 17.21621976 0.43032624 0.16585476 0.62795648 +H 16.25728116 19.32240204 12.80680048 0.16866908 0.48575007 0.75463142 +H 17.87978361 19.57993597 16.79089428 1.38435107 -0.91482839 1.80475755 +H 14.71829153 12.49999991 12.49999985 0.26871407 -1.39117145 -0.56856157 +H 15.21596429 23.46104304 16.47446263 -0.29895531 -0.39678288 -0.62663675 +H 14.44015495 23.14935573 14.90953313 -0.08191136 0.62108921 0.59302993 +H 18.29062090 17.93116494 13.51894395 -0.19348261 0.35138377 0.10521267 +H 18.98528322 17.95965005 15.10057316 -0.47194117 0.45056864 0.25394937 +H 13.40370949 15.60277336 14.72946208 -0.23227937 -0.21991495 -0.77041887 +H 13.80877994 16.11557891 13.06205857 0.08270613 1.43700460 -0.59728084 +C 17.16443703 16.48641530 16.23317777 0.29594182 -0.25275935 1.57444032 +C 13.66561635 14.15943231 13.10088035 -4.50670305 -2.49994247 -0.89547120 +C 15.78133167 14.02411630 13.41762190 1.28921306 -3.15269676 -0.66798047 +C 16.45509532 16.28520068 13.85033442 0.42311309 1.45000770 0.79237499 +C 14.69010874 14.06109504 17.58552068 2.20575741 1.63051828 -0.52544066 +C 15.73013471 15.02393183 17.78451543 0.16347008 0.30961839 1.57553414 +C 14.62866553 13.95175944 16.22785214 -0.44658818 0.34075940 -0.04972577 +C 16.15749768 15.53218831 16.57418394 -0.97825490 -0.61051455 -0.74518012 +C 15.65495447 20.96906539 14.14350576 0.23494790 1.14445626 -1.58821587 +C 16.59644535 21.15869228 16.24278599 1.73900207 -1.33363886 2.16639428 +C 16.40157223 19.82567180 13.79482324 -0.47082953 -0.04320582 1.42264347 +C 17.30778165 19.95296922 16.02127654 -1.78618855 1.34956394 -1.45658074 +C 15.82837446 21.76672987 15.33519506 -1.72333072 0.77019024 -2.30925859 +C 17.22534090 19.25643798 14.81941225 -0.46969975 2.54452944 -0.60002950 +C 18.00475751 18.06058226 14.58390804 3.09208807 0.10541296 -1.68141159 +C 13.99699739 15.38919353 13.81653397 -0.79613506 1.08507156 0.51925935 +C 15.41085253 15.18770201 14.21823058 1.35789933 2.19792645 0.82538982 +N 14.78975053 13.46219300 12.69701466 -2.82317076 3.35407201 0.28649987 +N 15.25998135 23.09471401 15.51419656 0.68508369 -2.17683714 -0.85021397 +N 17.24703930 16.95432780 14.89400380 -3.06878857 -4.53167693 0.27332645 +N 15.41124924 14.89319114 15.61806533 0.20960743 -1.31851019 0.15386259 +O 17.88712157 16.79934686 17.19563945 0.59591203 1.12197448 -1.29849078 +O 12.50000000 13.74939802 12.92860298 1.25711351 0.46890027 0.03033760 +O 16.75510158 13.35282863 13.51224354 4.46964591 -0.89726023 0.97654539 +O 16.54341815 16.61405902 12.67235461 0.06958343 -0.08501773 0.38505329 +24 +Lattice="33.36498606 0.0 0.0 0.0 28.53099177 0.0 0.0 0.0 32.21565957" Properties=species:S:1:pos:R:3:forces:R:3 energy=-169.79718223 stress="0.00011362868964415239 -3.57011825396872e-06 -6.442707293310668e-05 -3.57011825396872e-06 -7.830460036132367e-06 -4.368098316467457e-05 -6.442707293310668e-05 -4.368098316467457e-05 -0.00020464928506838442" free_energy=-169.79718223 dataset=SPICE index=81 pbc="T T T" +H 17.49537219 12.64707994 12.65340775 -0.26349372 -0.00237356 -0.69795692 +H 20.86498621 12.61675977 15.30050600 0.30878992 -0.00301748 0.28877751 +H 15.94265683 13.20431903 14.57779922 -0.07318406 -0.02993188 -0.04136494 +H 20.42401321 13.04880800 17.78061277 0.43050968 -0.17289243 0.12722848 +H 14.15726172 15.69725152 19.53817126 -0.17740624 -0.01850592 0.11053423 +H 13.31106629 14.14251618 19.25779483 -0.15692744 0.15689886 -0.03766231 +C 13.14102964 15.58475953 17.68163950 1.15292953 -1.41083490 2.44936240 +C 18.64564544 13.55388074 18.59579202 0.34316867 -0.14446261 2.12781802 +C 17.21556842 13.89105486 18.35351705 1.36804542 -0.78602210 -2.14365270 +C 15.17897033 14.41137656 18.27207103 0.78125221 -0.20489012 1.62809577 +C 17.87857039 12.76520452 13.64204739 0.06702019 0.08744053 1.78462916 +C 19.79667740 12.72465485 15.18628055 -0.66538704 0.00475416 -0.71788395 +C 17.00797548 13.05243058 14.72780017 1.11177897 -0.08181310 -0.67005208 +C 19.26441745 12.62701096 13.88991113 -0.70892064 0.37760231 -0.04256168 +C 18.94107570 13.01176080 16.26162380 -0.01222234 0.31863560 0.04946155 +C 17.54045963 13.22903029 16.01060776 -0.16672771 -0.46296664 -0.21737573 +C 13.89452080 14.94662795 18.78139932 -0.32990924 0.46296650 -0.68671593 +N 12.49999985 16.03099166 16.84671366 -1.34535219 1.11226029 -1.90410881 +N 16.27453801 14.39595299 19.08021599 -0.36408244 0.80336842 1.86528207 +N 15.37974647 13.88102365 17.10612510 0.23386140 -0.38117372 -2.89788175 +N 19.44959513 13.16412457 17.56483872 -1.93491602 0.17073278 -2.31829171 +N 16.70794785 13.60323022 17.08912586 0.63135740 -0.10659743 0.83707574 +Cl 20.29979603 12.50000011 12.50000000 0.08063481 -0.20014841 0.29802283 +O 19.15577505 13.52352348 19.71565957 -0.31081909 0.51097084 0.80922075 +19 +Lattice="28.58403861 0.0 0.0 0.0 28.90041829 0.0 0.0 0.0 34.36364655" Properties=species:S:1:pos:R:3:forces:R:3 energy=-98.99486628 stress="3.6136240691797765e-05 6.420502500444426e-05 3.2243405208475256e-05 6.420502500444426e-05 2.345115982358991e-05 7.832193303216624e-05 3.2243405208475256e-05 7.832193303216624e-05 -5.2876829495676045e-05" free_energy=-98.99486628 dataset=SPICE index=82 pbc="T T T" +H 15.33478904 14.94339912 15.87219859 -0.22685928 -0.14296013 -0.24162249 +H 14.85435910 14.18679917 18.13803779 -0.08053070 -0.07725858 -0.07955997 +H 15.46022895 12.60447006 17.55625782 -0.11464421 0.09079062 -0.11190625 +H 13.79676968 12.74246985 18.20677780 0.37876772 0.05137105 0.50899662 +H 15.42417905 16.40041833 13.94776909 0.01688401 -0.07355388 -0.12719197 +H 14.52571926 15.84719872 12.50000014 0.37674791 0.26961719 -0.10095256 +H 16.08403872 15.07806900 12.93520988 -0.13113452 -0.13571074 0.13681152 +H 13.52916963 12.61839977 15.79080864 0.08722787 -0.00822751 0.35131676 +H 13.04633977 14.16915922 16.53784820 -0.31653449 0.04118829 -0.22730821 +H 13.71017948 13.81980952 13.59023940 0.51219672 -0.03035876 0.19612153 +H 13.49954970 15.39408871 14.41080926 -0.94156758 -0.39235884 0.06859366 +H 12.49999989 12.49999996 21.81237654 0.31742975 0.40192918 -0.25985601 +H 13.77221971 13.39635944 21.86364641 -0.46740584 -0.15681728 -0.29835023 +C 14.57293923 13.25699960 17.61565778 -0.12258868 -0.98767434 1.10794705 +C 15.15792902 15.51808885 13.34178955 0.04624924 -0.30215861 -0.74357581 +C 13.91099950 13.51385958 16.31788821 0.49280436 0.97101634 -1.31487812 +C 14.24009926 14.61310895 14.15175926 0.20188064 1.48647425 0.90654311 +N 14.86223915 14.16435944 15.39618889 -0.17532281 -0.75756378 -0.32348743 +O 12.99043996 13.18543956 21.30454644 0.14639989 -0.24774446 0.55235881 +13 +Lattice="31.93484694 0.0 0.0 0.0 27.78766899 0.0 0.0 0.0 28.94534846" Properties=species:S:1:pos:R:3:forces:R:3 energy=-64.60454463 stress="-4.720294193422798e-05 0.00011613687129393419 -1.5974886705824037e-05 0.00011613687129393419 -2.290693767686764e-05 1.0170988509283833e-05 -1.5974886705824037e-05 1.0170988509283833e-05 8.812034713719874e-05" free_energy=-64.60454463 dataset=SPICE index=83 pbc="T T T" +H 18.08054782 14.91929896 15.67056879 0.44809473 0.06627179 -0.09432107 +H 19.43484688 14.71095897 14.93089907 -0.33472485 0.30827069 0.39445191 +H 15.43895860 12.74911008 16.26209854 0.70306760 -0.11181216 -0.26967018 +H 13.83014935 13.61744945 12.50000010 -0.03052427 0.05111266 0.09021652 +H 14.34812905 14.50389915 16.44534836 -0.78609992 0.48123638 -0.17657915 +H 14.80108909 15.02427883 14.79607916 -0.09427082 -0.24559263 -0.01059794 +H 13.01792995 12.59497994 15.59413889 0.10004649 -0.02632312 -0.35363625 +H 12.50000006 14.04014935 14.67800906 0.16142677 -0.14318669 0.24736474 +C 14.56671893 14.14199922 15.42225881 -1.94839637 1.28401299 -0.03725432 +C 13.34896945 13.35303977 14.85846912 0.14759764 0.63678219 -0.37403067 +S 13.68313920 12.50000002 13.24310969 -0.06420027 -0.03449144 0.53111330 +O 18.98962721 15.28766897 15.59229883 -0.18904325 -0.44120222 -0.30245810 +O 15.69376866 13.39487967 15.57039878 1.88702652 -1.82507845 0.35540121 +55 +Lattice="35.00292982 0.0 0.0 0.0 36.91498202 0.0 0.0 0.0 37.76778245" Properties=species:S:1:pos:R:3:forces:R:3 energy=-360.39995477 stress="-6.03394773990201e-05 1.8564245423297093e-05 2.6351776359661633e-05 1.8564245423297093e-05 -0.00014567867672632564 3.096063152839635e-06 2.6351776359661633e-05 3.096063152839635e-06 -0.0001214492069562472" free_energy=-360.39995477 dataset=SPICE index=84 pbc="T T T" +H 17.90336505 18.78087807 21.17053557 -0.58315874 0.11748364 -0.31722761 +H 17.71111741 24.20653987 14.80745395 -0.10518235 0.11942901 -0.11059759 +H 22.50292994 19.96223317 18.85711085 0.10995850 0.01003362 0.00803730 +H 21.41414666 18.91411346 20.83806012 0.02685727 -0.10011592 0.16824120 +H 21.11555102 20.95768626 17.07851418 -0.15591964 0.07649003 -0.13531168 +H 15.75823465 24.37580503 13.88088675 0.15482526 0.23390298 -0.12168135 +H 12.76594934 21.55215923 15.04641260 -0.16488742 -0.09764464 0.02772997 +H 14.86223525 14.29424075 19.18287874 -0.26910853 0.09105482 -0.02779643 +H 17.21808154 16.23692010 23.09267247 -0.09955014 0.28861497 0.02467056 +H 17.74834372 14.77155590 25.26778251 0.21232445 0.17826524 0.31443907 +H 16.54476133 13.45953616 25.23090983 0.00299901 -0.12699270 0.03736194 +H 16.03089067 15.14056064 24.96217846 -0.17739672 0.28070271 0.24529785 +H 13.73608319 24.05409281 12.49999994 -0.00799426 0.13512046 -0.10029514 +H 12.49999988 22.87669794 12.97821862 -0.13868382 -0.01236163 -0.02310499 +H 12.64492041 24.41498216 13.85596643 -0.16528880 0.16901000 -0.00054636 +H 14.35796869 19.29428167 16.54861557 0.11806086 -0.38058249 -0.15338927 +H 13.08155255 20.38184650 17.12467849 -0.04893894 -0.00108556 0.08019105 +H 17.57886269 13.57511770 18.70258925 0.23573125 -0.06430595 -0.21482180 +H 16.17197523 12.49999986 18.53591172 -0.10331458 0.00737182 -0.11292610 +H 16.98400120 12.64744420 20.10439715 0.10546067 -0.16918094 0.11874931 +H 18.05404251 14.56780181 20.84163144 0.26971985 -0.24038261 0.06730986 +H 17.84270392 16.31340019 20.84275994 0.05103848 0.28874857 0.03759002 +C 18.39509181 21.06116892 16.94206711 0.37665873 -0.60421745 -0.19442292 +C 17.13956332 19.85665041 19.24287400 1.22075842 0.09015428 -0.61707660 +C 17.05836142 