Entalpic/Catalysis-Hub-adsorption-reactions

publication stringclasses 60 values	slab_structure dict	slab_energy float64 -249,031.43 1.44k	adsorbate_structure dict	adsorbate_energy float64 -6,280.24 22.5	adslab_structure dict	adslab_energy float64 -249,660.26 1.3k	reaction_energy float64 -54.02 32	facet stringclasses 149 values
PengRole2020	{ "cartesian_site_positions": [ [ 1.4919953083036153, 1.4919953083036153, 10 ], [ 4.475985924910846, 1.4919953083036153, 10 ], [ 7.459976541518076, 1.4919953083036153, 10 ], [ 1.4919953083036153, 4.475985924910846, 10 ], [ 4.475985924910846, 4.475985924910846, 10 ], [ 7.459976541518076, 4.475985924910846, 10 ], [ 1.4919953083036153, 7.459976541518076, 10 ], [ 4.475985924910846, 7.459976541518076, 10 ], [ 7.459976541518076, 7.459976541518076, 10 ], [ 0, 0, 12.11 ], [ 2.9839906166072305, 0, 12.11 ], [ 5.967981233214461, 0, 12.11 ], [ 0, 2.9839906166072305, 12.11 ], [ 2.9839906166072305, 2.9839906166072305, 12.11 ], [ 5.967981233214461, 2.9839906166072305, 12.11 ], [ 0, 5.967981233214461, 12.11 ], [ 2.9839906166072305, 5.967981233214461, 12.11 ], [ 5.967981233214461, 5.967981233214461, 12.11 ], [ 1.4920002333836093, 1.4919770629567337, 14.220693122317737 ], [ 4.475973312457464, 1.4919824216684037, 14.220686803769238 ], [ 7.459981674792029, 1.491976638804936, 14.220691421748393 ], [ 1.4920050172516575, 4.475989324777724, 14.220698023800521 ], [ 4.475973553509094, 4.475987283605105, 14.220693810570923 ], [ 7.459976769053114, 4.475986637497278, 14.220693710911037 ], [ 1.4920008988920328, 7.459988558146034, 14.220691514977126 ], [ 4.47597259393462, 7.459985559178389, 14.220685681091016 ], [ 7.459982539257051, 7.459992958708634, 14.220687601786265 ], [ 0.000011186668487672907, 0.0000028341767178399196, 16.3288370542244 ], [ 2.983980111454995, -0.000002316836856895889, 16.328837696567405 ], [ 5.967982884806089, 0.000003665668673894407, 16.328843862690615 ], [ 0.000012117241257518682, 2.9839790704618387, 16.328849331110515 ], [ 2.98398220075779, 2.9839860142289547, 16.328843802922595 ], [ 5.967978711827727, 2.9839812031728856, 16.328848074839012 ], [ 0.000015960749955098344, 5.967990839357872, 16.328842089759227 ], [ 2.9839846628852547, 5.967993033975008, 16.328839679780902 ], [ 5.967973198062603, 5.967989341800356, 16.32885177647858 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "Ag36", "chemical_formula_reduced": "Ag", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 8.951971849822, 0, 0 ], [ 0, 8.951971849822, 0 ], [ 0, 0, 26.33 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 36, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag" ] }	-47,100.810362	{ "cartesian_site_positions": [ [ 4.999863353930056, 4.9999625238736956, 5.566215621759795 ], [ 5.000136646069944, 5.0000374761263044, 4.433784378240205 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "C1 O1", "chemical_formula_reduced": "CO", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "O" ], "elements_ratios": [ 0.5, 0.5 ], "lattice_vectors": [ [ 10, 0, 0 ], [ 0, 10, 0 ], [ 0, 0, 10 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "O", "C" ] }	-626.487839	{ "cartesian_site_positions": [ [ 1.4919953083036153, 1.4919953083036153, 10 ], [ 4.475985924910846, 1.4919953083036153, 10 ], [ 7.459976541518076, 1.4919953083036153, 10 ], [ 1.4919953083036153, 4.475985924910846, 10 ], [ 4.475985924910846, 4.475985924910846, 10 ], [ 7.459976541518076, 4.475985924910846, 10 ], [ 1.4919953083036153, 7.459976541518076, 10 ], [ 4.475985924910846, 7.459976541518076, 10 ], [ 7.459976541518076, 7.459976541518076, 10 ], [ 0, 0, 12.11 ], [ 2.9839906166072305, 0, 12.11 ], [ 5.967981233214461, 0, 12.11 ], [ 0, 2.9839906166072305, 12.11 ], [ 2.9839906166072305, 2.9839906166072305, 12.11 ], [ 5.967981233214461, 2.9839906166072305, 12.11 ], [ 0, 5.967981233214461, 12.11 ], [ 2.9839906166072305, 5.967981233214461, 12.11 ], [ 5.967981233214461, 5.967981233214461, 12.11 ], [ 1.5086374881904525, 1.4753613308853553, 14.240131835727357 ], [ 4.459350256375578, 1.475349025401417, 14.24013618088247 ], [ 7.459973347821865, 1.5005577505896601, 14.207025793481462 ], [ 1.4834421567616618, 4.4759906877641535, 14.207018061540055 ], [ 4.48454839773937, 4.475985818609592, 14.207006722584556 ], [ 7.459976550932941, 4.475994104398916, 14.220677157660614 ], [ 1.5086352022397909, 7.476622173896618, 14.240159586167524 ], [ 4.459340016610818, 7.476602267298273, 14.240145677505055 ], [ 7.459962071558575, 7.451414843599116, 14.207016670630924 ], [ -0.025144380552132393, -0.00001171080574138261, 16.28141304638636 ], [ 2.9839980019559964, 0.000007619218638121579, 16.403841123015603 ], [ 5.99311758992592, 0.0000050288358969709545, 16.281406609698564 ], [ -0.0005706844098436366, 2.9845841746035973, 16.295513895170807 ], [ 2.9840120167932405, 3.00912757122406, 16.281405667707684 ], [ 5.968571321509143, 2.9845813693625947, 16.29553134094099 ], [ -0.0005788358396576307, 5.967400773081078, 16.29553224134615 ], [ 2.9840008829136657, 5.942841326466356, 16.2814512254721 ], [ 5.968575992067828, 5.967385627138067, 16.295518031442484 ], [ 2.983993820794748, -0.00000532631965887142, 18.69477615089389 ], [ 2.9839972571374958, 0.000003240024537368215, 19.832326476536604 ] ], "chemical_formula_anonymous": "ABC36", "chemical_formula_descriptive": "Ag36 C1 O1", "chemical_formula_reduced": "Ag36CO", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "C", "O" ], "elements_ratios": [ 0.9473684210526315, 0.02631578947368421, 0.02631578947368421 ], "lattice_vectors": [ [ 8.951971849822, 0, 0 ], [ 0, 8.951971849822, 0 ], [ 0, 0, 26.33 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 38, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "C", "O" ] }	-47,727.477564	-0.179363	100-atop
PengRole2020	{ "cartesian_site_positions": [ [ 0.7457613365383887, 1.230325724833231, 20.286648878631514 ], [ 3.7300105789641944, 1.230702691540324, 20.28656932094005 ], [ 6.714199791571272, 1.2303208742670382, 20.286683851284412 ], [ 2.2380180834053776, 6.118193464064366, 19.513677226256956 ], [ 5.221923264948872, 6.118222298688878, 19.513698442084316 ], [ 8.206004849000317, 6.11850357013514, 19.513727671534344 ], [ 0.746427060464758, 3.7091182847216495, 18.723684192901366 ], [ 3.7299732748379677, 3.7092456512875662, 18.72376897402706 ], [ 6.713567326613406, 3.7091320179050165, 18.72359488313839 ], [ 2.2379642530361967, 1.292241334951874, 17.782606134382114 ], [ 5.222029139960446, 1.2922233755576715, 17.78261403732692 ], [ 8.20595591502792, 1.2918239911635379, 17.78282850283747 ], [ 0.7462711918337096, 6.13095905948697, 16.93892296257339 ], [ 3.7299698424638925, 6.130851426385009, 16.938783666962475 ], [ 6.713723170270476, 6.1309330397881165, 16.939027024195035 ], [ 2.2381569544303104, 3.7017158650264825, 16.080004251025173 ], [ 5.221813603599746, 3.7017292146266874, 16.080085513824987 ], [ 8.205982995723165, 3.701984500260363, 16.079864365984804 ], [ 0.7459943117267259, 1.2572787677013135, 15.239674461376229 ], [ 3.7299849283339555, 1.2572787677013135, 15.239674461376229 ], [ 6.713984496921977, 1.2572787677013135, 15.239674461376229 ], [ 2.2379851440399388, 6.130122348923469, 14.378276627411061 ], [ 5.221984712627967, 6.130122348923469, 14.378276627411061 ], [ 8.205975329235196, 6.130122348923469, 14.378276627411061 ], [ 0.7459943117267259, 3.6936969036815315, 13.516857391194014 ], [ 3.7299849283339555, 3.6936969036815315, 13.516857391194014 ], [ 6.713984496921977, 3.6936969036815315, 13.516857391194014 ], [ 2.2379851440399388, 1.2572787677013135, 12.655459557228847 ], [ 5.221984712627967, 1.2572787677013135, 12.655459557228847 ], [ 8.205975329235196, 1.2572787677013135, 12.655459557228847 ], [ 0.7459943117267259, 6.130122348923469, 11.794061723263683 ], [ 3.7299849283339555, 6.130122348923469, 11.794061723263683 ], [ 6.713984496921977, 6.130122348923469, 11.794061723263683 ], [ 2.2379851440399388, 3.6936969036815315, 10.932642487046632 ], [ 5.221984712627967, 3.6936969036815315, 10.932642487046632 ], [ 8.205975329235196, 3.6936969036815315, 10.932642487046632 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "Ag36", "chemical_formula_reduced": "Ag", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 8.951980801803, 0, 0 ], [ 0, 7.309261717202, 0 ], [ 0, 0, 28.527096162409 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 36, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag" ] }	-47,102.038396	{ "cartesian_site_positions": [ [ 4.999863353930056, 4.9999625238736956, 5.566215621759795 ], [ 5.000136646069944, 5.0000374761263044, 4.433784378240205 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "C1 O1", "chemical_formula_reduced": "CO", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "O" ], "elements_ratios": [ 0.5, 0.5 ], "lattice_vectors": [ [ 10, 0, 0 ], [ 0, 10, 0 ], [ 0, 0, 10 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "O", "C" ] }	-626.487839	{ "cartesian_site_positions": [ [ 0.7233413655261554, 1.2209794788097144, 20.27817334876345 ], [ 3.730719088865369, 1.2680860818670028, 20.35157653304397 ], [ 6.7406319212623576, 1.2242900208972383, 20.27260677808858 ], [ 2.2430577845608046, 6.13118466247242, 19.511111244618505 ], [ 5.217060279966949, 6.128458165935676, 19.513278675165832 ], [ 8.206390726988417, 6.105319622843752, 19.506082691689986 ], [ 0.7509398820987476, 3.7119575420125797, 18.70173777070544 ], [ 3.7300323413691996, 3.724189644382553, 18.70069131031293 ], [ 6.7081968515322545, 3.712835643787939, 18.703214127561377 ], [ 2.256965831247418, 1.2934748942699812, 17.812154155826 ], [ 5.204488955021638, 1.2956958845606374, 17.807990058590196 ], [ 8.207362703418305, 1.2986691140888642, 17.7675041060176 ], [ 0.7474156726144152, 6.132342397959698, 16.9338426698902 ], [ 3.730509663841432, 6.127522351189895, 16.93130722616185 ], [ 6.712807960011803, 6.132031932270436, 16.935083302214103 ], [ 2.2363497720192718, 3.6946272898217005, 16.078471728137153 ], [ 5.223870743142591, 3.6994442949312396, 16.07546850364816 ], [ 8.205281840996536, 3.7051322765139005, 16.078388289759655 ], [ 0.7459943117267259, 1.2572787677013135, 15.239674461376229 ], [ 3.7299849283339555, 1.2572787677013135, 15.239674461376229 ], [ 6.713984496921977, 1.2572787677013135, 15.239674461376229 ], [ 2.2379851440399388, 6.130122348923469, 14.378276627411061 ], [ 5.221984712627967, 6.130122348923469, 14.378276627411061 ], [ 8.205975329235196, 6.130122348923469, 14.378276627411061 ], [ 0.7459943117267259, 3.6936969036815315, 13.516857391194014 ], [ 3.7299849283339555, 3.6936969036815315, 13.516857391194014 ], [ 6.713984496921977, 3.6936969036815315, 13.516857391194014 ], [ 2.2379851440399388, 1.2572787677013135, 12.655459557228847 ], [ 5.221984712627967, 1.2572787677013135, 12.655459557228847 ], [ 8.205975329235196, 1.2572787677013135, 12.655459557228847 ], [ 0.7459943117267259, 6.130122348923469, 11.794061723263683 ], [ 3.7299849283339555, 6.130122348923469, 11.794061723263683 ], [ 6.713984496921977, 6.130122348923469, 11.794061723263683 ], [ 2.2379851440399388, 3.6936969036815315, 10.932642487046632 ], [ 5.221984712627967, 3.6936969036815315, 10.932642487046632 ], [ 8.205975329235196, 3.6936969036815315, 10.932642487046632 ], [ 3.7890464338340277, 1.4565967262964856, 22.623056467108206 ], [ 3.8830485708229707, 1.0455189769062854, 23.680586282019956 ] ], "chemical_formula_anonymous": "ABC36", "chemical_formula_descriptive": "Ag36 C1 O1", "chemical_formula_reduced": "Ag36CO", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "C", "O" ], "elements_ratios": [ 0.9473684210526315, 0.02631578947368421, 0.02631578947368421 ], "lattice_vectors": [ [ 8.951980801803, 0, 0 ], [ 0, 7.309261717202, 0 ], [ 0, 0, 28.527096162409 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 38, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "C", "O" ] }	-47,728.731742	-0.205507	211-stepatop
PengRole2020	{ "cartesian_site_positions": [ [ 0, 0, 10.932642487046632 ], [ 2.9839906166072305, 0, 10.932642487046632 ], [ 5.967981233214461, 0, 10.932642487046632 ], [ 1.4919953083036153, 2.5842116786362523, 10.932642487046632 ], [ 4.475985924910845, 2.5842116786362523, 10.932642487046632 ], [ 7.459976541518074, 2.5842116786362523, 10.932642487046632 ], [ 2.9839906166072305, 5.168423357272505, 10.932642487046632 ], [ 5.967981233214461, 5.168423357272505, 10.932642487046632 ], [ 8.95197184982169, 5.168423357272505, 10.932642487046632 ], [ 1.491995308303615, 0.8614038928787509, 13.369060623026852 ], [ 4.4759859249108445, 0.8614038928787509, 13.369060623026852 ], [ 7.459976541518075, 0.8614038928787509, 13.369060623026852 ], [ 2.98399061660723, 3.4456155715150034, 13.369060623026852 ], [ 5.96798123321446, 3.4456155715150034, 13.369060623026852 ], [ 8.951971849821692, 3.4456155715150034, 13.369060623026852 ], [ 4.475985924910845, 6.029827250151255, 13.369060623026852 ], [ 7.459976541518075, 6.029827250151255, 13.369060623026852 ], [ 10.443967158125306, 6.029827250151255, 13.369060623026852 ], [ -0.00004067016093758503, 1.7219471112244185, 15.766975527505315 ], [ 2.981666779109169, 1.7234184979679799, 15.766956072153755 ], [ 5.96832876722357, 1.7231835742501675, 15.766233089752886 ], [ 1.4925708580811659, 4.307220978018808, 15.766412879139686 ], [ 4.475514913176707, 4.306248938659688, 15.76611714768878 ], [ 7.4579107612141815, 4.30780732390471, 15.764144133012074 ], [ 2.981959153134527, 6.89183447287657, 15.767309819425098 ], [ 5.968461801917491, 6.891673870765429, 15.766601265053255 ], [ 8.951512225380762, 6.890338807233541, 15.766649184805848 ], [ -0.0006491371617310032, 0.00037956585220483735, 18.18151918833476 ], [ 2.982657839235001, 0.000024513729467566827, 18.18175314031977 ], [ 5.9685328376200415, -0.0005329813758139108, 18.181297781921362 ], [ 1.4927370768825317, 2.583539106922418, 18.181742436752454 ], [ 4.475434176524011, 2.584628331292915, 18.181923103190005 ], [ 7.45837285481544, 2.584002619084008, 18.180702230592768 ], [ 2.9827092483253916, 5.168660443818419, 18.180459302917257 ], [ 5.968401890246518, 5.1680520604164055, 18.180166476301007 ], [ 8.951458259779837, 5.169336673441422, 18.18023105325374 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "Ag36", "chemical_formula_reduced": "Ag", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 8.951971849821, 0, 0 ], [ 4.475985924911, 7.752635035908, 0 ], [ 0, 0, 26.685716117216 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 36, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag" ] }	-47,102.503331	{ "cartesian_site_positions": [ [ 4.999863353930056, 4.9999625238736956, 5.566215621759795 ], [ 5.000136646069944, 5.0000374761263044, 4.433784378240205 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "C1 O1", "chemical_formula_reduced": "CO", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "O" ], "elements_ratios": [ 0.5, 0.5 ], "lattice_vectors": [ [ 10, 0, 0 ], [ 0, 10, 0 ], [ 0, 0, 10 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "O", "C" ] }	-626.487839	{ "cartesian_site_positions": [ [ 0, 0, 10.932642487046632 ], [ 2.9839906166072305, 0, 10.932642487046632 ], [ 5.967981233214461, 0, 10.932642487046632 ], [ 1.4919953083036153, 2.5842116786362523, 10.932642487046632 ], [ 4.475985924910845, 2.5842116786362523, 10.932642487046632 ], [ 7.459976541518074, 2.5842116786362523, 10.932642487046632 ], [ 2.9839906166072305, 5.168423357272505, 10.932642487046632 ], [ 5.967981233214461, 5.168423357272505, 10.932642487046632 ], [ 8.95197184982169, 5.168423357272505, 10.932642487046632 ], [ 1.491995308303615, 0.8614038928787509, 13.369060623026852 ], [ 4.4759859249108445, 0.8614038928787509, 13.369060623026852 ], [ 7.459976541518075, 0.8614038928787509, 13.369060623026852 ], [ 2.98399061660723, 3.4456155715150034, 13.369060623026852 ], [ 5.96798123321446, 3.4456155715150034, 13.369060623026852 ], [ 8.951971849821692, 3.4456155715150034, 13.369060623026852 ], [ 4.475985924910845, 6.029827250151255, 13.369060623026852 ], [ 7.459976541518075, 6.029827250151255, 13.369060623026852 ], [ 10.443967158125306, 6.029827250151255, 13.369060623026852 ], [ -0.0008872106381147657, 1.7168331090781705, 15.758330222331267 ], [ 2.9921256043926494, 1.7287523641215337, 15.79097026349405 ], [ 5.957250709800019, 1.729304149994574, 15.790691389577033 ], [ 1.4875828215861067, 4.310162382363361, 15.770351574654772 ], [ 4.475153062044242, 4.297823623177725, 15.790485317740034 ], [ 7.461694567133168, 4.3100616712239335, 15.769918562729584 ], [ 2.9887557198773, 6.895450350062585, 15.758311406550401 ], [ 5.961410952951833, 6.895376088056979, 15.758142275449378 ], [ 8.95077913449765, 6.888767609633218, 15.770276014864745 ], [ -0.001094044444024251, 0.0011674534544027582, 18.207940634353506 ], [ 2.9731362373061248, -0.01577095199765226, 18.188567565426002 ], [ 5.9777408673106915, -0.016205467931917406, 18.18737597465134 ], [ 1.4714631549593833, 2.584965298962079, 18.1888149116107 ], [ 4.474550557292121, 2.5857547311483686, 18.233116869143434 ], [ 7.479579253117764, 2.5848523808014665, 18.18651644302392 ], [ 2.97341646219634, 5.187291132204127, 18.18822715927586 ], [ 5.976965376292796, 5.187287184720438, 18.18676761758597 ], [ 8.950743717540462, 5.170364655629779, 18.21068746459263 ], [ 4.462576630827872, 2.5975481383432673, 20.563575459996695 ], [ 4.414346494828471, 2.6192652290732217, 21.69863443714104 ] ], "chemical_formula_anonymous": "ABC36", "chemical_formula_descriptive": "Ag36 C1 O1", "chemical_formula_reduced": "Ag36CO", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "C", "O" ], "elements_ratios": [ 0.9473684210526315, 0.02631578947368421, 0.02631578947368421 ], "lattice_vectors": [ [ 8.951971849821, 0, 0 ], [ 4.475985924911, 7.752635035908, 0 ], [ 0, 0, 26.685716117216 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 38, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "C", "O" ] }	-47,729.031403	-0.040233	111-atop
PengRole2020	{ "cartesian_site_positions": [ [ 0.7457613365383887, 1.230325724833231, 20.286648878631514 ], [ 3.7300105789641944, 1.230702691540324, 20.28656932094005 ], [ 6.714199791571272, 1.2303208742670382, 20.286683851284412 ], [ 2.2380180834053776, 6.118193464064366, 19.513677226256956 ], [ 5.221923264948872, 6.118222298688878, 19.513698442084316 ], [ 8.206004849000317, 6.11850357013514, 19.513727671534344 ], [ 0.746427060464758, 3.7091182847216495, 18.723684192901366 ], [ 3.7299732748379677, 3.7092456512875662, 18.72376897402706 ], [ 6.713567326613406, 3.7091320179050165, 18.72359488313839 ], [ 2.2379642530361967, 1.292241334951874, 17.782606134382114 ], [ 5.222029139960446, 1.2922233755576715, 17.78261403732692 ], [ 8.20595591502792, 1.2918239911635379, 17.78282850283747 ], [ 0.7462711918337096, 6.13095905948697, 16.93892296257339 ], [ 3.7299698424638925, 6.130851426385009, 16.938783666962475 ], [ 6.713723170270476, 6.1309330397881165, 16.939027024195035 ], [ 2.2381569544303104, 3.7017158650264825, 16.080004251025173 ], [ 5.221813603599746, 3.7017292146266874, 16.080085513824987 ], [ 8.205982995723165, 3.701984500260363, 16.079864365984804 ], [ 0.7459943117267259, 1.2572787677013135, 15.239674461376229 ], [ 3.7299849283339555, 1.2572787677013135, 15.239674461376229 ], [ 6.713984496921977, 1.2572787677013135, 15.239674461376229 ], [ 2.2379851440399388, 6.130122348923469, 14.378276627411061 ], [ 5.221984712627967, 6.130122348923469, 14.378276627411061 ], [ 8.205975329235196, 6.130122348923469, 14.378276627411061 ], [ 0.7459943117267259, 3.6936969036815315, 13.516857391194014 ], [ 3.7299849283339555, 3.6936969036815315, 13.516857391194014 ], [ 6.713984496921977, 3.6936969036815315, 13.516857391194014 ], [ 2.2379851440399388, 1.2572787677013135, 12.655459557228847 ], [ 5.221984712627967, 1.2572787677013135, 12.655459557228847 ], [ 8.205975329235196, 1.2572787677013135, 12.655459557228847 ], [ 0.7459943117267259, 6.130122348923469, 11.794061723263683 ], [ 3.7299849283339555, 6.130122348923469, 11.794061723263683 ], [ 6.713984496921977, 6.130122348923469, 11.794061723263683 ], [ 2.2379851440399388, 3.6936969036815315, 10.932642487046632 ], [ 5.221984712627967, 3.6936969036815315, 10.932642487046632 ], [ 8.205975329235196, 3.6936969036815315, 10.932642487046632 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "Ag36", "chemical_formula_reduced": "Ag", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 8.951980801803, 0, 0 ], [ 0, 7.309261717202, 0 ], [ 0, 0, 28.527096162409 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 36, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag" ] }	-47,102.038396	{ "cartesian_site_positions": [ [ 4.999999765932533, 5.000000385018284, 5.36889462553125 ], [ 5.000000234067467, 4.999999614981716, 4.631105374468751 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H2", "dimension_types": [ 1, 1, 1 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 10, 0, 0 ], [ 0, 10, 0 ], [ 0, 0, 10 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ] }	-32.941826	{ "cartesian_site_positions": [ [ 0.7482341960848927, 1.2731226793713006, 20.390863365723554 ], [ 3.7269817502051925, 1.27310542489251, 20.390723016572746 ], [ 6.713202769644291, 1.260583299964611, 20.285881277853708 ], [ 2.237731634559262, 6.129227875049963, 19.48529549106023 ], [ 5.22149544408475, 6.14657781906577, 19.51815280176675 ], [ 8.205244708315863, 6.146461320256559, 19.51826216074115 ], [ 0.7334867890218603, 3.73743556637277, 18.686549608715378 ], [ 3.742030636419773, 3.7375790332819996, 18.68642632698674 ], [ 6.713177197270853, 3.7326733079743626, 18.713826852153147 ], [ 2.2377399931642468, 1.3133552621171594, 17.784977151674806 ], [ 5.197702248374896, 1.306146949655743, 17.821727362136937 ], [ 8.22926397593255, 1.3058849947372972, 17.82220819066056 ], [ 0.7436198256478916, 6.151709961800705, 16.943707943766395 ], [ 3.7321676477895913, 6.152038254348532, 16.943033564520487 ], [ 6.713367842250942, 6.139603693384557, 16.933943336327467 ], [ 2.238231983921705, 3.7082079978403923, 16.081513714491575 ], [ 5.230415435975915, 3.699381212912428, 16.07800259719821 ], [ 8.196829480356683, 3.6995434453286107, 16.078866006774206 ], [ 0.7459943117267259, 1.2572787677013135, 15.239674461376229 ], [ 3.7299849283339555, 1.2572787677013135, 15.239674461376229 ], [ 6.713984496921977, 1.2572787677013135, 15.239674461376229 ], [ 2.2379851440399388, 6.130122348923469, 14.378276627411061 ], [ 5.221984712627967, 6.130122348923469, 14.378276627411061 ], [ 8.205975329235196, 6.130122348923469, 14.378276627411061 ], [ 0.7459943117267259, 3.6936969036815315, 13.516857391194014 ], [ 3.7299849283339555, 3.6936969036815315, 13.516857391194014 ], [ 6.713984496921977, 3.6936969036815315, 13.516857391194014 ], [ 2.2379851440399388, 1.2572787677013135, 12.655459557228847 ], [ 5.221984712627967, 1.2572787677013135, 12.655459557228847 ], [ 8.205975329235196, 1.2572787677013135, 12.655459557228847 ], [ 0.7459943117267259, 6.130122348923469, 11.794061723263683 ], [ 3.7299849283339555, 6.130122348923469, 11.794061723263683 ], [ 6.713984496921977, 6.130122348923469, 11.794061723263683 ], [ 2.2379851440399388, 3.6936969036815315, 10.932642487046632 ], [ 5.221984712627967, 3.6936969036815315, 10.932642487046632 ], [ 8.205975329235196, 3.6936969036815315, 10.932642487046632 ], [ 2.2376966601541386, 1.3649158899492895, 21.48098766599297 ] ], "chemical_formula_anonymous": "AB36", "chemical_formula_descriptive": "Ag36 H1", "chemical_formula_reduced": "Ag36H", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "H" ], "elements_ratios": [ 0.972972972972973, 0.02702702702702703 ], "lattice_vectors": [ [ 8.951980801803, 0, 0 ], [ 0, 7.309261717202, 0 ], [ 0, 0, 28.527096162409 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 37, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "H" ] }	-47,118.114065	0.395244	211-stepbridge
PengRole2020	{ "cartesian_site_positions": [ [ 0.7457613365383887, 1.230325724833231, 20.286648878631514 ], [ 3.7300105789641944, 1.230702691540324, 20.28656932094005 ], [ 6.714199791571272, 1.2303208742670382, 20.286683851284412 ], [ 2.2380180834053776, 6.118193464064366, 19.513677226256956 ], [ 5.221923264948872, 6.118222298688878, 19.513698442084316 ], [ 8.206004849000317, 6.11850357013514, 19.513727671534344 ], [ 0.746427060464758, 3.7091182847216495, 18.723684192901366 ], [ 3.7299732748379677, 3.7092456512875662, 18.72376897402706 ], [ 6.713567326613406, 3.7091320179050165, 18.72359488313839 ], [ 2.2379642530361967, 1.292241334951874, 17.782606134382114 ], [ 5.222029139960446, 1.2922233755576715, 17.78261403732692 ], [ 8.20595591502792, 1.2918239911635379, 17.78282850283747 ], [ 0.7462711918337096, 6.13095905948697, 16.93892296257339 ], [ 3.7299698424638925, 6.130851426385009, 16.938783666962475 ], [ 6.713723170270476, 6.1309330397881165, 16.939027024195035 ], [ 2.2381569544303104, 3.7017158650264825, 16.080004251025173 ], [ 5.221813603599746, 3.7017292146266874, 16.080085513824987 ], [ 8.205982995723165, 3.701984500260363, 16.079864365984804 ], [ 0.7459943117267259, 1.2572787677013135, 15.239674461376229 ], [ 3.7299849283339555, 1.2572787677013135, 15.239674461376229 ], [ 6.713984496921977, 1.2572787677013135, 15.239674461376229 ], [ 2.2379851440399388, 6.130122348923469, 14.378276627411061 ], [ 5.221984712627967, 6.130122348923469, 14.378276627411061 ], [ 8.205975329235196, 6.130122348923469, 14.378276627411061 ], [ 0.7459943117267259, 3.6936969036815315, 13.516857391194014 ], [ 3.7299849283339555, 3.6936969036815315, 13.516857391194014 ], [ 6.713984496921977, 3.6936969036815315, 13.516857391194014 ], [ 2.2379851440399388, 1.2572787677013135, 12.655459557228847 ], [ 5.221984712627967, 1.2572787677013135, 12.655459557228847 ], [ 8.205975329235196, 1.2572787677013135, 12.655459557228847 ], [ 0.7459943117267259, 6.130122348923469, 11.794061723263683 ], [ 3.7299849283339555, 6.130122348923469, 11.794061723263683 ], [ 6.713984496921977, 6.130122348923469, 11.794061723263683 ], [ 2.2379851440399388, 3.6936969036815315, 10.932642487046632 ], [ 5.221984712627967, 3.6936969036815315, 10.932642487046632 ], [ 8.205975329235196, 3.6936969036815315, 10.932642487046632 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "Ag36", "chemical_formula_reduced": "Ag", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 8.951980801803, 0, 0 ], [ 0, 7.309261717202, 0 ], [ 0, 0, 28.527096162409 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 36, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag" ] }	-47,102.038396	{ "cartesian_site_positions": [ [ 4.999863353930056, 4.9999625238736956, 5.566215621759795 ], [ 5.000136646069944, 5.0000374761263044, 4.433784378240205 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "C1 O1", "chemical_formula_reduced": "CO", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "O" ], "elements_ratios": [ 0.5, 0.5 ], "lattice_vectors": [ [ 10, 0, 0 ], [ 0, 10, 0 ], [ 0, 0, 10 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "O", "C" ] }	-626.487839	{ "cartesian_site_positions": [ [ 0.6906104939839978, 1.2269004900959313, 20.328996150521423 ], [ 3.7824437740263166, 1.2269881255441821, 20.328608799925075 ], [ 6.712570105893333, 1.2143848651488596, 20.302214924295388 ], [ 2.2366171988375187, 6.0732004280436085, 19.461947624023697 ], [ 5.214027215365257, 6.105006186498793, 19.51601025527995 ], [ 8.211175464526498, 6.104981912077878, 19.516081088938876 ], [ 0.7336432114250893, 3.687362673624221, 18.686612877281657 ], [ 3.7400271066790536, 3.6874608502579163, 18.68653483384373 ], [ 6.712815494983091, 3.708313045092388, 18.706019173127586 ], [ 2.236965784888314, 1.2789147383532227, 17.783890816373162 ], [ 5.212583587373346, 1.284733587072802, 17.79944736832656 ], [ 8.213373478586048, 1.2846826988918352, 17.799518300402305 ], [ 0.7386474332258575, 6.12881782200275, 16.932536252691598 ], [ 3.7357741221023515, 6.128835565138373, 16.932553199893913 ], [ 6.713181563471167, 6.1300153281867304, 16.942188970845088 ], [ 2.237570233649902, 3.7041916852286474, 16.0788878136478 ], [ 5.225901432075024, 3.6968490390589013, 16.077366596173416 ], [ 8.201171349707213, 3.6968439062270977, 16.07736970896207 ], [ 0.7459943117267259, 1.2572787677013135, 15.239674461376229 ], [ 3.7299849283339555, 1.2572787677013135, 15.239674461376229 ], [ 6.713984496921977, 1.2572787677013135, 15.239674461376229 ], [ 2.2379851440399388, 6.130122348923469, 14.378276627411061 ], [ 5.221984712627967, 6.130122348923469, 14.378276627411061 ], [ 8.205975329235196, 6.130122348923469, 14.378276627411061 ], [ 0.7459943117267259, 3.6936969036815315, 13.516857391194014 ], [ 3.7299849283339555, 3.6936969036815315, 13.516857391194014 ], [ 6.713984496921977, 3.6936969036815315, 13.516857391194014 ], [ 2.2379851440399388, 1.2572787677013135, 12.655459557228847 ], [ 5.221984712627967, 1.2572787677013135, 12.655459557228847 ], [ 8.205975329235196, 1.2572787677013135, 12.655459557228847 ], [ 0.7459943117267259, 6.130122348923469, 11.794061723263683 ], [ 3.7299849283339555, 6.130122348923469, 11.794061723263683 ], [ 6.713984496921977, 6.130122348923469, 11.794061723263683 ], [ 2.2379851440399388, 3.6936969036815315, 10.932642487046632 ], [ 5.221984712627967, 3.6936969036815315, 10.932642487046632 ], [ 8.205975329235196, 3.6936969036815315, 10.932642487046632 ], [ 2.2372161906736863, 1.4030184112332682, 22.16891306232647 ], [ 2.237430040833153, 1.386911499282607, 23.31486555114247 ] ], "chemical_formula_anonymous": "ABC36", "chemical_formula_descriptive": "Ag36 C1 O1", "chemical_formula_reduced": "Ag36CO", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "C", "O" ], "elements_ratios": [ 0.9473684210526315, 0.02631578947368421, 0.02631578947368421 ], "lattice_vectors": [ [ 8.951980801803, 0, 0 ], [ 0, 7.309261717202, 0 ], [ 0, 0, 28.527096162409 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 38, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "C", "O" ] }	-47,728.601044	-0.074809	211-stepbridge
PengRole2020	{ "cartesian_site_positions": [ [ 0, 0, 10.932642487046632 ], [ 2.9839906166072305, 0, 10.932642487046632 ], [ 5.967981233214461, 0, 10.932642487046632 ], [ 1.4919953083036153, 2.5842116786362523, 10.932642487046632 ], [ 4.475985924910845, 2.5842116786362523, 10.932642487046632 ], [ 7.459976541518074, 2.5842116786362523, 10.932642487046632 ], [ 2.9839906166072305, 5.168423357272505, 10.932642487046632 ], [ 5.967981233214461, 5.168423357272505, 10.932642487046632 ], [ 8.95197184982169, 5.168423357272505, 10.932642487046632 ], [ 1.491995308303615, 0.8614038928787509, 13.369060623026852 ], [ 4.4759859249108445, 0.8614038928787509, 13.369060623026852 ], [ 7.459976541518075, 0.8614038928787509, 13.369060623026852 ], [ 2.98399061660723, 3.4456155715150034, 13.369060623026852 ], [ 5.96798123321446, 3.4456155715150034, 13.369060623026852 ], [ 8.951971849821692, 3.4456155715150034, 13.369060623026852 ], [ 4.475985924910845, 6.029827250151255, 13.369060623026852 ], [ 7.459976541518075, 6.029827250151255, 13.369060623026852 ], [ 10.443967158125306, 6.029827250151255, 13.369060623026852 ], [ -0.00004067016093758503, 1.7219471112244185, 15.766975527505315 ], [ 2.981666779109169, 1.7234184979679799, 15.766956072153755 ], [ 5.96832876722357, 1.7231835742501675, 15.766233089752886 ], [ 1.4925708580811659, 4.307220978018808, 15.766412879139686 ], [ 4.475514913176707, 4.306248938659688, 15.76611714768878 ], [ 7.4579107612141815, 4.30780732390471, 15.764144133012074 ], [ 2.981959153134527, 6.89183447287657, 15.767309819425098 ], [ 5.968461801917491, 6.891673870765429, 15.766601265053255 ], [ 8.951512225380762, 6.890338807233541, 15.766649184805848 ], [ -0.0006491371617310032, 0.00037956585220483735, 18.18151918833476 ], [ 2.982657839235001, 0.000024513729467566827, 18.18175314031977 ], [ 5.9685328376200415, -0.0005329813758139108, 18.181297781921362 ], [ 1.4927370768825317, 2.583539106922418, 18.181742436752454 ], [ 4.475434176524011, 2.584628331292915, 18.181923103190005 ], [ 7.45837285481544, 2.584002619084008, 18.180702230592768 ], [ 2.9827092483253916, 5.168660443818419, 18.180459302917257 ], [ 5.968401890246518, 5.1680520604164055, 18.180166476301007 ], [ 8.951458259779837, 5.169336673441422, 18.18023105325374 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "Ag36", "chemical_formula_reduced": "Ag", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 8.951971849821, 0, 0 ], [ 4.475985924911, 7.752635035908, 0 ], [ 0, 0, 26.685716117216 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 36, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag" ] }	-47,102.503331	{ "cartesian_site_positions": [ [ 4.999999765932533, 5.000000385018284, 5.36889462553125 ], [ 5.000000234067467, 4.999999614981716, 4.631105374468751 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H2", "dimension_types": [ 1, 1, 1 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 10, 0, 0 ], [ 0, 10, 0 ], [ 0, 0, 10 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ] }	-32.941826	{ "cartesian_site_positions": [ [ 0, 0, 10.932642487046632 ], [ 2.9839906166072305, 0, 10.932642487046632 ], [ 5.967981233214461, 0, 10.932642487046632 ], [ 1.4919953083036153, 2.5842116786362523, 10.932642487046632 ], [ 4.475985924910845, 2.5842116786362523, 10.932642487046632 ], [ 7.459976541518074, 2.5842116786362523, 10.932642487046632 ], [ 2.9839906166072305, 5.168423357272505, 10.932642487046632 ], [ 5.967981233214461, 5.168423357272505, 10.932642487046632 ], [ 8.95197184982169, 5.168423357272505, 10.932642487046632 ], [ 1.491995308303615, 0.8614038928787509, 13.369060623026852 ], [ 4.4759859249108445, 0.8614038928787509, 13.369060623026852 ], [ 7.459976541518075, 0.8614038928787509, 13.369060623026852 ], [ 2.98399061660723, 3.4456155715150034, 13.369060623026852 ], [ 5.96798123321446, 3.4456155715150034, 13.369060623026852 ], [ 8.951971849821692, 3.4456155715150034, 13.369060623026852 ], [ 4.475985924910845, 6.029827250151255, 13.369060623026852 ], [ 7.459976541518075, 6.029827250151255, 13.369060623026852 ], [ 10.443967158125306, 6.029827250151255, 13.369060623026852 ], [ -0.001476065456327751, 1.7241416070261668, 15.768455789818962 ], [ 2.9862592792893095, 1.7240965020407584, 15.768255201490492 ], [ 5.968352690248815, 1.7221719232832113, 15.765987010157675 ], [ 1.4924792803983449, 4.2828971033180885, 15.788636794744944 ], [ 4.475633046718642, 4.307641687633331, 15.765990817453456 ], [ 7.461054464848992, 4.3076274677014394, 15.765973750723877 ], [ 3.005721524927681, 6.903744955192408, 15.788608795991976 ], [ 5.968416012655157, 6.889260431037246, 15.7684419187745 ], [ 8.931343666350859, 6.903661219332824, 15.788624732885987 ], [ -0.0088335465306805, -0.005149392543607456, 18.260471643520898 ], [ 2.9952737478538976, -0.005339745330123057, 18.260356101828307 ], [ 5.969196984724389, -0.00254940010566376, 18.189645655325133 ], [ 1.4930596015950088, 2.59658116254565, 18.26036210246072 ], [ 4.494372241452961, 2.594789338993725, 18.187431532872083 ], [ 7.443394806421733, 2.5947191511880128, 18.187495331924133 ], [ 2.9824208506222485, 5.170682291807151, 18.189657923868985 ], [ 5.968825981540298, 5.148749820630185, 18.187495498799212 ], [ 8.955352453987523, 5.170317227620917, 18.18957641303082 ], [ 1.4936562000832938, 0.8622960674035038, 19.15776351151374 ] ], "chemical_formula_anonymous": "AB36", "chemical_formula_descriptive": "Ag36 H1", "chemical_formula_reduced": "Ag36H", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "H" ], "elements_ratios": [ 0.972972972972973, 0.02702702702702703 ], "lattice_vectors": [ [ 8.951971849821, 0, 0 ], [ 4.475985924911, 7.752635035908, 0 ], [ 0, 0, 26.685716117216 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 37, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "H" ] }	-47,118.481984	0.49226	111-fcc
PengRole2020	{ "cartesian_site_positions": [ [ 0.9014784586383174, -0.9014574761848948, -8.09208417332858 ], [ 0.9003269269256674, -2.7012477972512823, -9.90832222530923 ], [ 2.7015229024031333, -2.7015117465571725, -8.159522478144922 ], [ 2.701249609349345, -0.9003048996130566, -9.908313032823651 ], [ 0.9012106080916901, -0.9011822466648532, -11.7133553128817 ], [ 0.9003498537849427, -2.7013477007433373, -13.454295982885071 ], [ 2.7011031734610844, -2.7011056804356666, -11.705527435121573 ], [ 2.7013396359914363, -0.9003039017096935, -13.45431079972888 ], [ 0.9015459027983244, -4.501792355118052, -8.091064265211045 ], [ 0.9003166111723038, -6.299025180645236, -9.908321764851069 ], [ 2.7014858794350536, -6.298856541408974, -8.159164328987496 ], [ 2.701264476817215, -4.500095823563772, -9.908366985015482 ], [ 0.9012712053548, -4.501416043059067, -11.7133581697222 ], [ 0.9003203421842522, -6.298971648344575, -13.455517829627619 ], [ 2.701063393807006, -6.299100927311408, -11.705816715670949 ], [ 2.7012954756252685, -4.500115956803355, -13.455101188051902 ], [ 0.9014993754942857, -8.096159640312681, -8.091615371674525 ], [ 0.9003269487293558, -9.898806900293666, -9.908328716431573 ], [ 2.701550579283254, -9.898696836122392, -8.159947816330988 ], [ 2.701249807391531, -8.098929535452353, -9.90835191754821 ], [ 0.9012370828902043, -8.096819678766373, -11.71339946342211 ], [ 0.9003633917396457, -9.898758501824657, -13.453344500892248 ], [ 2.7011186429521286, -9.89887173876295, -11.70533864069542 ], [ 2.7013158113223463, -8.09891828450105, -13.454755064071799 ], [ 4.5018008454655085, -0.9015229217486495, -8.091056805050352 ], [ 4.500075960220353, -2.7012611710891425, -9.908366972014878 ], [ 6.298815157771113, -2.7014787694194946, -8.159133565863746 ], [ 6.29900266566018, -0.9002941410895302, -9.908303687282977 ], [ 4.501374233117944, -0.9012438187778168, -11.713359868388997 ], [ 4.500064435623972, -2.7013036726639448, -13.455085762779737 ], [ 6.2990661296073105, -2.701066604698901, -11.705780954647658 ], [ 6.298899920270428, -0.9002763886490149, -13.455454754199337 ], [ 4.501968641043837, -4.50196339425437, -8.09005599283841 ], [ 4.5000739414518955, -6.299019329644285, -9.90839939001158 ], [ 6.298839502238033, -6.298882870896048, -8.1587904179664 ], [ 6.298994237544871, -4.5000931587016675, -9.908391482151227 ], [ 4.501498601084751, -4.501541861235497, -11.713490616111951 ], [ 4.500045111599672, -6.29898697185076, -13.45641386634045 ], [ 6.299097622560557, -6.299131796614994, -11.706089196132757 ], [ 6.298914975046958, -4.500097698589828, -13.456349060370844 ], [ 4.501866361884414, -8.09594017776186, -8.090585921054021 ], [ 4.500086659366622, -9.898795364176463, -9.908360987090866 ], [ 6.298810363372856, -9.898695482260395, -8.159561466638575 ], [ 6.2990004471886145, -8.098935303011576, -9.908360625747632 ], [ 4.501428544442162, -8.09664649908639, -11.713472476006253 ], [ 4.500083120839947, -9.898789965769245, -13.454058721418152 ], [ 6.299060462296259, -9.898882839898116, -11.705564967249874 ], [ 6.298900832965792, -8.09894793189675, -13.455968252576646 ], [ 8.096150787219527, -0.9014777662503359, -8.09163813473129 ], [ 8.098926872691843, -2.701247861837163, -9.908332610876029 ], [ 9.898737720546274, -2.7015394139902624, -8.159924766935815 ], [ 9.898829737482144, -0.9003048269791006, -9.908312756705298 ], [ 8.096820770363328, -0.9012082697141757, -11.713402499249389 ], [ 8.09892085796482, -2.7013253565434683, -13.454623693167152 ], [ 9.898907566478027, -2.7011213980477478, -11.705308149960413 ], [ 9.89883055432179, -0.9003186276480987, -13.453278827194957 ], [ 8.09593083043677, -4.501857973822952, -8.090620997551227 ], [ 8.098930876644564, -6.299025387375448, -9.908342093999075 ], [ 9.898737309910187, -6.298853566930923, -8.15958057420899 ], [ 9.898818500680028, -4.500103851056675, -9.908353410744331 ], [ 8.09664688885753, -4.5014733598433745, -11.713469434618572 ], [ 8.09895137485415, -6.298974160227294, -13.455919775563599 ], [ 9.898915846953736, -6.299093839233667, -11.705566219230425 ], [ 9.89886165540857, -4.50013411669284, -13.453993762881977 ], [ 8.09606064407413, -8.096071098497966, -8.091164725086106 ], [ 8.098915436791582, -9.898797243701107, -9.908332680205364 ], [ 9.898722623931594, -9.898678639422755, -8.160339038990742 ], [ 9.898819994709187, -8.098919588096232, -9.908353042431532 ], [ 8.096745228261211, -8.096744703137599, -11.713469203326271 ], [ 8.098879801089364, -9.898777131853077, -13.453641376910934 ], [ 9.898907180129273, -9.898874122105353, -11.70515767012028 ], [ 9.898851384393641, -8.098877834257179, -13.453685191948614 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ga18 Ni54", "chemical_formula_reduced": "GaNi3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ga", "Ni" ], "elements_ratios": [ 0.25, 0.75 ], "lattice_vectors": [ [ 10.799483203124998, -1.3225552537152635e-15, -1.3225552537152635e-15 ], [ -6.6127762685763175e-16, -10.799483203124998, -8.098315290789564e-32 ], [ 8.282682013190134e-16, -1.3225552537152635e-15, -21.598966406249996 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 72, "species": [ { "attached": null, "chemical_symbols": [ "Ga" ], "concentration": [ 1 ], "mass": null, "name": "Ga", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni" ] }	-117,441.283329	{ "cartesian_site_positions": [ [ 4.999863353930056, 4.9999625238736956, 5.566215621759795 ], [ 5.000136646069944, 5.0000374761263044, 4.433784378240205 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "C1 O1", "chemical_formula_reduced": "CO", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "O" ], "elements_ratios": [ 0.5, 0.5 ], "lattice_vectors": [ [ 10, 0, 0 ], [ 0, 10, 0 ], [ 0, 0, 10 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "O", "C" ] }	-626.487839	{ "cartesian_site_positions": [ [ 0.9000428016180435, -0.901173182138934, -8.12347946377229 ], [ 0.9011601056175668, -2.700397244430028, -9.935152634038472 ], [ 2.7029890860929013, -2.67013543192383, -8.198123361333401 ], [ 2.7027119887009423, -0.9002718717320037, -9.956488265590286 ], [ 0.9002519020726228, -0.9014854797162701, -11.73231326065135 ], [ 0.901157450855848, -2.7064961806135552, -13.463246479686466 ], [ 2.701926307590148, -2.716970432892811, -11.720763893031872 ], [ 2.7014192293952677, -0.9004918334428004, -13.458193690553768 ], [ 0.8901734881917078, -4.482694427411469, -8.125421382868064 ], [ 0.9233296635075725, -6.298261208967833, -9.889530245567 ], [ 2.7020235957300933, -6.297667349291572, -7.934329286463109 ], [ 2.702573772538322, -4.5212914869227285, -9.888725609993834 ], [ 0.9060496342217896, -4.507865304781676, -11.720752806077707 ], [ 0.9057181749089736, -6.299159540966304, -13.468514315594884 ], [ 2.702055402375759, -6.298735602621996, -11.706120028733439 ], [ 2.7012953366735735, -4.505799884059678, -13.469624247262267 ], [ 0.8899251764169374, -8.111395691356302, -8.126862988202495 ], [ 0.9011993104025176, -9.899416204517978, -9.934870921178428 ], [ 2.702988869656522, -9.928157604305982, -8.199194437651945 ], [ 2.7025219002373904, -8.076838926919484, -9.889147252726865 ], [ 0.9061226616568329, -8.091235919525033, -11.720223902661473 ], [ 0.9011818166986986, -9.894160692723792, -13.461361811369425 ], [ 2.701919120372328, -9.883687848775388, -11.720050281452076 ], [ 2.7012889297717826, -8.093354606875529, -13.46802563801093 ], [ 4.506044500226888, -0.901214116401098, -8.12005055021441 ], [ 4.501077821289564, -2.7006316468142155, -9.935233511600945 ], [ 6.295715348009083, -2.705792562397579, -8.178910445652601 ], [ 6.300790287480014, -0.9004801286534971, -9.924265305319913 ], [ 4.503601121558755, -0.901527761999871, -11.73383909992626 ], [ 4.499556281892844, -2.706238761671217, -13.466390615710703 ], [ 6.301128085622112, -2.7002909691937838, -11.724274156915975 ], [ 6.301552229974536, -0.9004115443200532, -13.473886578520927 ], [ 4.517613348122524, -4.483662982746436, -8.122033677101804 ], [ 4.478168067759506, -6.298225776997453, -9.888351179962669 ], [ 6.327221450714582, -6.298285746467238, -8.19555627343396 ], [ 6.299729672599936, -4.500786639141412, -9.934584549615426 ], [ 4.496200865230428, -4.507998066477197, -11.72208342852438 ], [ 4.494951124415913, -6.299237651586335, -13.472087997914619 ], [ 6.283727596984812, -6.299069917499493, -11.721704276285639 ], [ 6.2945555014546075, -4.501485131474868, -13.468449091673651 ], [ 4.517721442765661, -8.110298935234438, -8.12354772537602 ], [ 4.501065307395154, -9.899165089294101, -9.934954750102946 ], [ 6.294966043601896, -9.894084614680253, -8.179733957374564 ], [ 6.299714673289196, -8.097621669188866, -9.934530206174305 ], [ 4.495980112446173, -8.091150046456175, -11.721484405098064 ], [ 4.499584493121665, -9.894357069973163, -13.464453075025542 ], [ 6.301227591954259, -9.900113401551524, -11.723302807490807 ], [ 6.294401662068566, -8.098019939873742, -13.466915597144459 ], [ 8.096430914414102, -0.9012752103851744, -8.113291171962672 ], [ 8.098577079643775, -2.701154624169082, -9.924101172792124 ], [ 9.902373027795207, -2.7062303130279544, -8.180706692104078 ], [ 9.897255842515529, -0.9005079943650431, -9.923772606704347 ], [ 8.096549028773008, -0.9015052216012269, -11.727083385512156 ], [ 8.09910081413506, -2.7001254840444786, -13.472823864770614 ], [ 9.896762053460968, -2.699997655077082, -11.722278364962927 ], [ 9.896959642453476, -0.9005046740144477, -13.469511090236502 ], [ 8.096464159667256, -4.500549336810792, -8.118351006670308 ], [ 8.09873851365125, -6.2986217557164546, -9.953932934396722 ], [ 9.872903895785294, -6.298237963583507, -8.197967695064923 ], [ 9.89831713017828, -4.500546262042329, -9.934348003635645 ], [ 8.09618936988216, -4.501698784751559, -11.733548515966135 ], [ 8.098940543850192, -6.299306850186706, -13.46160041825092 ], [ 9.913186828712055, -6.298989696760211, -11.720101892651241 ], [ 9.903117954308827, -4.501387383441387, -13.46397350957121 ], [ 8.096569414707572, -8.096762244949108, -8.120118879922309 ], [ 8.098567085387135, -9.89909437677568, -9.92374788236866 ], [ 9.903058405553043, -9.893746223925731, -8.181567928783487 ], [ 9.898337317508496, -8.097812228103207, -9.934308064685766 ], [ 8.096306422971429, -8.096880927615151, -11.732866654066875 ], [ 8.099065318038768, -9.900262070570278, -13.47088443536867 ], [ 9.896653552648988, -9.900448814846317, -11.721363332724263 ], [ 9.90326889908901, -8.097971104239619, -13.462529720099994 ], [ 2.680832985118631, -6.306121069768101, -5.0045727330449825 ], [ 2.6915205158377167, -6.302075997540501, -6.155953860025025 ] ], "chemical_formula_anonymous": "ABC18D54", "chemical_formula_descriptive": "Ga18 Ni54 C1 O1", "chemical_formula_reduced": "CGa18Ni54O", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "Ga", "Ni", "O" ], "elements_ratios": [ 0.013513513513513514, 0.24324324324324326, 0.7297297297297297, 0.013513513513513514 ], "lattice_vectors": [ [ 10.799483203124998, -1.3225552537152635e-15, -1.3225552537152635e-15 ], [ -6.6127762685763175e-16, -10.799483203124998, -8.098315290789564e-32 ], [ 8.282682013190134e-16, -1.3225552537152635e-15, -21.598966406249996 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 74, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ga" ], "concentration": [ 1 ], "mass": null, "name": "Ga", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni", "O", "C" ] }	-118,069.209126	-1.437958	100-NiGa
DickensElectronic2018	{ "cartesian_site_positions": [ [ 0, 0, 10.000000000000002 ], [ 1.8920387338699998, 1.8920387338699995, 11.89203873387 ], [ 1.8920387338699998, 1.8920387338699998, 10.000000000000002 ], [ 0, 1.8920387338699995, 11.89203873387 ], [ 1.8920387338699998, -1.1585395896483532e-16, 11.89203873387 ], [ 3.7840774677399995, 0, 10.000000000000002 ], [ 5.67611620161, 1.8920387338699995, 11.89203873387 ], [ 5.67611620161, 1.8920387338699998, 10.000000000000002 ], [ 3.7840774677399995, 1.8920387338699995, 11.89203873387 ], [ 5.67611620161, -1.1585395896483532e-16, 11.89203873387 ], [ 0, 3.7840774677399995, 10.000000000000002 ], [ 1.8920387338699998, 5.67611620161, 11.89203873387 ], [ 1.8920387338699998, 5.67611620161, 10.000000000000002 ], [ 0, 5.67611620161, 11.89203873387 ], [ 1.8920387338699998, 3.7840774677399995, 11.89203873387 ], [ 3.7840774677399995, 3.7840774677399995, 10.000000000000002 ], [ 5.67611620161, 5.67611620161, 11.89203873387 ], [ 5.67611620161, 5.67611620161, 10.000000000000002 ], [ 3.7840774677399995, 5.67611620161, 11.89203873387 ], [ 5.67611620161, 3.7840774677399995, 11.89203873387 ], [ 0, -2.3170791792967065e-16, 13.78407746774 ], [ 1.8920387338699998, 1.8920387338699993, 15.676116201610002 ], [ 1.8920387338699998, 1.8920387338699995, 13.78407746774 ], [ 0, 1.8920387338699993, 15.676116201610002 ], [ 1.8920387338699998, -3.47561876894506e-16, 15.676116201610002 ], [ 3.7840774677399995, -2.3170791792967065e-16, 13.78407746774 ], [ 5.67611620161, 1.8920387338699993, 15.676116201610002 ], [ 5.67611620161, 1.8920387338699995, 13.78407746774 ], [ 3.7840774677399995, 1.8920387338699993, 15.676116201610002 ], [ 5.67611620161, -3.47561876894506e-16, 15.676116201610002 ], [ 0, 3.784077467739999, 13.784077467740001 ], [ 1.8920387338699998, 5.67611620161, 15.676116201610002 ], [ 1.8920387338699998, 5.67611620161, 13.784077467740001 ], [ 0, 5.67611620161, 15.676116201610002 ], [ 1.8920387338699998, 3.784077467739999, 15.676116201610002 ], [ 3.7840774677399995, 3.784077467739999, 13.784077467740001 ], [ 5.67611620161, 5.67611620161, 15.676116201610002 ], [ 5.67611620161, 5.67611620161, 13.784077467740001 ], [ 3.7840774677399995, 5.67611620161, 15.676116201610002 ], [ 5.67611620161, 3.784077467739999, 15.676116201610002 ], [ 0.004077166243781796, 0.0041021688722287005, 17.622187682830766 ], [ 1.8920403898623197, 1.8920365078688233, 19.539781854296866 ], [ 1.8920406248280008, 1.8920385706656209, 17.614657611221368 ], [ -0.03489883558835039, 1.8920355765519197, 19.497289495502358 ], [ 1.8920424026506517, -0.034903092128851496, 19.497298956631525 ], [ 3.7799973833351492, 0.0041052820157234295, 17.622187561816286 ], [ 5.676114809930486, 1.892036812170069, 19.417159592666277 ], [ 5.676115067364214, 1.8920331204817582, 17.577896419377755 ], [ 3.818980339809539, 1.892035139797008, 19.49729402934346 ], [ 5.676116550176785, -0.009927391541539675, 19.555075545139623 ], [ 0.004078063826825184, 3.7799745718267217, 17.622190055152227 ], [ 1.8920412985167774, 5.676119795006714, 19.417149077065375 ], [ 1.8920489527604314, 5.676114886683707, 17.57789458994714 ], [ -0.009929854806142547, 5.676115973982304, 19.55505378164995 ], [ 1.8920418011504574, 3.818973145079388, 19.49730069218704 ], [ 3.7799988747102433, 3.7799752687166843, 17.622188678039382 ], [ 5.676117440106551, 5.676114518873821, 19.420918073605957 ], [ 5.6761070007802825, 5.676120680178884, 17.573909108725065 ], [ 3.7940070055165154, 5.6761153941319815, 19.555095423330002 ], [ 5.67611657361677, 3.794004854972746, 19.555054184198273 ], [ 1.8920403463991353, 1.8920409395942037, 21.34053394494649 ] ], "chemical_formula_anonymous": "A12B12C37", "chemical_formula_descriptive": "Ca12 Al12 O37", "chemical_formula_reduced": "Al12Ca12O37", "dimension_types": [ 1, 1, 1 ], "elements": [ "Al", "Ca", "O" ], "elements_ratios": [ 0.19672131147540983, 0.19672131147540983, 0.6065573770491803 ], "lattice_vectors": [ [ 7.56815493548, 0, 0 ], [ 0, 7.56815493548, 0 ], [ 0, 0, 29.460193669349994 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 61, "species": [ { "attached": null, "chemical_symbols": [ "Al" ], "concentration": [ 1 ], "mass": null, "name": "Al", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ca" ], "concentration": [ 1 ], "mass": null, "name": "Ca", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ca", "Al", "O", "O", "O", "Ca", "Al", "O", "O", "O", "Ca", "Al", "O", "O", "O", "Ca", "Al", "O", "O", "O", "Ca", "Al", "O", "O", "O", "Ca", "Al", "O", "O", "O", "Ca", "Al", "O", "O", "O", "Ca", "Al", "O", "O", "O", "Ca", "Al", "O", "O", "O", "Ca", "Al", "O", "O", "O", "Ca", "Al", "O", "O", "O", "Ca", "Al", "O", "O", "O", "O" ] }	-30,112.730947	{ "cartesian_site_positions": [ [ 10, 10, 10.743737462178023 ], [ 10, 10, 9.993428537821977 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H2", "dimension_types": [ 1, 1, 1 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 20, 0, 0 ], [ 0, 20, 0 ], [ 0, 0, 20.737166 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ] }	-31.998199	{ "cartesian_site_positions": [ [ 0, 0, 10.000000000000002 ], [ 1.8920387338699998, 1.8920387338699995, 11.89203873387 ], [ 1.8920387338699998, 1.8920387338699998, 10.000000000000002 ], [ 0, 1.8920387338699995, 11.89203873387 ], [ 1.8920387338699998, -1.1585395896483532e-16, 11.89203873387 ], [ 3.7840774677399995, 0, 10.000000000000002 ], [ 5.67611620161, 1.8920387338699995, 11.89203873387 ], [ 5.67611620161, 1.8920387338699998, 10.000000000000002 ], [ 3.7840774677399995, 1.8920387338699995, 11.89203873387 ], [ 5.67611620161, -1.1585395896483532e-16, 11.89203873387 ], [ 0, 3.7840774677399995, 10.000000000000002 ], [ 1.8920387338699998, 5.67611620161, 11.89203873387 ], [ 1.8920387338699998, 5.67611620161, 10.000000000000002 ], [ 0, 5.67611620161, 11.89203873387 ], [ 1.8920387338699998, 3.7840774677399995, 11.89203873387 ], [ 3.7840774677399995, 3.7840774677399995, 10.000000000000002 ], [ 5.67611620161, 5.67611620161, 11.89203873387 ], [ 5.67611620161, 5.67611620161, 10.000000000000002 ], [ 3.7840774677399995, 5.67611620161, 11.89203873387 ], [ 5.67611620161, 3.7840774677399995, 11.89203873387 ], [ 0, -2.3170791792967065e-16, 13.78407746774 ], [ 1.8920387338699998, 1.8920387338699993, 15.676116201610002 ], [ 1.8920387338699998, 1.8920387338699995, 13.78407746774 ], [ 0, 1.8920387338699993, 15.676116201610002 ], [ 1.8920387338699998, -3.47561876894506e-16, 15.676116201610002 ], [ 3.7840774677399995, -2.3170791792967065e-16, 13.78407746774 ], [ 5.67611620161, 1.8920387338699993, 15.676116201610002 ], [ 5.67611620161, 1.8920387338699995, 13.78407746774 ], [ 3.7840774677399995, 1.8920387338699993, 15.676116201610002 ], [ 5.67611620161, -3.47561876894506e-16, 15.676116201610002 ], [ 0, 3.784077467739999, 13.784077467740001 ], [ 1.8920387338699998, 5.67611620161, 15.676116201610002 ], [ 1.8920387338699998, 5.67611620161, 13.784077467740001 ], [ 0, 5.67611620161, 15.676116201610002 ], [ 1.8920387338699998, 3.784077467739999, 15.676116201610002 ], [ 3.7840774677399995, 3.784077467739999, 13.784077467740001 ], [ 5.67611620161, 5.67611620161, 15.676116201610002 ], [ 5.67611620161, 5.67611620161, 13.784077467740001 ], [ 3.7840774677399995, 5.67611620161, 15.676116201610002 ], [ 5.67611620161, 3.784077467739999, 15.676116201610002 ], [ 0.017392780012113973, 0.024189680682085022, 17.649158993351882 ], [ 1.8930860791664144, 1.8895893105178108, 19.632557549077955 ], [ 1.8848110640284643, 1.907077527026187, 17.617654051877597 ], [ -0.050047568784838944, 1.8911449050506586, 19.46791488516429 ], [ 1.892133709756255, -0.031004571079288754, 19.464701538872305 ], [ 3.7632775120717046, 0.02001114617139445, 17.637235580949227 ], [ 5.662090465408346, 1.8917105691335272, 19.391455703298334 ], [ 5.672398598677315, 1.9007170459223364, 17.560220396620984 ], [ 3.8137277589042506, 1.894306136405336, 19.459372988607868 ], [ 5.670884782576704, -0.006976570177500158, 19.548357136619245 ], [ 0.01682739201264874, 3.7639994880456333, 17.634338170289663 ], [ 1.8915294764166408, 5.683633652264142, 19.40850182847592 ], [ 1.883816717621488, 5.666572238933782, 17.57073420911957 ], [ -0.0069702959783785635, 5.677569355694549, 19.598599283959143 ], [ 1.8843069398183343, 3.826389899516058, 19.507119409111716 ], [ 3.7605652038451485, 3.763325101228638, 17.64935547720932 ], [ 5.676997346744538, 5.6738565308899265, 19.4202465931094 ], [ 5.689306132167831, 5.664063002645109, 17.580307512635663 ], [ 3.7922702943210265, 5.677027502312238, 19.56383522896327 ], [ 5.671833740162217, 3.7875747692334514, 19.58891938023739 ], [ 1.893754712112785, 1.8844492589142847, 21.46350411618781 ], [ 1.1380500238965676, 2.339438196263753, 21.891077368838655 ] ], "chemical_formula_anonymous": "AB12C12D37", "chemical_formula_descriptive": "Ca12 Al12 H1 O37", "chemical_formula_reduced": "Al12Ca12HO37", "dimension_types": [ 1, 1, 1 ], "elements": [ "Al", "Ca", "H", "O" ], "elements_ratios": [ 0.1935483870967742, 0.1935483870967742, 0.016129032258064516, 0.5967741935483871 ], "lattice_vectors": [ [ 7.56815493548, 0, 0 ], [ 0, 7.56815493548, 0 ], [ 0, 0, 29.460193669349994 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 62, "species": [ { "attached": null, "chemical_symbols": [ "Al" ], "concentration": [ 1 ], "mass": null, "name": "Al", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ca" ], "concentration": [ 1 ], "mass": null, "name": "Ca", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ca", "Al", "O", "O", "O", "Ca", "Al", "O", "O", "O", "Ca", "Al", "O", "O", "O", "Ca", "Al", "O", "O", "O", "Ca", "Al", "O", "O", "O", "Ca", "Al", "O", "O", "O", "Ca", "Al", "O", "O", "O", "Ca", "Al", "O", "O", "O", "Ca", "Al", "O", "O", "O", "Ca", "Al", "O", "O", "O", "Ca", "Al", "O", "O", "O", "Ca", "Al", "O", "O", "O", "O", "H" ] }	-30,131.774811	-3.044764	001
DickensElectronic2018	{ "cartesian_site_positions": [ [ 0, 0, 10 ], [ 2.01836899193, 2.01836899193, 12.01836899193 ], [ 2.01836899193, 2.01836899193, 10 ], [ 0, 2.01836899193, 12.01836899193 ], [ 2.01836899193, -1.2358945627326723e-16, 12.01836899193 ], [ 4.03673798386, 0, 10 ], [ 6.05510697579, 2.01836899193, 12.01836899193 ], [ 6.05510697579, 2.01836899193, 10 ], [ 4.03673798386, 2.01836899193, 12.01836899193 ], [ 6.05510697579, -1.2358945627326723e-16, 12.01836899193 ], [ 0, 4.03673798386, 10 ], [ 2.01836899193, 6.05510697579, 12.01836899193 ], [ 2.01836899193, 6.05510697579, 10 ], [ 0, 6.05510697579, 12.01836899193 ], [ 2.01836899193, 4.03673798386, 12.01836899193 ], [ 4.03673798386, 4.03673798386, 10 ], [ 6.05510697579, 6.05510697579, 12.01836899193 ], [ 6.05510697579, 6.05510697579, 10 ], [ 4.03673798386, 6.05510697579, 12.01836899193 ], [ 6.05510697579, 4.03673798386, 12.01836899193 ], [ 0, -2.4717891254653446e-16, 14.036737983859998 ], [ 2.01836899193, 2.0183689919299996, 16.05510697579 ], [ 2.01836899193, 2.0183689919299996, 14.036737983859998 ], [ 0, 2.0183689919299996, 16.05510697579 ], [ 2.01836899193, -3.7076836881980167e-16, 16.05510697579 ], [ 4.03673798386, -2.4717891254653446e-16, 14.036737983859998 ], [ 6.05510697579, 2.0183689919299996, 16.05510697579 ], [ 6.05510697579, 2.0183689919299996, 14.036737983859998 ], [ 4.03673798386, 2.0183689919299996, 16.05510697579 ], [ 6.05510697579, -3.7076836881980167e-16, 16.05510697579 ], [ 0, 4.03673798386, 14.036737983859998 ], [ 2.01836899193, 6.05510697579, 16.05510697579 ], [ 2.01836899193, 6.05510697579, 14.036737983859998 ], [ 0, 6.05510697579, 16.05510697579 ], [ 2.01836899193, 4.03673798386, 16.05510697579 ], [ 4.03673798386, 4.03673798386, 14.036737983859998 ], [ 6.05510697579, 6.05510697579, 16.05510697579 ], [ 6.05510697579, 6.05510697579, 14.036737983859998 ], [ 4.03673798386, 6.05510697579, 16.05510697579 ], [ 6.05510697579, 4.03673798386, 16.05510697579 ], [ 0.14307453704491202, 0.14306652415305823, 18.453738729758964 ], [ 2.0182702375312056, 2.0183409260433978, 20.498419220949042 ], [ 2.0184493762600235, 2.0183950890931865, 18.085953657204414 ], [ -0.004228804586962643, 2.01849865402122, 20.03856036379653 ], [ 2.0183244011479005, -0.0041754184873929595, 20.038682347803096 ], [ 3.8936719623238223, 0.14310960832048233, 18.453752318629697 ], [ 6.05507489639007, 2.018376685976035, 19.9839650902799 ], [ 6.054952665738243, 2.018398292062618, 18.085509166214436 ], [ 4.040917221221572, 2.018308930087169, 20.038910759047102 ], [ 6.055209020846271, 0.0001753877290119315, 20.003240257695943 ], [ 0.14311793204568743, 3.8937167142055946, 18.453741466415146 ], [ 2.0183659625825463, 6.055098373732724, 19.98392835696198 ], [ 2.018439186385443, 6.0550510728122156, 18.08551068337492 ], [ 0.000013430494162164353, 6.055017551135672, 20.003249373538118 ], [ 2.0185058217246263, 4.040906670532977, 20.03881385166197 ], [ 3.8936813938460957, 3.8936417476614777, 18.453768871775388 ], [ 6.055122147024339, 6.05512069235073, 19.927806841239352 ], [ 6.055152257902182, 6.0551154549813395, 18.042217289205965 ], [ 4.036762091658817, 6.055224554035925, 20.003277599590266 ], [ 6.054993786902021, 4.03658597570664, 20.003254109747818 ], [ 2.0173622953483874, 2.01797951582418, 22.240168498783664 ] ], "chemical_formula_anonymous": "A12B12C37", "chemical_formula_descriptive": "Ca12 Ta12 O37", "chemical_formula_reduced": "Ca12O37Ta12", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ca", "O", "Ta" ], "elements_ratios": [ 0.19672131147540983, 0.6065573770491803, 0.19672131147540983 ], "lattice_vectors": [ [ 8.07347596772, 0, 0 ], [ 0, 8.07347596772, 0 ], [ 0, 0, 30.09184495965 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 61, "species": [ { "attached": null, "chemical_symbols": [ "Ca" ], "concentration": [ 1 ], "mass": null, "name": "Ca", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ta" ], "concentration": [ 1 ], "mass": null, "name": "Ta", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ca", "Ta", "O", "O", "O", "Ca", "Ta", "O", "O", "O", "Ca", "Ta", "O", "O", "O", "Ca", "Ta", "O", "O", "O", "Ca", "Ta", "O", "O", "O", "Ca", "Ta", "O", "O", "O", "Ca", "Ta", "O", "O", "O", "Ca", "Ta", "O", "O", "O", "Ca", "Ta", "O", "O", "O", "Ca", "Ta", "O", "O", "O", "Ca", "Ta", "O", "O", "O", "Ca", "Ta", "O", "O", "O", "O" ] }	-54,261.127812	{ "cartesian_site_positions": [ [ 10, 10, 10.743737462178023 ], [ 10, 10, 9.993428537821977 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H2", "dimension_types": [ 1, 1, 1 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 20, 0, 0 ], [ 0, 20, 0 ], [ 0, 0, 20.737166 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ] }	-31.998199	{ "cartesian_site_positions": [ [ 0, 0, 10 ], [ 2.01836899193, 2.01836899193, 12.01836899193 ], [ 2.01836899193, 2.01836899193, 10 ], [ 0, 2.01836899193, 12.01836899193 ], [ 2.01836899193, -1.2358945627326723e-16, 12.01836899193 ], [ 4.03673798386, 0, 10 ], [ 6.05510697579, 2.01836899193, 12.01836899193 ], [ 6.05510697579, 2.01836899193, 10 ], [ 4.03673798386, 2.01836899193, 12.01836899193 ], [ 6.05510697579, -1.2358945627326723e-16, 12.01836899193 ], [ 0, 4.03673798386, 10 ], [ 2.01836899193, 6.05510697579, 12.01836899193 ], [ 2.01836899193, 6.05510697579, 10 ], [ 0, 6.05510697579, 12.01836899193 ], [ 2.01836899193, 4.03673798386, 12.01836899193 ], [ 4.03673798386, 4.03673798386, 10 ], [ 6.05510697579, 6.05510697579, 12.01836899193 ], [ 6.05510697579, 6.05510697579, 10 ], [ 4.03673798386, 6.05510697579, 12.01836899193 ], [ 6.05510697579, 4.03673798386, 12.01836899193 ], [ 0, -2.4717891254653446e-16, 14.036737983859998 ], [ 2.01836899193, 2.0183689919299996, 16.05510697579 ], [ 2.01836899193, 2.0183689919299996, 14.036737983859998 ], [ 0, 2.0183689919299996, 16.05510697579 ], [ 2.01836899193, -3.7076836881980167e-16, 16.05510697579 ], [ 4.03673798386, -2.4717891254653446e-16, 14.036737983859998 ], [ 6.05510697579, 2.0183689919299996, 16.05510697579 ], [ 6.05510697579, 2.0183689919299996, 14.036737983859998 ], [ 4.03673798386, 2.0183689919299996, 16.05510697579 ], [ 6.05510697579, -3.7076836881980167e-16, 16.05510697579 ], [ 0, 4.03673798386, 14.036737983859998 ], [ 2.01836899193, 6.05510697579, 16.05510697579 ], [ 2.01836899193, 6.05510697579, 14.036737983859998 ], [ 0, 6.05510697579, 16.05510697579 ], [ 2.01836899193, 4.03673798386, 16.05510697579 ], [ 4.03673798386, 4.03673798386, 14.036737983859998 ], [ 6.05510697579, 6.05510697579, 16.05510697579 ], [ 6.05510697579, 6.05510697579, 14.036737983859998 ], [ 4.03673798386, 6.05510697579, 16.05510697579 ], [ 6.05510697579, 4.03673798386, 16.05510697579 ], [ 0.057517866434054814, 0.06431928683965817, 18.455630873639034 ], [ 2.0153430835531982, 2.014507633554772, 20.214014323634242 ], [ 2.0405018270480086, 1.9959173929589011, 18.108778912484567 ], [ -0.0019385574393572945, 2.0569810510452773, 20.026061072827815 ], [ 1.9776106926073143, -0.007117942968359779, 20.024904777052832 ], [ 3.947820772453392, 0.05405158468199206, 18.440233116205494 ], [ 6.045399725500892, 2.0115477958100434, 19.987499669349717 ], [ 6.090131814104593, 2.0447293852987487, 18.070331834126453 ], [ 4.042604755578227, 1.9718271027406975, 20.03946171135665 ], [ 6.094871174221698, 0.0012662948873787122, 20.016287303862093 ], [ 0.0682004296828915, 3.951059744519635, 18.4554880434702 ], [ 2.0202835587554677, 6.054415543980939, 19.973238731624985 ], [ 2.014321682807859, 6.076456439833164, 18.06694997745184 ], [ -0.002026391610747841, 6.010982306587514, 20.007150493208588 ], [ 2.05892822444461, 4.039683204143002, 19.97569000625946 ], [ 3.984147437917242, 3.9521726627265905, 18.443081351102094 ], [ 6.052435165680348, 6.051099214569474, 19.96682527713503 ], [ 6.034861404795771, 6.082185844333777, 18.05662824940515 ], [ 4.0344221731418495, 6.09376142131828, 20.01563253284442 ], [ 6.011309665457938, 4.038240492329371, 20.01150358942661 ], [ 1.9819992931638015, 2.057154982339187, 22.16608442671466 ], [ 1.253938716659858, 2.3714077270336866, 22.736021380558356 ] ], "chemical_formula_anonymous": "AB12C12D37", "chemical_formula_descriptive": "Ca12 Ta12 H1 O37", "chemical_formula_reduced": "Ca12HO37Ta12", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ca", "H", "O", "Ta" ], "elements_ratios": [ 0.1935483870967742, 0.016129032258064516, 0.5967741935483871, 0.1935483870967742 ], "lattice_vectors": [ [ 8.07347596772, 0, 0 ], [ 0, 8.07347596772, 0 ], [ 0, 0, 30.09184495965 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 62, "species": [ { "attached": null, "chemical_symbols": [ "Ca" ], "concentration": [ 1 ], "mass": null, "name": "Ca", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ta" ], "concentration": [ 1 ], "mass": null, "name": "Ta", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ca", "Ta", "O", "O", "O", "Ca", "Ta", "O", "O", "O", "Ca", "Ta", "O", "O", "O", "Ca", "Ta", "O", "O", "O", "Ca", "Ta", "O", "O", "O", "Ca", "Ta", "O", "O", "O", "Ca", "Ta", "O", "O", "O", "Ca", "Ta", "O", "O", "O", "Ca", "Ta", "O", "O", "O", "Ca", "Ta", "O", "O", "O", "Ca", "Ta", "O", "O", "O", "Ca", "Ta", "O", "O", "O", "O", "H" ] }	-54,276.417836	0.709076	001
DickensElectronic2018	{ "cartesian_site_positions": [ [ 0, 0, 10 ], [ 1.9050710709949998, 1.9050710709949996, 11.905071070995 ], [ 1.9050710709949998, 1.9050710709949998, 10 ], [ 0, 1.9050710709949996, 11.905071070995 ], [ 1.9050710709949998, -1.1665195946211236e-16, 11.905071070995 ], [ 3.8101421419899997, 0, 10 ], [ 5.715213212985001, 1.9050710709949996, 11.905071070995 ], [ 5.715213212985001, 1.9050710709949998, 10 ], [ 3.8101421419899997, 1.9050710709949996, 11.905071070995 ], [ 5.715213212985001, -1.1665195946211236e-16, 11.905071070995 ], [ 0, 3.8101421419899997, 10 ], [ 1.9050710709949998, 5.715213212985, 11.905071070995 ], [ 1.9050710709949998, 5.715213212985001, 10 ], [ 0, 5.715213212985, 11.905071070995 ], [ 1.9050710709949998, 3.8101421419899997, 11.905071070995 ], [ 3.8101421419899997, 3.8101421419899997, 10 ], [ 5.715213212985001, 5.715213212985, 11.905071070995 ], [ 5.715213212985001, 5.715213212985001, 10 ], [ 3.8101421419899997, 5.715213212985, 11.905071070995 ], [ 5.715213212985001, 3.8101421419899997, 11.905071070995 ], [ 0, -2.333039189242247e-16, 13.81014214199 ], [ 1.9050710709949998, 1.9050710709949994, 15.715213212984999 ], [ 1.9050710709949998, 1.9050710709949996, 13.81014214199 ], [ 0, 1.9050710709949994, 15.715213212984999 ], [ 1.9050710709949998, -3.4995587838633707e-16, 15.715213212984999 ], [ 3.8101421419899997, -2.333039189242247e-16, 13.81014214199 ], [ 5.715213212985001, 1.9050710709949994, 15.715213212984999 ], [ 5.715213212985001, 1.9050710709949996, 13.81014214199 ], [ 3.8101421419899997, 1.9050710709949994, 15.715213212984999 ], [ 5.715213212985001, -3.4995587838633707e-16, 15.715213212984999 ], [ 0, 3.8101421419899992, 13.810142141990001 ], [ 1.9050710709949998, 5.715213212985, 15.715213212984999 ], [ 1.9050710709949998, 5.715213212985001, 13.810142141990001 ], [ 0, 5.715213212985, 15.715213212984999 ], [ 1.9050710709949998, 3.8101421419899992, 15.715213212984999 ], [ 3.8101421419899997, 3.8101421419899992, 13.810142141990001 ], [ 5.715213212985001, 5.715213212985, 15.715213212984999 ], [ 5.715213212985001, 5.715213212985001, 13.810142141990001 ], [ 3.8101421419899997, 5.715213212985, 15.715213212984999 ], [ 5.715213212985001, 3.8101421419899992, 15.715213212984999 ], [ 0.07706912576925341, 0.11771502679241581, 17.618683061089 ], [ 1.5928449427416056, 1.8651308313594097, 19.93862173261792 ], [ 1.8636932448152677, 1.9682863356241707, 17.568939387501725 ], [ -0.1864922679978776, 1.5031405961220738, 19.77159696430772 ], [ 2.0233883018671803, 0.030127304401174435, 19.187936761113964 ], [ 3.801697417337833, 0.2460024560337745, 17.57787121749785 ], [ 5.790654765996623, 2.2561375645794652, 19.51809128830461 ], [ 6.114780610293547, 1.9760727554994655, 17.64274034779144 ], [ 4.1052360968620025, 2.106164966416595, 19.18676390470825 ], [ 5.643561465975146, -0.39444286923584976, 19.078890798014534 ], [ 0.10656483715633715, 3.7715890769701548, 17.435286307399263 ], [ 2.0060300208496753, 5.828829573381014, 19.557586285952656 ], [ 1.8745708571821773, 5.459274162922465, 17.690499017065505 ], [ 0.41478186389086763, 5.705102476088431, 20.11913740227854 ], [ 1.4666554548854636, 3.5815606861675113, 19.55411558041878 ], [ 3.642198831242091, 3.772763176938172, 17.460631240600133 ], [ 5.479264162089999, 5.542042310328157, 19.4583061376617 ], [ 5.674707030201815, 5.099907115805038, 17.66792603554746 ], [ 3.7144919850761156, 5.40485539856881, 19.850982132864843 ], [ 6.003271765874855, 3.9085091495061897, 20.097452279504203 ], [ 2.2444717482065397, 1.673990269711878, 21.432331357391647 ] ], "chemical_formula_anonymous": "A12B12C37", "chemical_formula_descriptive": "Ca12 Ni12 O37", "chemical_formula_reduced": "Ca12Ni12O37", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ca", "Ni", "O" ], "elements_ratios": [ 0.19672131147540983, 0.19672131147540983, 0.6065573770491803 ], "lattice_vectors": [ [ 7.62028428398, 0, 0 ], [ 0, 7.62028428398, 0 ], [ 0, 0, 29.525355354975 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 61, "species": [ { "attached": null, "chemical_symbols": [ "Ca" ], "concentration": [ 1 ], "mass": null, "name": "Ca", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ca", "Ni", "O", "O", "O", "Ca", "Ni", "O", "O", "O", "Ca", "Ni", "O", "O", "O", "Ca", "Ni", "O", "O", "O", "Ca", "Ni", "O", "O", "O", "Ca", "Ni", "O", "O", "O", "Ca", "Ni", "O", "O", "O", "Ca", "Ni", "O", "O", "O", "Ca", "Ni", "O", "O", "O", "Ca", "Ni", "O", "O", "O", "Ca", "Ni", "O", "O", "O", "Ca", "Ni", "O", "O", "O", "O" ] }	-45,585.169289	{ "cartesian_site_positions": [ [ 10, 10, 10.743737462178023 ], [ 10, 10, 9.993428537821977 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H2", "dimension_types": [ 1, 1, 1 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 20, 0, 0 ], [ 0, 20, 0 ], [ 0, 0, 20.737166 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ] }	-31.998199	{ "cartesian_site_positions": [ [ 0, 0, 10 ], [ 1.9050710709949998, 1.9050710709949996, 11.905071070995 ], [ 1.9050710709949998, 1.9050710709949998, 10 ], [ 0, 1.9050710709949996, 11.905071070995 ], [ 1.9050710709949998, -1.1665195946211236e-16, 11.905071070995 ], [ 3.8101421419899997, 0, 10 ], [ 5.715213212985001, 1.9050710709949996, 11.905071070995 ], [ 5.715213212985001, 1.9050710709949998, 10 ], [ 3.8101421419899997, 1.9050710709949996, 11.905071070995 ], [ 5.715213212985001, -1.1665195946211236e-16, 11.905071070995 ], [ 0, 3.8101421419899997, 10 ], [ 1.9050710709949998, 5.715213212985, 11.905071070995 ], [ 1.9050710709949998, 5.715213212985001, 10 ], [ 0, 5.715213212985, 11.905071070995 ], [ 1.9050710709949998, 3.8101421419899997, 11.905071070995 ], [ 3.8101421419899997, 3.8101421419899997, 10 ], [ 5.715213212985001, 5.715213212985, 11.905071070995 ], [ 5.715213212985001, 5.715213212985001, 10 ], [ 3.8101421419899997, 5.715213212985, 11.905071070995 ], [ 5.715213212985001, 3.8101421419899997, 11.905071070995 ], [ 0, -2.333039189242247e-16, 13.81014214199 ], [ 1.9050710709949998, 1.9050710709949994, 15.715213212984999 ], [ 1.9050710709949998, 1.9050710709949996, 13.81014214199 ], [ 0, 1.9050710709949994, 15.715213212984999 ], [ 1.9050710709949998, -3.4995587838633707e-16, 15.715213212984999 ], [ 3.8101421419899997, -2.333039189242247e-16, 13.81014214199 ], [ 5.715213212985001, 1.9050710709949994, 15.715213212984999 ], [ 5.715213212985001, 1.9050710709949996, 13.81014214199 ], [ 3.8101421419899997, 1.9050710709949994, 15.715213212984999 ], [ 5.715213212985001, -3.4995587838633707e-16, 15.715213212984999 ], [ 0, 3.8101421419899992, 13.810142141990001 ], [ 1.9050710709949998, 5.715213212985, 15.715213212984999 ], [ 1.9050710709949998, 5.715213212985001, 13.810142141990001 ], [ 0, 5.715213212985, 15.715213212984999 ], [ 1.9050710709949998, 3.8101421419899992, 15.715213212984999 ], [ 3.8101421419899997, 3.8101421419899992, 13.810142141990001 ], [ 5.715213212985001, 5.715213212985, 15.715213212984999 ], [ 5.715213212985001, 5.715213212985001, 13.810142141990001 ], [ 3.8101421419899997, 5.715213212985, 15.715213212984999 ], [ 5.715213212985001, 3.8101421419899992, 15.715213212984999 ], [ 0.026636190183302082, 0.20994005507062372, 17.72114954157 ], [ 1.9678654394830317, 1.9012485120258946, 19.664736690356975 ], [ 1.763680980803954, 2.0512244356150013, 17.619857006041258 ], [ -0.10196625238123845, 1.6258611780739416, 19.83534771377023 ], [ 2.0047886936009744, 0.009198750894954907, 19.099849353527404 ], [ 3.790882728777386, 0.08807041552340851, 17.52806063553696 ], [ 5.7848458694115195, 2.2072896919765204, 19.5559283263665 ], [ 6.072587815759444, 2.0599273233451423, 17.68982198106157 ], [ 3.9658469703354933, 1.9650391846058908, 19.176971028072177 ], [ 5.678867438049365, -0.3634756404309049, 19.1153256043134 ], [ 0.12818039035422027, 3.854277631323219, 17.52203497752677 ], [ 2.0265205538427304, 5.784101682573266, 19.52449443292289 ], [ 2.1537987821139555, 5.47547761003197, 17.639759631534275 ], [ 0.32091105304558043, 5.608728155881743, 19.74727037787014 ], [ 1.6400032550060482, 3.7002071729154746, 19.47873421364094 ], [ 3.7316645644000004, 3.6830514494009767, 17.421128256523776 ], [ 5.4432831364733385, 5.562632349700515, 19.491794892334998 ], [ 5.638154236624847, 5.137798312414613, 17.690804612199067 ], [ 3.7165957371678093, 5.568891454649495, 20.024052323164508 ], [ 5.854507928666664, 3.888405610085696, 20.11786768064657 ], [ 2.203675555420302, 1.7555250042634842, 21.446239131648344 ], [ 1.306659368767206, 1.887464838512297, 21.84231515542041 ] ], "chemical_formula_anonymous": "AB12C12D37", "chemical_formula_descriptive": "Ca12 Ni12 H1 O37", "chemical_formula_reduced": "Ca12HNi12O37", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ca", "H", "Ni", "O" ], "elements_ratios": [ 0.1935483870967742, 0.016129032258064516, 0.1935483870967742, 0.5967741935483871 ], "lattice_vectors": [ [ 7.62028428398, 0, 0 ], [ 0, 7.62028428398, 0 ], [ 0, 0, 29.525355354975 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 62, "species": [ { "attached": null, "chemical_symbols": [ "Ca" ], "concentration": [ 1 ], "mass": null, "name": "Ca", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ca", "Ni", "O", "O", "O", "Ca", "Ni", "O", "O", "O", "Ca", "Ni", "O", "O", "O", "Ca", "Ni", "O", "O", "O", "Ca", "Ni", "O", "O", "O", "Ca", "Ni", "O", "O", "O", "Ca", "Ni", "O", "O", "O", "Ca", "Ni", "O", "O", "O", "Ca", "Ni", "O", "O", "O", "Ca", "Ni", "O", "O", "O", "Ca", "Ni", "O", "O", "O", "Ca", "Ni", "O", "O", "O", "O", "H" ] }	-45,603.53041	-2.362022	001