14.24200531 23.31877081 -0.26389528 -0.71790423 1.01217788 +C 14.88888613 20.45186463 18.28475106 -1.58300474 0.82609435 -0.10309991 +C 16.02300556 15.25003940 20.47267155 0.02638371 0.37216484 0.54436324 +C 16.33726711 20.50927333 18.21435078 1.38506835 0.06467562 -1.18448659 +C 16.91761464 21.14540670 17.11725788 -1.25908162 0.47607774 0.30351223 +C 21.41985144 19.94392813 18.94158302 -0.51739720 -0.10579477 0.22108711 +C 20.81277007 19.35437040 20.04925128 0.58463440 0.05849444 -0.10480686 +C 20.62901799 20.50673395 17.94048563 -0.20676562 0.18195011 -0.37248142 +C 15.46723849 23.50938936 14.46472719 -0.52620072 -0.47776146 0.05160743 +C 13.78260068 21.92656168 15.11917223 0.31301385 -0.16070604 0.29272021 +C 19.42548145 19.32146365 20.16184912 -0.70022148 -0.36850660 0.60605510 +C 16.36555578 22.95044670 15.37609777 0.02713233 0.64803038 -0.57088359 +C 19.22377987 20.49092658 18.03105957 0.46763042 -0.04166200 0.81943105 +C 18.61271272 19.89071666 19.15948273 -0.14535770 0.61444829 -0.66391804 +C 16.00028691 21.81994051 16.14193851 1.09144878 -0.36648661 0.62857908 +C 14.17833121 22.99434673 14.31623447 0.05901673 0.22138619 -0.28194133 +C 14.66721538 21.35530455 16.03672351 -0.40307279 0.20638189 -0.34223261 +C 16.83023088 14.41888972 24.80203815 -0.02076114 0.10336237 -0.18326925 +C 13.20767441 23.62167735 13.35492090 0.21723633 -0.17834907 0.00124502 +C 14.15883387 20.28519644 16.96366009 0.49525491 -0.01762688 0.14198154 +C 16.68758799 13.19248210 19.20359324 -0.09445028 0.24660951 0.30993970 +C 17.39314624 15.37311395 21.15634395 -0.17683332 -0.59642981 0.18844010 +N 15.79530030 14.29414883 19.56615262 0.61791701 -1.23208459 -0.87735181 +N 17.26725646 15.35219903 22.61449722 0.37194812 1.32377196 -1.10332539 +O 18.92873108 21.24872066 15.85016237 -0.13853709 0.31200201 -0.58168423 +O 16.60204783 19.21054631 20.13792059 -0.90872367 -0.78122197 1.54835480 +O 17.04947768 13.12264671 22.82139895 0.02685026 -1.11679411 -0.87645512 +O 14.26755297 20.78037548 19.28712273 0.03683242 -0.26746099 0.55107722 +O 15.12539358 16.03253883 20.75937396 -0.71495607 0.99903110 0.49828149 +O 18.88452237 18.72155864 21.26248124 0.79113652 0.07575653 -0.11785637 +O 17.55423043 23.60042687 15.54689350 0.28278579 -0.59096045 0.64451904 +22 +Lattice="31.55331375 0.0 0.0 0.0 30.6554235 0.0 0.0 0.0 31.37451914" Properties=species:S:1:pos:R:3:forces:R:3 energy=-131.45685268 stress="-0.0003181475708623697 7.892669157590046e-06 -0.000149536004264231 7.892669157590046e-06 8.857191408094726e-05 6.692356423629572e-05 -0.000149536004264231 6.692356423629572e-05 -0.00048453122453651526" free_energy=-131.45685268 dataset=SPICE index=85 pbc="T T T" +H 12.49999985 18.15542350 17.44019129 -0.12646006 0.33324972 0.44899743 +H 13.93387961 18.11695615 18.87451916 0.88387931 -0.84836301 0.34915804 +H 15.45182151 17.31855527 18.60451068 2.08412970 -0.20178565 1.44552109 +H 14.62669099 16.68173054 15.35550415 -0.64976089 0.15334916 -0.71580920 +H 16.99061256 14.39505207 12.49999998 0.62116544 0.14610367 -1.16254782 +H 16.45224961 12.89582712 13.25766261 -1.03223247 -0.51611128 -0.19224698 +H 15.88174550 13.84095712 15.92542480 -0.40490466 0.63742340 0.71952453 +H 18.29925848 12.50000000 14.29383748 0.02681087 0.83407372 0.09547571 +H 19.05331390 14.08096027 13.89453617 -0.41302137 -0.36647422 -0.31386408 +H 18.09617410 13.65058143 16.49778984 -0.17421411 -0.66542079 0.14459466 +H 18.56601051 15.04069636 15.67494758 0.21634511 0.73065003 0.26402604 +C 16.10570240 16.00235424 16.52938523 -0.03409742 -2.02269700 -1.78724853 +C 14.27649654 17.43170352 17.17023144 -5.02345855 1.09471644 -2.31836610 +C 16.91334796 13.85493017 13.41382301 -0.91898135 1.17268003 1.07073421 +C 16.46487693 14.72245873 15.55725799 -1.88258115 -0.28151919 0.67256738 +C 18.11325328 13.61334766 14.26012399 2.38795625 -1.77254168 -0.60547035 +C 17.86546006 14.21822055 15.60501378 1.11515270 1.42264908 0.83043767 +N 13.15132020 17.89241407 16.71411997 -0.05002426 0.17800174 -1.66445624 +N 14.48685901 17.34851696 18.44751635 -0.25430998 0.86734758 3.39388153 +N 15.02417376 16.80703979 16.26259546 2.95795077 -1.95016773 -1.70134599 +O 16.72738946 16.03906043 17.56577439 0.99568656 0.37278856 1.56900171 +O 16.08929373 14.79098188 14.19097299 -0.32503045 0.68204743 -0.54256470 +15 +Lattice="29.2944982 0.0 0.0 0.0 30.09359799 0.0 0.0 0.0 34.25170686" Properties=species:S:1:pos:R:3:forces:R:3 energy=-77.33570924 stress="0.00011753567462866327 -3.6384634030480545e-05 6.161626547184729e-05 -3.6384634030480545e-05 7.486494213110416e-05 5.031367263351345e-05 6.161626547184729e-05 5.031367263351345e-05 -5.686664554779653e-05" free_energy=-77.33570924 dataset=SPICE index=86 pbc="T T T" +H 13.81860940 15.80367886 12.70960002 0.26173259 -0.30788455 -0.24391807 +H 15.47006886 12.78121992 12.62782989 0.20006619 -0.15396038 0.11103351 +H 15.59328885 12.50000007 14.39277924 -0.03307787 0.24209988 -0.08421534 +H 16.79449832 13.54018949 13.56547961 -0.24262167 0.17282106 -0.00796689 +H 12.49999988 14.55578914 14.14518941 0.15682049 -0.02012491 -0.00872712 +H 13.41130953 13.28558953 15.02007904 -0.53205039 -0.14257056 0.09197478 +H 12.96028968 13.04290964 13.30338966 0.37981796 0.23678557 -0.04098622 +H 14.99292887 15.21017894 14.45886928 0.01424270 -0.47488165 0.22457453 +H 15.38849863 17.59359792 20.24589724 -0.05713878 -0.39451591 0.41840766 +H 15.10855894 17.31285806 21.75170674 0.11534891 -0.22261811 -0.51858823 +C 15.73157851 13.24681965 13.59293955 -0.61916917 0.91237689 -0.43308548 +C 13.28709969 13.78937953 14.04673938 1.03433289 -0.04797384 1.55668880 +C 14.69728908 14.42513899 13.73347944 -1.56429324 -1.57369423 0.24780289 +O 14.41370926 15.05379907 12.50000012 0.94393469 1.15662715 -1.41335133 +O 15.30193895 16.86230814 20.89855632 -0.05794529 0.61751359 0.10035651 +13 +Lattice="31.87258697 0.0 0.0 0.0 28.58061867 0.0 0.0 0.0 27.92601909" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.37391163 stress="8.885804358380513e-05 2.221009814899928e-06 -2.6876512514892893e-05 2.221009814899928e-06 7.828161912472216e-05 -9.527969514607962e-06 -2.6876512514892893e-05 -9.527969514607962e-06 4.3157339273540353e-05" free_energy=-72.37391163 dataset=SPICE index=87 pbc="T T T" +H 19.37258705 16.08061872 14.39250921 -0.39123319 -0.60316638 -0.37936010 +H 18.65142738 13.61568955 12.50000003 -0.20758659 -0.27422558 -0.54196725 +H 17.02414791 13.42381957 12.56594007 0.05595340 -0.09364934 0.12065959 +H 17.37520788 12.49999995 14.89677911 -0.01064323 0.61937336 -0.24013352 +H 19.10937717 12.78293978 14.56716914 -0.19236525 -0.45711314 -0.17236214 +H 12.49999992 14.84242887 13.58593959 0.36584389 -0.33417154 0.30617309 +H 12.81797966 14.14463935 14.94116891 0.19388349 0.11132201 -0.53522924 +C 18.15791766 14.60959886 14.67115921 -2.23287002 -0.32158933 1.73781823 +C 18.08482744 13.11207962 14.30750938 0.68175543 0.65565745 0.16954903 +N 17.91230750 12.99764968 12.85270984 0.22605629 -0.05901372 -0.00449208 +O 17.36521773 15.20524896 15.42601906 1.57575031 -0.47567076 -1.17114582 +O 19.20749725 15.17334899 14.01616951 0.47964137 1.01604809 0.50064569 +O 13.16411977 14.26652940 14.02815927 -0.54418589 0.21619889 0.20984451 +51 +Lattice="32.64144157 0.0 0.0 0.0 39.42707444 0.0 0.0 0.0 32.16897526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-302.56987724 stress="-0.0001377394459106565 1.2845362822560544e-05 3.988598957840941e-06 1.2845362822560544e-05 -2.9198322702175837e-05 -3.3691248080406396e-05 3.988598957840941e-06 -3.3691248080406396e-05 -5.083253552865725e-06" free_energy=-302.56987724 dataset=SPICE index=88 pbc="T T T" +H 16.69532670 17.31598195 13.34214554 -0.23493205 0.38852224 0.09231509 +H 17.54357690 22.96517282 15.94586058 0.21467197 -0.17577344 0.03801558 +H 15.59375018 26.92707454 13.85889155 -0.13474299 0.17706602 -0.03778591 +H 14.36515505 25.87034655 15.75615402 -0.14508151 0.07524963 0.03599675 +H 17.90227958 18.94706385 16.38682742 -0.22442266 0.22003402 0.09199301 +H 15.20910768 19.92037323 18.44385260 -0.04764454 0.19759768 -0.10199653 +H 15.94541112 14.32313857 16.28160399 -0.39545986 0.01974128 -0.11450747 +H 15.82109260 13.84628230 18.77871137 -0.40822970 -0.06960767 0.13375369 +H 16.68976949 12.49999990 17.99220759 -0.20426148 -0.37862732 -0.03732894 +H 17.40845407 13.32941188 19.39363259 0.07634162 -0.00958148 0.07201552 +H 19.64423646 17.49042941 14.66155027 0.13310437 -0.00602540 -0.22107661 +H 19.94110417 16.97526303 16.34120892 0.17298812 -0.14867746 0.12014230 +H 20.14144167 18.67715399 15.88497500 -0.01830297 0.15912677 0.02533498 +H 16.12422029 21.55195822 19.66897521 0.12275645 0.00407496 0.07252417 +H 14.49797993 22.21288019 19.54515329 -0.34021631 0.19394221 0.33682577 +H 16.97575585 22.88302217 17.94146328 0.13601320 0.08360794 -0.26751634 +H 16.07677595 23.96151825 18.99764183 0.06055563 0.23242720 0.34369574 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-0.14733470 0.13971312 -0.08977093 +C 15.30084384 25.44609348 15.40879503 0.47622718 0.18959000 -0.65642172 +C 15.85259845 24.31601575 16.02395656 -0.34863579 -0.59986085 0.83296336 +C 16.79806727 13.45645775 18.50013737 0.01273625 0.09667380 -0.15200272 +C 19.54965331 17.77743525 15.71097945 -0.25639010 -0.19216592 0.08030657 +C 15.37749280 21.92480154 18.96057545 -0.46185521 -0.29667817 -0.87984959 +C 15.96897628 23.16278881 18.25748068 -0.49665013 -0.21589524 -0.52003999 +C 13.68915373 20.86537160 17.42304802 0.63014252 0.19517152 0.00027168 +C 13.73773921 23.39248187 17.01893685 0.86638509 -0.07358294 -0.30055979 +C 13.51682650 22.00347669 16.41701994 -0.17683164 -0.22959126 0.37299217 +C 16.66891749 15.53093653 14.12692667 -0.18212369 0.29751744 0.37720771 +C 17.35547113 15.72139572 15.48224517 0.20654300 -0.31557039 0.38527230 +Br 18.15670003 26.36690571 12.50000005 0.07575238 -0.03317564 -0.05424069 +N 17.76009118 24.44339753 14.50792797 -0.20629047 0.32950353 -0.15527992 +N 18.14797530 18.03063513 16.04324186 1.40230783 0.09594548 -0.26823073 +N 15.03110280 20.83528401 18.02459821 0.47027514 -0.09475140 -0.04997696 +N 15.18572498 23.69250929 17.10509695 0.28175956 -0.01048598 0.19878267 +N 