DickensElectronic2018	{ "cartesian_site_positions": [ [ 0, 0, 10 ], [ 1.984966629975, 1.9849666299749997, 11.984966629975 ], [ 1.984966629975, 1.984966629975, 10 ], [ 0, 1.9849666299749997, 11.984966629975 ], [ 1.984966629975, -1.215441514906596e-16, 11.984966629975 ], [ 3.96993325995, 0, 10 ], [ 5.954899889925, 1.9849666299749997, 11.984966629975 ], [ 5.954899889925, 1.984966629975, 10 ], [ 3.96993325995, 1.9849666299749997, 11.984966629975 ], [ 5.954899889925, -1.215441514906596e-16, 11.984966629975 ], [ 0, 3.96993325995, 10 ], [ 1.984966629975, 5.954899889925, 11.984966629975 ], [ 1.984966629975, 5.954899889925, 10 ], [ 0, 5.954899889925, 11.984966629975 ], [ 1.984966629975, 3.96993325995, 11.984966629975 ], [ 3.96993325995, 3.96993325995, 10 ], [ 5.954899889925, 5.954899889925, 11.984966629975 ], [ 5.954899889925, 5.954899889925, 10 ], [ 3.96993325995, 5.954899889925, 11.984966629975 ], [ 5.954899889925, 3.96993325995, 11.984966629975 ], [ 0, -2.430883029813192e-16, 13.96993325995 ], [ 1.984966629975, 1.9849666299749995, 15.954899889925 ], [ 1.984966629975, 1.9849666299749997, 13.96993325995 ], [ 0, 1.9849666299749995, 15.954899889925 ], [ 1.984966629975, -3.6463245447197883e-16, 15.954899889925 ], [ 3.96993325995, -2.430883029813192e-16, 13.96993325995 ], [ 5.954899889925, 1.9849666299749995, 15.954899889925 ], [ 5.954899889925, 1.9849666299749997, 13.96993325995 ], [ 3.96993325995, 1.9849666299749995, 15.954899889925 ], [ 5.954899889925, -3.6463245447197883e-16, 15.954899889925 ], [ 0, 3.9699332599499995, 13.96993325995 ], [ 1.984966629975, 5.954899889925, 15.954899889925 ], [ 1.984966629975, 5.954899889925, 13.96993325995 ], [ 0, 5.954899889925, 15.954899889925 ], [ 1.984966629975, 3.9699332599499995, 15.954899889925 ], [ 3.96993325995, 3.9699332599499995, 13.96993325995 ], [ 5.954899889925, 5.954899889925, 15.954899889925 ], [ 5.954899889925, 5.954899889925, 13.96993325995 ], [ 3.96993325995, 5.954899889925, 15.954899889925 ], [ 5.954899889925, 3.9699332599499995, 15.954899889925 ], [ 0.10332055631450072, 0.10332602542640441, 18.09714807799893 ], [ 1.9917180024112482, 1.9917237792218438, 20.469018459233446 ], [ 1.9967809207501015, 1.9967823577258434, 17.83609800123934 ], [ -0.06307215118380449, 1.9823224211312835, 19.972846140983343 ], [ 1.9823160544427476, -0.06306936934108363, 19.972846999597326 ], [ 3.9169512162873064, 0.10163392007967109, 18.092683251390056 ], [ 5.955802243736719, 2.090739853433107, 19.84485669706388 ], [ 5.941192431594987, 2.000899681942767, 17.969936002671545 ], [ 4.023238815599493, 1.9798484503339149, 19.981908502166835 ], [ 5.93759874756243, -0.0490418368126635, 19.90502970109401 ], [ 0.10163013278116763, 3.9169543705283374, 18.092684584012762 ], [ 2.0907314007031395, 5.955817716064183, 19.84485772183442 ], [ 2.0008708619824946, 5.941190638361388, 17.9699363704985 ], [ -0.04905702997041009, 5.937615563303493, 19.905015908902282 ], [ 1.9798553697316288, 4.023219183729221, 19.981897073598933 ], [ 3.894716479892748, 3.894801589530688, 18.074621506018325 ], [ 6.039969976676772, 6.039978537242814, 19.782814431375517 ], [ 5.936845422497317, 5.936864663373282, 17.951146877065927 ], [ 3.9476662335643966, 5.935129556723883, 19.933499738714808 ], [ 5.935113694846265, 3.947693655498926, 19.933517712171245 ], [ 2.005277558613933, 2.0052776404850063, 22.1262633360636 ] ], "chemical_formula_anonymous": "A12B12C37", "chemical_formula_descriptive": "Sr12 Ti12 O37", "chemical_formula_reduced": "O37Sr12Ti12", "dimension_types": [ 1, 1, 1 ], "elements": [ "O", "Sr", "Ti" ], "elements_ratios": [ 0.6065573770491803, 0.19672131147540983, 0.19672131147540983 ], "lattice_vectors": [ [ 7.9398665199, 0, 0 ], [ 0, 7.9398665199, 0 ], [ 0, 0, 29.924833149875 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 61, "species": [ { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sr" ], "concentration": [ 1 ], "mass": null, "name": "Sr", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ti" ], "concentration": [ 1 ], "mass": null, "name": "Ti", "nattached": null, "original_name": null } ], "species_at_sites": [ "Sr", "Ti", "O", "O", "O", "Sr", "Ti", "O", "O", "O", "Sr", "Ti", "O", "O", "O", "Sr", "Ti", "O", "O", "O", "Sr", "Ti", "O", "O", "O", "Sr", "Ti", "O", "O", "O", "Sr", "Ti", "O", "O", "O", "Sr", "Ti", "O", "O", "O", "Sr", "Ti", "O", "O", "O", "Sr", "Ti", "O", "O", "O", "Sr", "Ti", "O", "O", "O", "Sr", "Ti", "O", "O", "O", "O" ] }	-46,150.853918	{ "cartesian_site_positions": [ [ 10, 10, 10.743737462178023 ], [ 10, 10, 9.993428537821977 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H2", "dimension_types": [ 1, 1, 1 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 20, 0, 0 ], [ 0, 20, 0 ], [ 0, 0, 20.737166 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ] }	-31.998199	{ "cartesian_site_positions": [ [ 0, 0, 10 ], [ 1.984966629975, 1.9849666299749997, 11.984966629975 ], [ 1.984966629975, 1.984966629975, 10 ], [ 0, 1.9849666299749997, 11.984966629975 ], [ 1.984966629975, -1.215441514906596e-16, 11.984966629975 ], [ 3.96993325995, 0, 10 ], [ 5.954899889925, 1.9849666299749997, 11.984966629975 ], [ 5.954899889925, 1.984966629975, 10 ], [ 3.96993325995, 1.9849666299749997, 11.984966629975 ], [ 5.954899889925, -1.215441514906596e-16, 11.984966629975 ], [ 0, 3.96993325995, 10 ], [ 1.984966629975, 5.954899889925, 11.984966629975 ], [ 1.984966629975, 5.954899889925, 10 ], [ 0, 5.954899889925, 11.984966629975 ], [ 1.984966629975, 3.96993325995, 11.984966629975 ], [ 3.96993325995, 3.96993325995, 10 ], [ 5.954899889925, 5.954899889925, 11.984966629975 ], [ 5.954899889925, 5.954899889925, 10 ], [ 3.96993325995, 5.954899889925, 11.984966629975 ], [ 5.954899889925, 3.96993325995, 11.984966629975 ], [ 0, -2.430883029813192e-16, 13.96993325995 ], [ 1.984966629975, 1.9849666299749995, 15.954899889925 ], [ 1.984966629975, 1.9849666299749997, 13.96993325995 ], [ 0, 1.9849666299749995, 15.954899889925 ], [ 1.984966629975, -3.6463245447197883e-16, 15.954899889925 ], [ 3.96993325995, -2.430883029813192e-16, 13.96993325995 ], [ 5.954899889925, 1.9849666299749995, 15.954899889925 ], [ 5.954899889925, 1.9849666299749997, 13.96993325995 ], [ 3.96993325995, 1.9849666299749995, 15.954899889925 ], [ 5.954899889925, -3.6463245447197883e-16, 15.954899889925 ], [ 0, 3.9699332599499995, 13.96993325995 ], [ 1.984966629975, 5.954899889925, 15.954899889925 ], [ 1.984966629975, 5.954899889925, 13.96993325995 ], [ 0, 5.954899889925, 15.954899889925 ], [ 1.984966629975, 3.9699332599499995, 15.954899889925 ], [ 3.96993325995, 3.9699332599499995, 13.96993325995 ], [ 5.954899889925, 5.954899889925, 15.954899889925 ], [ 5.954899889925, 5.954899889925, 13.96993325995 ], [ 3.96993325995, 5.954899889925, 15.954899889925 ], [ 5.954899889925, 3.9699332599499995, 15.954899889925 ], [ 0.10205210675597505, 0.043286461463847965, 18.051297184537834 ], [ 2.109126775403556, 1.881190261104011, 20.220852065466474 ], [ 1.9884702589085004, 2.007450183286948, 17.887695520413185 ], [ -0.06800376639889756, 2.0119280899532272, 19.906782063351486 ], [ 1.991779561779752, 0.03467788266062852, 19.89170609550539 ], [ 3.9250532903974027, 0.04612567722532999, 18.047387196762585 ], [ 6.033887911973453, 1.8929390007581508, 19.815509212643857 ], [ 5.93725503785822, 2.0081381407142844, 17.959480647994503 ], [ 3.955579358274843, 2.004829636730289, 19.931440368470223 ], [ 5.9313456095311485, 0.055905049559854404, 19.923199576744246 ], [ 0.10067642312975889, 3.8725313302374063, 18.046483402471946 ], [ 2.0914015691128665, 5.885745051794459, 19.816417619754745 ], [ 1.9993556468297204, 5.957173000478082, 17.952901541314887 ], [ -0.04747883254789669, 6.006285009043601, 19.924367137329185 ], [ 1.9865780530007995, 4.061359200300584, 19.910298929668226 ], [ 3.9281623008542246, 3.8718381492684943, 18.042771841108898 ], [ 6.044922790869107, 5.866660266267119, 19.788652597906335 ], [ 5.9377270209241715, 5.944870733465441, 17.955130806933738 ], [ 3.9364085996140665, 6.013829274806528, 19.941892180231868 ], [ 5.929949178285872, 4.036307687960003, 19.95109771123153 ], [ 1.9181998589535785, 2.002591391302635, 22.036261217542844 ], [ 1.124920388625881, 2.3867702694301065, 22.458676251856446 ] ], "chemical_formula_anonymous": "AB12C12D37", "chemical_formula_descriptive": "Sr12 Ti12 H1 O37", "chemical_formula_reduced": "HO37Sr12Ti12", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "O", "Sr", "Ti" ], "elements_ratios": [ 0.016129032258064516, 0.5967741935483871, 0.1935483870967742, 0.1935483870967742 ], "lattice_vectors": [ [ 7.9398665199, 0, 0 ], [ 0, 7.9398665199, 0 ], [ 0, 0, 29.924833149875 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 62, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sr" ], "concentration": [ 1 ], "mass": null, "name": "Sr", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ti" ], "concentration": [ 1 ], "mass": null, "name": "Ti", "nattached": null, "original_name": null } ], "species_at_sites": [ "Sr", "Ti", "O", "O", "O", "Sr", "Ti", "O", "O", "O", "Sr", "Ti", "O", "O", "O", "Sr", "Ti", "O", "O", "O", "Sr", "Ti", "O", "O", "O", "Sr", "Ti", "O", "O", "O", "Sr", "Ti", "O", "O", "O", "Sr", "Ti", "O", "O", "O", "Sr", "Ti", "O", "O", "O", "Sr", "Ti", "O", "O", "O", "Sr", "Ti", "O", "O", "O", "Sr", "Ti", "O", "O", "O", "O", "H" ] }	-46,169.544909	-2.691891	001
DickensElectronic2018	{ "cartesian_site_positions": [ [ 0, 0, 10 ], [ 2.08307795339, 2.08307795339, 12.08307795339 ], [ 2.08307795339, 2.08307795339, 10 ], [ 0, 2.08307795339, 12.08307795339 ], [ 2.08307795339, -1.2755173739967415e-16, 12.08307795339 ], [ 4.16615590678, 0, 10 ], [ 6.24923386017, 2.08307795339, 12.08307795339 ], [ 6.24923386017, 2.08307795339, 10 ], [ 4.16615590678, 2.08307795339, 12.08307795339 ], [ 6.24923386017, -1.2755173739967415e-16, 12.08307795339 ], [ 0, 4.16615590678, 10 ], [ 2.08307795339, 6.24923386017, 12.083077953390001 ], [ 2.08307795339, 6.24923386017, 10 ], [ 0, 6.24923386017, 12.083077953390001 ], [ 2.08307795339, 4.16615590678, 12.083077953390001 ], [ 4.16615590678, 4.16615590678, 10 ], [ 6.24923386017, 6.24923386017, 12.083077953390001 ], [ 6.24923386017, 6.24923386017, 10 ], [ 4.16615590678, 6.24923386017, 12.083077953390001 ], [ 6.24923386017, 4.16615590678, 12.083077953390001 ], [ 0, -2.551034747993483e-16, 14.16615590678 ], [ 2.08307795339, 2.0830779533899997, 16.24923386017 ], [ 2.08307795339, 2.0830779533899997, 14.16615590678 ], [ 0, 2.0830779533899997, 16.24923386017 ], [ 2.08307795339, -3.826552121990225e-16, 16.24923386017 ], [ 4.16615590678, -2.551034747993483e-16, 14.16615590678 ], [ 6.24923386017, 2.0830779533899997, 16.24923386017 ], [ 6.24923386017, 2.0830779533899997, 14.16615590678 ], [ 4.16615590678, 2.0830779533899997, 16.24923386017 ], [ 6.24923386017, -3.826552121990225e-16, 16.24923386017 ], [ 0, 4.16615590678, 14.16615590678 ], [ 2.08307795339, 6.24923386017, 16.24923386017 ], [ 2.08307795339, 6.24923386017, 14.16615590678 ], [ 0, 6.24923386017, 16.24923386017 ], [ 2.08307795339, 4.16615590678, 16.24923386017 ], [ 4.16615590678, 4.16615590678, 14.16615590678 ], [ 6.24923386017, 6.24923386017, 16.24923386017 ], [ 6.24923386017, 6.24923386017, 14.16615590678 ], [ 4.16615590678, 6.24923386017, 16.24923386017 ], [ 6.24923386017, 4.16615590678, 16.24923386017 ], [ 0.24164350560681339, 0.36158927689612586, 18.50006964332867 ], [ 2.121016301435135, 2.0809591616854326, 20.704040355528953 ], [ 1.7632847212427245, 2.151481105157683, 18.310139026783837 ], [ 0.01445929317540795, 2.0091044602164265, 20.45505958835314 ], [ 2.1298660868402988, 0.004686339944737053, 20.076680359624902 ], [ 4.206701748738096, 0.020475771828804508, 18.932069852918954 ], [ 6.327296752561732, 2.085527141164767, 20.32942847305913 ], [ 6.541230058673583, 1.960494792605664, 18.375248865383988 ], [ 4.164281202952626, 2.092523191051675, 20.00236897084301 ], [ 6.060365072798316, 0.00981185014525968, 20.478290533587504 ], [ 0.3912346626563432, 4.042822032197353, 18.41024137736008 ], [ 1.9989104151423376, 6.270138244222235, 20.32288795463489 ], [ 1.7634315977475856, 6.119711504482127, 18.367889549875354 ], [ -0.0055112839197114846, 6.273263005014346, 20.727217792446357 ], [ 2.122210060919951, 4.163132532556544, 20.24330605110472 ], [ 4.138917162493303, 4.173840186918179, 18.964039429712262 ], [ 6.327962627707797, 6.261427058970437, 20.338717218435875 ], [ 6.395077869541925, 6.301143393801587, 18.403066156286247 ], [ 4.118494825730298, 6.249844116580445, 20.196355883806596 ], [ 6.110422503433009, 4.157142201400679, 20.360626783766968 ], [ 2.347792426458911, 2.0111137944778723, 22.597624009194387 ] ], "chemical_formula_anonymous": "A12B12C37", "chemical_formula_descriptive": "Ca12 Zr12 O37", "chemical_formula_reduced": "Ca12O37Zr12", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ca", "O", "Zr" ], "elements_ratios": [ 0.19672131147540983, 0.6065573770491803, 0.19672131147540983 ], "lattice_vectors": [ [ 8.33231181356, 0, 0 ], [ 0, 8.33231181356, 0 ], [ 0, 0, 30.415389766949996 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 61, "species": [ { "attached": null, "chemical_symbols": [ "Ca" ], "concentration": [ 1 ], "mass": null, "name": "Ca", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Zr" ], "concentration": [ 1 ], "mass": null, "name": "Zr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ca", "Zr", "O", "O", "O", "Ca", "Zr", "O", "O", "O", "Ca", "Zr", "O", "O", "O", "Ca", "Zr", "O", "O", "O", "Ca", "Zr", "O", "O", "O", "Ca", "Zr", "O", "O", "O", "Ca", "Zr", "O", "O", "O", "Ca", "Zr", "O", "O", "O", "Ca", "Zr", "O", "O", "O", "Ca", "Zr", "O", "O", "O", "Ca", "Zr", "O", "O", "O", "Ca", "Zr", "O", "O", "O", "O" ] }	-45,446.159484	{ "cartesian_site_positions": [ [ 10, 10, 10.743737462178023 ], [ 10, 10, 9.993428537821977 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H2", "dimension_types": [ 1, 1, 1 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 20, 0, 0 ], [ 0, 20, 0 ], [ 0, 0, 20.737166 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ] }	-31.998199	{ "cartesian_site_positions": [ [ 0, 0, 10 ], [ 2.08307795339, 2.08307795339, 12.08307795339 ], [ 2.08307795339, 2.08307795339, 10 ], [ 0, 2.08307795339, 12.08307795339 ], [ 2.08307795339, -1.2755173739967415e-16, 12.08307795339 ], [ 4.16615590678, 0, 10 ], [ 6.24923386017, 2.08307795339, 12.08307795339 ], [ 6.24923386017, 2.08307795339, 10 ], [ 4.16615590678, 2.08307795339, 12.08307795339 ], [ 6.24923386017, -1.2755173739967415e-16, 12.08307795339 ], [ 0, 4.16615590678, 10 ], [ 2.08307795339, 6.24923386017, 12.083077953390001 ], [ 2.08307795339, 6.24923386017, 10 ], [ 0, 6.24923386017, 12.083077953390001 ], [ 2.08307795339, 4.16615590678, 12.083077953390001 ], [ 4.16615590678, 4.16615590678, 10 ], [ 6.24923386017, 6.24923386017, 12.083077953390001 ], [ 6.24923386017, 6.24923386017, 10 ], [ 4.16615590678, 6.24923386017, 12.083077953390001 ], [ 6.24923386017, 4.16615590678, 12.083077953390001 ], [ 0, -2.551034747993483e-16, 14.16615590678 ], [ 2.08307795339, 2.0830779533899997, 16.24923386017 ], [ 2.08307795339, 2.0830779533899997, 14.16615590678 ], [ 0, 2.0830779533899997, 16.24923386017 ], [ 2.08307795339, -3.826552121990225e-16, 16.24923386017 ], [ 4.16615590678, -2.551034747993483e-16, 14.16615590678 ], [ 6.24923386017, 2.0830779533899997, 16.24923386017 ], [ 6.24923386017, 2.0830779533899997, 14.16615590678 ], [ 4.16615590678, 2.0830779533899997, 16.24923386017 ], [ 6.24923386017, -3.826552121990225e-16, 16.24923386017 ], [ 0, 4.16615590678, 14.16615590678 ], [ 2.08307795339, 6.24923386017, 16.24923386017 ], [ 2.08307795339, 6.24923386017, 14.16615590678 ], [ 0, 6.24923386017, 16.24923386017 ], [ 2.08307795339, 4.16615590678, 16.24923386017 ], [ 4.16615590678, 4.16615590678, 14.16615590678 ], [ 6.24923386017, 6.24923386017, 16.24923386017 ], [ 6.24923386017, 6.24923386017, 14.16615590678 ], [ 4.16615590678, 6.24923386017, 16.24923386017 ], [ 6.24923386017, 4.16615590678, 16.24923386017 ], [ 0.24476186948396894, 0.3736071004638989, 18.443986693819568 ], [ 2.1242208690124738, 2.0903092046038556, 20.616304162074638 ], [ 1.7748858487541972, 2.161100532041329, 18.329696927410204 ], [ 0.025391727875532063, 2.008414726105679, 20.472719382949144 ], [ 2.133622411865725, 0.012443607274843747, 20.051592321666835 ], [ 4.236315218880268, 0.02520265292556631, 18.92825489596891 ], [ 6.345991128670589, 2.088334476649937, 20.32170855677906 ], [ 6.546977365908489, 1.9479154904121236, 18.375632507282013 ], [ 4.169396844324811, 2.09575185286282, 20.01735046550415 ], [ 6.08489709651942, 0.014229246957721004, 20.498516568348187 ], [ 0.4039652736167931, 4.04391451467773, 18.338066851184212 ], [ 1.9950413683350363, 6.2790648017614314, 20.310657105331213 ], [ 1.7530292574808612, 6.124224263365453, 18.362663181652664 ], [ 0.005696031085657323, 6.278595504129942, 20.805787037015893 ], [ 2.1268012340283193, 4.165266487459205, 20.22187205052626 ], [ 4.159225258637284, 4.190184902024247, 18.981676701708444 ], [ 6.349893772026286, 6.270381820079103, 20.35247687947809 ], [ 6.403204758474788, 6.317516835446801, 18.4153184602747 ], [ 4.122710596436275, 6.267420804305558, 20.22633348478133 ], [ 6.120007129822265, 4.164362564855472, 20.38644525263491 ], [ 2.3225809892871645, 2.0383757822497124, 22.602932028700046 ], [ 1.7989770389932889, 2.190023234869497, 23.406992284659005 ] ], "chemical_formula_anonymous": "AB12C12D37", "chemical_formula_descriptive": "Ca12 Zr12 H1 O37", "chemical_formula_reduced": "Ca12HO37Zr12", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ca", "H", "O", "Zr" ], "elements_ratios": [ 0.1935483870967742, 0.016129032258064516, 0.5967741935483871, 0.1935483870967742 ], "lattice_vectors": [ [ 8.33231181356, 0, 0 ], [ 0, 8.33231181356, 0 ], [ 0, 0, 30.415389766949996 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 62, "species": [ { "attached": null, "chemical_symbols": [ "Ca" ], "concentration": [ 1 ], "mass": null, "name": "Ca", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Zr" ], "concentration": [ 1 ], "mass": null, "name": "Zr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ca", "Zr", "O", "O", "O", "Ca", "Zr", "O", "O", "O", "Ca", "Zr", "O", "O", "O", "Ca", "Zr", "O", "O", "O", "Ca", "Zr", "O", "O", "O", "Ca", "Zr", "O", "O", "O", "Ca", "Zr", "O", "O", "O", "Ca", "Zr", "O", "O", "O", "Ca", "Zr", "O", "O", "O", "Ca", "Zr", "O", "O", "O", "Ca", "Zr", "O", "O", "O", "Ca", "Zr", "O", "O", "O", "O", "H" ] }	-45,465.312691	-3.154108	001
DickensElectronic2018	{ "cartesian_site_positions": [ [ 0, 0, 10 ], [ 2.06877221783, 2.06877221783, 12.068772217829999 ], [ 2.06877221783, 2.06877221783, 10 ], [ 0, 2.06877221783, 12.068772217829999 ], [ 2.06877221783, -1.2667576373652398e-16, 12.068772217829999 ], [ 4.13754443566, 0, 10 ], [ 6.206316653489998, 2.06877221783, 12.068772217829999 ], [ 6.206316653489998, 2.06877221783, 10 ], [ 4.13754443566, 2.06877221783, 12.068772217829999 ], [ 6.206316653489998, -1.2667576373652398e-16, 12.068772217829999 ], [ 0, 4.13754443566, 10 ], [ 2.06877221783, 6.206316653489998, 12.068772217829999 ], [ 2.06877221783, 6.206316653489998, 10 ], [ 0, 6.206316653489998, 12.068772217829999 ], [ 2.06877221783, 4.13754443566, 12.068772217829999 ], [ 4.13754443566, 4.13754443566, 10 ], [ 6.206316653489998, 6.206316653489998, 12.068772217829999 ], [ 6.206316653489998, 6.206316653489998, 10 ], [ 4.13754443566, 6.206316653489998, 12.068772217829999 ], [ 6.206316653489998, 4.13754443566, 12.068772217829999 ], [ 0, -2.5335152747304796e-16, 14.137544435659999 ], [ 2.06877221783, 2.0687722178299994, 16.206316653489996 ], [ 2.06877221783, 2.0687722178299994, 14.137544435659999 ], [ 0, 2.0687722178299994, 16.206316653489996 ], [ 2.06877221783, -3.8002729120957204e-16, 16.206316653489996 ], [ 4.13754443566, -2.5335152747304796e-16, 14.137544435659999 ], [ 6.206316653489998, 2.0687722178299994, 16.206316653489996 ], [ 6.206316653489998, 2.0687722178299994, 14.137544435659999 ], [ 4.13754443566, 2.0687722178299994, 16.206316653489996 ], [ 6.206316653489998, -3.8002729120957204e-16, 16.206316653489996 ], [ 0, 4.13754443566, 14.137544435659999 ], [ 2.06877221783, 6.206316653489998, 16.206316653489996 ], [ 2.06877221783, 6.206316653489998, 14.137544435659999 ], [ 0, 6.206316653489998, 16.206316653489996 ], [ 2.06877221783, 4.13754443566, 16.206316653489996 ], [ 4.13754443566, 4.13754443566, 14.137544435659999 ], [ 6.206316653489998, 6.206316653489998, 16.206316653489996 ], [ 6.206316653489998, 6.206316653489998, 14.137544435659999 ], [ 4.13754443566, 6.206316653489998, 16.206316653489996 ], [ 6.206316653489998, 4.13754443566, 16.206316653489996 ], [ -0.10488199679902631, 0.20620341323933739, 18.68681612173802 ], [ 2.1320619191107015, 2.090473797543458, 20.37518763640135 ], [ 1.543792382797141, 2.1036286265656665, 18.303901111783926 ], [ -0.08304685095504018, 2.093173110840144, 20.239529951675213 ], [ 2.0530570708761315, -0.012513058446945075, 19.94172667316375 ], [ 4.192421753453486, -0.2513607331479634, 18.629365823405788 ], [ 6.108305881906224, 2.0807935429079993, 20.563163198237564 ], [ 6.530393814008835, 2.0862459254896284, 18.177646791365586 ], [ 4.1450322474347905, 2.0922355739235834, 19.73402610459964 ], [ 6.163951041100034, 0.0070853447752456875, 20.106047031480088 ], [ -0.10763662462754509, 3.980470078400521, 18.69441081775048 ], [ 2.0186039159783715, 6.235799989834619, 20.54992346214643 ], [ 2.4942107140116914, 6.224110853570814, 18.158172485825656 ], [ -0.011958605652076099, 6.234096623615421, 19.983559169341564 ], [ 2.0606349986250896, 4.209592867551106, 19.96082518278782 ], [ 4.188692818139234, 4.4323449194621585, 18.64070558530403 ], [ 6.236055518432722, 6.2212054880854275, 20.631391151095382 ], [ 5.931005015935646, 6.210830168325542, 18.189586914939643 ], [ 4.1330669830241655, 6.247237383621491, 20.27778772619455 ], [ 6.162194644077721, 4.149674224783514, 20.114449383792508 ], [ 2.3548527022254557, 2.047773562948473, 22.27359354460563 ] ], "chemical_formula_anonymous": "A12B12C37", "chemical_formula_descriptive": "Ca12 Au12 O37", "chemical_formula_reduced": "Au12Ca12O37", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "Ca", "O" ], "elements_ratios": [ 0.19672131147540983, 0.19672131147540983, 0.6065573770491803 ], "lattice_vectors": [ [ 8.27508887132, 0, 0 ], [ 0, 8.27508887132, 0 ], [ 0, 0, 30.34386108915 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 61, "species": [ { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ca" ], "concentration": [ 1 ], "mass": null, "name": "Ca", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ca", "Au", "O", "O", "O", "Ca", "Au", "O", "O", "O", "Ca", "Au", "O", "O", "O", "Ca", "Au", "O", "O", "O", "Ca", "Au", "O", "O", "O", "Ca", "Au", "O", "O", "O", "Ca", "Au", "O", "O", "O", "Ca", "Au", "O", "O", "O", "Ca", "Au", "O", "O", "O", "Ca", "Au", "O", "O", "O", "Ca", "Au", "O", "O", "O", "Ca", "Au", "O", "O", "O", "O" ] }	-43,069.785518	{ "cartesian_site_positions": [ [ 10, 10, 10.743737462178023 ], [ 10, 10, 9.993428537821977 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H2", "dimension_types": [ 1, 1, 1 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 20, 0, 0 ], [ 0, 20, 0 ], [ 0, 0, 20.737166 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ] }	-31.998199	{ "cartesian_site_positions": [ [ 0, 0, 10 ], [ 2.06877221783, 2.06877221783, 12.068772217829999 ], [ 2.06877221783, 2.06877221783, 10 ], [ 0, 2.06877221783, 12.068772217829999 ], [ 2.06877221783, -1.2667576373652398e-16, 12.068772217829999 ], [ 4.13754443566, 0, 10 ], [ 6.206316653489998, 2.06877221783, 12.068772217829999 ], [ 6.206316653489998, 2.06877221783, 10 ], [ 4.13754443566, 2.06877221783, 12.068772217829999 ], [ 6.206316653489998, -1.2667576373652398e-16, 12.068772217829999 ], [ 0, 4.13754443566, 10 ], [ 2.06877221783, 6.206316653489998, 12.068772217829999 ], [ 2.06877221783, 6.206316653489998, 10 ], [ 0, 6.206316653489998, 12.068772217829999 ], [ 2.06877221783, 4.13754443566, 12.068772217829999 ], [ 4.13754443566, 4.13754443566, 10 ], [ 6.206316653489998, 6.206316653489998, 12.068772217829999 ], [ 6.206316653489998, 6.206316653489998, 10 ], [ 4.13754443566, 6.206316653489998, 12.068772217829999 ], [ 6.206316653489998, 4.13754443566, 12.068772217829999 ], [ 0, -2.5335152747304796e-16, 14.137544435659999 ], [ 2.06877221783, 2.0687722178299994, 16.206316653489996 ], [ 2.06877221783, 2.0687722178299994, 14.137544435659999 ], [ 0, 2.0687722178299994, 16.206316653489996 ], [ 2.06877221783, -3.8002729120957204e-16, 16.206316653489996 ], [ 4.13754443566, -2.5335152747304796e-16, 14.137544435659999 ], [ 6.206316653489998, 2.0687722178299994, 16.206316653489996 ], [ 6.206316653489998, 2.0687722178299994, 14.137544435659999 ], [ 4.13754443566, 2.0687722178299994, 16.206316653489996 ], [ 6.206316653489998, -3.8002729120957204e-16, 16.206316653489996 ], [ 0, 4.13754443566, 14.137544435659999 ], [ 2.06877221783, 6.206316653489998, 16.206316653489996 ], [ 2.06877221783, 6.206316653489998, 14.137544435659999 ], [ 0, 6.206316653489998, 16.206316653489996 ], [ 2.06877221783, 4.13754443566, 16.206316653489996 ], [ 4.13754443566, 4.13754443566, 14.137544435659999 ], [ 6.206316653489998, 6.206316653489998, 16.206316653489996 ], [ 6.206316653489998, 6.206316653489998, 14.137544435659999 ], [ 4.13754443566, 6.206316653489998, 16.206316653489996 ], [ 6.206316653489998, 4.13754443566, 16.206316653489996 ], [ -0.1153555684027095, 0.2210282265804069, 18.703644875835256 ], [ 2.103429200263768, 2.0992922483928855, 20.344662725977365 ], [ 1.4987343227581629, 2.0993161784387775, 18.302734833949497 ], [ -0.08686690176580542, 2.1611553704585504, 20.28351020815922 ], [ 2.040645276145738, -0.0035966257198463496, 19.945343797230215 ], [ 4.205891800169631, -0.23739488513896115, 18.63312778443697 ], [ 6.089858285892975, 2.0986279084373014, 20.573843399175455 ], [ 6.524575632312591, 2.074624333498174, 18.176931451441508 ], [ 4.140156955266038, 2.097530649951436, 19.742712595691494 ], [ 6.172877438827159, 0.02140205939050203, 20.13002436650872 ], [ -0.11623721633293217, 4.0036613534871, 18.69784519141825 ], [ 2.0177725354916776, 6.2434550509517, 20.552849930792956 ], [ 2.499897940147114, 6.235269785578651, 18.155964430065822 ], [ -0.013321734589748228, 6.238930552634281, 19.996849539300033 ], [ 2.053742268387851, 4.214543843002877, 19.96061451837687 ], [ 4.18593072678812, 4.4475453315130355, 18.645881810434297 ], [ 6.230813661047862, 6.233603735502973, 20.64222979583719 ], [ 5.943981158395994, 6.236618283299947, 18.19208336724943 ], [ 4.12993998266769, 6.255337577536445, 20.277952063865275 ], [ 6.15608863534737, 4.165611054720359, 20.119777147526342 ], [ 2.4115960376048213, 2.035047686314882, 22.35106519178112 ], [ 1.5686512637264245, 2.3776142142827066, 22.73164968070269 ] ], "chemical_formula_anonymous": "AB12C12D37", "chemical_formula_descriptive": "Ca12 H1 Au12 O37", "chemical_formula_reduced": "Au12Ca12HO37", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "Ca", "H", "O" ], "elements_ratios": [ 0.1935483870967742, 0.1935483870967742, 0.016129032258064516, 0.5967741935483871 ], "lattice_vectors": [ [ 8.27508887132, 0, 0 ], [ 0, 8.27508887132, 0 ], [ 0, 0, 30.34386108915 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 62, "species": [ { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ca" ], "concentration": [ 1 ], "mass": null, "name": "Ca", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ca", "Au", "O", "O", "O", "Ca", "Au", "O", "O", "O", "Ca", "Au", "O", "O", "O", "Ca", "Au", "O", "O", "O", "Ca", "Au", "O", "O", "O", "Ca", "Au", "O", "O", "O", "Ca", "Au", "O", "O", "O", "Ca", "Au", "O", "O", "O", "Ca", "Au", "O", "O", "O", "Ca", "Au", "O", "O", "O", "Ca", "Au", "O", "O", "O", "Ca", "Au", "O", "O", "O", "O", "H" ] }	-43,088.451164	-2.666546	001