16.85123397 14.73021602 16.44249262 -0.40121391 0.63665149 -1.54426047 +O 18.56498963 14.91881346 17.88522323 1.18057218 0.75485911 0.05003122 +O 16.01106122 17.51978168 16.31914004 -1.48322105 0.05224506 0.34653662 +O 17.13782551 16.47494844 13.18598672 0.54009170 -0.26165405 -0.57871601 +49 +Lattice="32.22821433 0.0 0.0 0.0 33.57770433 0.0 0.0 0.0 39.32509375" Properties=species:S:1:pos:R:3:forces:R:3 energy=-299.92031984 stress="-1.7229579836345595e-05 6.339339788224178e-05 -0.00011850680351657769 6.339339788224178e-05 5.5088433356323264e-05 9.416013068813343e-05 -0.00011850680351657769 9.416013068813343e-05 -0.00014996082009986598" free_energy=-299.92031984 dataset=SPICE index=89 pbc="T T T" +H 13.78694713 19.54837703 12.71607580 -0.84632644 -0.09416449 -0.55443728 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0.98144400 0.34365728 -0.81062213 +H 15.28465864 17.52392990 24.82924168 -0.78561072 0.41387043 -1.11994959 +H 16.57969271 14.80200803 25.35113365 0.62299590 -1.05836367 0.75139531 +H 15.12050390 15.06015577 24.30528121 0.85682858 0.02007501 0.62021413 +H 18.08935798 12.49999986 22.59833579 -0.07991961 -0.11756905 0.38032200 +H 16.99394644 12.78957130 24.02046882 1.36259162 0.27013786 -0.51836120 +H 17.92102551 16.15611122 23.61077449 -0.05276769 -0.15969745 0.07555693 +H 16.43155862 16.54340318 22.81007036 -0.02502142 -0.64386894 0.11541118 +H 16.15192569 13.92463000 22.30357888 0.71194914 0.55788580 0.39378126 +C 15.64270604 20.51516241 13.54745587 -0.07740090 -0.59834625 -3.55139262 +C 16.42749078 19.59093913 15.57302970 2.03256576 2.20598868 0.24922352 +C 17.02189829 15.82780286 19.24971794 -1.30053256 1.25328664 -1.02144929 +C 14.42051225 19.61081478 13.56219058 2.62474040 -0.10294165 5.15342058 +C 13.52817551 17.34047441 18.60939412 -2.36368772 2.26785898 -0.90922989 +C 13.73961903 18.12742634 17.44680396 0.62261596 -0.86278972 0.52526785 +C 16.01119055 17.34040088 17.43394151 0.04494579 0.05902080 0.55201698 +C 14.51673280 16.69119040 19.25915124 1.71484951 -1.09508172 -1.23857397 +C 15.79121655 16.61059451 18.64556299 1.05988736 0.63029903 -0.09638967 +C 15.01334960 18.15783767 16.83397271 -0.80836061 -1.77830666 1.69192145 +C 17.07208600 17.54464062 25.93752428 -0.95725651 -1.18725453 2.16157180 +C 19.03917277 13.63745165 24.15560125 0.72667055 0.86308609 -1.18651517 +C 17.86512342 14.68392632 21.30699960 -1.56369184 -0.51954770 -0.06580921 +C 15.83188953 16.80617020 25.39502910 -0.37780761 -0.83263361 1.85246782 +C 16.12223995 15.46120686 24.66401926 -1.86622193 2.58483054 -1.68411959 +C 17.84091680 13.24936658 23.38047416 -1.91534823 -1.85072788 0.16285159 +C 16.92883062 15.72176313 23.37963221 0.39063187 -1.23165026 0.78131803 +C 17.16025144 14.35331554 22.62116126 -1.59031672 1.69392423 -1.00814908 +N 14.28606484 18.84107075 14.67013696 -0.41787178 0.58393674 -2.35212143 +N 16.61490687 20.44919935 14.49913729 -2.51581948 -1.58420476 0.30061193 +N 15.25666070 18.85945085 15.63662389 -0.33102470 0.42362332 -0.28793969 +N 16.96968150 15.58265708 20.56168762 -0.68931976 0.51563159 1.96219528 +Cl 14.05774695 15.60484221 20.46472649 -0.74097005 -0.62789834 1.35815167 +O 15.97001740 21.07770447 12.50000014 -0.68852981 0.72538066 -0.78543468 +O 17.34912102 19.69708933 16.37179354 -0.06869936 -1.69002649 1.59926173 +O 17.94875499 15.52284747 18.51465407 0.76455187 -0.58768164 -0.60789636 +36 +Lattice="32.72562659 0.0 0.0 0.0 34.80323789 0.0 0.0 0.0 32.98206025" Properties=species:S:1:pos:R:3:forces:R:3 energy=-210.27524183 stress="-6.59791552489492e-05 5.159668349093913e-06 -0.0001050341503023385 5.159668349093913e-06 0.00011024730838464125 -3.3038342535275126e-05 -0.0001050341503023385 -3.3038342535275126e-05 0.00011568077301456027" free_energy=-210.27524183 dataset=SPICE index=90 pbc="T T T" +P 17.38832480 15.38816358 15.02112557 -0.28620622 -0.89329329 1.66011657 +H 12.89923246 22.30323806 15.05236156 0.31434358 -0.98977514 1.15301283 +H 13.69446355 21.70532922 17.48092235 0.30705831 -0.53545398 0.01256571 +H 13.43046756 20.71262498 13.35351138 -0.23836912 -0.08166641 0.73121604 +H 14.95685296 19.68172802 17.87821402 0.05583939 -0.83396421 -0.18486180 +H 14.54538875 18.73997607 13.60939544 -0.10640836 -0.86973117 -0.09394443 +H 18.66112816 15.14506366 17.62970277 0.00812809 0.05328150 -1.07175137 +H 18.99664601 16.75546447 17.08715712 -0.42594195 1.38738752 -0.27006997 +H 20.22562648 15.57067733 17.04634380 2.20978342 -0.40178259 -0.07114094 +H 16.00220307 12.61778025 12.49999997 -0.66991004 0.14686717 -0.53182353 +H 15.89351570 12.79332465 14.28602768 0.46022695 0.61799861 -0.45124513 +H 17.45655642 12.49999983 13.34081559 -0.25868822 0.12445605 0.55856822 +H 14.77470572 16.64636014 15.37905085 -0.72907648 -0.25878295 -1.16086535 +H 12.87076215 15.70537143 20.28086641 -0.63271412 1.56280217 0.56112470 +H 12.50000011 14.46868257 19.03201059 0.63329420 0.48050537 0.81607007 +H 13.44782425 14.15225014 20.48206028 0.55429400 -1.74283992 1.44311339 +H 15.27769075 15.69306257 19.69636098 0.09033791 -0.23450038 -0.29105872 +H 15.00432508 14.36827001 18.49238913 0.24449651 -0.43542534 -0.22782190 +C 15.28889666 16.71292899 17.38570677 0.94317613 3.65410740 0.05240325 +C 13.33212869 21.31850620 15.41768405 -0.09812354 0.87580992 -0.46294555 +C 13.82938378 20.97051175 16.66860191 0.44676348 -0.42909816 0.41244333 +C 13.59700664 20.42233326 14.41993320 0.48942391 -1.08419795 -2.69447339 +C 14.54250333 19.72957829 16.86679243 -0.79683545 0.95089653 -0.38499675 +C 14.23749493 19.16786065 14.55077600 -0.06346303 1.55636425 0.42378482 +C 14.70849196 18.76543637 15.80692843 -0.42684028 0.39370980 1.36664695 +C 19.21953403 15.74591824 16.86021218 -1.67031423 -1.43679232 0.05807491 +C 16.48612444 13.03540971 13.37179201 0.93381330 -0.55058006 0.03057596 +C 15.30579879 17.35628216 15.97393738 -0.48172091 -0.31176734 -0.35981516 +C 13.26706392 14.88152136 19.76632780 0.12153041 -0.38880871 -3.52573544 +C 14.57014045 15.22230353 18.99041890 -1.32547439 0.61968310 1.87475975 +S 16.85162453 14.79697942 12.99395316 0.27370272 -0.06357195 1.37718845 +S 17.02223533 17.43972988 15.18693068 -0.72739681 0.06540539 0.27534562 +O 16.21101809 17.10313037 18.06001477 2.26999343 -0.36264608 1.44085477 +O 16.66710533 14.54671004 16.05158111 -0.24612455 0.52415932 -1.04037156 +O 14.21300045 16.20944204 17.98617519 -1.08251537 -1.35116852 -1.52788521 +O 18.97495383 15.37308682 15.43079080 -0.09008268 0.24241238 0.10294085 +39 +Lattice="31.29383673 0.0 0.0 0.0 35.97169109 0.0 0.0 0.0 30.79029657" Properties=species:S:1:pos:R:3:forces:R:3 energy=-229.90226754 stress="3.328221077984164e-05 2.453503533235429e-05 -4.975217398953074e-05 2.453503533235429e-05 -0.0001504408545667377 6.511008751826121e-05 -4.975217398953074e-05 6.511008751826121e-05 -7.141635230132552e-05" free_energy=-229.90226754 dataset=SPICE index=91 pbc="T T T" +H 14.72111274 15.80639201 17.72954695 0.11290423 -0.09116913 0.28633016 +H 17.30183127 17.16613596 14.08560926 -0.08850556 -0.04366880 0.17317749 +H 18.63620829 16.41213802 14.99251805 -0.13153734 0.16826097 0.19646334 +H 17.11012742 15.52710744 14.81189786 -0.24842694 0.30163983 0.22913383 +H 14.11387524 12.50000006 16.19584902 -0.09089195 -0.03674363 -0.02582861 +H 13.94749968 13.29066431 17.77504115 -0.21342989 0.14059190 -0.33697867 +H 12.50000013 13.03144511 16.73000987 0.02280431 -0.14914390 0.09913797 +H 14.12036589 16.48487601 12.50000013 0.18525515 -0.13255684 -0.32988589 +H 13.76045078 18.00257994 13.35592634 -0.26426315 -0.74702327 0.30890426 +H 12.50653115 16.69900650 13.11870681 -0.39187057 0.33769866 -0.31506239 +H 17.54313742 23.47169103 16.13057483 -0.11684988 -0.18199051 0.02861803 +H 16.01195847 22.71210884 15.75974388 -0.52134497 -0.00111967 -0.32192981 +H 17.78354669 22.17213851 14.05234927 -0.26331294 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16.53824362 14.96041455 0.23584537 0.03813708 -0.52619267 +C 13.56953366 13.29373125 16.73405140 -0.15990692 -0.41952999 -0.28658138 +C 13.55591239 16.90403291 13.33610355 -0.12846921 0.03475961 -0.85168877 +C 17.03138211 22.48864694 16.05468260 0.99017209 0.75738009 0.68195349 +C 17.72823921 21.62859043 15.00996906 -0.32586927 -0.08049197 -0.16889298 +C 17.00757908 21.81554646 17.44142182 -0.21334315 0.56981387 -0.94733739 +C 16.96181748 20.29644575 14.88924555 0.23216516 0.37096258 -0.93342624 +C 16.33731235 20.46634293 17.36650133 -0.78177013 -0.16077727 -0.80949265 +C 16.89266404 19.57900476 16.23222961 0.01209126 0.57325701 -0.10233046 +N 16.23217601 18.28696205 16.07935424 -0.44762604 -0.66177114 0.05517797 +O 14.05570031 18.99770475 15.73978715 -1.09652385 2.59171304 -0.08259041 +O 13.50768264 14.89221536 14.79561010 -0.18181982 0.38221205 0.13922803 +O 17.11121957 17.14860012 16.20038505 -0.45602523 0.28368521 0.23907419 +65 +Lattice="34.62971473 0.0 0.0 0.0 41.53942215 0.0 0.0 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22.63994217 0.00951047 0.42765486 0.26276987 +C 15.52448955 22.06471666 13.56255129 0.39767310 -0.92792386 -0.53347633 +C 14.69519409 17.72922291 17.17842358 -1.56989569 0.05035249 1.85998458 +C 15.64020566 17.24919173 15.23459023 0.74797562 -0.79942511 -2.16835744 +C 17.87747088 26.50797803 22.06254700 -0.03349319 1.50901386 0.41133670 +C 14.13923032 13.32468666 18.76092496 -0.63038041 -1.40093562 -0.03388194 +C 15.68239469 15.09553851 18.31832890 1.46367178 1.09387889 0.26850768 +C 15.89879348 23.46263025 22.64688903 0.30589119 0.30338429 -0.66799789 +C 14.69826916 21.30786046 15.81138279 -0.05587400 -0.41084252 0.13788227 +C 14.46409310 20.30298379 16.76109309 -0.11490511 -0.13084905 0.25589944 +C 15.64625287 19.67151435 14.29188248 0.21197285 -0.38643067 -0.40615422 +C 15.28961633 21.00784293 14.56381823 -0.53313301 -0.19386394 1.28009718 +C 14.82181298 18.98584428 16.46012126 0.33595758 1.17858675 -0.49741905 +C 15.40595698 18.68032767 15.24626243 -0.11330543 1.59806869 0.09290200 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0.59218201 -0.20023357 0.44310344 +N 17.37488153 25.28897013 21.87795994 -1.38129146 -1.45027069 0.37878285 +O 16.04341509 21.76432173 12.50000012 0.27314129 