DickensElectronic2018	{ "cartesian_site_positions": [ [ 0, 0, 9.999999999999998 ], [ 2.094811264005, 2.094811264005, 12.094811264004997 ], [ 2.094811264005, 2.094811264005, 9.999999999999998 ], [ 0, 2.094811264005, 12.094811264004997 ], [ 2.094811264005, -1.2827019546407718e-16, 12.094811264004997 ], [ 4.18962252801, 0, 9.999999999999998 ], [ 6.284433792015, 2.094811264005, 12.094811264004997 ], [ 6.284433792015, 2.094811264005, 9.999999999999998 ], [ 4.18962252801, 2.094811264005, 12.094811264004997 ], [ 6.284433792015, -1.2827019546407718e-16, 12.094811264004997 ], [ 0, 4.18962252801, 9.999999999999998 ], [ 2.094811264005, 6.284433792015, 12.094811264005 ], [ 2.094811264005, 6.284433792015, 9.999999999999998 ], [ 0, 6.284433792015, 12.094811264005 ], [ 2.094811264005, 4.18962252801, 12.094811264005 ], [ 4.18962252801, 4.18962252801, 9.999999999999998 ], [ 6.284433792015, 6.284433792015, 12.094811264005 ], [ 6.284433792015, 6.284433792015, 9.999999999999998 ], [ 4.18962252801, 6.284433792015, 12.094811264005 ], [ 6.284433792015, 4.18962252801, 12.094811264005 ], [ 0, -2.5654039092815437e-16, 14.189622528009998 ], [ 2.094811264005, 2.0948112640049996, 16.284433792014998 ], [ 2.094811264005, 2.0948112640049996, 14.189622528009998 ], [ 0, 2.0948112640049996, 16.284433792014998 ], [ 2.094811264005, -3.8481058639223165e-16, 16.284433792014998 ], [ 4.18962252801, -2.5654039092815437e-16, 14.189622528009998 ], [ 6.284433792015, 2.0948112640049996, 16.284433792014998 ], [ 6.284433792015, 2.0948112640049996, 14.189622528009998 ], [ 4.18962252801, 2.0948112640049996, 16.284433792014998 ], [ 6.284433792015, -3.8481058639223165e-16, 16.284433792014998 ], [ 0, 4.18962252801, 14.189622528009998 ], [ 2.094811264005, 6.284433792015, 16.284433792014998 ], [ 2.094811264005, 6.284433792015, 14.189622528009998 ], [ 0, 6.284433792015, 16.284433792014998 ], [ 2.094811264005, 4.18962252801, 16.284433792014998 ], [ 4.18962252801, 4.18962252801, 14.189622528009998 ], [ 6.284433792015, 6.284433792015, 16.284433792014998 ], [ 6.284433792015, 6.284433792015, 14.189622528009998 ], [ 4.18962252801, 6.284433792015, 16.284433792014998 ], [ 6.284433792015, 4.18962252801, 16.284433792014998 ], [ -0.02910034477613136, -0.028980284375670136, 18.632902640343893 ], [ 2.0948125641461037, 2.0948221176809634, 20.635265325465603 ], [ 2.094806069765944, 2.0947732473564638, 18.430595976807904 ], [ -0.0693280724373971, 2.0948166192805475, 20.222416485251692 ], [ 2.0948109960968258, -0.06935209774353765, 20.222398775602553 ], [ 4.218720595810009, -0.028978025728396948, 18.632897723118422 ], [ 6.284434205297852, 2.094813130821653, 20.776645694941763 ], [ 6.284434689981754, 2.0948016372785307, 18.270492344485785 ], [ 4.258950757426737, 2.0948163156451978, 20.222415567024225 ], [ 6.284433889830314, -0.005358313859169533, 20.33650752679503 ], [ -0.029105209363097243, 4.218613783011124, 18.632913541426767 ], [ 2.094811483253792, 6.284441039506289, 20.776614067939 ], [ 2.094811858786207, 6.284428628778558, 18.270550862337156 ], [ -0.005367406205098125, 6.284435573427767, 20.336485390756128 ], [ 2.094812351038857, 4.258980987567658, 20.222395437658303 ], [ 4.2187303693102605, 4.2186173761959465, 18.632918478459914 ], [ 6.2844340100573275, 6.28443815560642, 20.819053484349386 ], [ 6.2844328719418625, 6.2844313044246105, 18.277387708210252 ], [ 4.194990006702346, 6.284439923335684, 20.336485500507777 ], [ 6.284433069664215, 4.194984133442798, 20.336508827017592 ], [ 2.0948103881660085, 2.0948057241068367, 22.537326230609406 ] ], "chemical_formula_anonymous": "A12B12C37", "chemical_formula_descriptive": "Sr12 Au12 O37", "chemical_formula_reduced": "Au12O37Sr12", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "O", "Sr" ], "elements_ratios": [ 0.19672131147540983, 0.6065573770491803, 0.19672131147540983 ], "lattice_vectors": [ [ 8.37924505602, 0, 0 ], [ 0, 8.37924505602, 0 ], [ 0, 0, 30.474056320024996 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 61, "species": [ { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sr" ], "concentration": [ 1 ], "mass": null, "name": "Sr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Sr", "Au", "O", "O", "O", "Sr", "Au", "O", "O", "O", "Sr", "Au", "O", "O", "O", "Sr", "Au", "O", "O", "O", "Sr", "Au", "O", "O", "O", "Sr", "Au", "O", "O", "O", "Sr", "Au", "O", "O", "O", "Sr", "Au", "O", "O", "O", "Sr", "Au", "O", "O", "O", "Sr", "Au", "O", "O", "O", "Sr", "Au", "O", "O", "O", "Sr", "Au", "O", "O", "O", "O" ] }	-40,923.410144	{ "cartesian_site_positions": [ [ 10, 10, 10.743737462178023 ], [ 10, 10, 9.993428537821977 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H2", "dimension_types": [ 1, 1, 1 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 20, 0, 0 ], [ 0, 20, 0 ], [ 0, 0, 20.737166 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ] }	-31.998199	{ "cartesian_site_positions": [ [ 0, 0, 9.999999999999998 ], [ 2.094811264005, 2.094811264005, 12.094811264004997 ], [ 2.094811264005, 2.094811264005, 9.999999999999998 ], [ 0, 2.094811264005, 12.094811264004997 ], [ 2.094811264005, -1.2827019546407718e-16, 12.094811264004997 ], [ 4.18962252801, 0, 9.999999999999998 ], [ 6.284433792015, 2.094811264005, 12.094811264004997 ], [ 6.284433792015, 2.094811264005, 9.999999999999998 ], [ 4.18962252801, 2.094811264005, 12.094811264004997 ], [ 6.284433792015, -1.2827019546407718e-16, 12.094811264004997 ], [ 0, 4.18962252801, 9.999999999999998 ], [ 2.094811264005, 6.284433792015, 12.094811264005 ], [ 2.094811264005, 6.284433792015, 9.999999999999998 ], [ 0, 6.284433792015, 12.094811264005 ], [ 2.094811264005, 4.18962252801, 12.094811264005 ], [ 4.18962252801, 4.18962252801, 9.999999999999998 ], [ 6.284433792015, 6.284433792015, 12.094811264005 ], [ 6.284433792015, 6.284433792015, 9.999999999999998 ], [ 4.18962252801, 6.284433792015, 12.094811264005 ], [ 6.284433792015, 4.18962252801, 12.094811264005 ], [ 0, -2.5654039092815437e-16, 14.189622528009998 ], [ 2.094811264005, 2.0948112640049996, 16.284433792014998 ], [ 2.094811264005, 2.0948112640049996, 14.189622528009998 ], [ 0, 2.0948112640049996, 16.284433792014998 ], [ 2.094811264005, -3.8481058639223165e-16, 16.284433792014998 ], [ 4.18962252801, -2.5654039092815437e-16, 14.189622528009998 ], [ 6.284433792015, 2.0948112640049996, 16.284433792014998 ], [ 6.284433792015, 2.0948112640049996, 14.189622528009998 ], [ 4.18962252801, 2.0948112640049996, 16.284433792014998 ], [ 6.284433792015, -3.8481058639223165e-16, 16.284433792014998 ], [ 0, 4.18962252801, 14.189622528009998 ], [ 2.094811264005, 6.284433792015, 16.284433792014998 ], [ 2.094811264005, 6.284433792015, 14.189622528009998 ], [ 0, 6.284433792015, 16.284433792014998 ], [ 2.094811264005, 4.18962252801, 16.284433792014998 ], [ 4.18962252801, 4.18962252801, 14.189622528009998 ], [ 6.284433792015, 6.284433792015, 16.284433792014998 ], [ 6.284433792015, 6.284433792015, 14.189622528009998 ], [ 4.18962252801, 6.284433792015, 16.284433792014998 ], [ 6.284433792015, 4.18962252801, 16.284433792014998 ], [ -0.03737508176731494, 0.025373157887824595, 18.591766883846592 ], [ 2.1237134968322184, 2.0904563560228047, 20.512921424974667 ], [ 1.6553946139049003, 2.11110378309866, 18.405816492216612 ], [ -0.07790246392484516, 2.1442854671665894, 20.306813917957395 ], [ 2.1321216634097304, -0.07248913959438513, 20.13802781784103 ], [ 4.325552111199087, -0.10567832214145956, 18.572000895466008 ], [ 6.241124492078615, 2.100906091182598, 20.743777392057048 ], [ 6.333197447306209, 2.0459875150990525, 18.270227768756172 ], [ 4.221293577700711, 2.105940765758707, 20.045180705084878 ], [ 6.291898207612609, 0.000535107924343838, 20.336904569540557 ], [ -0.03691891686621014, 4.211317599057062, 18.592051003681775 ], [ 2.1015356043737556, 6.295420115508364, 20.74046141986577 ], [ 2.148985351956753, 6.242187248891399, 18.266905403873558 ], [ 0.001116662543681905, 6.298179320947317, 20.313458108411726 ], [ 2.114692546327037, 4.268073568975847, 20.17462612861534 ], [ 4.26526423600909, 4.326320607644644, 18.582713217673593 ], [ 6.296581704884466, 6.286060324589631, 20.812949763620377 ], [ 6.240029094343909, 6.3049651422990785, 18.280289099359912 ], [ 4.20518712323956, 6.296689168648621, 20.33382926970067 ], [ 6.267028689347699, 4.197201198323332, 20.317279615816 ], [ 2.249741360253591, 2.033438798725219, 22.53516487859354 ], [ 1.4083531326805534, 2.4553650858180793, 22.832159348484787 ] ], "chemical_formula_anonymous": "AB12C12D37", "chemical_formula_descriptive": "Sr12 H1 Au12 O37", "chemical_formula_reduced": "Au12HO37Sr12", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "H", "O", "Sr" ], "elements_ratios": [ 0.1935483870967742, 0.016129032258064516, 0.5967741935483871, 0.1935483870967742 ], "lattice_vectors": [ [ 8.37924505602, 0, 0 ], [ 0, 8.37924505602, 0 ], [ 0, 0, 30.474056320024996 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 62, "species": [ { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sr" ], "concentration": [ 1 ], "mass": null, "name": "Sr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Sr", "Au", "O", "O", "O", "Sr", "Au", "O", "O", "O", "Sr", "Au", "O", "O", "O", "Sr", "Au", "O", "O", "O", "Sr", "Au", "O", "O", "O", "Sr", "Au", "O", "O", "O", "Sr", "Au", "O", "O", "O", "Sr", "Au", "O", "O", "O", "Sr", "Au", "O", "O", "O", "Sr", "Au", "O", "O", "O", "Sr", "Au", "O", "O", "O", "Sr", "Au", "O", "O", "O", "O", "H" ] }	-40,942.185231	-2.775987	001
DickensElectronic2018	{ "cartesian_site_positions": [ [ 0, 0, 10 ], [ 2.032123463815, 2.032123463815, 12.032123463815001 ], [ 2.032123463815, 2.032123463815, 10 ], [ 0, 2.032123463815, 12.032123463815001 ], [ 2.032123463815, -1.244316747716636e-16, 12.032123463815001 ], [ 4.06424692763, 0, 10 ], [ 6.096370391445, 2.032123463815, 12.032123463815001 ], [ 6.096370391445, 2.032123463815, 10 ], [ 4.06424692763, 2.032123463815, 12.032123463815001 ], [ 6.096370391445, -1.244316747716636e-16, 12.032123463815001 ], [ 0, 4.06424692763, 10 ], [ 2.032123463815, 6.096370391445, 12.032123463815001 ], [ 2.032123463815, 6.096370391445, 10 ], [ 0, 6.096370391445, 12.032123463815001 ], [ 2.032123463815, 4.06424692763, 12.032123463815001 ], [ 4.06424692763, 4.06424692763, 10 ], [ 6.096370391445, 6.096370391445, 12.032123463815001 ], [ 6.096370391445, 6.096370391445, 10 ], [ 4.06424692763, 6.096370391445, 12.032123463815001 ], [ 6.096370391445, 4.06424692763, 12.032123463815001 ], [ 0, -2.488633495433272e-16, 14.06424692763 ], [ 2.032123463815, 2.0321234638149996, 16.096370391445 ], [ 2.032123463815, 2.0321234638149996, 14.06424692763 ], [ 0, 2.0321234638149996, 16.096370391445 ], [ 2.032123463815, -3.732950243149908e-16, 16.096370391445 ], [ 4.06424692763, -2.488633495433272e-16, 14.06424692763 ], [ 6.096370391445, 2.0321234638149996, 16.096370391445 ], [ 6.096370391445, 2.0321234638149996, 14.06424692763 ], [ 4.06424692763, 2.0321234638149996, 16.096370391445 ], [ 6.096370391445, -3.732950243149908e-16, 16.096370391445 ], [ 0, 4.06424692763, 14.06424692763 ], [ 2.032123463815, 6.096370391445, 16.096370391445 ], [ 2.032123463815, 6.096370391445, 14.06424692763 ], [ 0, 6.096370391445, 16.096370391445 ], [ 2.032123463815, 4.06424692763, 16.096370391445 ], [ 4.06424692763, 4.06424692763, 14.06424692763 ], [ 6.096370391445, 6.096370391445, 16.096370391445 ], [ 6.096370391445, 6.096370391445, 14.06424692763 ], [ 4.06424692763, 6.096370391445, 16.096370391445 ], [ 6.096370391445, 4.06424692763, 16.096370391445 ], [ 0.1551514420612595, 0.006873518363809799, 18.388898100965793 ], [ 2.013113170015135, 2.0631205380107946, 20.30625638730614 ], [ 2.0057439426819506, 1.7073657380344294, 18.102209484009478 ], [ -0.010637430549857147, 2.0063692024535995, 19.824015569948386 ], [ 1.998194529679376, 0.007279810223547428, 20.032798686378243 ], [ 3.8468985766374586, 0.026895005033224513, 18.378947002206324 ], [ 6.0754691660899045, 1.9516038824769877, 20.18866173939497 ], [ 6.068020180936481, 2.4392672088550453, 18.083861868391264 ], [ 4.031229116395706, 2.024648314553256, 19.835805156620445 ], [ 6.066324860565854, -0.0049600110341120685, 19.620108696906854 ], [ -0.17425189560434381, 4.052091207991911, 18.453181001015796 ], [ 2.027272299494597, 6.0457723265974455, 20.18626624061645 ], [ 1.99505962983049, 6.510984827218711, 18.080078306388355 ], [ -0.008160662222634658, 6.085149033336561, 19.840887195457242 ], [ 2.030133762078731, 4.042123399355286, 19.66251971290978 ], [ 4.221693728415057, 4.060269391123135, 18.430623807308873 ], [ 6.083390542115858, 6.153558801724953, 20.16711526683926 ], [ 6.116510505851407, 5.6799332378213645, 18.07594929642362 ], [ 4.056919352946643, 6.124243195408441, 19.806822082699508 ], [ 6.067003743707881, 4.059096376036987, 20.077579233304927 ], [ 1.938888094949356, 2.2703744812394326, 22.084457295819664 ] ], "chemical_formula_anonymous": "A12B12C37", "chemical_formula_descriptive": "La12 Ir12 O37", "chemical_formula_reduced": "Ir12La12O37", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ir", "La", "O" ], "elements_ratios": [ 0.19672131147540983, 0.19672131147540983, 0.6065573770491803 ], "lattice_vectors": [ [ 8.12849385526, 0, 0 ], [ 0, 8.12849385526, 0 ], [ 0, 0, 30.160617319075005 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 61, "species": [ { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "La" ], "concentration": [ 1 ], "mass": null, "name": "La", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "La", "Ir", "O", "O", "O", "La", "Ir", "O", "O", "O", "La", "Ir", "O", "O", "O", "La", "Ir", "O", "O", "O", "La", "Ir", "O", "O", "O", "La", "Ir", "O", "O", "O", "La", "Ir", "O", "O", "O", "La", "Ir", "O", "O", "O", "La", "Ir", "O", "O", "O", "La", "Ir", "O", "O", "O", "La", "Ir", "O", "O", "O", "La", "Ir", "O", "O", "O", "O" ] }	-43,206.155897	{ "cartesian_site_positions": [ [ 10, 10, 10.743737462178023 ], [ 10, 10, 9.993428537821977 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H2", "dimension_types": [ 1, 1, 1 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 20, 0, 0 ], [ 0, 20, 0 ], [ 0, 0, 20.737166 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ] }	-31.998199	{ "cartesian_site_positions": [ [ 0, 0, 10 ], [ 2.032123463815, 2.032123463815, 12.032123463815001 ], [ 2.032123463815, 2.032123463815, 10 ], [ 0, 2.032123463815, 12.032123463815001 ], [ 2.032123463815, -1.244316747716636e-16, 12.032123463815001 ], [ 4.06424692763, 0, 10 ], [ 6.096370391445, 2.032123463815, 12.032123463815001 ], [ 6.096370391445, 2.032123463815, 10 ], [ 4.06424692763, 2.032123463815, 12.032123463815001 ], [ 6.096370391445, -1.244316747716636e-16, 12.032123463815001 ], [ 0, 4.06424692763, 10 ], [ 2.032123463815, 6.096370391445, 12.032123463815001 ], [ 2.032123463815, 6.096370391445, 10 ], [ 0, 6.096370391445, 12.032123463815001 ], [ 2.032123463815, 4.06424692763, 12.032123463815001 ], [ 4.06424692763, 4.06424692763, 10 ], [ 6.096370391445, 6.096370391445, 12.032123463815001 ], [ 6.096370391445, 6.096370391445, 10 ], [ 4.06424692763, 6.096370391445, 12.032123463815001 ], [ 6.096370391445, 4.06424692763, 12.032123463815001 ], [ 0, -2.488633495433272e-16, 14.06424692763 ], [ 2.032123463815, 2.0321234638149996, 16.096370391445 ], [ 2.032123463815, 2.0321234638149996, 14.06424692763 ], [ 0, 2.0321234638149996, 16.096370391445 ], [ 2.032123463815, -3.732950243149908e-16, 16.096370391445 ], [ 4.06424692763, -2.488633495433272e-16, 14.06424692763 ], [ 6.096370391445, 2.0321234638149996, 16.096370391445 ], [ 6.096370391445, 2.0321234638149996, 14.06424692763 ], [ 4.06424692763, 2.0321234638149996, 16.096370391445 ], [ 6.096370391445, -3.732950243149908e-16, 16.096370391445 ], [ 0, 4.06424692763, 14.06424692763 ], [ 2.032123463815, 6.096370391445, 16.096370391445 ], [ 2.032123463815, 6.096370391445, 14.06424692763 ], [ 0, 6.096370391445, 16.096370391445 ], [ 2.032123463815, 4.06424692763, 16.096370391445 ], [ 4.06424692763, 4.06424692763, 14.06424692763 ], [ 6.096370391445, 6.096370391445, 16.096370391445 ], [ 6.096370391445, 6.096370391445, 14.06424692763 ], [ 4.06424692763, 6.096370391445, 16.096370391445 ], [ 6.096370391445, 4.06424692763, 16.096370391445 ], [ 0.1602128064902227, 0.030307942233708966, 18.430948389340394 ], [ 2.037969238279157, 2.078149057405864, 20.21915187781823 ], [ 1.9979774556375494, 1.656095270006601, 18.103687921261855 ], [ -0.005951703149908879, 2.060387066860183, 19.88177593685569 ], [ 2.0084174707108926, 0.008383279693585443, 20.062191848510466 ], [ 3.8537516375874934, 0.017277660214544348, 18.393614040915406 ], [ 6.081046426106336, 1.9700054574268298, 20.200759029163127 ], [ 6.141714618790521, 2.4408487787609303, 18.081331655145526 ], [ 4.069892557335104, 2.0070388220586284, 19.80840674731665 ], [ 6.0793559358668965, 0.004921309177191976, 19.63820841437109 ], [ -0.14223885933488536, 4.0684729259054535, 18.47042696935325 ], [ 2.0373232827410375, 6.053782631032447, 20.19131054771301 ], [ 1.9914913505434355, 6.510038601903381, 18.079174898583187 ], [ -0.000814231054306214, 6.114733929698755, 19.868174354052037 ], [ 2.0660013757467, 4.055690583697173, 19.673630737679485 ], [ 4.264519527947248, 4.058800491610186, 18.43982089082679 ], [ 6.0853915136976084, 6.166635261800076, 20.180255617124285 ], [ 6.134829365943444, 5.684078945131664, 18.078787839909364 ], [ 4.0606298015426825, 6.123538178481876, 19.805889728080604 ], [ 6.073080900268767, 4.067498827506286, 20.086565714408646 ], [ 2.0980647711351557, 2.2728374881562163, 22.18020576943141 ], [ 1.1705452679649664, 2.280888104695454, 22.513208383424214 ] ], "chemical_formula_anonymous": "AB12C12D37", "chemical_formula_descriptive": "La12 Ir12 H1 O37", "chemical_formula_reduced": "HIr12La12O37", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ir", "La", "O" ], "elements_ratios": [ 0.016129032258064516, 0.1935483870967742, 0.1935483870967742, 0.5967741935483871 ], "lattice_vectors": [ [ 8.12849385526, 0, 0 ], [ 0, 8.12849385526, 0 ], [ 0, 0, 30.160617319075005 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 62, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "La" ], "concentration": [ 1 ], "mass": null, "name": "La", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "La", "Ir", "O", "O", "O", "La", "Ir", "O", "O", "O", "La", "Ir", "O", "O", "O", "La", "Ir", "O", "O", "O", "La", "Ir", "O", "O", "O", "La", "Ir", "O", "O", "O", "La", "Ir", "O", "O", "O", "La", "Ir", "O", "O", "O", "La", "Ir", "O", "O", "O", "La", "Ir", "O", "O", "O", "La", "Ir", "O", "O", "O", "La", "Ir", "O", "O", "O", "O", "H" ] }	-43,223.564761	-1.409764	001
DickensElectronic2018	{ "cartesian_site_positions": [ [ 0, 0, 10 ], [ 2.000474780275, 2.000474780275, 12.000474780274999 ], [ 2.000474780275, 2.000474780275, 10 ], [ 0, 2.000474780275, 12.000474780274999 ], [ 2.000474780275, -1.2249375182193915e-16, 12.000474780274999 ], [ 4.00094956055, 0, 10 ], [ 6.001424340824999, 2.000474780275, 12.000474780274999 ], [ 6.001424340824999, 2.000474780275, 10 ], [ 4.00094956055, 2.000474780275, 12.000474780274999 ], [ 6.001424340824999, -1.2249375182193915e-16, 12.000474780274999 ], [ 0, 4.00094956055, 10 ], [ 2.000474780275, 6.001424340824999, 12.000474780275 ], [ 2.000474780275, 6.001424340824999, 10 ], [ 0, 6.001424340824999, 12.000474780275 ], [ 2.000474780275, 4.00094956055, 12.000474780275 ], [ 4.00094956055, 4.00094956055, 10 ], [ 6.001424340824999, 6.001424340824999, 12.000474780275 ], [ 6.001424340824999, 6.001424340824999, 10 ], [ 4.00094956055, 6.001424340824999, 12.000474780275 ], [ 6.001424340824999, 4.00094956055, 12.000474780275 ], [ 0, -2.449875036438783e-16, 14.000949560549998 ], [ 2.000474780275, 2.0004747802749994, 16.001424340825 ], [ 2.000474780275, 2.0004747802749994, 14.000949560549998 ], [ 0, 2.0004747802749994, 16.001424340825 ], [ 2.000474780275, -3.6748125546581746e-16, 16.001424340825 ], [ 4.00094956055, -2.449875036438783e-16, 14.000949560549998 ], [ 6.001424340824999, 2.0004747802749994, 16.001424340825 ], [ 6.001424340824999, 2.0004747802749994, 14.000949560549998 ], [ 4.00094956055, 2.0004747802749994, 16.001424340825 ], [ 6.001424340824999, -3.6748125546581746e-16, 16.001424340825 ], [ 0, 4.00094956055, 14.000949560549998 ], [ 2.000474780275, 6.001424340824999, 16.001424340825 ], [ 2.000474780275, 6.001424340824999, 14.000949560549998 ], [ 0, 6.001424340824999, 16.001424340825 ], [ 2.000474780275, 4.00094956055, 16.001424340825 ], [ 4.00094956055, 4.00094956055, 14.000949560549998 ], [ 6.001424340824999, 6.001424340824999, 16.001424340825 ], [ 6.001424340824999, 6.001424340824999, 14.000949560549998 ], [ 4.00094956055, 6.001424340824999, 16.001424340825 ], [ 6.001424340824999, 4.00094956055, 16.001424340825 ], [ -0.43227587203682094, 0.07762980275001859, 18.46257560121062 ], [ 1.5316284783091239, 1.989667287769991, 20.413674837983297 ], [ 1.9669520160420362, 2.0016970787769353, 17.993172036856468 ], [ -0.36334680796321434, 1.9690347717040464, 19.890986207949425 ], [ 1.589942580174723, 0.019516626835669005, 19.964356151166093 ], [ 3.4056834036975006, 0.11025523616280546, 18.42278125628878 ], [ 5.452937673164238, 1.994150424700033, 19.864986664476294 ], [ 6.033491340587026, 1.984310217890716, 17.948297948964882 ], [ 3.5691977364257204, 2.027969091128454, 20.262119491036074 ], [ 5.508041066131114, 0.004542067869455825, 19.874843992645637 ], [ -0.4378962583888352, 3.890736605968243, 18.46510087314576 ], [ 1.5702898260166855, 5.99764167623249, 19.896623308285996 ], [ 1.9457901152441957, 6.023430421130082, 17.99128507617584 ], [ -0.38756359631073045, 6.023055978784776, 20.000682806263487 ], [ 1.528456784479478, 3.9758585037643894, 19.971768005007792 ], [ 3.3974767701763984, 3.887393658809315, 18.456703405412387 ], [ 5.548778618686353, 5.998536908620827, 19.844726013423532 ], [ 6.013404539471071, 6.004849351123781, 17.957300264976023 ], [ 3.6168995556814543, 5.971923438857168, 19.9943280395581 ], [ 5.52815684549304, 3.987859420067826, 19.86400364293855 ], [ 1.4126803675449482, 1.9655692697670955, 22.125447876419205 ] ], "chemical_formula_anonymous": "A12B12C37", "chemical_formula_descriptive": "Ca12 W12 O37", "chemical_formula_reduced": "Ca12O37W12", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ca", "O", "W" ], "elements_ratios": [ 0.19672131147540983, 0.6065573770491803, 0.19672131147540983 ], "lattice_vectors": [ [ 8.0018991211, 0, 0 ], [ 0, 8.0018991211, 0 ], [ 0, 0, 30.002373901374998 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 61, "species": [ { "attached": null, "chemical_symbols": [ "Ca" ], "concentration": [ 1 ], "mass": null, "name": "Ca", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ca", "W", "O", "O", "O", "Ca", "W", "O", "O", "O", "Ca", "W", "O", "O", "O", "Ca", "W", "O", "O", "O", "Ca", "W", "O", "O", "O", "Ca", "W", "O", "O", "O", "Ca", "W", "O", "O", "O", "Ca", "W", "O", "O", "O", "Ca", "W", "O", "O", "O", "Ca", "W", "O", "O", "O", "Ca", "W", "O", "O", "O", "Ca", "W", "O", "O", "O", "O" ] }	-55,212.199225	{ "cartesian_site_positions": [ [ 10, 10, 10.743737462178023 ], [ 10, 10, 9.993428537821977 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H2", "dimension_types": [ 1, 1, 1 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 20, 0, 0 ], [ 0, 20, 0 ], [ 0, 0, 20.737166 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ] }	-31.998199	{ "cartesian_site_positions": [ [ 0, 0, 10 ], [ 2.000474780275, 2.000474780275, 12.000474780274999 ], [ 2.000474780275, 2.000474780275, 10 ], [ 0, 2.000474780275, 12.000474780274999 ], [ 2.000474780275, -1.2249375182193915e-16, 12.000474780274999 ], [ 4.00094956055, 0, 10 ], [ 6.001424340824999, 2.000474780275, 12.000474780274999 ], [ 6.001424340824999, 2.000474780275, 10 ], [ 4.00094956055, 2.000474780275, 12.000474780274999 ], [ 6.001424340824999, -1.2249375182193915e-16, 12.000474780274999 ], [ 0, 4.00094956055, 10 ], [ 2.000474780275, 6.001424340824999, 12.000474780275 ], [ 2.000474780275, 6.001424340824999, 10 ], [ 0, 6.001424340824999, 12.000474780275 ], [ 2.000474780275, 4.00094956055, 12.000474780275 ], [ 4.00094956055, 4.00094956055, 10 ], [ 6.001424340824999, 6.001424340824999, 12.000474780275 ], [ 6.001424340824999, 6.001424340824999, 10 ], [ 4.00094956055, 6.001424340824999, 12.000474780275 ], [ 6.001424340824999, 4.00094956055, 12.000474780275 ], [ 0, -2.449875036438783e-16, 14.000949560549998 ], [ 2.000474780275, 2.0004747802749994, 16.001424340825 ], [ 2.000474780275, 2.0004747802749994, 14.000949560549998 ], [ 0, 2.0004747802749994, 16.001424340825 ], [ 2.000474780275, -3.6748125546581746e-16, 16.001424340825 ], [ 4.00094956055, -2.449875036438783e-16, 14.000949560549998 ], [ 6.001424340824999, 2.0004747802749994, 16.001424340825 ], [ 6.001424340824999, 2.0004747802749994, 14.000949560549998 ], [ 4.00094956055, 2.0004747802749994, 16.001424340825 ], [ 6.001424340824999, -3.6748125546581746e-16, 16.001424340825 ], [ 0, 4.00094956055, 14.000949560549998 ], [ 2.000474780275, 6.001424340824999, 16.001424340825 ], [ 2.000474780275, 6.001424340824999, 14.000949560549998 ], [ 0, 6.001424340824999, 16.001424340825 ], [ 2.000474780275, 4.00094956055, 16.001424340825 ], [ 4.00094956055, 4.00094956055, 14.000949560549998 ], [ 6.001424340824999, 6.001424340824999, 16.001424340825 ], [ 6.001424340824999, 6.001424340824999, 14.000949560549998 ], [ 4.00094956055, 6.001424340824999, 16.001424340825 ], [ 6.001424340824999, 4.00094956055, 16.001424340825 ], [ -0.45116849768443845, 0.0308191907507289, 18.456291016868075 ], [ 1.6075586670761532, 2.001274022834878, 20.122855634618887 ], [ 1.9408957100905488, 2.024529495323142, 18.005480422814728 ], [ -0.35919776224707567, 1.9775757808763756, 19.977916933169883 ], [ 1.5986876445950948, 0.00595313616013063, 19.94151456539436 ], [ 3.457068600143823, 0.04518299869491015, 18.428624369090283 ], [ 5.574286369165645, 2.0049869800846785, 19.882103335979778 ], [ 6.024736936583931, 2.0122310688293177, 17.962842619888363 ], [ 3.637491582692459, 2.0301838022505394, 20.09105652243784 ], [ 5.53036818773527, -0.000383585959684918, 19.88578317765429 ], [ -0.4507521029139941, 3.964125771111367, 18.446032926739427 ], [ 1.5716703559389198, 5.997894627091283, 19.904882475513023 ], [ 2.009610762169348, 6.009651771689965, 17.986058908797922 ], [ -0.37059590668082587, 6.032478331268331, 20.042744625842346 ], [ 1.5795561827485922, 3.9973224649157006, 19.96521633570749 ], [ 3.4640767451700243, 3.9561949372533682, 18.45311551502223 ], [ 5.55969862586575, 5.998921917879005, 19.88699157565435 ], [ 6.049377940520497, 5.979551456483417, 17.97746563160781 ], [ 3.630217725348343, 5.969601058249299, 20.03982235147198 ], [ 5.590612313824698, 4.002204571120411, 19.916387674602184 ], [ 1.5710912779533455, 1.9678133519271264, 22.057965889933524 ], [ 0.7509527254209083, 1.6447801081936901, 22.49052068460976 ] ], "chemical_formula_anonymous": "AB12C12D37", "chemical_formula_descriptive": "Ca12 H1 W12 O37", "chemical_formula_reduced": "Ca12HO37W12", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ca", "H", "O", "W" ], "elements_ratios": [ 0.1935483870967742, 0.016129032258064516, 0.5967741935483871, 0.1935483870967742 ], "lattice_vectors": [ [ 8.0018991211, 0, 0 ], [ 0, 8.0018991211, 0 ], [ 0, 0, 30.002373901374998 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 62, "species": [ { "attached": null, "chemical_symbols": [ "Ca" ], "concentration": [ 1 ], "mass": null, "name": "Ca", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ca", "W", "O", "O", "O", "Ca", "W", "O", "O", "O", "Ca", "W", "O", "O", "O", "Ca", "W", "O", "O", "O", "Ca", "W", "O", "O", "O", "Ca", "W", "O", "O", "O", "Ca", "W", "O", "O", "O", "Ca", "W", "O", "O", "O", "Ca", "W", "O", "O", "O", "Ca", "W", "O", "O", "O", "Ca", "W", "O", "O", "O", "Ca", "W", "O", "O", "O", "O", "H" ] }	-55,227.711361	0.486964	001
DickensElectronic2018	{ "cartesian_site_positions": [ [ 0, 0, 10 ], [ 2.15232850706, 2.15232850706, 12.15232850706 ], [ 2.15232850706, 2.15232850706, 10 ], [ 0, 2.15232850706, 12.15232850706 ], [ 2.15232850706, -1.3179211084423153e-16, 12.15232850706 ], [ 4.30465701412, 0, 10 ], [ 6.45698552118, 2.15232850706, 12.15232850706 ], [ 6.45698552118, 2.15232850706, 10 ], [ 4.30465701412, 2.15232850706, 12.15232850706 ], [ 6.45698552118, -1.3179211084423153e-16, 12.15232850706 ], [ 0, 4.30465701412, 10 ], [ 2.15232850706, 6.45698552118, 12.15232850706 ], [ 2.15232850706, 6.45698552118, 10 ], [ 0, 6.45698552118, 12.15232850706 ], [ 2.15232850706, 4.30465701412, 12.15232850706 ], [ 4.30465701412, 4.30465701412, 10 ], [ 6.45698552118, 6.45698552118, 12.15232850706 ], [ 6.45698552118, 6.45698552118, 10 ], [ 4.30465701412, 6.45698552118, 12.15232850706 ], [ 6.45698552118, 4.30465701412, 12.15232850706 ], [ 0, -2.6358422168846306e-16, 14.30465701412 ], [ 2.15232850706, 2.1523285070599996, 16.456985521180002 ], [ 2.15232850706, 2.1523285070599996, 14.30465701412 ], [ 0, 2.1523285070599996, 16.456985521180002 ], [ 2.15232850706, -3.953763325326946e-16, 16.456985521180002 ], [ 4.30465701412, -2.6358422168846306e-16, 14.30465701412 ], [ 6.45698552118, 2.1523285070599996, 16.456985521180002 ], [ 6.45698552118, 2.1523285070599996, 14.30465701412 ], [ 4.30465701412, 2.1523285070599996, 16.456985521180002 ], [ 6.45698552118, -3.953763325326946e-16, 16.456985521180002 ], [ 0, 4.30465701412, 14.30465701412 ], [ 2.15232850706, 6.45698552118, 16.456985521180002 ], [ 2.15232850706, 6.45698552118, 14.30465701412 ], [ 0, 6.45698552118, 16.456985521180002 ], [ 2.15232850706, 4.30465701412, 16.456985521180002 ], [ 4.30465701412, 4.30465701412, 14.30465701412 ], [ 6.45698552118, 6.45698552118, 16.456985521180002 ], [ 6.45698552118, 6.45698552118, 14.30465701412 ], [ 4.30465701412, 6.45698552118, 16.456985521180002 ], [ 6.45698552118, 4.30465701412, 16.456985521180002 ], [ 0.32252731269306184, 0.7616234850003231, 19.44577883333083 ], [ 1.4919142104333334, 3.114783628100461, 22.159128118510488 ], [ 2.164113349098167, 2.177395352795759, 18.384964281694806 ], [ 0.12187617925175039, 1.95988748886544, 21.408604955703467 ], [ 2.4093114834093727, -0.030386286742308165, 20.139911321117268 ], [ 4.066304477363259, 0.7043629190887596, 18.87732515378582 ], [ 6.413179494277298, 2.5914426225540708, 20.738822212900544 ], [ 7.355540777549174, 2.428453515493478, 19.003885459250455 ], [ 4.6836492428096825, 2.669014285434585, 19.85031542201497 ], [ 5.968954769432737, -0.018377587918322474, 19.86525417280882 ], [ -0.1925831879561176, 4.684632195749185, 19.03787515447815 ], [ 1.9465019084859476, 6.7756072234423295, 20.59684827671931 ], [ 1.9585163293307186, 6.084848139771544, 18.624779002085226 ], [ 0.055865148355201434, 7.115104822791099, 20.2586097123274 ], [ 1.6595055032640025, 4.231308375190304, 20.51668411283152 ], [ 3.464646879496905, 4.278944893926386, 18.977647303814532 ], [ 6.101262387288483, 6.749744804302341, 20.427964653931962 ], [ 6.579661121519118, 6.105067271789646, 18.55908239335845 ], [ 4.258604297827885, 6.2078214839299095, 20.138819402800916 ], [ 6.836607999052308, 4.463326329013838, 20.80457775740298 ], [ 0.6251658753068882, 4.274457126710045, 23.301614734667623 ] ], "chemical_formula_anonymous": "A12B12C37", "chemical_formula_descriptive": "Ca12 Te12 O37", "chemical_formula_reduced": "Ca12O37Te12", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ca", "O", "Te" ], "elements_ratios": [ 0.19672131147540983, 0.6065573770491803, 0.19672131147540983 ], "lattice_vectors": [ [ 8.60931402824, 0, 0 ], [ 0, 8.60931402824, 0 ], [ 0, 0, 30.7616425353 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 61, "species": [ { "attached": null, "chemical_symbols": [ "Ca" ], "concentration": [ 1 ], "mass": null, "name": "Ca", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Te" ], "concentration": [ 1 ], "mass": null, "name": "Te", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ca", "Te", "O", "O", "O", "Ca", "Te", "O", "O", "O", "Ca", "Te", "O", "O", "O", "Ca", "Te", "O", "O", "O", "Ca", "Te", "O", "O", "O", "Ca", "Te", "O", "O", "O", "Ca", "Te", "O", "O", "O", "Ca", "Te", "O", "O", "O", "Ca", "Te", "O", "O", "O", "Ca", "Te", "O", "O", "O", "Ca", "Te", "O", "O", "O", "Ca", "Te", "O", "O", "O", "O" ] }	-64,296.381484	{ "cartesian_site_positions": [ [ 10, 10, 10.743737462178023 ], [ 10, 10, 9.993428537821977 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H2", "dimension_types": [ 1, 1, 1 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 20, 0, 0 ], [ 0, 20, 0 ], [ 0, 0, 20.737166 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ] }	-31.998199	{ "cartesian_site_positions": [ [ 0, 0, 10 ], [ 2.15232850706, 2.15232850706, 12.15232850706 ], [ 2.15232850706, 2.15232850706, 10 ], [ 0, 2.15232850706, 12.15232850706 ], [ 2.15232850706, -1.3179211084423153e-16, 12.15232850706 ], [ 4.30465701412, 0, 10 ], [ 6.45698552118, 2.15232850706, 12.15232850706 ], [ 6.45698552118, 2.15232850706, 10 ], [ 4.30465701412, 2.15232850706, 12.15232850706 ], [ 6.45698552118, -1.3179211084423153e-16, 12.15232850706 ], [ 0, 4.30465701412, 10 ], [ 2.15232850706, 6.45698552118, 12.15232850706 ], [ 2.15232850706, 6.45698552118, 10 ], [ 0, 6.45698552118, 12.15232850706 ], [ 2.15232850706, 4.30465701412, 12.15232850706 ], [ 4.30465701412, 4.30465701412, 10 ], [ 6.45698552118, 6.45698552118, 12.15232850706 ], [ 6.45698552118, 6.45698552118, 10 ], [ 4.30465701412, 6.45698552118, 12.15232850706 ], [ 6.45698552118, 4.30465701412, 12.15232850706 ], [ 0, -2.6358422168846306e-16, 14.30465701412 ], [ 2.15232850706, 2.1523285070599996, 16.456985521180002 ], [ 2.15232850706, 2.1523285070599996, 14.30465701412 ], [ 0, 2.1523285070599996, 16.456985521180002 ], [ 2.15232850706, -3.953763325326946e-16, 16.456985521180002 ], [ 4.30465701412, -2.6358422168846306e-16, 14.30465701412 ], [ 6.45698552118, 2.1523285070599996, 16.456985521180002 ], [ 6.45698552118, 2.1523285070599996, 14.30465701412 ], [ 4.30465701412, 2.1523285070599996, 16.456985521180002 ], [ 6.45698552118, -3.953763325326946e-16, 16.456985521180002 ], [ 0, 4.30465701412, 14.30465701412 ], [ 2.15232850706, 6.45698552118, 16.456985521180002 ], [ 2.15232850706, 6.45698552118, 14.30465701412 ], [ 0, 6.45698552118, 16.456985521180002 ], [ 2.15232850706, 4.30465701412, 16.456985521180002 ], [ 4.30465701412, 4.30465701412, 14.30465701412 ], [ 6.45698552118, 6.45698552118, 16.456985521180002 ], [ 6.45698552118, 6.45698552118, 14.30465701412 ], [ 4.30465701412, 6.45698552118, 16.456985521180002 ], [ 6.45698552118, 4.30465701412, 16.456985521180002 ], [ 0.46400946717013153, 0.8029324230142383, 19.457570744533037 ], [ 1.5278805802988016, 3.081456950152785, 22.28472575564026 ], [ 2.2286602212357516, 2.2004140800515533, 18.40873066014599 ], [ 0.3607907301045031, 1.7292093506880752, 21.685985922616464 ], [ 2.536644987907675, -0.02904423467289164, 20.135231200979973 ], [ 4.139571555055407, 0.7615751342705572, 18.81171675791843 ], [ 6.47908076654685, 2.5192524583383302, 20.870958253242115 ], [ 7.511758954075304, 2.476266650398254, 19.22576890042021 ], [ 4.788867528172156, 2.705800350319172, 19.951282681420576 ], [ 5.963418431823107, -0.03219890068252657, 19.87091449168241 ], [ -0.15420724966809957, 4.71071059925578, 19.131910393245143 ], [ 2.0096276571913743, 6.8177361021483724, 20.642677710364588 ], [ 1.9836154564639215, 5.996268972417981, 18.802839964964832 ], [ 0.11226065764176205, 7.205837985272461, 20.333774893763678 ], [ 1.6836126051980154, 4.082760933105052, 20.66366205486793 ], [ 3.5628881521788203, 4.303244434708573, 19.00127056061088 ], [ 6.124716294589467, 6.7725512772609076, 20.51532834041362 ], [ 6.563448630571352, 5.97396833457745, 18.77378786257637 ], [ 4.278715630205502, 6.150290260765541, 20.351005097873635 ], [ 7.017667451598948, 4.352001517502488, 21.20065210905312 ], [ 0.26225698657848057, 4.258593175119717, 23.22311666342569 ], [ -0.5134307210960811, 4.385322374769082, 22.56733152663447 ] ], "chemical_formula_anonymous": "AB12C12D37", "chemical_formula_descriptive": "Ca12 Te12 H1 O37", "chemical_formula_reduced": "Ca12HO37Te12", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ca", "H", "O", "Te" ], "elements_ratios": [ 0.1935483870967742, 0.016129032258064516, 0.5967741935483871, 0.1935483870967742 ], "lattice_vectors": [ [ 8.60931402824, 0, 0 ], [ 0, 8.60931402824, 0 ], [ 0, 0, 30.7616425353 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 62, "species": [ { "attached": null, "chemical_symbols": [ "Ca" ], "concentration": [ 1 ], "mass": null, "name": "Ca", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Te" ], "concentration": [ 1 ], "mass": null, "name": "Te", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ca", "Te", "O", "O", "O", "Ca", "Te", "O", "O", "O", "Ca", "Te", "O", "O", "O", "Ca", "Te", "O", "O", "O", "Ca", "Te", "O", "O", "O", "Ca", "Te", "O", "O", "O", "Ca", "Te", "O", "O", "O", "Ca", "Te", "O", "O", "O", "Ca", "Te", "O", "O", "O", "Ca", "Te", "O", "O", "O", "Ca", "Te", "O", "O", "O", "Ca", "Te", "O", "O", "O", "O", "H" ] }	-64,314.422446	-2.041862	001