0.37788616 -0.76164427 +O 14.07256889 17.60205638 18.22462061 0.00123553 -0.47610484 0.69978015 +O 16.06452855 16.67072668 14.24513645 0.35330408 -0.81679695 -0.31035213 +O 19.07483898 26.70121515 21.93694430 1.74050116 0.20970992 -0.24972326 +O 13.75669704 12.49999981 19.56825671 -0.87664280 -1.00785579 0.90430966 +O 16.63812276 15.71458402 18.76142196 0.55570423 0.98950007 -0.28864536 +O 15.69000297 22.45050101 21.99555264 -0.46102477 -1.06062769 -1.21840791 +O 15.14938141 23.32960697 13.85798161 -0.29568159 -0.19043792 0.76958175 +49 +Lattice="30.96573063 0.0 0.0 0.0 30.35006457 0.0 0.0 0.0 36.55352809" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.93424691 stress="-0.00010590436022919652 7.68974084383294e-05 -7.941558274422176e-05 7.68974084383294e-05 -9.048783892977401e-05 -0.0003497127924137539 -7.941558274422176e-05 -0.0003497127924137539 7.35773562474892e-05" free_energy=-295.93424691 dataset=SPICE index=95 pbc="T T T" +H 16.51728700 14.08447586 24.05352827 0.07391046 0.77464527 -0.30145263 +H 16.25974936 15.90666339 12.49999982 1.41868504 -0.55955993 -1.45412785 +H 14.88470277 17.03935390 12.56818202 -0.34875319 -0.08038684 -0.45496601 +H 12.85781889 15.33446300 16.37491651 -0.34383689 -0.20185307 2.80013367 +H 12.49999996 15.28433531 14.80971710 0.46658101 0.64454574 -0.37245544 +H 13.55967513 16.69163017 15.39595491 -0.95398538 0.62704252 0.23565241 +H 15.33525384 12.92363991 15.45343606 0.77820640 -0.63662063 -0.54170695 +H 13.66319233 13.16207943 15.50444322 -1.76668675 -1.31007096 -0.14486900 +H 15.46175876 17.59581171 14.89051831 -0.67271811 1.05733859 -0.09225512 +H 17.06544887 17.24779844 14.32333366 0.28425351 -0.20842236 0.21391810 +H 16.80277153 17.85006452 19.06646902 0.25251526 -0.47696252 -0.15165042 +H 18.46573067 17.13127878 19.09722224 -0.65114286 -0.28885424 0.62582637 +H 13.71197884 13.82770824 17.81128301 0.78882572 -0.64250080 -0.17280917 +H 15.00439864 12.50000005 17.67522164 -0.55816750 0.27009408 -0.02146577 +H 18.14749090 15.68132083 17.45029097 -0.17197525 -0.19374857 -0.71853647 +H 17.60144244 17.30988952 16.90259191 0.11196298 -0.30765905 -0.55372326 +H 13.42631843 15.32011986 19.57468954 0.85582322 0.82019031 -0.09008114 +H 14.40023803 16.13558269 20.77110260 0.22433094 0.08175979 1.22219714 +H 14.46553516 16.78467406 19.19455770 -0.17528614 0.28686963 -0.44567176 +H 14.37136899 13.21164472 20.16416270 0.61439441 0.20012535 -0.13652400 +H 16.22016401 12.88739040 20.08100415 -1.61379425 1.23330281 0.35571074 +H 16.68473977 14.87576092 15.12949212 -0.06052075 0.11245876 0.36504321 +H 16.74502075 13.99244414 18.08562492 -0.11020329 -0.12179437 -0.77782836 +H 17.22916933 16.85666988 21.58765030 0.80075879 0.87980790 0.85075497 +H 15.07756478 16.37791794 17.22936291 0.18619728 0.85670651 0.24982124 +C 14.63521900 13.47085552 22.88838456 0.32294909 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15.58814492 15.46138024 2.48447136 0.69445234 0.67129816 +C 16.79705743 15.74875655 19.78840852 0.43045590 0.52503331 2.16277123 +C 15.76722548 14.51027543 17.97134945 0.15842355 -0.51455284 -2.49067857 +C 17.01689337 15.85120380 21.30839633 -1.71884180 -0.03034798 0.97398421 +C 15.98106212 15.80306192 17.01302195 0.83462667 -0.71179108 0.46353312 +C 15.55538055 14.89674708 19.40497005 0.52418817 1.63748842 1.22314866 +N 13.92300596 12.92438470 23.65396056 0.33159244 0.59960404 -0.13963835 +O 14.06331200 14.47225438 12.76014908 -0.71956092 -1.30738597 -0.34112174 +O 16.82314636 14.92177739 23.60292599 -0.11755403 0.08939782 0.52790218 +O 17.87410189 15.15256201 20.52398211 2.78907795 -1.88254118 -1.60641175 +48 +Lattice="36.14487561 0.0 0.0 0.0 36.04677023 0.0 0.0 0.0 32.01187988" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.84119929 stress="-0.00017821975822954162 -0.00013802852140582178 -2.240742346001408e-05 -0.00013802852140582178 -9.296692266401095e-05 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17.83048520 0.83883136 -0.89634126 -0.79526254 +C 16.56762290 19.36418547 16.27229767 -0.90797378 -0.06318528 0.34507405 +S 23.30391409 12.50840914 18.92641863 -1.47206383 2.37388073 -1.67228665 +N 23.64487557 14.08999832 18.38738595 1.68173165 -0.94220532 1.29560744 +N 21.73282285 12.50000015 18.32926391 1.14609669 -3.35643991 1.83386068 +N 18.92454277 15.48678975 15.86413692 1.93245967 0.12579615 1.88078137 +N 14.79734954 20.55019991 14.78592046 0.01030973 -0.67931529 -0.65022612 +N 18.54618761 17.90246226 16.31143635 0.84388432 -1.00229049 -0.09114153 +O 17.47211226 16.57060583 14.77497240 -1.98561701 1.20696499 -2.12244108 +O 16.51870478 21.62382808 15.74136976 1.47231997 2.74113316 0.26184668 +42 +Lattice="33.76375549 0.0 0.0 0.0 33.595635 0.0 0.0 0.0 32.9972516" Properties=species:S:1:pos:R:3:forces:R:3 energy=-282.8603856 stress="0.0001221431753899177 -1.1770612400138202e-05 9.633127084511756e-05 -1.1770612400138202e-05 5.365199996307424e-05 -4.840735970874055e-05 9.633127084511756e-05 -4.840735970874055e-05 0.0002440251186568806" free_energy=-282.8603856 dataset=SPICE index=97 pbc="T T T" +H 