DickensElectronic2018	{ "cartesian_site_positions": [ [ 0, 0, 10 ], [ 2.000743086905, 2.000743086905, 12.000743086905 ], [ 2.000743086905, 2.000743086905, 10 ], [ 0, 2.000743086905, 12.000743086905 ], [ 2.000743086905, -1.2251018086472015e-16, 12.000743086905 ], [ 4.00148617381, 0, 10 ], [ 6.002229260714999, 2.000743086905, 12.000743086905 ], [ 6.002229260714999, 2.000743086905, 10 ], [ 4.00148617381, 2.000743086905, 12.000743086905 ], [ 6.002229260714999, -1.2251018086472015e-16, 12.000743086905 ], [ 0, 4.00148617381, 10 ], [ 2.000743086905, 6.002229260714999, 12.000743086905 ], [ 2.000743086905, 6.002229260714999, 10 ], [ 0, 6.002229260714999, 12.000743086905 ], [ 2.000743086905, 4.00148617381, 12.000743086905 ], [ 4.00148617381, 4.00148617381, 10 ], [ 6.002229260714999, 6.002229260714999, 12.000743086905 ], [ 6.002229260714999, 6.002229260714999, 10 ], [ 4.00148617381, 6.002229260714999, 12.000743086905 ], [ 6.002229260714999, 4.00148617381, 12.000743086905 ], [ 0, -2.450203617294403e-16, 14.001486173810001 ], [ 2.000743086905, 2.0007430869049996, 16.002229260714998 ], [ 2.000743086905, 2.0007430869049996, 14.001486173810001 ], [ 0, 2.0007430869049996, 16.002229260714998 ], [ 2.000743086905, -3.6753054259416044e-16, 16.002229260714998 ], [ 4.00148617381, -2.450203617294403e-16, 14.001486173810001 ], [ 6.002229260714999, 2.0007430869049996, 16.002229260714998 ], [ 6.002229260714999, 2.0007430869049996, 14.001486173810001 ], [ 4.00148617381, 2.0007430869049996, 16.002229260714998 ], [ 6.002229260714999, -3.6753054259416044e-16, 16.002229260714998 ], [ 0, 4.00148617381, 14.001486173810001 ], [ 2.000743086905, 6.002229260714999, 16.002229260715 ], [ 2.000743086905, 6.002229260714999, 14.001486173810001 ], [ 0, 6.002229260714999, 16.002229260715 ], [ 2.000743086905, 4.00148617381, 16.002229260715 ], [ 4.00148617381, 4.00148617381, 14.001486173810001 ], [ 6.002229260714999, 6.002229260714999, 16.002229260715 ], [ 6.002229260714999, 6.002229260714999, 14.001486173810001 ], [ 4.00148617381, 6.002229260714999, 16.002229260715 ], [ 6.002229260714999, 4.00148617381, 16.002229260715 ], [ -0.12196229811388597, 0.31025385915514375, 18.007115303506364 ], [ 1.751824340768373, 2.05593881552814, 20.113452277470184 ], [ 1.6880614734625792, 2.0361576698026407, 17.97749429392605 ], [ -0.25091032747808734, 1.9664365848623446, 19.957586349028638 ], [ 1.774102100606269, 0.005965390562312258, 19.70094694245543 ], [ 3.9784928243424718, -0.14783850986217775, 18.7696244047332 ], [ 5.8563946817854635, 2.0483699085642453, 20.51473938668811 ], [ 6.218309494489739, 2.033125821931137, 17.913018068308926 ], [ 3.980082717500427, 2.0522843597898883, 19.791189679834606 ], [ 5.853714899783966, 0.08075812279519345, 20.628059478388558 ], [ -0.17797748810456354, 3.8092243628730937, 17.961819130651026 ], [ 1.2929465697075107, 6.041166148576595, 19.768581115729653 ], [ 2.384012856772797, 6.0378618686668375, 18.052304343702243 ], [ -0.17427608307419723, 6.051749951656764, 20.907120191504795 ], [ 1.7632974700094604, 4.075513030501184, 19.697328770596076 ], [ 3.9970398073409616, 4.249294621149941, 18.71063751402978 ], [ 5.964277029371713, 6.044534440233698, 20.78285153253458 ], [ 5.98467427061513, 5.9559460062496665, 17.929144718793633 ], [ 4.190155580516256, 6.026931014501897, 20.22800618078584 ], [ 5.923647727522298, 4.003669716998529, 20.630707324099497 ], [ 2.0410602481258615, 2.0436745906982456, 21.855455891880307 ] ], "chemical_formula_anonymous": "A12B12C37", "chemical_formula_descriptive": "Ca12 Ir12 O37", "chemical_formula_reduced": "Ca12Ir12O37", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ca", "Ir", "O" ], "elements_ratios": [ 0.19672131147540983, 0.19672131147540983, 0.6065573770491803 ], "lattice_vectors": [ [ 8.00297234762, 0, 0 ], [ 0, 8.00297234762, 0 ], [ 0, 0, 30.003715434525 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 61, "species": [ { "attached": null, "chemical_symbols": [ "Ca" ], "concentration": [ 1 ], "mass": null, "name": "Ca", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ca", "Ir", "O", "O", "O", "Ca", "Ir", "O", "O", "O", "Ca", "Ir", "O", "O", "O", "Ca", "Ir", "O", "O", "O", "Ca", "Ir", "O", "O", "O", "Ca", "Ir", "O", "O", "O", "Ca", "Ir", "O", "O", "O", "Ca", "Ir", "O", "O", "O", "Ca", "Ir", "O", "O", "O", "Ca", "Ir", "O", "O", "O", "Ca", "Ir", "O", "O", "O", "Ca", "Ir", "O", "O", "O", "O" ] }	-39,284.192828	{ "cartesian_site_positions": [ [ 10, 10, 10.743737462178023 ], [ 10, 10, 9.993428537821977 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H2", "dimension_types": [ 1, 1, 1 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 20, 0, 0 ], [ 0, 20, 0 ], [ 0, 0, 20.737166 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ] }	-31.998199	{ "cartesian_site_positions": [ [ 0, 0, 10 ], [ 2.000743086905, 2.000743086905, 12.000743086905 ], [ 2.000743086905, 2.000743086905, 10 ], [ 0, 2.000743086905, 12.000743086905 ], [ 2.000743086905, -1.2251018086472015e-16, 12.000743086905 ], [ 4.00148617381, 0, 10 ], [ 6.002229260714999, 2.000743086905, 12.000743086905 ], [ 6.002229260714999, 2.000743086905, 10 ], [ 4.00148617381, 2.000743086905, 12.000743086905 ], [ 6.002229260714999, -1.2251018086472015e-16, 12.000743086905 ], [ 0, 4.00148617381, 10 ], [ 2.000743086905, 6.002229260714999, 12.000743086905 ], [ 2.000743086905, 6.002229260714999, 10 ], [ 0, 6.002229260714999, 12.000743086905 ], [ 2.000743086905, 4.00148617381, 12.000743086905 ], [ 4.00148617381, 4.00148617381, 10 ], [ 6.002229260714999, 6.002229260714999, 12.000743086905 ], [ 6.002229260714999, 6.002229260714999, 10 ], [ 4.00148617381, 6.002229260714999, 12.000743086905 ], [ 6.002229260714999, 4.00148617381, 12.000743086905 ], [ 0, -2.450203617294403e-16, 14.001486173810001 ], [ 2.000743086905, 2.0007430869049996, 16.002229260714998 ], [ 2.000743086905, 2.0007430869049996, 14.001486173810001 ], [ 0, 2.0007430869049996, 16.002229260714998 ], [ 2.000743086905, -3.6753054259416044e-16, 16.002229260714998 ], [ 4.00148617381, -2.450203617294403e-16, 14.001486173810001 ], [ 6.002229260714999, 2.0007430869049996, 16.002229260714998 ], [ 6.002229260714999, 2.0007430869049996, 14.001486173810001 ], [ 4.00148617381, 2.0007430869049996, 16.002229260714998 ], [ 6.002229260714999, -3.6753054259416044e-16, 16.002229260714998 ], [ 0, 4.00148617381, 14.001486173810001 ], [ 2.000743086905, 6.002229260714999, 16.002229260715 ], [ 2.000743086905, 6.002229260714999, 14.001486173810001 ], [ 0, 6.002229260714999, 16.002229260715 ], [ 2.000743086905, 4.00148617381, 16.002229260715 ], [ 4.00148617381, 4.00148617381, 14.001486173810001 ], [ 6.002229260714999, 6.002229260714999, 16.002229260715 ], [ 6.002229260714999, 6.002229260714999, 14.001486173810001 ], [ 4.00148617381, 6.002229260714999, 16.002229260715 ], [ 6.002229260714999, 4.00148617381, 16.002229260715 ], [ -0.214076991928642, 0.35670719298500986, 18.230971906344333 ], [ 1.8485058778766192, 2.089857426966643, 20.075092693392154 ], [ 1.5255724973180305, 2.0358914896743308, 17.983469985298402 ], [ -0.18365045401601485, 2.0427871420628283, 20.078404272766072 ], [ 1.8079752797117294, 0.010754020563024411, 19.77344947521324 ], [ 4.052376298033772, -0.15330086605492635, 18.860804423341964 ], [ 5.910164695219403, 2.093716950681687, 20.54003866766884 ], [ 6.194743309603385, 2.0631402071323692, 17.927146012651747 ], [ 3.986119457981489, 2.0552185785255057, 19.920526234590863 ], [ 5.949268380232283, 0.0663459667439443, 20.446212196319003 ], [ -0.10527407565544596, 3.7846292791811136, 17.89240102328618 ], [ 1.3753879617892455, 6.0466287737944215, 19.774942477454765 ], [ 2.4224880271084053, 6.0421802944609615, 18.05289851009487 ], [ -0.09151386568393043, 6.042138122927371, 20.92485826844957 ], [ 1.8577284140732484, 4.083422157211023, 19.71230093202274 ], [ 4.08440683162692, 4.275786180826521, 18.668486586418293 ], [ 6.046917360753299, 6.006611903324397, 20.79818446592363 ], [ 5.962615040309452, 5.958352241994235, 17.93014483745139 ], [ 4.268720675817734, 5.986495596227121, 20.249552447866968 ], [ 5.966426245960666, 4.004561797640189, 20.808754906126236 ], [ 2.02972786758884, 2.075615565011642, 22.01402819794362 ], [ 1.1271984976875342, 2.0636879002532154, 22.41466733808201 ] ], "chemical_formula_anonymous": "AB12C12D37", "chemical_formula_descriptive": "Ca12 Ir12 H1 O37", "chemical_formula_reduced": "Ca12HIr12O37", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ca", "H", "Ir", "O" ], "elements_ratios": [ 0.1935483870967742, 0.016129032258064516, 0.1935483870967742, 0.5967741935483871 ], "lattice_vectors": [ [ 8.00297234762, 0, 0 ], [ 0, 8.00297234762, 0 ], [ 0, 0, 30.003715434525 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 62, "species": [ { "attached": null, "chemical_symbols": [ "Ca" ], "concentration": [ 1 ], "mass": null, "name": "Ca", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ca", "Ir", "O", "O", "O", "Ca", "Ir", "O", "O", "O", "Ca", "Ir", "O", "O", "O", "Ca", "Ir", "O", "O", "O", "Ca", "Ir", "O", "O", "O", "Ca", "Ir", "O", "O", "O", "Ca", "Ir", "O", "O", "O", "Ca", "Ir", "O", "O", "O", "Ca", "Ir", "O", "O", "O", "Ca", "Ir", "O", "O", "O", "Ca", "Ir", "O", "O", "O", "Ca", "Ir", "O", "O", "O", "O", "H" ] }	-39,301.593268	-1.40134	001
DickensElectronic2018	{ "cartesian_site_positions": [ [ 0, 0, 10 ], [ 2.025296013655, 2.025296013655, 12.025296013655002 ], [ 2.025296013655, 2.025296013655, 10 ], [ 0, 2.025296013655, 12.025296013655002 ], [ 2.025296013655, -1.240136140224245e-16, 12.025296013655002 ], [ 4.05059202731, 0, 10 ], [ 6.075888040964999, 2.025296013655, 12.025296013655002 ], [ 6.075888040964999, 2.025296013655, 10 ], [ 4.05059202731, 2.025296013655, 12.025296013655002 ], [ 6.075888040964999, -1.240136140224245e-16, 12.025296013655002 ], [ 0, 4.05059202731, 10 ], [ 2.025296013655, 6.075888040964999, 12.025296013655002 ], [ 2.025296013655, 6.075888040964999, 10 ], [ 0, 6.075888040964999, 12.025296013655002 ], [ 2.025296013655, 4.05059202731, 12.025296013655002 ], [ 4.05059202731, 4.05059202731, 10 ], [ 6.075888040964999, 6.075888040964999, 12.025296013655002 ], [ 6.075888040964999, 6.075888040964999, 10 ], [ 4.05059202731, 6.075888040964999, 12.025296013655002 ], [ 6.075888040964999, 4.05059202731, 12.025296013655002 ], [ 0, -2.48027228044849e-16, 14.050592027310001 ], [ 2.025296013655, 2.0252960136549993, 16.075888040964998 ], [ 2.025296013655, 2.0252960136549993, 14.050592027310001 ], [ 0, 2.0252960136549993, 16.075888040964998 ], [ 2.025296013655, -3.720408420672735e-16, 16.075888040964998 ], [ 4.05059202731, -2.48027228044849e-16, 14.050592027310001 ], [ 6.075888040964999, 2.0252960136549993, 16.075888040964998 ], [ 6.075888040964999, 2.0252960136549993, 14.050592027310001 ], [ 4.05059202731, 2.0252960136549993, 16.075888040964998 ], [ 6.075888040964999, -3.720408420672735e-16, 16.075888040964998 ], [ 0, 4.05059202731, 14.050592027310001 ], [ 2.025296013655, 6.075888040964999, 16.075888040964998 ], [ 2.025296013655, 6.075888040964999, 14.050592027310001 ], [ 0, 6.075888040964999, 16.075888040964998 ], [ 2.025296013655, 4.05059202731, 16.075888040964998 ], [ 4.05059202731, 4.05059202731, 14.050592027310001 ], [ 6.075888040964999, 6.075888040964999, 16.075888040964998 ], [ 6.075888040964999, 6.075888040964999, 14.050592027310001 ], [ 4.05059202731, 6.075888040964999, 16.075888040964998 ], [ 6.075888040964999, 4.05059202731, 16.075888040964998 ], [ 0.023480670080726764, 0.02197706296642076, 18.271326408945974 ], [ 2.0251900644661713, 2.0253466361724763, 20.45214231524781 ], [ 2.025302249148618, 2.025340719821571, 18.054850359374623 ], [ 0.001072184824461129, 2.024722682896202, 19.951497998075897 ], [ 2.0259768731140535, 0.0009224542917504582, 19.952207049941354 ], [ 4.027113216598352, 0.022014054143358556, 18.271153823578203 ], [ 6.075745059076935, 2.0253721060734877, 20.395356944758674 ], [ 6.075906505050098, 2.025284361062493, 18.049907444889413 ], [ 4.049682407490654, 2.025014382567271, 19.951596781928934 ], [ 6.07667708578196, 0.003135886683741145, 20.28106641434148 ], [ 0.02345527433002285, 4.028593540943041, 18.27147286583765 ], [ 2.0251471352973187, 6.075961974138927, 20.396463401041462 ], [ 2.02535629525536, 6.075918980537502, 18.050283587365172 ], [ 0.003606624940933895, 6.075347462462441, 20.283773392873194 ], [ 2.0259374372866237, 4.049569119633961, 19.95216444614162 ], [ 4.027090034887197, 4.028613695817652, 18.271259393578283 ], [ 6.075736636310339, 6.075968290604276, 20.4830132206966 ], [ 6.075583294477865, 6.076186601675804, 18.044807736691943 ], [ 4.047172077405199, 6.07510557663717, 20.28383952151995 ], [ 6.077304162194442, 4.047356432164351, 20.28100851665811 ], [ 2.0251302655404237, 2.0253785550190404, 22.25989724803767 ] ], "chemical_formula_anonymous": "A12B12C37", "chemical_formula_descriptive": "Sr12 Pd12 O37", "chemical_formula_reduced": "O37Pd12Sr12", "dimension_types": [ 1, 1, 1 ], "elements": [ "O", "Pd", "Sr" ], "elements_ratios": [ 0.6065573770491803, 0.19672131147540983, 0.19672131147540983 ], "lattice_vectors": [ [ 8.10118405462, 0, 0 ], [ 0, 8.10118405462, 0 ], [ 0, 0, 30.126480068275 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 61, "species": [ { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sr" ], "concentration": [ 1 ], "mass": null, "name": "Sr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Sr", "Pd", "O", "O", "O", "Sr", "Pd", "O", "O", "O", "Sr", "Pd", "O", "O", "O", "Sr", "Pd", "O", "O", "O", "Sr", "Pd", "O", "O", "O", "Sr", "Pd", "O", "O", "O", "Sr", "Pd", "O", "O", "O", "Sr", "Pd", "O", "O", "O", "Sr", "Pd", "O", "O", "O", "Sr", "Pd", "O", "O", "O", "Sr", "Pd", "O", "O", "O", "Sr", "Pd", "O", "O", "O", "O" ] }	-39,855.528657	{ "cartesian_site_positions": [ [ 10, 10, 10.743737462178023 ], [ 10, 10, 9.993428537821977 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H2", "dimension_types": [ 1, 1, 1 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 20, 0, 0 ], [ 0, 20, 0 ], [ 0, 0, 20.737166 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ] }	-31.998199	{ "cartesian_site_positions": [ [ 0, 0, 10 ], [ 2.025296013655, 2.025296013655, 12.025296013655002 ], [ 2.025296013655, 2.025296013655, 10 ], [ 0, 2.025296013655, 12.025296013655002 ], [ 2.025296013655, -1.240136140224245e-16, 12.025296013655002 ], [ 4.05059202731, 0, 10 ], [ 6.075888040964999, 2.025296013655, 12.025296013655002 ], [ 6.075888040964999, 2.025296013655, 10 ], [ 4.05059202731, 2.025296013655, 12.025296013655002 ], [ 6.075888040964999, -1.240136140224245e-16, 12.025296013655002 ], [ 0, 4.05059202731, 10 ], [ 2.025296013655, 6.075888040964999, 12.025296013655002 ], [ 2.025296013655, 6.075888040964999, 10 ], [ 0, 6.075888040964999, 12.025296013655002 ], [ 2.025296013655, 4.05059202731, 12.025296013655002 ], [ 4.05059202731, 4.05059202731, 10 ], [ 6.075888040964999, 6.075888040964999, 12.025296013655002 ], [ 6.075888040964999, 6.075888040964999, 10 ], [ 4.05059202731, 6.075888040964999, 12.025296013655002 ], [ 6.075888040964999, 4.05059202731, 12.025296013655002 ], [ 0, -2.48027228044849e-16, 14.050592027310001 ], [ 2.025296013655, 2.0252960136549993, 16.075888040964998 ], [ 2.025296013655, 2.0252960136549993, 14.050592027310001 ], [ 0, 2.0252960136549993, 16.075888040964998 ], [ 2.025296013655, -3.720408420672735e-16, 16.075888040964998 ], [ 4.05059202731, -2.48027228044849e-16, 14.050592027310001 ], [ 6.075888040964999, 2.0252960136549993, 16.075888040964998 ], [ 6.075888040964999, 2.0252960136549993, 14.050592027310001 ], [ 4.05059202731, 2.0252960136549993, 16.075888040964998 ], [ 6.075888040964999, -3.720408420672735e-16, 16.075888040964998 ], [ 0, 4.05059202731, 14.050592027310001 ], [ 2.025296013655, 6.075888040964999, 16.075888040964998 ], [ 2.025296013655, 6.075888040964999, 14.050592027310001 ], [ 0, 6.075888040964999, 16.075888040964998 ], [ 2.025296013655, 4.05059202731, 16.075888040964998 ], [ 4.05059202731, 4.05059202731, 14.050592027310001 ], [ 6.075888040964999, 6.075888040964999, 16.075888040964998 ], [ 6.075888040964999, 6.075888040964999, 14.050592027310001 ], [ 4.05059202731, 6.075888040964999, 16.075888040964998 ], [ 6.075888040964999, 4.05059202731, 16.075888040964998 ], [ -0.028958791454521574, 0.036827332697672376, 18.26424138832507 ], [ 2.0351903745507487, 2.0142789080373418, 20.308519941726445 ], [ 1.9489523936774642, 2.0824918171273272, 18.081392223594776 ], [ -0.0051547559765437855, 2.032464556220089, 20.014626454455648 ], [ 2.0613484231506254, -0.01827606887014205, 19.929244804118763 ], [ 4.054273591526544, -0.020956968261309925, 18.221462744660325 ], [ 6.044139649751237, 2.028054824935844, 20.391646866168475 ], [ 6.137873504763036, 1.9807136105625864, 18.04746178287353 ], [ 4.071154995802449, 1.9935064383379413, 19.930014864527678 ], [ 6.12676543807271, -0.0021821350218712903, 20.248482688369094 ], [ 0.028806344201460173, 4.018601064059672, 18.26402410057342 ], [ 2.014063130148675, 6.0844950445730435, 20.390253919111316 ], [ 2.0763824008447345, 6.02055552735364, 18.0474274105785 ], [ 0.005109193164982617, 6.034884649517422, 20.351195212471 ], [ 2.0700349640148765, 4.053633548846119, 19.958687177534596 ], [ 4.036969799113925, 4.055347836700736, 18.222490180556868 ], [ 6.059075263623894, 6.077247292771499, 20.480672306310815 ], [ 6.047443543450596, 6.118300494053144, 18.051055806917546 ], [ 4.052160420541554, 6.041449427776654, 20.272059029218752 ], [ 6.119909873020332, 4.045096713953268, 20.251094672502422 ], [ 2.062548215188413, 2.0079199974436834, 22.274813822598613 ], [ 1.1989502995902923, 2.4185188268914968, 22.52323677209494 ] ], "chemical_formula_anonymous": "AB12C12D37", "chemical_formula_descriptive": "Sr12 Pd12 H1 O37", "chemical_formula_reduced": "HO37Pd12Sr12", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "O", "Pd", "Sr" ], "elements_ratios": [ 0.016129032258064516, 0.5967741935483871, 0.1935483870967742, 0.1935483870967742 ], "lattice_vectors": [ [ 8.10118405462, 0, 0 ], [ 0, 8.10118405462, 0 ], [ 0, 0, 30.126480068275 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 62, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sr" ], "concentration": [ 1 ], "mass": null, "name": "Sr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Sr", "Pd", "O", "O", "O", "Sr", "Pd", "O", "O", "O", "Sr", "Pd", "O", "O", "O", "Sr", "Pd", "O", "O", "O", "Sr", "Pd", "O", "O", "O", "Sr", "Pd", "O", "O", "O", "Sr", "Pd", "O", "O", "O", "Sr", "Pd", "O", "O", "O", "Sr", "Pd", "O", "O", "O", "Sr", "Pd", "O", "O", "O", "Sr", "Pd", "O", "O", "O", "Sr", "Pd", "O", "O", "O", "O", "H" ] }	-39,873.90857	-2.380813	001
DickensElectronic2018	{ "cartesian_site_positions": [ [ 0, 0, 10 ], [ 2.098737482655, 2.098737482655, 12.098737482655 ], [ 2.098737482655, 2.098737482655, 10 ], [ 0, 2.098737482655, 12.098737482655 ], [ 2.098737482655, -1.2851060701920097e-16, 12.098737482655 ], [ 4.19747496531, 0, 10 ], [ 6.296212447964999, 2.098737482655, 12.098737482655 ], [ 6.296212447964999, 2.098737482655, 10 ], [ 4.19747496531, 2.098737482655, 12.098737482655 ], [ 6.296212447964999, -1.2851060701920097e-16, 12.098737482655 ], [ 0, 4.19747496531, 10 ], [ 2.098737482655, 6.296212447964999, 12.098737482655 ], [ 2.098737482655, 6.296212447964999, 10 ], [ 0, 6.296212447964999, 12.098737482655 ], [ 2.098737482655, 4.19747496531, 12.098737482655 ], [ 4.19747496531, 4.19747496531, 10 ], [ 6.296212447964999, 6.296212447964999, 12.098737482655 ], [ 6.296212447964999, 6.296212447964999, 10 ], [ 4.19747496531, 6.296212447964999, 12.098737482655 ], [ 6.296212447964999, 4.19747496531, 12.098737482655 ], [ 0, -2.5702121403840194e-16, 14.19747496531 ], [ 2.098737482655, 2.0987374826549994, 16.296212447964997 ], [ 2.098737482655, 2.0987374826549994, 14.19747496531 ], [ 0, 2.0987374826549994, 16.296212447964997 ], [ 2.098737482655, -3.8553182105760293e-16, 16.296212447964997 ], [ 4.19747496531, -2.5702121403840194e-16, 14.19747496531 ], [ 6.296212447964999, 2.0987374826549994, 16.296212447964997 ], [ 6.296212447964999, 2.0987374826549994, 14.19747496531 ], [ 4.19747496531, 2.0987374826549994, 16.296212447964997 ], [ 6.296212447964999, -3.8553182105760293e-16, 16.296212447964997 ], [ 0, 4.19747496531, 14.19747496531 ], [ 2.098737482655, 6.296212447964999, 16.296212447965 ], [ 2.098737482655, 6.296212447964999, 14.19747496531 ], [ 0, 6.296212447964999, 16.296212447965 ], [ 2.098737482655, 4.19747496531, 16.296212447965 ], [ 4.19747496531, 4.19747496531, 14.19747496531 ], [ 6.296212447964999, 6.296212447964999, 16.296212447965 ], [ 6.296212447964999, 6.296212447964999, 14.19747496531 ], [ 4.19747496531, 6.296212447964999, 16.296212447965 ], [ 6.296212447964999, 4.19747496531, 16.296212447965 ], [ 0.18691860684042677, 0.29727052782011776, 18.76375497359855 ], [ 2.221140219429743, 2.114336823459449, 20.906870286396433 ], [ 1.6822420266918323, 2.094837430062872, 18.356957548026752 ], [ 0.039473075946227586, 2.1241966156513317, 20.479827123057266 ], [ 2.15396162993909, 0.02412042213789022, 20.19743034964287 ], [ 4.202884175410992, -0.11605743552523796, 18.825432926452784 ], [ 6.324561968582022, 2.1089272844649654, 20.418434591502766 ], [ 6.672731027334083, 2.1017821451058594, 18.43507336830568 ], [ 4.2400839021070125, 2.109739934130717, 19.935969802762337 ], [ 6.318154030350813, 0.022189310681584102, 20.268370717179486 ], [ 0.18055370389936876, 3.914451118419049, 18.765467587959375 ], [ 2.1202003075018143, 6.306576084601325, 20.434847362234894 ], [ 2.3289108626324837, 6.3257889602706125, 18.42917781698602 ], [ 0.03950529875463948, 6.298414110076484, 20.168710872651502 ], [ 2.158443418398858, 4.194674211677336, 20.17171105598213 ], [ 4.211106486863371, 4.339256394804443, 18.822604180558614 ], [ 6.367058604085413, 6.3089814121184205, 20.382031267555917 ], [ 5.997550944475981, 6.315014985073012, 18.417439078110235 ], [ 4.216366009812298, 6.318314069369039, 20.471993305848027 ], [ 6.308233416527855, 4.196274245550277, 20.253224409176138 ], [ 2.5219593537301255, 2.1382812875737147, 22.67066519587341 ] ], "chemical_formula_anonymous": "A12B12C37", "chemical_formula_descriptive": "La12 Zr12 O37", "chemical_formula_reduced": "La12O37Zr12", "dimension_types": [ 1, 1, 1 ], "elements": [ "La", "O", "Zr" ], "elements_ratios": [ 0.19672131147540983, 0.6065573770491803, 0.19672131147540983 ], "lattice_vectors": [ [ 8.39494993062, 0, 0 ], [ 0, 8.39494993062, 0 ], [ 0, 0, 30.493687413275 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 61, "species": [ { "attached": null, "chemical_symbols": [ "La" ], "concentration": [ 1 ], "mass": null, "name": "La", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Zr" ], "concentration": [ 1 ], "mass": null, "name": "Zr", "nattached": null, "original_name": null } ], "species_at_sites": [ "La", "Zr", "O", "O", "O", "La", "Zr", "O", "O", "O", "La", "Zr", "O", "O", "O", "La", "Zr", "O", "O", "O", "La", "Zr", "O", "O", "O", "La", "Zr", "O", "O", "O", "La", "Zr", "O", "O", "O", "La", "Zr", "O", "O", "O", "La", "Zr", "O", "O", "O", "La", "Zr", "O", "O", "O", "La", "Zr", "O", "O", "O", "La", "Zr", "O", "O", "O", "O" ] }	-49,354.055259	{ "cartesian_site_positions": [ [ 10, 10, 10.743737462178023 ], [ 10, 10, 9.993428537821977 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H2", "dimension_types": [ 1, 1, 1 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 20, 0, 0 ], [ 0, 20, 0 ], [ 0, 0, 20.737166 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ] }	-31.998199	{ "cartesian_site_positions": [ [ 0, 0, 10 ], [ 2.098737482655, 2.098737482655, 12.098737482655 ], [ 2.098737482655, 2.098737482655, 10 ], [ 0, 2.098737482655, 12.098737482655 ], [ 2.098737482655, -1.2851060701920097e-16, 12.098737482655 ], [ 4.19747496531, 0, 10 ], [ 6.296212447964999, 2.098737482655, 12.098737482655 ], [ 6.296212447964999, 2.098737482655, 10 ], [ 4.19747496531, 2.098737482655, 12.098737482655 ], [ 6.296212447964999, -1.2851060701920097e-16, 12.098737482655 ], [ 0, 4.19747496531, 10 ], [ 2.098737482655, 6.296212447964999, 12.098737482655 ], [ 2.098737482655, 6.296212447964999, 10 ], [ 0, 6.296212447964999, 12.098737482655 ], [ 2.098737482655, 4.19747496531, 12.098737482655 ], [ 4.19747496531, 4.19747496531, 10 ], [ 6.296212447964999, 6.296212447964999, 12.098737482655 ], [ 6.296212447964999, 6.296212447964999, 10 ], [ 4.19747496531, 6.296212447964999, 12.098737482655 ], [ 6.296212447964999, 4.19747496531, 12.098737482655 ], [ 0, -2.5702121403840194e-16, 14.19747496531 ], [ 2.098737482655, 2.0987374826549994, 16.296212447964997 ], [ 2.098737482655, 2.0987374826549994, 14.19747496531 ], [ 0, 2.0987374826549994, 16.296212447964997 ], [ 2.098737482655, -3.8553182105760293e-16, 16.296212447964997 ], [ 4.19747496531, -2.5702121403840194e-16, 14.19747496531 ], [ 6.296212447964999, 2.0987374826549994, 16.296212447964997 ], [ 6.296212447964999, 2.0987374826549994, 14.19747496531 ], [ 4.19747496531, 2.0987374826549994, 16.296212447964997 ], [ 6.296212447964999, -3.8553182105760293e-16, 16.296212447964997 ], [ 0, 4.19747496531, 14.19747496531 ], [ 2.098737482655, 6.296212447964999, 16.296212447965 ], [ 2.098737482655, 6.296212447964999, 14.19747496531 ], [ 0, 6.296212447964999, 16.296212447965 ], [ 2.098737482655, 4.19747496531, 16.296212447965 ], [ 4.19747496531, 4.19747496531, 14.19747496531 ], [ 6.296212447964999, 6.296212447964999, 16.296212447965 ], [ 6.296212447964999, 6.296212447964999, 14.19747496531 ], [ 4.19747496531, 6.296212447964999, 16.296212447965 ], [ 6.296212447964999, 4.19747496531, 16.296212447965 ], [ 0.11201053194169232, 0.2562155132891341, 18.71920632664686 ], [ 2.1787209427815575, 2.1098937896232868, 20.65826535913649 ], [ 1.7563707741148489, 2.1024182686868342, 18.40658270957586 ], [ 0.042719712234217666, 2.1248531866321425, 20.422110943184606 ], [ 2.131202410999519, 0.027226911976204814, 20.165218906969322 ], [ 4.216828774238256, -0.16493056054990635, 18.759321931036794 ], [ 6.314335445210126, 2.1094337749098546, 20.40917378032355 ], [ 6.6528547576590835, 2.083388571289852, 18.412400877935987 ], [ 4.22449830605776, 2.1085336852082137, 19.95846670737819 ], [ 6.332988503332591, 0.015779750046922038, 20.216709933380088 ], [ 0.10852981810330681, 3.9571437999390175, 18.710868501925233 ], [ 2.115844655898684, 6.310841129618154, 20.428750866735196 ], [ 2.4228503189837047, 6.333718606521415, 18.417896615902315 ], [ 0.03149528091272157, 6.309711052187002, 19.955714291022428 ], [ 2.139630279101422, 4.198135481250204, 20.14397551594729 ], [ 4.221524331447705, 4.394056644236244, 18.763397942069716 ], [ 6.369495661316438, 6.3133817573692355, 20.413918291489814 ], [ 5.946158610615054, 6.329919594916257, 18.41570538875962 ], [ 4.216010426748026, 6.322259798459911, 20.489761150029832 ], [ 6.322336254275775, 4.203989036913358, 20.16096048580613 ], [ 2.3731746283295045, 2.0930137212904136, 22.604439857679324 ], [ 2.1031162044288814, 2.121165152185452, 23.537906650994856 ] ], "chemical_formula_anonymous": "AB12C12D37", "chemical_formula_descriptive": "La12 Zr12 H1 O37", "chemical_formula_reduced": "HLa12O37Zr12", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "La", "O", "Zr" ], "elements_ratios": [ 0.016129032258064516, 0.1935483870967742, 0.5967741935483871, 0.1935483870967742 ], "lattice_vectors": [ [ 8.39494993062, 0, 0 ], [ 0, 8.39494993062, 0 ], [ 0, 0, 30.493687413275 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 62, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "La" ], "concentration": [ 1 ], "mass": null, "name": "La", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Zr" ], "concentration": [ 1 ], "mass": null, "name": "Zr", "nattached": null, "original_name": null } ], "species_at_sites": [ "La", "Zr", "O", "O", "O", "La", "Zr", "O", "O", "O", "La", "Zr", "O", "O", "O", "La", "Zr", "O", "O", "O", "La", "Zr", "O", "O", "O", "La", "Zr", "O", "O", "O", "La", "Zr", "O", "O", "O", "La", "Zr", "O", "O", "O", "La", "Zr", "O", "O", "O", "La", "Zr", "O", "O", "O", "La", "Zr", "O", "O", "O", "La", "Zr", "O", "O", "O", "O", "H" ] }	-49,369.749727	0.304632	001
DickensElectronic2018	{ "cartesian_site_positions": [ [ 0, 0, 9.999999999999998 ], [ 2.16065715496, 2.16065715496, 12.160657154959997 ], [ 2.16065715496, 2.16065715496, 9.999999999999998 ], [ 0, 2.16065715496, 12.160657154959997 ], [ 2.16065715496, -1.3230209344382954e-16, 12.160657154959997 ], [ 4.32131430992, 0, 9.999999999999998 ], [ 6.48197146488, 2.16065715496, 12.160657154959997 ], [ 6.48197146488, 2.16065715496, 9.999999999999998 ], [ 4.32131430992, 2.16065715496, 12.160657154959997 ], [ 6.48197146488, -1.3230209344382954e-16, 12.160657154959997 ], [ 0, 4.32131430992, 9.999999999999998 ], [ 2.16065715496, 6.48197146488, 12.160657154959999 ], [ 2.16065715496, 6.48197146488, 9.999999999999998 ], [ 0, 6.48197146488, 12.160657154959999 ], [ 2.16065715496, 4.32131430992, 12.160657154959999 ], [ 4.32131430992, 4.32131430992, 9.999999999999998 ], [ 6.48197146488, 6.48197146488, 12.160657154959999 ], [ 6.48197146488, 6.48197146488, 9.999999999999998 ], [ 4.32131430992, 6.48197146488, 12.160657154959999 ], [ 6.48197146488, 4.32131430992, 12.160657154959999 ], [ 0, -2.646041868876591e-16, 14.321314309919998 ], [ 2.16065715496, 2.1606571549599995, 16.481971464879997 ], [ 2.16065715496, 2.1606571549599995, 14.321314309919998 ], [ 0, 2.1606571549599995, 16.481971464879997 ], [ 2.16065715496, -3.9690628033148863e-16, 16.481971464879997 ], [ 4.32131430992, -2.646041868876591e-16, 14.321314309919998 ], [ 6.48197146488, 2.1606571549599995, 16.481971464879997 ], [ 6.48197146488, 2.1606571549599995, 14.321314309919998 ], [ 4.32131430992, 2.1606571549599995, 16.481971464879997 ], [ 6.48197146488, -3.9690628033148863e-16, 16.481971464879997 ], [ 0, 4.32131430992, 14.321314309919998 ], [ 2.16065715496, 6.48197146488, 16.481971464879997 ], [ 2.16065715496, 6.48197146488, 14.321314309919998 ], [ 0, 6.48197146488, 16.481971464879997 ], [ 2.16065715496, 4.32131430992, 16.481971464879997 ], [ 4.32131430992, 4.32131430992, 14.321314309919998 ], [ 6.48197146488, 6.48197146488, 16.481971464879997 ], [ 6.48197146488, 6.48197146488, 14.321314309919998 ], [ 4.32131430992, 6.48197146488, 16.481971464879997 ], [ 6.48197146488, 4.32131430992, 16.481971464879997 ], [ -0.0017599675680970775, -0.001739500386513984, 18.918531466777488 ], [ 2.160660165423823, 2.160625857522417, 21.085893591787684 ], [ 2.1606568401253816, 2.1606832217810625, 18.90740258624418 ], [ -0.10981712300610397, 2.1606522470505016, 20.49559873264837 ], [ 2.1606589431817538, -0.10973398291412954, 20.495634369445618 ], [ 4.323074220988385, -0.0017352642297247837, 18.918540891491325 ], [ 6.481922924180885, 2.160649222091276, 20.959962957456792 ], [ 6.4819753842274555, 2.1606514229020513, 18.61103962255763 ], [ 4.431196621740592, 2.160651219185676, 20.49558220248824 ], [ 6.481975067792862, -0.041443842600630935, 20.565003763731507 ], [ -0.0017426788229464064, 4.323051695744992, 18.918553241801796 ], [ 2.160668111434052, 6.481799816306944, 20.959999882247182 ], [ 2.1606592939136338, 6.481957429473217, 18.611003351708476 ], [ -0.041504500693616254, 6.481977915627702, 20.5650031252798 ], [ 2.160658183050423, 4.431300910979206, 20.49572998325375 ], [ 4.323056856973734, 4.323047272902986, 18.918562817143204 ], [ 6.481981942601765, 6.481960123567823, 20.962385980488108 ], [ 6.48196606569614, 6.481976971806043, 18.615677472100558 ], [ 4.3628112255353315, 6.481976451313303, 20.56500629359774 ], [ 6.481974659149839, 4.36276182253876, 20.56499884905901 ], [ 2.1606635823681386, 2.160660726482817, 23.10869573286485 ] ], "chemical_formula_anonymous": "A12B12C37", "chemical_formula_descriptive": "Sr12 Tl12 O37", "chemical_formula_reduced": "O37Sr12Tl12", "dimension_types": [ 1, 1, 1 ], "elements": [ "O", "Sr", "Tl" ], "elements_ratios": [ 0.6065573770491803, 0.19672131147540983, 0.19672131147540983 ], "lattice_vectors": [ [ 8.64262861984, 0, 0 ], [ 0, 8.64262861984, 0 ], [ 0, 0, 30.803285774800003 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 61, "species": [ { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sr" ], "concentration": [ 1 ], "mass": null, "name": "Sr", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Tl" ], "concentration": [ 1 ], "mass": null, "name": "Tl", "nattached": null, "original_name": null } ], "species_at_sites": [ "Sr", "Tl", "O", "O", "O", "Sr", "Tl", "O", "O", "O", "Sr", "Tl", "O", "O", "O", "Sr", "Tl", "O", "O", "O", "Sr", "Tl", "O", "O", "O", "Sr", "Tl", "O", "O", "O", "Sr", "Tl", "O", "O", "O", "Sr", "Tl", "O", "O", "O", "Sr", "Tl", "O", "O", "O", "Sr", "Tl", "O", "O", "O", "Sr", "Tl", "O", "O", "O", "Sr", "Tl", "O", "O", "O", "O" ] }	-43,516.648674	{ "cartesian_site_positions": [ [ 10, 10, 10.743737462178023 ], [ 10, 10, 9.993428537821977 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H2", "dimension_types": [ 1, 1, 1 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 20, 0, 0 ], [ 0, 20, 0 ], [ 0, 0, 20.737166 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ] }	-31.998199	{ "cartesian_site_positions": [ [ 0, 0, 9.999999999999998 ], [ 2.16065715496, 2.16065715496, 12.160657154959997 ], [ 2.16065715496, 2.16065715496, 9.999999999999998 ], [ 0, 2.16065715496, 12.160657154959997 ], [ 2.16065715496, -1.3230209344382954e-16, 12.160657154959997 ], [ 4.32131430992, 0, 9.999999999999998 ], [ 6.48197146488, 2.16065715496, 12.160657154959997 ], [ 6.48197146488, 2.16065715496, 9.999999999999998 ], [ 4.32131430992, 2.16065715496, 12.160657154959997 ], [ 6.48197146488, -1.3230209344382954e-16, 12.160657154959997 ], [ 0, 4.32131430992, 9.999999999999998 ], [ 2.16065715496, 6.48197146488, 12.160657154959999 ], [ 2.16065715496, 6.48197146488, 9.999999999999998 ], [ 0, 6.48197146488, 12.160657154959999 ], [ 2.16065715496, 4.32131430992, 12.160657154959999 ], [ 4.32131430992, 4.32131430992, 9.999999999999998 ], [ 6.48197146488, 6.48197146488, 12.160657154959999 ], [ 6.48197146488, 6.48197146488, 9.999999999999998 ], [ 4.32131430992, 6.48197146488, 12.160657154959999 ], [ 6.48197146488, 4.32131430992, 12.160657154959999 ], [ 0, -2.646041868876591e-16, 14.321314309919998 ], [ 2.16065715496, 2.1606571549599995, 16.481971464879997 ], [ 2.16065715496, 2.1606571549599995, 14.321314309919998 ], [ 0, 2.1606571549599995, 16.481971464879997 ], [ 2.16065715496, -3.9690628033148863e-16, 16.481971464879997 ], [ 4.32131430992, -2.646041868876591e-16, 14.321314309919998 ], [ 6.48197146488, 2.1606571549599995, 16.481971464879997 ], [ 6.48197146488, 2.1606571549599995, 14.321314309919998 ], [ 4.32131430992, 2.1606571549599995, 16.481971464879997 ], [ 6.48197146488, -3.9690628033148863e-16, 16.481971464879997 ], [ 0, 4.32131430992, 14.321314309919998 ], [ 2.16065715496, 6.48197146488, 16.481971464879997 ], [ 2.16065715496, 6.48197146488, 14.321314309919998 ], [ 0, 6.48197146488, 16.481971464879997 ], [ 2.16065715496, 4.32131430992, 16.481971464879997 ], [ 4.32131430992, 4.32131430992, 14.321314309919998 ], [ 6.48197146488, 6.48197146488, 16.481971464879997 ], [ 6.48197146488, 6.48197146488, 14.321314309919998 ], [ 4.32131430992, 6.48197146488, 16.481971464879997 ], [ 6.48197146488, 4.32131430992, 16.481971464879997 ], [ 0.0006209373828126, 0.0038244589059090784, 18.91987499214313 ], [ 2.190751907356695, 2.136663550297788, 21.08809101846436 ], [ 2.160313377054905, 2.1610164079358736, 18.799365713565145 ], [ -0.09087860405849672, 2.1671581795813335, 20.5563781964553 ], [ 2.1635007749225856, -0.08560455175320265, 20.505254171324694 ], [ 4.320385279000425, 0.0006390889059701491, 18.91588767982445 ], [ 6.466079840205053, 2.158196031864448, 20.951169609955418 ], [ 6.492674163009976, 2.161860213260491, 18.608364798917883 ], [ 4.3999401854524836, 2.1575372491694007, 20.50735943070008 ], [ 6.4817811015789175, -0.03145037076002275, 20.56297836269846 ], [ 0.0019371401354940504, 4.3183676759313965, 18.921333064300892 ], [ 2.164028043666549, 6.4892768588951775, 20.955316093942155 ], [ 2.158780632990831, 6.475873085904594, 18.60883957714056 ], [ -0.035818408988801745, 6.484945108050896, 20.56812883929925 ], [ 2.1554562443685215, 4.411504806275069, 20.537818532377543 ], [ 4.318336465058425, 4.320640889162677, 18.918705985195164 ], [ 6.480347312142698, 6.482870284690028, 20.961298726052895 ], [ 6.4821136978733165, 6.4812295714280905, 18.61664343239982 ], [ 4.356846793642543, 6.48129730857953, 20.562778327478053 ], [ 6.478970264435173, 4.352377179159243, 20.56758455159942 ], [ 2.1794742113198025, 2.156078063173072, 23.21347231527326 ], [ 1.3365310232908323, 2.5999690962803483, 23.46247143375612 ] ], "chemical_formula_anonymous": "AB12C12D37", "chemical_formula_descriptive": "Sr12 Tl12 H1 O37", "chemical_formula_reduced": "HO37Sr12Tl12", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "O", "Sr", "Tl" ], "elements_ratios": [ 0.016129032258064516, 0.5967741935483871, 0.1935483870967742, 0.1935483870967742 ], "lattice_vectors": [ [ 8.64262861984, 0, 0 ], [ 0, 8.64262861984, 0 ], [ 0, 0, 30.803285774800003 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 62, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sr" ], "concentration": [ 1 ], "mass": null, "name": "Sr", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Tl" ], "concentration": [ 1 ], "mass": null, "name": "Tl", "nattached": null, "original_name": null } ], "species_at_sites": [ "Sr", "Tl", "O", "O", "O", "Sr", "Tl", "O", "O", "O", "Sr", "Tl", "O", "O", "O", "Sr", "Tl", "O", "O", "O", "Sr", "Tl", "O", "O", "O", "Sr", "Tl", "O", "O", "O", "Sr", "Tl", "O", "O", "O", "Sr", "Tl", "O", "O", "O", "Sr", "Tl", "O", "O", "O", "Sr", "Tl", "O", "O", "O", "Sr", "Tl", "O", "O", "O", "Sr", "Tl", "O", "O", "O", "O", "H" ] }	-43,535.651039	-3.003265	001

PengRole2020

{ "cartesian_site_positions": [ [ 1.4919953083036153, 1.4919953083036153, 10 ], [ 4.475985924910846, 1.4919953083036153, 10 ], [ 7.459976541518076, 1.4919953083036153, 10 ], [ 1.4919953083036153, 4.475985924910846, 10 ], [ 4.475985924910846, 4.475985924910846, 10 ], [ 7.459976541518076, 4.475985924910846, 10 ], [ 1.4919953083036153, 7.459976541518076, 10 ], [ 4.475985924910846, 7.459976541518076, 10 ], [ 7.459976541518076, 7.459976541518076, 10 ], [ 0, 0, 12.11 ], [ 2.9839906166072305, 0, 12.11 ], [ 5.967981233214461, 0, 12.11 ], [ 0, 2.9839906166072305, 12.11 ], [ 2.9839906166072305, 2.9839906166072305, 12.11 ], [ 5.967981233214461, 2.9839906166072305, 12.11 ], [ 0, 5.967981233214461, 12.11 ], [ 2.9839906166072305, 5.967981233214461, 12.11 ], [ 5.967981233214461, 5.967981233214461, 12.11 ], [ 1.4920002333836093, 1.4919770629567337, 14.220693122317737 ], [ 4.475973312457464, 1.4919824216684037, 14.220686803769238 ], [ 7.459981674792029, 1.491976638804936, 14.220691421748393 ], [ 1.4920050172516575, 4.475989324777724, 14.220698023800521 ], [ 4.475973553509094, 4.475987283605105, 14.220693810570923 ], [ 7.459976769053114, 4.475986637497278, 14.220693710911037 ], [ 1.4920008988920328, 7.459988558146034, 14.220691514977126 ], [ 4.47597259393462, 7.459985559178389, 14.220685681091016 ], [ 7.459982539257051, 7.459992958708634, 14.220687601786265 ], [ 0.000011186668487672907, 0.0000028341767178399196, 16.3288370542244 ], [ 2.983980111454995, -0.000002316836856895889, 16.328837696567405 ], [ 5.967982884806089, 0.000003665668673894407, 16.328843862690615 ], [ 0.000012117241257518682, 2.9839790704618387, 16.328849331110515 ], [ 2.98398220075779, 2.9839860142289547, 16.328843802922595 ], [ 5.967978711827727, 2.9839812031728856, 16.328848074839012 ], [ 0.000015960749955098344, 5.967990839357872, 16.328842089759227 ], [ 2.9839846628852547, 5.967993033975008, 16.328839679780902 ], [ 5.967973198062603, 5.967989341800356, 16.32885177647858 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "Ag36", "chemical_formula_reduced": "Ag", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 8.951971849822, 0, 0 ], [ 0, 8.951971849822, 0 ], [ 0, 0, 26.33 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 36, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag" ] }