20.31330307 14.99151660 20.03570085 0.07933050 -0.49706669 0.16658023 +H 16.59580285 19.20026252 16.17150227 -0.61041783 0.04198793 -0.36064329 +H 17.88506307 21.09563485 17.26174532 -0.23674170 -0.18301238 -0.24787757 +H 18.44810948 15.23526973 18.39046581 -0.12894161 -0.24675592 -0.08559998 +H 14.99690265 17.27570331 12.50000004 0.81545162 0.30153063 -0.11589061 +H 19.92387057 20.62726131 18.46653470 0.19467544 0.11778947 0.16434864 +H 20.36294896 12.72908441 14.47544551 0.19972073 -0.39713254 0.10166592 +H 19.72789594 16.91841877 15.31647088 -0.00291450 -0.14563753 0.02053920 +H 17.05182221 14.73097742 12.75686451 0.01436611 0.17092275 -0.19258554 +H 16.51864321 15.92941435 17.48340832 0.19103651 0.46326202 -0.58609728 +H 20.71617085 18.24434812 17.65103237 -0.30212542 -0.19778738 0.20596478 +H 17.90989598 18.08052538 14.32288371 -0.19776180 -0.26201034 -0.04347045 +H 17.25297991 17.43497518 12.80471679 -0.06108471 0.03875681 0.06136731 +C 13.59831471 16.14198737 15.41170722 -1.98599208 -0.15432482 0.59254469 +C 20.36122363 18.24148308 19.74297959 0.19745950 0.76226881 0.74417986 +C 20.07515481 15.97380863 19.65685644 -0.83040245 0.82261937 -0.73483090 +C 15.83639217 16.59725122 15.76880645 -1.28649874 -0.05193293 -0.24307089 +C 17.43058840 18.93879206 16.79128832 0.60967951 0.28371091 0.84541826 +C 18.19206812 20.05452897 17.37535915 0.94416722 -1.15774739 -0.08084835 +C 19.04266119 16.10848781 18.62733757 0.07775374 0.51756344 0.14551067 +C 13.70043217 16.66013117 14.02339406 1.94713128 -0.07488498 0.26603176 +C 17.66266425 17.61134017 17.12495752 0.51999932 0.84397924 0.30519560 +C 14.94632319 17.01248890 13.54878040 -1.58977851 -0.41096754 1.32158108 +C 19.35385295 19.80601030 18.05299103 -0.88447768 0.22939275 -0.27042379 +C 18.77671760 17.34136531 18.05074359 0.35037193 -1.14571997 -0.38534761 +C 19.78247842 13.62999907 14.35565394 0.68463880 0.12119305 0.33359718 +C 19.43710492 15.98766750 14.82074756 0.74039318 -0.12451854 0.55154720 +C 17.97305817 14.80435566 13.33957419 -1.72438400 -0.65556892 -1.07298644 +C 20.18445619 14.79977456 15.04763238 -1.26383115 -0.14214990 -1.09289229 +C 18.69039077 13.63834423 13.48071466 1.15377523 0.29781590 0.91982082 +C 18.29377941 15.97577027 13.99013184 0.88854361 0.15694470 0.87209958 +C 19.82730048 18.41542280 18.31939731 -0.79041332 0.21779971 -0.23565157 +C 17.40360103 17.20399410 13.86811625 0.33349579 0.11964462 0.09616305 +N 20.64972918 16.99507461 20.23315772 0.39548328 -1.36500347 -0.29373002 +N 14.69830680 16.14132822 16.26355140 0.26265523 0.58231121 -1.87788460 +N 16.82223610 16.55208525 16.70915453 1.78614116 0.04682333 0.95652356 +N 16.04375261 17.03514782 14.44848610 0.05539470 -0.31140225 -0.18056922 +O 12.50000000 15.78495647 15.86148451 -0.08650166 -0.14034168 -0.34430759 +O 20.53345221 19.18890586 20.49725156 0.01827639 0.81557884 -0.13784692 +F 12.61257039 16.69519930 13.21501353 0.45408605 -0.06374507 0.41360043 +F 21.26375549 14.72044216 15.90920579 -0.89245901 0.35336245 -0.71300501 +F 18.37113622 12.50000015 12.80066704 -0.03930065 0.42245232 0.21128010 12 -Lattice="6.6351707235 0.0001409827 -6.90212e-05 0.00014095470000000001 6.6361880211 -0.0013702888 -6.899550000000001e-05 -0.0013703131 6.6355649424" Properties=species:S:1:pos:R:3 material_id=wbm-2-3980 energy=-73.619 dataset=MatBench pbc="T T T" -Ba 4.19020032 2.44178060 5.75499799 -Ba 2.43908117 5.75706295 4.18937099 -Ba 0.87482319 0.87719309 0.87109707 -Ba 5.75715718 4.19312007 2.43953772 -As 1.00607624 2.31390287 4.32395759 -As 4.32593525 1.00409002 2.31427648 -As 2.31737085 4.32112693 1.00499205 -As 5.63029451 5.63118175 5.63192122 -Os 3.93306730 6.02160949 0.61597927 -Os 0.61891982 3.93712792 6.02055404 -Os 2.69818888 2.69585483 2.69928505 -Os 6.02034141 0.61570163 3.93878434 +Lattice="35.28915572 0.0 0.0 0.0 31.68398728 0.0 0.0 0.0 29.24093813" Properties=species:S:1:pos:R:3:forces:R:3 energy=-70.392069 stress="1.2794244862819558e-05 -8.14070048874352e-06 1.0059215563857517e-05 -8.14070048874352e-06 5.728699246289739e-05 -7.06345970417995e-06 1.0059215563857517e-05 -7.06345970417995e-06 8.0891643478911e-06" free_energy=-70.392069 dataset=SPICE index=98 pbc="T T T" +H 13.65388922 19.18398735 16.17150843 0.26463855 0.22687374 -0.30410746 +H 13.83216933 16.28190838 16.74093827 -0.02277382 0.33942709 -0.37911603 +H 12.50000017 17.42606817 16.50463845 0.39106657 -0.39824366 0.27018389 +H 22.78915555 13.11032984 12.70644995 -0.01918950 0.02551870 -0.45883301 +H 20.29151686 14.17654956 13.83024938 0.02447050 -0.28591085 -0.31573776 +H 20.81082643 12.49999993 13.58716946 0.02773728 0.50437298 0.08230169 +C 14.29489909 18.27034789 16.12607854 0.09928048 -0.03704019 -0.06405814 +C 22.04426570 13.93694923 12.80406000 1.42499234 0.77842718 -0.09918846 +N 13.49796973 17.20620823 16.45716842 -0.20645642 0.04858208 0.11217173 +N 20.94001614 13.50074944 13.41881973 -1.13383409 -0.32254800 0.63191359 +O 15.48918857 18.27323779 15.83604878 -0.52840596 -0.18476130 0.36725200 +O 22.30464603 15.10757909 12.49999986 -0.32152593 -0.69469777 0.15721795