-47,100.810362

{ "cartesian_site_positions": [ [ 4.999863353930056, 4.9999625238736956, 5.566215621759795 ], [ 5.000136646069944, 5.0000374761263044, 4.433784378240205 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "C1 O1", "chemical_formula_reduced": "CO", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "O" ], "elements_ratios": [ 0.5, 0.5 ], "lattice_vectors": [ [ 10, 0, 0 ], [ 0, 10, 0 ], [ 0, 0, 10 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "O", "C" ] }

-626.487839

{ "cartesian_site_positions": [ [ 1.4919953083036153, 1.4919953083036153, 10 ], [ 4.475985924910846, 1.4919953083036153, 10 ], [ 7.459976541518076, 1.4919953083036153, 10 ], [ 1.4919953083036153, 4.475985924910846, 10 ], [ 4.475985924910846, 4.475985924910846, 10 ], [ 7.459976541518076, 4.475985924910846, 10 ], [ 1.4919953083036153, 7.459976541518076, 10 ], [ 4.475985924910846, 7.459976541518076, 10 ], [ 7.459976541518076, 7.459976541518076, 10 ], [ 0, 0, 12.11 ], [ 2.9839906166072305, 0, 12.11 ], [ 5.967981233214461, 0, 12.11 ], [ 0, 2.9839906166072305, 12.11 ], [ 2.9839906166072305, 2.9839906166072305, 12.11 ], [ 5.967981233214461, 2.9839906166072305, 12.11 ], [ 0, 5.967981233214461, 12.11 ], [ 2.9839906166072305, 5.967981233214461, 12.11 ], [ 5.967981233214461, 5.967981233214461, 12.11 ], [ 1.5086374881904525, 1.4753613308853553, 14.240131835727357 ], [ 4.459350256375578, 1.475349025401417, 14.24013618088247 ], [ 7.459973347821865, 1.5005577505896601, 14.207025793481462 ], [ 1.4834421567616618, 4.4759906877641535, 14.207018061540055 ], [ 4.48454839773937, 4.475985818609592, 14.207006722584556 ], [ 7.459976550932941, 4.475994104398916, 14.220677157660614 ], [ 1.5086352022397909, 7.476622173896618, 14.240159586167524 ], [ 4.459340016610818, 7.476602267298273, 14.240145677505055 ], [ 7.459962071558575, 7.451414843599116, 14.207016670630924 ], [ -0.025144380552132393, -0.00001171080574138261, 16.28141304638636 ], [ 2.9839980019559964, 0.000007619218638121579, 16.403841123015603 ], [ 5.99311758992592, 0.0000050288358969709545, 16.281406609698564 ], [ -0.0005706844098436366, 2.9845841746035973, 16.295513895170807 ], [ 2.9840120167932405, 3.00912757122406, 16.281405667707684 ], [ 5.968571321509143, 2.9845813693625947, 16.29553134094099 ], [ -0.0005788358396576307, 5.967400773081078, 16.29553224134615 ], [ 2.9840008829136657, 5.942841326466356, 16.2814512254721 ], [ 5.968575992067828, 5.967385627138067, 16.295518031442484 ], [ 2.983993820794748, -0.00000532631965887142, 18.69477615089389 ], [ 2.9839972571374958, 0.000003240024537368215, 19.832326476536604 ] ], "chemical_formula_anonymous": "ABC36", "chemical_formula_descriptive": "Ag36 C1 O1", "chemical_formula_reduced": "Ag36CO", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "C", "O" ], "elements_ratios": [ 0.9473684210526315, 0.02631578947368421, 0.02631578947368421 ], "lattice_vectors": [ [ 8.951971849822, 0, 0 ], [ 0, 8.951971849822, 0 ], [ 0, 0, 26.33 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 38, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "C", "O" ] }

-47,727.477564

-0.179363

100-atop

PengRole2020

{ "cartesian_site_positions": [ [ 0.7457613365383887, 1.230325724833231, 20.286648878631514 ], [ 3.7300105789641944, 1.230702691540324, 20.28656932094005 ], [ 6.714199791571272, 1.2303208742670382, 20.286683851284412 ], [ 2.2380180834053776, 6.118193464064366, 19.513677226256956 ], [ 5.221923264948872, 6.118222298688878, 19.513698442084316 ], [ 8.206004849000317, 6.11850357013514, 19.513727671534344 ], [ 0.746427060464758, 3.7091182847216495, 18.723684192901366 ], [ 3.7299732748379677, 3.7092456512875662, 18.72376897402706 ], [ 6.713567326613406, 3.7091320179050165, 18.72359488313839 ], [ 2.2379642530361967, 1.292241334951874, 17.782606134382114 ], [ 5.222029139960446, 1.2922233755576715, 17.78261403732692 ], [ 8.20595591502792, 1.2918239911635379, 17.78282850283747 ], [ 0.7462711918337096, 6.13095905948697, 16.93892296257339 ], [ 3.7299698424638925, 6.130851426385009, 16.938783666962475 ], [ 6.713723170270476, 6.1309330397881165, 16.939027024195035 ], [ 2.2381569544303104, 3.7017158650264825, 16.080004251025173 ], [ 5.221813603599746, 3.7017292146266874, 16.080085513824987 ], [ 8.205982995723165, 3.701984500260363, 16.079864365984804 ], [ 0.7459943117267259, 1.2572787677013135, 15.239674461376229 ], [ 3.7299849283339555, 1.2572787677013135, 15.239674461376229 ], [ 6.713984496921977, 1.2572787677013135, 15.239674461376229 ], [ 2.2379851440399388, 6.130122348923469, 14.378276627411061 ], [ 5.221984712627967, 6.130122348923469, 14.378276627411061 ], [ 8.205975329235196, 6.130122348923469, 14.378276627411061 ], [ 0.7459943117267259, 3.6936969036815315, 13.516857391194014 ], [ 3.7299849283339555, 3.6936969036815315, 13.516857391194014 ], [ 6.713984496921977, 3.6936969036815315, 13.516857391194014 ], [ 2.2379851440399388, 1.2572787677013135, 12.655459557228847 ], [ 5.221984712627967, 1.2572787677013135, 12.655459557228847 ], [ 8.205975329235196, 1.2572787677013135, 12.655459557228847 ], [ 0.7459943117267259, 6.130122348923469, 11.794061723263683 ], [ 3.7299849283339555, 6.130122348923469, 11.794061723263683 ], [ 6.713984496921977, 6.130122348923469, 11.794061723263683 ], [ 2.2379851440399388, 3.6936969036815315, 10.932642487046632 ], [ 5.221984712627967, 3.6936969036815315, 10.932642487046632 ], [ 8.205975329235196, 3.6936969036815315, 10.932642487046632 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "Ag36", "chemical_formula_reduced": "Ag", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 8.951980801803, 0, 0 ], [ 0, 7.309261717202, 0 ], [ 0, 0, 28.527096162409 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 36, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag" ] }

-47,102.038396

{ "cartesian_site_positions": [ [ 4.999863353930056, 4.9999625238736956, 5.566215621759795 ], [ 5.000136646069944, 5.0000374761263044, 4.433784378240205 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "C1 O1", "chemical_formula_reduced": "CO", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "O" ], "elements_ratios": [ 0.5, 0.5 ], "lattice_vectors": [ [ 10, 0, 0 ], [ 0, 10, 0 ], [ 0, 0, 10 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "O", "C" ] }

-626.487839

{ "cartesian_site_positions": [ [ 0.7233413655261554, 1.2209794788097144, 20.27817334876345 ], [ 3.730719088865369, 1.2680860818670028, 20.35157653304397 ], [ 6.7406319212623576, 1.2242900208972383, 20.27260677808858 ], [ 2.2430577845608046, 6.13118466247242, 19.511111244618505 ], [ 5.217060279966949, 6.128458165935676, 19.513278675165832 ], [ 8.206390726988417, 6.105319622843752, 19.506082691689986 ], [ 0.7509398820987476, 3.7119575420125797, 18.70173777070544 ], [ 3.7300323413691996, 3.724189644382553, 18.70069131031293 ], [ 6.7081968515322545, 3.712835643787939, 18.703214127561377 ], [ 2.256965831247418, 1.2934748942699812, 17.812154155826 ], [ 5.204488955021638, 1.2956958845606374, 17.807990058590196 ], [ 8.207362703418305, 1.2986691140888642, 17.7675041060176 ], [ 0.7474156726144152, 6.132342397959698, 16.9338426698902 ], [ 3.730509663841432, 6.127522351189895, 16.93130722616185 ], [ 6.712807960011803, 6.132031932270436, 16.935083302214103 ], [ 2.2363497720192718, 3.6946272898217005, 16.078471728137153 ], [ 5.223870743142591, 3.6994442949312396, 16.07546850364816 ], [ 8.205281840996536, 3.7051322765139005, 16.078388289759655 ], [ 0.7459943117267259, 1.2572787677013135, 15.239674461376229 ], [ 3.7299849283339555, 1.2572787677013135, 15.239674461376229 ], [ 6.713984496921977, 1.2572787677013135, 15.239674461376229 ], [ 2.2379851440399388, 6.130122348923469, 14.378276627411061 ], [ 5.221984712627967, 6.130122348923469, 14.378276627411061 ], [ 8.205975329235196, 6.130122348923469, 14.378276627411061 ], [ 0.7459943117267259, 3.6936969036815315, 13.516857391194014 ], [ 3.7299849283339555, 3.6936969036815315, 13.516857391194014 ], [ 6.713984496921977, 3.6936969036815315, 13.516857391194014 ], [ 2.2379851440399388, 1.2572787677013135, 12.655459557228847 ], [ 5.221984712627967, 1.2572787677013135, 12.655459557228847 ], [ 8.205975329235196, 1.2572787677013135, 12.655459557228847 ], [ 0.7459943117267259, 6.130122348923469, 11.794061723263683 ], [ 3.7299849283339555, 6.130122348923469, 11.794061723263683 ], [ 6.713984496921977, 6.130122348923469, 11.794061723263683 ], [ 2.2379851440399388, 3.6936969036815315, 10.932642487046632 ], [ 5.221984712627967, 3.6936969036815315, 10.932642487046632 ], [ 8.205975329235196, 3.6936969036815315, 10.932642487046632 ], [ 3.7890464338340277, 1.4565967262964856, 22.623056467108206 ], [ 3.8830485708229707, 1.0455189769062854, 23.680586282019956 ] ], "chemical_formula_anonymous": "ABC36", "chemical_formula_descriptive": "Ag36 C1 O1", "chemical_formula_reduced": "Ag36CO", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "C", "O" ], "elements_ratios": [ 0.9473684210526315, 0.02631578947368421, 0.02631578947368421 ], "lattice_vectors": [ [ 8.951980801803, 0, 0 ], [ 0, 7.309261717202, 0 ], [ 0, 0, 28.527096162409 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 38, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "C", "O" ] }

-47,728.731742

-0.205507

211-stepatop

PengRole2020

{ "cartesian_site_positions": [ [ 0, 0, 10.932642487046632 ], [ 2.9839906166072305, 0, 10.932642487046632 ], [ 5.967981233214461, 0, 10.932642487046632 ], [ 1.4919953083036153, 2.5842116786362523, 10.932642487046632 ], [ 4.475985924910845, 2.5842116786362523, 10.932642487046632 ], [ 7.459976541518074, 2.5842116786362523, 10.932642487046632 ], [ 2.9839906166072305, 5.168423357272505, 10.932642487046632 ], [ 5.967981233214461, 5.168423357272505, 10.932642487046632 ], [ 8.95197184982169, 5.168423357272505, 10.932642487046632 ], [ 1.491995308303615, 0.8614038928787509, 13.369060623026852 ], [ 4.4759859249108445, 0.8614038928787509, 13.369060623026852 ], [ 7.459976541518075, 0.8614038928787509, 13.369060623026852 ], [ 2.98399061660723, 3.4456155715150034, 13.369060623026852 ], [ 5.96798123321446, 3.4456155715150034, 13.369060623026852 ], [ 8.951971849821692, 3.4456155715150034, 13.369060623026852 ], [ 4.475985924910845, 6.029827250151255, 13.369060623026852 ], [ 7.459976541518075, 6.029827250151255, 13.369060623026852 ], [ 10.443967158125306, 6.029827250151255, 13.369060623026852 ], [ -0.00004067016093758503, 1.7219471112244185, 15.766975527505315 ], [ 2.981666779109169, 1.7234184979679799, 15.766956072153755 ], [ 5.96832876722357, 1.7231835742501675, 15.766233089752886 ], [ 1.4925708580811659, 4.307220978018808, 15.766412879139686 ], [ 4.475514913176707, 4.306248938659688, 15.76611714768878 ], [ 7.4579107612141815, 4.30780732390471, 15.764144133012074 ], [ 2.981959153134527, 6.89183447287657, 15.767309819425098 ], [ 5.968461801917491, 6.891673870765429, 15.766601265053255 ], [ 8.951512225380762, 6.890338807233541, 15.766649184805848 ], [ -0.0006491371617310032, 0.00037956585220483735, 18.18151918833476 ], [ 2.982657839235001, 0.000024513729467566827, 18.18175314031977 ], [ 5.9685328376200415, -0.0005329813758139108, 18.181297781921362 ], [ 1.4927370768825317, 2.583539106922418, 18.181742436752454 ], [ 4.475434176524011, 2.584628331292915, 18.181923103190005 ], [ 7.45837285481544, 2.584002619084008, 18.180702230592768 ], [ 2.9827092483253916, 5.168660443818419, 18.180459302917257 ], [ 5.968401890246518, 5.1680520604164055, 18.180166476301007 ], [ 8.951458259779837, 5.169336673441422, 18.18023105325374 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "Ag36", "chemical_formula_reduced": "Ag", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 8.951971849821, 0, 0 ], [ 4.475985924911, 7.752635035908, 0 ], [ 0, 0, 26.685716117216 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 36, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag" ] }

-47,102.503331

{ "cartesian_site_positions": [ [ 4.999863353930056, 4.9999625238736956, 5.566215621759795 ], [ 5.000136646069944, 5.0000374761263044, 4.433784378240205 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "C1 O1", "chemical_formula_reduced": "CO", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "O" ], "elements_ratios": [ 0.5, 0.5 ], "lattice_vectors": [ [ 10, 0, 0 ], [ 0, 10, 0 ], [ 0, 0, 10 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "O", "C" ] }

-626.487839

{ "cartesian_site_positions": [ [ 0, 0, 10.932642487046632 ], [ 2.9839906166072305, 0, 10.932642487046632 ], [ 5.967981233214461, 0, 10.932642487046632 ], [ 1.4919953083036153, 2.5842116786362523, 10.932642487046632 ], [ 4.475985924910845, 2.5842116786362523, 10.932642487046632 ], [ 7.459976541518074, 2.5842116786362523, 10.932642487046632 ], [ 2.9839906166072305, 5.168423357272505, 10.932642487046632 ], [ 5.967981233214461, 5.168423357272505, 10.932642487046632 ], [ 8.95197184982169, 5.168423357272505, 10.932642487046632 ], [ 1.491995308303615, 0.8614038928787509, 13.369060623026852 ], [ 4.4759859249108445, 0.8614038928787509, 13.369060623026852 ], [ 7.459976541518075, 0.8614038928787509, 13.369060623026852 ], [ 2.98399061660723, 3.4456155715150034, 13.369060623026852 ], [ 5.96798123321446, 3.4456155715150034, 13.369060623026852 ], [ 8.951971849821692, 3.4456155715150034, 13.369060623026852 ], [ 4.475985924910845, 6.029827250151255, 13.369060623026852 ], [ 7.459976541518075, 6.029827250151255, 13.369060623026852 ], [ 10.443967158125306, 6.029827250151255, 13.369060623026852 ], [ -0.0008872106381147657, 1.7168331090781705, 15.758330222331267 ], [ 2.9921256043926494, 1.7287523641215337, 15.79097026349405 ], [ 5.957250709800019, 1.729304149994574, 15.790691389577033 ], [ 1.4875828215861067, 4.310162382363361, 15.770351574654772 ], [ 4.475153062044242, 4.297823623177725, 15.790485317740034 ], [ 7.461694567133168, 4.3100616712239335, 15.769918562729584 ], [ 2.9887557198773, 6.895450350062585, 15.758311406550401 ], [ 5.961410952951833, 6.895376088056979, 15.758142275449378 ], [ 8.95077913449765, 6.888767609633218, 15.770276014864745 ], [ -0.001094044444024251, 0.0011674534544027582, 18.207940634353506 ], [ 2.9731362373061248, -0.01577095199765226, 18.188567565426002 ], [ 5.9777408673106915, -0.016205467931917406, 18.18737597465134 ], [ 1.4714631549593833, 2.584965298962079, 18.1888149116107 ], [ 4.474550557292121, 2.5857547311483686, 18.233116869143434 ], [ 7.479579253117764, 2.5848523808014665, 18.18651644302392 ], [ 2.97341646219634, 5.187291132204127, 18.18822715927586 ], [ 5.976965376292796, 5.187287184720438, 18.18676761758597 ], [ 8.950743717540462, 5.170364655629779, 18.21068746459263 ], [ 4.462576630827872, 2.5975481383432673, 20.563575459996695 ], [ 4.414346494828471, 2.6192652290732217, 21.69863443714104 ] ], "chemical_formula_anonymous": "ABC36", "chemical_formula_descriptive": "Ag36 C1 O1", "chemical_formula_reduced": "Ag36CO", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "C", "O" ], "elements_ratios": [ 0.9473684210526315, 0.02631578947368421, 0.02631578947368421 ], "lattice_vectors": [ [ 8.951971849821, 0, 0 ], [ 4.475985924911, 7.752635035908, 0 ], [ 0, 0, 26.685716117216 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 38, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "C", "O" ] }

-47,729.031403

-0.040233

111-atop

PengRole2020

{ "cartesian_site_positions": [ [ 0.7457613365383887, 1.230325724833231, 20.286648878631514 ], [ 3.7300105789641944, 1.230702691540324, 20.28656932094005 ], [ 6.714199791571272, 1.2303208742670382, 20.286683851284412 ], [ 2.2380180834053776, 6.118193464064366, 19.513677226256956 ], [ 5.221923264948872, 6.118222298688878, 19.513698442084316 ], [ 8.206004849000317, 6.11850357013514, 19.513727671534344 ], [ 0.746427060464758, 3.7091182847216495, 18.723684192901366 ], [ 3.7299732748379677, 3.7092456512875662, 18.72376897402706 ], [ 6.713567326613406, 3.7091320179050165, 18.72359488313839 ], [ 2.2379642530361967, 1.292241334951874, 17.782606134382114 ], [ 5.222029139960446, 1.2922233755576715, 17.78261403732692 ], [ 8.20595591502792, 1.2918239911635379, 17.78282850283747 ], [ 0.7462711918337096, 6.13095905948697, 16.93892296257339 ], [ 3.7299698424638925, 6.130851426385009, 16.938783666962475 ], [ 6.713723170270476, 6.1309330397881165, 16.939027024195035 ], [ 2.2381569544303104, 3.7017158650264825, 16.080004251025173 ], [ 5.221813603599746, 3.7017292146266874, 16.080085513824987 ], [ 8.205982995723165, 3.701984500260363, 16.079864365984804 ], [ 0.7459943117267259, 1.2572787677013135, 15.239674461376229 ], [ 3.7299849283339555, 1.2572787677013135, 15.239674461376229 ], [ 6.713984496921977, 1.2572787677013135, 15.239674461376229 ], [ 2.2379851440399388, 6.130122348923469, 14.378276627411061 ], [ 5.221984712627967, 6.130122348923469, 14.378276627411061 ], [ 8.205975329235196, 6.130122348923469, 14.378276627411061 ], [ 0.7459943117267259, 3.6936969036815315, 13.516857391194014 ], [ 3.7299849283339555, 3.6936969036815315, 13.516857391194014 ], [ 6.713984496921977, 3.6936969036815315, 13.516857391194014 ], [ 2.2379851440399388, 1.2572787677013135, 12.655459557228847 ], [ 5.221984712627967, 1.2572787677013135, 12.655459557228847 ], [ 8.205975329235196, 1.2572787677013135, 12.655459557228847 ], [ 0.7459943117267259, 6.130122348923469, 11.794061723263683 ], [ 3.7299849283339555, 6.130122348923469, 11.794061723263683 ], [ 6.713984496921977, 6.130122348923469, 11.794061723263683 ], [ 2.2379851440399388, 3.6936969036815315, 10.932642487046632 ], [ 5.221984712627967, 3.6936969036815315, 10.932642487046632 ], [ 8.205975329235196, 3.6936969036815315, 10.932642487046632 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "Ag36", "chemical_formula_reduced": "Ag", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 8.951980801803, 0, 0 ], [ 0, 7.309261717202, 0 ], [ 0, 0, 28.527096162409 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 36, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag" ] }

-47,102.038396

{ "cartesian_site_positions": [ [ 4.999999765932533, 5.000000385018284, 5.36889462553125 ], [ 5.000000234067467, 4.999999614981716, 4.631105374468751 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H2", "dimension_types": [ 1, 1, 1 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 10, 0, 0 ], [ 0, 10, 0 ], [ 0, 0, 10 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ] }

-32.941826

{ "cartesian_site_positions": [ [ 0.7482341960848927, 1.2731226793713006, 20.390863365723554 ], [ 3.7269817502051925, 1.27310542489251, 20.390723016572746 ], [ 6.713202769644291, 1.260583299964611, 20.285881277853708 ], [ 2.237731634559262, 6.129227875049963, 19.48529549106023 ], [ 5.22149544408475, 6.14657781906577, 19.51815280176675 ], [ 8.205244708315863, 6.146461320256559, 19.51826216074115 ], [ 0.7334867890218603, 3.73743556637277, 18.686549608715378 ], [ 3.742030636419773, 3.7375790332819996, 18.68642632698674 ], [ 6.713177197270853, 3.7326733079743626, 18.713826852153147 ], [ 2.2377399931642468, 1.3133552621171594, 17.784977151674806 ], [ 5.197702248374896, 1.306146949655743, 17.821727362136937 ], [ 8.22926397593255, 1.3058849947372972, 17.82220819066056 ], [ 0.7436198256478916, 6.151709961800705, 16.943707943766395 ], [ 3.7321676477895913, 6.152038254348532, 16.943033564520487 ], [ 6.713367842250942, 6.139603693384557, 16.933943336327467 ], [ 2.238231983921705, 3.7082079978403923, 16.081513714491575 ], [ 5.230415435975915, 3.699381212912428, 16.07800259719821 ], [ 8.196829480356683, 3.6995434453286107, 16.078866006774206 ], [ 0.7459943117267259, 1.2572787677013135, 15.239674461376229 ], [ 3.7299849283339555, 1.2572787677013135, 15.239674461376229 ], [ 6.713984496921977, 1.2572787677013135, 15.239674461376229 ], [ 2.2379851440399388, 6.130122348923469, 14.378276627411061 ], [ 5.221984712627967, 6.130122348923469, 14.378276627411061 ], [ 8.205975329235196, 6.130122348923469, 14.378276627411061 ], [ 0.7459943117267259, 3.6936969036815315, 13.516857391194014 ], [ 3.7299849283339555, 3.6936969036815315, 13.516857391194014 ], [ 6.713984496921977, 3.6936969036815315, 13.516857391194014 ], [ 2.2379851440399388, 1.2572787677013135, 12.655459557228847 ], [ 5.221984712627967, 1.2572787677013135, 12.655459557228847 ], [ 8.205975329235196, 1.2572787677013135, 12.655459557228847 ], [ 0.7459943117267259, 6.130122348923469, 11.794061723263683 ], [ 3.7299849283339555, 6.130122348923469, 11.794061723263683 ], [ 6.713984496921977, 6.130122348923469, 11.794061723263683 ], [ 2.2379851440399388, 3.6936969036815315, 10.932642487046632 ], [ 5.221984712627967, 3.6936969036815315, 10.932642487046632 ], [ 8.205975329235196, 3.6936969036815315, 10.932642487046632 ], [ 2.2376966601541386, 1.3649158899492895, 21.48098766599297 ] ], "chemical_formula_anonymous": "AB36", "chemical_formula_descriptive": "Ag36 H1", "chemical_formula_reduced": "Ag36H", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "H" ], "elements_ratios": [ 0.972972972972973, 0.02702702702702703 ], "lattice_vectors": [ [ 8.951980801803, 0, 0 ], [ 0, 7.309261717202, 0 ], [ 0, 0, 28.527096162409 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 37, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "H" ] }

-47,118.114065

0.395244

211-stepbridge

PengRole2020

{ "cartesian_site_positions": [ [ 0.7457613365383887, 1.230325724833231, 20.286648878631514 ], [ 3.7300105789641944, 1.230702691540324, 20.28656932094005 ], [ 6.714199791571272, 1.2303208742670382, 20.286683851284412 ], [ 2.2380180834053776, 6.118193464064366, 19.513677226256956 ], [ 5.221923264948872, 6.118222298688878, 19.513698442084316 ], [ 8.206004849000317, 6.11850357013514, 19.513727671534344 ], [ 0.746427060464758, 3.7091182847216495, 18.723684192901366 ], [ 3.7299732748379677, 3.7092456512875662, 18.72376897402706 ], [ 6.713567326613406, 3.7091320179050165, 18.72359488313839 ], [ 2.2379642530361967, 1.292241334951874, 17.782606134382114 ], [ 5.222029139960446, 1.2922233755576715, 17.78261403732692 ], [ 8.20595591502792, 1.2918239911635379, 17.78282850283747 ], [ 0.7462711918337096, 6.13095905948697, 16.93892296257339 ], [ 3.7299698424638925, 6.130851426385009, 16.938783666962475 ], [ 6.713723170270476, 6.1309330397881165, 16.939027024195035 ], [ 2.2381569544303104, 3.7017158650264825, 16.080004251025173 ], [ 5.221813603599746, 3.7017292146266874, 16.080085513824987 ], [ 8.205982995723165, 3.701984500260363, 16.079864365984804 ], [ 0.7459943117267259, 1.2572787677013135, 15.239674461376229 ], [ 3.7299849283339555, 1.2572787677013135, 15.239674461376229 ], [ 6.713984496921977, 1.2572787677013135, 15.239674461376229 ], [ 2.2379851440399388, 6.130122348923469, 14.378276627411061 ], [ 5.221984712627967, 6.130122348923469, 14.378276627411061 ], [ 8.205975329235196, 6.130122348923469, 14.378276627411061 ], [ 0.7459943117267259, 3.6936969036815315, 13.516857391194014 ], [ 3.7299849283339555, 3.6936969036815315, 13.516857391194014 ], [ 6.713984496921977, 3.6936969036815315, 13.516857391194014 ], [ 2.2379851440399388, 1.2572787677013135, 12.655459557228847 ], [ 5.221984712627967, 1.2572787677013135, 12.655459557228847 ], [ 8.205975329235196, 1.2572787677013135, 12.655459557228847 ], [ 0.7459943117267259, 6.130122348923469, 11.794061723263683 ], [ 3.7299849283339555, 6.130122348923469, 11.794061723263683 ], [ 6.713984496921977, 6.130122348923469, 11.794061723263683 ], [ 2.2379851440399388, 3.6936969036815315, 10.932642487046632 ], [ 5.221984712627967, 3.6936969036815315, 10.932642487046632 ], [ 8.205975329235196, 3.6936969036815315, 10.932642487046632 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "Ag36", "chemical_formula_reduced": "Ag", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 8.951980801803, 0, 0 ], [ 0, 7.309261717202, 0 ], [ 0, 0, 28.527096162409 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 36, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag" ] }

-47,102.038396

{ "cartesian_site_positions": [ [ 4.999863353930056, 4.9999625238736956, 5.566215621759795 ], [ 5.000136646069944, 5.0000374761263044, 4.433784378240205 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "C1 O1", "chemical_formula_reduced": "CO", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "O" ], "elements_ratios": [ 0.5, 0.5 ], "lattice_vectors": [ [ 10, 0, 0 ], [ 0, 10, 0 ], [ 0, 0, 10 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "O", "C" ] }

-626.487839

{ "cartesian_site_positions": [ [ 0.6906104939839978, 1.2269004900959313, 20.328996150521423 ], [ 3.7824437740263166, 1.2269881255441821, 20.328608799925075 ], [ 6.712570105893333, 1.2143848651488596, 20.302214924295388 ], [ 2.2366171988375187, 6.0732004280436085, 19.461947624023697 ], [ 5.214027215365257, 6.105006186498793, 19.51601025527995 ], [ 8.211175464526498, 6.104981912077878, 19.516081088938876 ], [ 0.7336432114250893, 3.687362673624221, 18.686612877281657 ], [ 3.7400271066790536, 3.6874608502579163, 18.68653483384373 ], [ 6.712815494983091, 3.708313045092388, 18.706019173127586 ], [ 2.236965784888314, 1.2789147383532227, 17.783890816373162 ], [ 5.212583587373346, 1.284733587072802, 17.79944736832656 ], [ 8.213373478586048, 1.2846826988918352, 17.799518300402305 ], [ 0.7386474332258575, 6.12881782200275, 16.932536252691598 ], [ 3.7357741221023515, 6.128835565138373, 16.932553199893913 ], [ 6.713181563471167, 6.1300153281867304, 16.942188970845088 ], [ 2.237570233649902, 3.7041916852286474, 16.0788878136478 ], [ 5.225901432075024, 3.6968490390589013, 16.077366596173416 ], [ 8.201171349707213, 3.6968439062270977, 16.07736970896207 ], [ 0.7459943117267259, 1.2572787677013135, 15.239674461376229 ], [ 3.7299849283339555, 1.2572787677013135, 15.239674461376229 ], [ 6.713984496921977, 1.2572787677013135, 15.239674461376229 ], [ 2.2379851440399388, 6.130122348923469, 14.378276627411061 ], [ 5.221984712627967, 6.130122348923469, 14.378276627411061 ], [ 8.205975329235196, 6.130122348923469, 14.378276627411061 ], [ 0.7459943117267259, 3.6936969036815315, 13.516857391194014 ], [ 3.7299849283339555, 3.6936969036815315, 13.516857391194014 ], [ 6.713984496921977, 3.6936969036815315, 13.516857391194014 ], [ 2.2379851440399388, 1.2572787677013135, 12.655459557228847 ], [ 5.221984712627967, 1.2572787677013135, 12.655459557228847 ], [ 8.205975329235196, 1.2572787677013135, 12.655459557228847 ], [ 0.7459943117267259, 6.130122348923469, 11.794061723263683 ], [ 3.7299849283339555, 6.130122348923469, 11.794061723263683 ], [ 6.713984496921977, 6.130122348923469, 11.794061723263683 ], [ 2.2379851440399388, 3.6936969036815315, 10.932642487046632 ], [ 5.221984712627967, 3.6936969036815315, 10.932642487046632 ], [ 8.205975329235196, 3.6936969036815315, 10.932642487046632 ], [ 2.2372161906736863, 1.4030184112332682, 22.16891306232647 ], [ 2.237430040833153, 1.386911499282607, 23.31486555114247 ] ], "chemical_formula_anonymous": "ABC36", "chemical_formula_descriptive": "Ag36 C1 O1", "chemical_formula_reduced": "Ag36CO", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "C", "O" ], "elements_ratios": [ 0.9473684210526315, 0.02631578947368421, 0.02631578947368421 ], "lattice_vectors": [ [ 8.951980801803, 0, 0 ], [ 0, 7.309261717202, 0 ], [ 0, 0, 28.527096162409 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 38, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "C", "O" ] }

-47,728.601044

-0.074809

211-stepbridge

PengRole2020

{ "cartesian_site_positions": [ [ 0, 0, 10.932642487046632 ], [ 2.9839906166072305, 0, 10.932642487046632 ], [ 5.967981233214461, 0, 10.932642487046632 ], [ 1.4919953083036153, 2.5842116786362523, 10.932642487046632 ], [ 4.475985924910845, 2.5842116786362523, 10.932642487046632 ], [ 7.459976541518074, 2.5842116786362523, 10.932642487046632 ], [ 2.9839906166072305, 5.168423357272505, 10.932642487046632 ], [ 5.967981233214461, 5.168423357272505, 10.932642487046632 ], [ 8.95197184982169, 5.168423357272505, 10.932642487046632 ], [ 1.491995308303615, 0.8614038928787509, 13.369060623026852 ], [ 4.4759859249108445, 0.8614038928787509, 13.369060623026852 ], [ 7.459976541518075, 0.8614038928787509, 13.369060623026852 ], [ 2.98399061660723, 3.4456155715150034, 13.369060623026852 ], [ 5.96798123321446, 3.4456155715150034, 13.369060623026852 ], [ 8.951971849821692, 3.4456155715150034, 13.369060623026852 ], [ 4.475985924910845, 6.029827250151255, 13.369060623026852 ], [ 7.459976541518075, 6.029827250151255, 13.369060623026852 ], [ 10.443967158125306, 6.029827250151255, 13.369060623026852 ], [ -0.00004067016093758503, 1.7219471112244185, 15.766975527505315 ], [ 2.981666779109169, 1.7234184979679799, 15.766956072153755 ], [ 5.96832876722357, 1.7231835742501675, 15.766233089752886 ], [ 1.4925708580811659, 4.307220978018808, 15.766412879139686 ], [ 4.475514913176707, 4.306248938659688, 15.76611714768878 ], [ 7.4579107612141815, 4.30780732390471, 15.764144133012074 ], [ 2.981959153134527, 6.89183447287657, 15.767309819425098 ], [ 5.968461801917491, 6.891673870765429, 15.766601265053255 ], [ 8.951512225380762, 6.890338807233541, 15.766649184805848 ], [ -0.0006491371617310032, 0.00037956585220483735, 18.18151918833476 ], [ 2.982657839235001, 0.000024513729467566827, 18.18175314031977 ], [ 5.9685328376200415, -0.0005329813758139108, 18.181297781921362 ], [ 1.4927370768825317, 2.583539106922418, 18.181742436752454 ], [ 4.475434176524011, 2.584628331292915, 18.181923103190005 ], [ 7.45837285481544, 2.584002619084008, 18.180702230592768 ], [ 2.9827092483253916, 5.168660443818419, 18.180459302917257 ], [ 5.968401890246518, 5.1680520604164055, 18.180166476301007 ], [ 8.951458259779837, 5.169336673441422, 18.18023105325374 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "Ag36", "chemical_formula_reduced": "Ag", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 8.951971849821, 0, 0 ], [ 4.475985924911, 7.752635035908, 0 ], [ 0, 0, 26.685716117216 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 36, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag" ] }

-47,102.503331

{ "cartesian_site_positions": [ [ 4.999999765932533, 5.000000385018284, 5.36889462553125 ], [ 5.000000234067467, 4.999999614981716, 4.631105374468751 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H2", "dimension_types": [ 1, 1, 1 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 10, 0, 0 ], [ 0, 10, 0 ], [ 0, 0, 10 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ] }

-32.941826

{ "cartesian_site_positions": [ [ 0, 0, 10.932642487046632 ], [ 2.9839906166072305, 0, 10.932642487046632 ], [ 5.967981233214461, 0, 10.932642487046632 ], [ 1.4919953083036153, 2.5842116786362523, 10.932642487046632 ], [ 4.475985924910845, 2.5842116786362523, 10.932642487046632 ], [ 7.459976541518074, 2.5842116786362523, 10.932642487046632 ], [ 2.9839906166072305, 5.168423357272505, 10.932642487046632 ], [ 5.967981233214461, 5.168423357272505, 10.932642487046632 ], [ 8.95197184982169, 5.168423357272505, 10.932642487046632 ], [ 1.491995308303615, 0.8614038928787509, 13.369060623026852 ], [ 4.4759859249108445, 0.8614038928787509, 13.369060623026852 ], [ 7.459976541518075, 0.8614038928787509, 13.369060623026852 ], [ 2.98399061660723, 3.4456155715150034, 13.369060623026852 ], [ 5.96798123321446, 3.4456155715150034, 13.369060623026852 ], [ 8.951971849821692, 3.4456155715150034, 13.369060623026852 ], [ 4.475985924910845, 6.029827250151255, 13.369060623026852 ], [ 7.459976541518075, 6.029827250151255, 13.369060623026852 ], [ 10.443967158125306, 6.029827250151255, 13.369060623026852 ], [ -0.001476065456327751, 1.7241416070261668, 15.768455789818962 ], [ 2.9862592792893095, 1.7240965020407584, 15.768255201490492 ], [ 5.968352690248815, 1.7221719232832113, 15.765987010157675 ], [ 1.4924792803983449, 4.2828971033180885, 15.788636794744944 ], [ 4.475633046718642, 4.307641687633331, 15.765990817453456 ], [ 7.461054464848992, 4.3076274677014394, 15.765973750723877 ], [ 3.005721524927681, 6.903744955192408, 15.788608795991976 ], [ 5.968416012655157, 6.889260431037246, 15.7684419187745 ], [ 8.931343666350859, 6.903661219332824, 15.788624732885987 ], [ -0.0088335465306805, -0.005149392543607456, 18.260471643520898 ], [ 2.9952737478538976, -0.005339745330123057, 18.260356101828307 ], [ 5.969196984724389, -0.00254940010566376, 18.189645655325133 ], [ 1.4930596015950088, 2.59658116254565, 18.26036210246072 ], [ 4.494372241452961, 2.594789338993725, 18.187431532872083 ], [ 7.443394806421733, 2.5947191511880128, 18.187495331924133 ], [ 2.9824208506222485, 5.170682291807151, 18.189657923868985 ], [ 5.968825981540298, 5.148749820630185, 18.187495498799212 ], [ 8.955352453987523, 5.170317227620917, 18.18957641303082 ], [ 1.4936562000832938, 0.8622960674035038, 19.15776351151374 ] ], "chemical_formula_anonymous": "AB36", "chemical_formula_descriptive": "Ag36 H1", "chemical_formula_reduced": "Ag36H", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "H" ], "elements_ratios": [ 0.972972972972973, 0.02702702702702703 ], "lattice_vectors": [ [ 8.951971849821, 0, 0 ], [ 4.475985924911, 7.752635035908, 0 ], [ 0, 0, 26.685716117216 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 37, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "H" ] }

-47,118.481984

0.49226

111-fcc

PengRole2020

{ "cartesian_site_positions": [ [ 0.9014784586383174, -0.9014574761848948, -8.09208417332858 ], [ 0.9003269269256674, -2.7012477972512823, -9.90832222530923 ], [ 2.7015229024031333, -2.7015117465571725, -8.159522478144922 ], [ 2.701249609349345, -0.9003048996130566, -9.908313032823651 ], [ 0.9012106080916901, -0.9011822466648532, -11.7133553128817 ], [ 0.9003498537849427, -2.7013477007433373, -13.454295982885071 ], [ 2.7011031734610844, -2.7011056804356666, -11.705527435121573 ], [ 2.7013396359914363, -0.9003039017096935, -13.45431079972888 ], [ 0.9015459027983244, -4.501792355118052, -8.091064265211045 ], [ 0.9003166111723038, -6.299025180645236, -9.908321764851069 ], [ 2.7014858794350536, -6.298856541408974, -8.159164328987496 ], [ 2.701264476817215, -4.500095823563772, -9.908366985015482 ], [ 0.9012712053548, -4.501416043059067, -11.7133581697222 ], [ 0.9003203421842522, -6.298971648344575, -13.455517829627619 ], [ 2.701063393807006, -6.299100927311408, -11.705816715670949 ], [ 2.7012954756252685, -4.500115956803355, -13.455101188051902 ], [ 0.9014993754942857, -8.096159640312681, -8.091615371674525 ], [ 0.9003269487293558, -9.898806900293666, -9.908328716431573 ], [ 2.701550579283254, -9.898696836122392, -8.159947816330988 ], [ 2.701249807391531, -8.098929535452353, -9.90835191754821 ], [ 0.9012370828902043, -8.096819678766373, -11.71339946342211 ], [ 0.9003633917396457, -9.898758501824657, -13.453344500892248 ], [ 2.7011186429521286, -9.89887173876295, -11.70533864069542 ], [ 2.7013158113223463, -8.09891828450105, -13.454755064071799 ], [ 4.5018008454655085, -0.9015229217486495, -8.091056805050352 ], [ 4.500075960220353, -2.7012611710891425, -9.908366972014878 ], [ 6.298815157771113, -2.7014787694194946, -8.159133565863746 ], [ 6.29900266566018, -0.9002941410895302, -9.908303687282977 ], [ 4.501374233117944, -0.9012438187778168, -11.713359868388997 ], [ 4.500064435623972, -2.7013036726639448, -13.455085762779737 ], [ 6.2990661296073105, -2.701066604698901, -11.705780954647658 ], [ 6.298899920270428, -0.9002763886490149, -13.455454754199337 ], [ 4.501968641043837, -4.50196339425437, -8.09005599283841 ], [ 4.5000739414518955, -6.299019329644285, -9.90839939001158 ], [ 6.298839502238033, -6.298882870896048, -8.1587904179664 ], [ 6.298994237544871, -4.5000931587016675, -9.908391482151227 ], [ 4.501498601084751, -4.501541861235497, -11.713490616111951 ], [ 4.500045111599672, -6.29898697185076, -13.45641386634045 ], [ 6.299097622560557, -6.299131796614994, -11.706089196132757 ], [ 6.298914975046958, -4.500097698589828, -13.456349060370844 ], [ 4.501866361884414, -8.09594017776186, -8.090585921054021 ], [ 4.500086659366622, -9.898795364176463, -9.908360987090866 ], [ 6.298810363372856, -9.898695482260395, -8.159561466638575 ], [ 6.2990004471886145, -8.098935303011576, -9.908360625747632 ], [ 4.501428544442162, -8.09664649908639, -11.713472476006253 ], [ 4.500083120839947, -9.898789965769245, -13.454058721418152 ], [ 6.299060462296259, -9.898882839898116, -11.705564967249874 ], [ 6.298900832965792, -8.09894793189675, -13.455968252576646 ], [ 8.096150787219527, -0.9014777662503359, -8.09163813473129 ], [ 8.098926872691843, -2.701247861837163, -9.908332610876029 ], [ 9.898737720546274, -2.7015394139902624, -8.159924766935815 ], [ 9.898829737482144, -0.9003048269791006, -9.908312756705298 ], [ 8.096820770363328, -0.9012082697141757, -11.713402499249389 ], [ 8.09892085796482, -2.7013253565434683, -13.454623693167152 ], [ 9.898907566478027, -2.7011213980477478, -11.705308149960413 ], [ 9.89883055432179, -0.9003186276480987, -13.453278827194957 ], [ 8.09593083043677, -4.501857973822952, -8.090620997551227 ], [ 8.098930876644564, -6.299025387375448, -9.908342093999075 ], [ 9.898737309910187, -6.298853566930923, -8.15958057420899 ], [ 9.898818500680028, -4.500103851056675, -9.908353410744331 ], [ 8.09664688885753, -4.5014733598433745, -11.713469434618572 ], [ 8.09895137485415, -6.298974160227294, -13.455919775563599 ], [ 9.898915846953736, -6.299093839233667, -11.705566219230425 ], [ 9.89886165540857, -4.50013411669284, -13.453993762881977 ], [ 8.09606064407413, -8.096071098497966, -8.091164725086106 ], [ 8.098915436791582, -9.898797243701107, -9.908332680205364 ], [ 9.898722623931594, -9.898678639422755, -8.160339038990742 ], [ 9.898819994709187, -8.098919588096232, -9.908353042431532 ], [ 8.096745228261211, -8.096744703137599, -11.713469203326271 ], [ 8.098879801089364, -9.898777131853077, -13.453641376910934 ], [ 9.898907180129273, -9.898874122105353, -11.70515767012028 ], [ 9.898851384393641, -8.098877834257179, -13.453685191948614 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ga18 Ni54", "chemical_formula_reduced": "GaNi3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ga", "Ni" ], "elements_ratios": [ 0.25, 0.75 ], "lattice_vectors": [ [ 10.799483203124998, -1.3225552537152635e-15, -1.3225552537152635e-15 ], [ -6.6127762685763175e-16, -10.799483203124998, -8.098315290789564e-32 ], [ 8.282682013190134e-16, -1.3225552537152635e-15, -21.598966406249996 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 72, "species": [ { "attached": null, "chemical_symbols": [ "Ga" ], "concentration": [ 1 ], "mass": null, "name": "Ga", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni" ] }

-117,441.283329

{ "cartesian_site_positions": [ [ 4.999863353930056, 4.9999625238736956, 5.566215621759795 ], [ 5.000136646069944, 5.0000374761263044, 4.433784378240205 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "C1 O1", "chemical_formula_reduced": "CO", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "O" ], "elements_ratios": [ 0.5, 0.5 ], "lattice_vectors": [ [ 10, 0, 0 ], [ 0, 10, 0 ], [ 0, 0, 10 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "O", "C" ] }

-626.487839

{ "cartesian_site_positions": [ [ 0.9000428016180435, -0.901173182138934, -8.12347946377229 ], [ 0.9011601056175668, -2.700397244430028, -9.935152634038472 ], [ 2.7029890860929013, -2.67013543192383, -8.198123361333401 ], [ 2.7027119887009423, -0.9002718717320037, -9.956488265590286 ], [ 0.9002519020726228, -0.9014854797162701, -11.73231326065135 ], [ 0.901157450855848, -2.7064961806135552, -13.463246479686466 ], [ 2.701926307590148, -2.716970432892811, -11.720763893031872 ], [ 2.7014192293952677, -0.9004918334428004, -13.458193690553768 ], [ 0.8901734881917078, -4.482694427411469, -8.125421382868064 ], [ 0.9233296635075725, -6.298261208967833, -9.889530245567 ], [ 2.7020235957300933, -6.297667349291572, -7.934329286463109 ], [ 2.702573772538322, -4.5212914869227285, -9.888725609993834 ], [ 0.9060496342217896, -4.507865304781676, -11.720752806077707 ], [ 0.9057181749089736, -6.299159540966304, -13.468514315594884 ], [ 2.702055402375759, -6.298735602621996, -11.706120028733439 ], [ 2.7012953366735735, -4.505799884059678, -13.469624247262267 ], [ 0.8899251764169374, -8.111395691356302, -8.126862988202495 ], [ 0.9011993104025176, -9.899416204517978, -9.934870921178428 ], [ 2.702988869656522, -9.928157604305982, -8.199194437651945 ], [ 2.7025219002373904, -8.076838926919484, -9.889147252726865 ], [ 0.9061226616568329, -8.091235919525033, -11.720223902661473 ], [ 0.9011818166986986, -9.894160692723792, -13.461361811369425 ], [ 2.701919120372328, -9.883687848775388, -11.720050281452076 ], [ 2.7012889297717826, -8.093354606875529, -13.46802563801093 ], [ 4.506044500226888, -0.901214116401098, -8.12005055021441 ], [ 4.501077821289564, -2.7006316468142155, -9.935233511600945 ], [ 6.295715348009083, -2.705792562397579, -8.178910445652601 ], [ 6.300790287480014, -0.9004801286534971, -9.924265305319913 ], [ 4.503601121558755, -0.901527761999871, -11.73383909992626 ], [ 4.499556281892844, -2.706238761671217, -13.466390615710703 ], [ 6.301128085622112, -2.7002909691937838, -11.724274156915975 ], [ 6.301552229974536, -0.9004115443200532, -13.473886578520927 ], [ 4.517613348122524, -4.483662982746436, -8.122033677101804 ], [ 4.478168067759506, -6.298225776997453, -9.888351179962669 ], [ 6.327221450714582, -6.298285746467238, -8.19555627343396 ], [ 6.299729672599936, -4.500786639141412, -9.934584549615426 ], [ 4.496200865230428, -4.507998066477197, -11.72208342852438 ], [ 4.494951124415913, -6.299237651586335, -13.472087997914619 ], [ 6.283727596984812, -6.299069917499493, -11.721704276285639 ], [ 6.2945555014546075, -4.501485131474868, -13.468449091673651 ], [ 4.517721442765661, -8.110298935234438, -8.12354772537602 ], [ 4.501065307395154, -9.899165089294101, -9.934954750102946 ], [ 6.294966043601896, -9.894084614680253, -8.179733957374564 ], [ 6.299714673289196, -8.097621669188866, -9.934530206174305 ], [ 4.495980112446173, -8.091150046456175, -11.721484405098064 ], [ 4.499584493121665, -9.894357069973163, -13.464453075025542 ], [ 6.301227591954259, -9.900113401551524, -11.723302807490807 ], [ 6.294401662068566, -8.098019939873742, -13.466915597144459 ], [ 8.096430914414102, -0.9012752103851744, -8.113291171962672 ], [ 8.098577079643775, -2.701154624169082, -9.924101172792124 ], [ 9.902373027795207, -2.7062303130279544, -8.180706692104078 ], [ 9.897255842515529, -0.9005079943650431, -9.923772606704347 ], [ 8.096549028773008, -0.9015052216012269, -11.727083385512156 ], [ 8.09910081413506, -2.7001254840444786, -13.472823864770614 ], [ 9.896762053460968, -2.699997655077082, -11.722278364962927 ], [ 9.896959642453476, -0.9005046740144477, -13.469511090236502 ], [ 8.096464159667256, -4.500549336810792, -8.118351006670308 ], [ 8.09873851365125, -6.2986217557164546, -9.953932934396722 ], [ 9.872903895785294, -6.298237963583507, -8.197967695064923 ], [ 9.89831713017828, -4.500546262042329, -9.934348003635645 ], [ 8.09618936988216, -4.501698784751559, -11.733548515966135 ], [ 8.098940543850192, -6.299306850186706, -13.46160041825092 ], [ 9.913186828712055, -6.298989696760211, -11.720101892651241 ], [ 9.903117954308827, -4.501387383441387, -13.46397350957121 ], [ 8.096569414707572, -8.096762244949108, -8.120118879922309 ], [ 8.098567085387135, -9.89909437677568, -9.92374788236866 ], [ 9.903058405553043, -9.893746223925731, -8.181567928783487 ], [ 9.898337317508496, -8.097812228103207, -9.934308064685766 ], [ 8.096306422971429, -8.096880927615151, -11.732866654066875 ], [ 8.099065318038768, -9.900262070570278, -13.47088443536867 ], [ 9.896653552648988, -9.900448814846317, -11.721363332724263 ], [ 9.90326889908901, -8.097971104239619, -13.462529720099994 ], [ 2.680832985118631, -6.306121069768101, -5.0045727330449825 ], [ 2.6915205158377167, -6.302075997540501, -6.155953860025025 ] ], "chemical_formula_anonymous": "ABC18D54", "chemical_formula_descriptive": "Ga18 Ni54 C1 O1", "chemical_formula_reduced": "CGa18Ni54O", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "Ga", "Ni", "O" ], "elements_ratios": [ 0.013513513513513514, 0.24324324324324326, 0.7297297297297297, 0.013513513513513514 ], "lattice_vectors": [ [ 10.799483203124998, -1.3225552537152635e-15, -1.3225552537152635e-15 ], [ -6.6127762685763175e-16, -10.799483203124998, -8.098315290789564e-32 ], [ 8.282682013190134e-16, -1.3225552537152635e-15, -21.598966406249996 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 74, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ga" ], "concentration": [ 1 ], "mass": null, "name": "Ga", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni", "Ga", "Ni", "Ni", "Ni", "O", "C" ] }

-118,069.209126

-1.437958

100-NiGa

DickensElectronic2018

{ "cartesian_site_positions": [ [ 0, 0, 10.000000000000002 ], [ 1.8920387338699998, 1.8920387338699995, 11.89203873387 ], [ 1.8920387338699998, 1.8920387338699998, 10.000000000000002 ], [ 0, 1.8920387338699995, 11.89203873387 ], [ 1.8920387338699998, -1.1585395896483532e-16, 11.89203873387 ], [ 3.7840774677399995, 0, 10.000000000000002 ], [ 5.67611620161, 1.8920387338699995, 11.89203873387 ], [ 5.67611620161, 1.8920387338699998, 10.000000000000002 ], [ 3.7840774677399995, 1.8920387338699995, 11.89203873387 ], [ 5.67611620161, -1.1585395896483532e-16, 11.89203873387 ], [ 0, 3.7840774677399995, 10.000000000000002 ], [ 1.8920387338699998, 5.67611620161, 11.89203873387 ], [ 1.8920387338699998, 5.67611620161, 10.000000000000002 ], [ 0, 5.67611620161, 11.89203873387 ], [ 1.8920387338699998, 3.7840774677399995, 11.89203873387 ], [ 3.7840774677399995, 3.7840774677399995, 10.000000000000002 ], [ 5.67611620161, 5.67611620161, 11.89203873387 ], [ 5.67611620161, 5.67611620161, 10.000000000000002 ], [ 3.7840774677399995, 5.67611620161, 11.89203873387 ], [ 5.67611620161, 3.7840774677399995, 11.89203873387 ], [ 0, -2.3170791792967065e-16, 13.78407746774 ], [ 1.8920387338699998, 1.8920387338699993, 15.676116201610002 ], [ 1.8920387338699998, 1.8920387338699995, 13.78407746774 ], [ 0, 1.8920387338699993, 15.676116201610002 ], [ 1.8920387338699998, -3.47561876894506e-16, 15.676116201610002 ], [ 3.7840774677399995, -2.3170791792967065e-16, 13.78407746774 ], [ 5.67611620161, 1.8920387338699993, 15.676116201610002 ], [ 5.67611620161, 1.8920387338699995, 13.78407746774 ], [ 3.7840774677399995, 1.8920387338699993, 15.676116201610002 ], [ 5.67611620161, -3.47561876894506e-16, 15.676116201610002 ], [ 0, 3.784077467739999, 13.784077467740001 ], [ 1.8920387338699998, 5.67611620161, 15.676116201610002 ], [ 1.8920387338699998, 5.67611620161, 13.784077467740001 ], [ 0, 5.67611620161, 15.676116201610002 ], [ 1.8920387338699998, 3.784077467739999, 15.676116201610002 ], [ 3.7840774677399995, 3.784077467739999, 13.784077467740001 ], [ 5.67611620161, 5.67611620161, 15.676116201610002 ], [ 5.67611620161, 5.67611620161, 13.784077467740001 ], [ 3.7840774677399995, 5.67611620161, 15.676116201610002 ], [ 5.67611620161, 3.784077467739999, 15.676116201610002 ], [ 0.004077166243781796, 0.0041021688722287005, 17.622187682830766 ], [ 1.8920403898623197, 1.8920365078688233, 19.539781854296866 ], [ 1.8920406248280008, 1.8920385706656209, 17.614657611221368 ], [ -0.03489883558835039, 1.8920355765519197, 19.497289495502358 ], [ 1.8920424026506517, -0.034903092128851496, 19.497298956631525 ], [ 3.7799973833351492, 0.0041052820157234295, 17.622187561816286 ], [ 5.676114809930486, 1.892036812170069, 19.417159592666277 ], [ 5.676115067364214, 1.8920331204817582, 17.577896419377755 ], [ 3.818980339809539, 1.892035139797008, 19.49729402934346 ], [ 5.676116550176785, -0.009927391541539675, 19.555075545139623 ], [ 0.004078063826825184, 3.7799745718267217, 17.622190055152227 ], [ 1.8920412985167774, 5.676119795006714, 19.417149077065375 ], [ 1.8920489527604314, 5.676114886683707, 17.57789458994714 ], [ -0.009929854806142547, 5.676115973982304, 19.55505378164995 ], [ 1.8920418011504574, 3.818973145079388, 19.49730069218704 ], [ 3.7799988747102433, 3.7799752687166843, 17.622188678039382 ], [ 5.676117440106551, 5.676114518873821, 19.420918073605957 ], [ 5.6761070007802825, 5.676120680178884, 17.573909108725065 ], [ 3.7940070055165154, 5.6761153941319815, 19.555095423330002 ], [ 5.67611657361677, 3.794004854972746, 19.555054184198273 ], [ 1.8920403463991353, 1.8920409395942037, 21.34053394494649 ] ], "chemical_formula_anonymous": "A12B12C37", "chemical_formula_descriptive": "Ca12 Al12 O37", "chemical_formula_reduced": "Al12Ca12O37", "dimension_types": [ 1, 1, 1 ], "elements": [ "Al", "Ca", "O" ], "elements_ratios": [ 0.19672131147540983, 0.19672131147540983, 0.6065573770491803 ], "lattice_vectors": [ [ 7.56815493548, 0, 0 ], [ 0, 7.56815493548, 0 ], [ 0, 0, 29.460193669349994 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 61, "species": [ { "attached": null, "chemical_symbols": [ "Al" ], "concentration": [ 1 ], "mass": null, "name": "Al", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ca" ], "concentration": [ 1 ], "mass": null, "name": "Ca", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ca", "Al", "O", "O", "O", "Ca", "Al", "O", "O", "O", "Ca", "Al", "O", "O", "O", "Ca", "Al", "O", "O", "O", "Ca", "Al", "O", "O", "O", "Ca", "Al", "O", "O", "O", "Ca", "Al", "O", "O", "O", "Ca", "Al", "O", "O", "O", "Ca", "Al", "O", "O", "O", "Ca", "Al", "O", "O", "O", "Ca", "Al", "O", "O", "O", "Ca", "Al", "O", "O", "O", "O" ] }

-30,112.730947

{ "cartesian_site_positions": [ [ 10, 10, 10.743737462178023 ], [ 10, 10, 9.993428537821977 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H2", "dimension_types": [ 1, 1, 1 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 20, 0, 0 ], [ 0, 20, 0 ], [ 0, 0, 20.737166 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ] }

-31.998199

{ "cartesian_site_positions": [ [ 0, 0, 10.000000000000002 ], [ 1.8920387338699998, 1.8920387338699995, 11.89203873387 ], [ 1.8920387338699998, 1.8920387338699998, 10.000000000000002 ], [ 0, 1.8920387338699995, 11.89203873387 ], [ 1.8920387338699998, -1.1585395896483532e-16, 11.89203873387 ], [ 3.7840774677399995, 0, 10.000000000000002 ], [ 5.67611620161, 1.8920387338699995, 11.89203873387 ], [ 5.67611620161, 1.8920387338699998, 10.000000000000002 ], [ 3.7840774677399995, 1.8920387338699995, 11.89203873387 ], [ 5.67611620161, -1.1585395896483532e-16, 11.89203873387 ], [ 0, 3.7840774677399995, 10.000000000000002 ], [ 1.8920387338699998, 5.67611620161, 11.89203873387 ], [ 1.8920387338699998, 5.67611620161, 10.000000000000002 ], [ 0, 5.67611620161, 11.89203873387 ], [ 1.8920387338699998, 3.7840774677399995, 11.89203873387 ], [ 3.7840774677399995, 3.7840774677399995, 10.000000000000002 ], [ 5.67611620161, 5.67611620161, 11.89203873387 ], [ 5.67611620161, 5.67611620161, 10.000000000000002 ], [ 3.7840774677399995, 5.67611620161, 11.89203873387 ], [ 5.67611620161, 3.7840774677399995, 11.89203873387 ], [ 0, -2.3170791792967065e-16, 13.78407746774 ], [ 1.8920387338699998, 1.8920387338699993, 15.676116201610002 ], [ 1.8920387338699998, 1.8920387338699995, 13.78407746774 ], [ 0, 1.8920387338699993, 15.676116201610002 ], [ 1.8920387338699998, -3.47561876894506e-16, 15.676116201610002 ], [ 3.7840774677399995, -2.3170791792967065e-16, 13.78407746774 ], [ 5.67611620161, 1.8920387338699993, 15.676116201610002 ], [ 5.67611620161, 1.8920387338699995, 13.78407746774 ], [ 3.7840774677399995, 1.8920387338699993, 15.676116201610002 ], [ 5.67611620161, -3.47561876894506e-16, 15.676116201610002 ], [ 0, 3.784077467739999, 13.784077467740001 ], [ 1.8920387338699998, 5.67611620161, 15.676116201610002 ], [ 1.8920387338699998, 5.67611620161, 13.784077467740001 ], [ 0, 5.67611620161, 15.676116201610002 ], [ 1.8920387338699998, 3.784077467739999, 15.676116201610002 ], [ 3.7840774677399995, 3.784077467739999, 13.784077467740001 ], [ 5.67611620161, 5.67611620161, 15.676116201610002 ], [ 5.67611620161, 5.67611620161, 13.784077467740001 ], [ 3.7840774677399995, 5.67611620161, 15.676116201610002 ], [ 5.67611620161, 3.784077467739999, 15.676116201610002 ], [ 0.017392780012113973, 0.024189680682085022, 17.649158993351882 ], [ 1.8930860791664144, 1.8895893105178108, 19.632557549077955 ], [ 1.8848110640284643, 1.907077527026187, 17.617654051877597 ], [ -0.050047568784838944, 1.8911449050506586, 19.46791488516429 ], [ 1.892133709756255, -0.031004571079288754, 19.464701538872305 ], [ 3.7632775120717046, 0.02001114617139445, 17.637235580949227 ], [ 5.662090465408346, 1.8917105691335272, 19.391455703298334 ], [ 5.672398598677315, 1.9007170459223364, 17.560220396620984 ], [ 3.8137277589042506, 1.894306136405336, 19.459372988607868 ], [ 5.670884782576704, -0.006976570177500158, 19.548357136619245 ], [ 0.01682739201264874, 3.7639994880456333, 17.634338170289663 ], [ 1.8915294764166408, 5.683633652264142, 19.40850182847592 ], [ 1.883816717621488, 5.666572238933782, 17.57073420911957 ], [ -0.0069702959783785635, 5.677569355694549, 19.598599283959143 ], [ 1.8843069398183343, 3.826389899516058, 19.507119409111716 ], [ 3.7605652038451485, 3.763325101228638, 17.64935547720932 ], [ 5.676997346744538, 5.6738565308899265, 19.4202465931094 ], [ 5.689306132167831, 5.664063002645109, 17.580307512635663 ], [ 3.7922702943210265, 5.677027502312238, 19.56383522896327 ], [ 5.671833740162217, 3.7875747692334514, 19.58891938023739 ], [ 1.893754712112785, 1.8844492589142847, 21.46350411618781 ], [ 1.1380500238965676, 2.339438196263753, 21.891077368838655 ] ], "chemical_formula_anonymous": "AB12C12D37", "chemical_formula_descriptive": "Ca12 Al12 H1 O37", "chemical_formula_reduced": "Al12Ca12HO37", "dimension_types": [ 1, 1, 1 ], "elements": [ "Al", "Ca", "H", "O" ], "elements_ratios": [ 0.1935483870967742, 0.1935483870967742, 0.016129032258064516, 0.5967741935483871 ], "lattice_vectors": [ [ 7.56815493548, 0, 0 ], [ 0, 7.56815493548, 0 ], [ 0, 0, 29.460193669349994 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 62, "species": [ { "attached": null, "chemical_symbols": [ "Al" ], "concentration": [ 1 ], "mass": null, "name": "Al", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ca" ], "concentration": [ 1 ], "mass": null, "name": "Ca", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ca", "Al", "O", "O", "O", "Ca", "Al", "O", "O", "O", "Ca", "Al", "O", "O", "O", "Ca", "Al", "O", "O", "O", "Ca", "Al", "O", "O", "O", "Ca", "Al", "O", "O", "O", "Ca", "Al", "O", "O", "O", "Ca", "Al", "O", "O", "O", "Ca", "Al", "O", "O", "O", "Ca", "Al", "O", "O", "O", "Ca", "Al", "O", "O", "O", "Ca", "Al", "O", "O", "O", "O", "H" ] }

-30,131.774811

-3.044764

001

DickensElectronic2018

{ "cartesian_site_positions": [ [ 0, 0, 10 ], [ 2.01836899193, 2.01836899193, 12.01836899193 ], [ 2.01836899193, 2.01836899193, 10 ], [ 0, 2.01836899193, 12.01836899193 ], [ 2.01836899193, -1.2358945627326723e-16, 12.01836899193 ], [ 4.03673798386, 0, 10 ], [ 6.05510697579, 2.01836899193, 12.01836899193 ], [ 6.05510697579, 2.01836899193, 10 ], [ 4.03673798386, 2.01836899193, 12.01836899193 ], [ 6.05510697579, -1.2358945627326723e-16, 12.01836899193 ], [ 0, 4.03673798386, 10 ], [ 2.01836899193, 6.05510697579, 12.01836899193 ], [ 2.01836899193, 6.05510697579, 10 ], [ 0, 6.05510697579, 12.01836899193 ], [ 2.01836899193, 4.03673798386, 12.01836899193 ], [ 4.03673798386, 4.03673798386, 10 ], [ 6.05510697579, 6.05510697579, 12.01836899193 ], [ 6.05510697579, 6.05510697579, 10 ], [ 4.03673798386, 6.05510697579, 12.01836899193 ], [ 6.05510697579, 4.03673798386, 12.01836899193 ], [ 0, -2.4717891254653446e-16, 14.036737983859998 ], [ 2.01836899193, 2.0183689919299996, 16.05510697579 ], [ 2.01836899193, 2.0183689919299996, 14.036737983859998 ], [ 0, 2.0183689919299996, 16.05510697579 ], [ 2.01836899193, -3.7076836881980167e-16, 16.05510697579 ], [ 4.03673798386, -2.4717891254653446e-16, 14.036737983859998 ], [ 6.05510697579, 2.0183689919299996, 16.05510697579 ], [ 6.05510697579, 2.0183689919299996, 14.036737983859998 ], [ 4.03673798386, 2.0183689919299996, 16.05510697579 ], [ 6.05510697579, -3.7076836881980167e-16, 16.05510697579 ], [ 0, 4.03673798386, 14.036737983859998 ], [ 2.01836899193, 6.05510697579, 16.05510697579 ], [ 2.01836899193, 6.05510697579, 14.036737983859998 ], [ 0, 6.05510697579, 16.05510697579 ], [ 2.01836899193, 4.03673798386, 16.05510697579 ], [ 4.03673798386, 4.03673798386, 14.036737983859998 ], [ 6.05510697579, 6.05510697579, 16.05510697579 ], [ 6.05510697579, 6.05510697579, 14.036737983859998 ], [ 4.03673798386, 6.05510697579, 16.05510697579 ], [ 6.05510697579, 4.03673798386, 16.05510697579 ], [ 0.14307453704491202, 0.14306652415305823, 18.453738729758964 ], [ 2.0182702375312056, 2.0183409260433978, 20.498419220949042 ], [ 2.0184493762600235, 2.0183950890931865, 18.085953657204414 ], [ -0.004228804586962643, 2.01849865402122, 20.03856036379653 ], [ 2.0183244011479005, -0.0041754184873929595, 20.038682347803096 ], [ 3.8936719623238223, 0.14310960832048233, 18.453752318629697 ], [ 6.05507489639007, 2.018376685976035, 19.9839650902799 ], [ 6.054952665738243, 2.018398292062618, 18.085509166214436 ], [ 4.040917221221572, 2.018308930087169, 20.038910759047102 ], [ 6.055209020846271, 0.0001753877290119315, 20.003240257695943 ], [ 0.14311793204568743, 3.8937167142055946, 18.453741466415146 ], [ 2.0183659625825463, 6.055098373732724, 19.98392835696198 ], [ 2.018439186385443, 6.0550510728122156, 18.08551068337492 ], [ 0.000013430494162164353, 6.055017551135672, 20.003249373538118 ], [ 2.0185058217246263, 4.040906670532977, 20.03881385166197 ], [ 3.8936813938460957, 3.8936417476614777, 18.453768871775388 ], [ 6.055122147024339, 6.05512069235073, 19.927806841239352 ], [ 6.055152257902182, 6.0551154549813395, 18.042217289205965 ], [ 4.036762091658817, 6.055224554035925, 20.003277599590266 ], [ 6.054993786902021, 4.03658597570664, 20.003254109747818 ], [ 2.0173622953483874, 2.01797951582418, 22.240168498783664 ] ], "chemical_formula_anonymous": "A12B12C37", "chemical_formula_descriptive": "Ca12 Ta12 O37", "chemical_formula_reduced": "Ca12O37Ta12", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ca", "O", "Ta" ], "elements_ratios": [ 0.19672131147540983, 0.6065573770491803, 0.19672131147540983 ], "lattice_vectors": [ [ 8.07347596772, 0, 0 ], [ 0, 8.07347596772, 0 ], [ 0, 0, 30.09184495965 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 61, "species": [ { "attached": null, "chemical_symbols": [ "Ca" ], "concentration": [ 1 ], "mass": null, "name": "Ca", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ta" ], "concentration": [ 1 ], "mass": null, "name": "Ta", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ca", "Ta", "O", "O", "O", "Ca", "Ta", "O", "O", "O", "Ca", "Ta", "O", "O", "O", "Ca", "Ta", "O", "O", "O", "Ca", "Ta", "O", "O", "O", "Ca", "Ta", "O", "O", "O", "Ca", "Ta", "O", "O", "O", "Ca", "Ta", "O", "O", "O", "Ca", "Ta", "O", "O", "O", "Ca", "Ta", "O", "O", "O", "Ca", "Ta", "O", "O", "O", "Ca", "Ta", "O", "O", "O", "O" ] }

-54,261.127812

{ "cartesian_site_positions": [ [ 10, 10, 10.743737462178023 ], [ 10, 10, 9.993428537821977 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H2", "dimension_types": [ 1, 1, 1 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 20, 0, 0 ], [ 0, 20, 0 ], [ 0, 0, 20.737166 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ] }

-31.998199

{ "cartesian_site_positions": [ [ 0, 0, 10 ], [ 2.01836899193, 2.01836899193, 12.01836899193 ], [ 2.01836899193, 2.01836899193, 10 ], [ 0, 2.01836899193, 12.01836899193 ], [ 2.01836899193, -1.2358945627326723e-16, 12.01836899193 ], [ 4.03673798386, 0, 10 ], [ 6.05510697579, 2.01836899193, 12.01836899193 ], [ 6.05510697579, 2.01836899193, 10 ], [ 4.03673798386, 2.01836899193, 12.01836899193 ], [ 6.05510697579, -1.2358945627326723e-16, 12.01836899193 ], [ 0, 4.03673798386, 10 ], [ 2.01836899193, 6.05510697579, 12.01836899193 ], [ 2.01836899193, 6.05510697579, 10 ], [ 0, 6.05510697579, 12.01836899193 ], [ 2.01836899193, 4.03673798386, 12.01836899193 ], [ 4.03673798386, 4.03673798386, 10 ], [ 6.05510697579, 6.05510697579, 12.01836899193 ], [ 6.05510697579, 6.05510697579, 10 ], [ 4.03673798386, 6.05510697579, 12.01836899193 ], [ 6.05510697579, 4.03673798386, 12.01836899193 ], [ 0, -2.4717891254653446e-16, 14.036737983859998 ], [ 2.01836899193, 2.0183689919299996, 16.05510697579 ], [ 2.01836899193, 2.0183689919299996, 14.036737983859998 ], [ 0, 2.0183689919299996, 16.05510697579 ], [ 2.01836899193, -3.7076836881980167e-16, 16.05510697579 ], [ 4.03673798386, -2.4717891254653446e-16, 14.036737983859998 ], [ 6.05510697579, 2.0183689919299996, 16.05510697579 ], [ 6.05510697579, 2.0183689919299996, 14.036737983859998 ], [ 4.03673798386, 2.0183689919299996, 16.05510697579 ], [ 6.05510697579, -3.7076836881980167e-16, 16.05510697579 ], [ 0, 4.03673798386, 14.036737983859998 ], [ 2.01836899193, 6.05510697579, 16.05510697579 ], [ 2.01836899193, 6.05510697579, 14.036737983859998 ], [ 0, 6.05510697579, 16.05510697579 ], [ 2.01836899193, 4.03673798386, 16.05510697579 ], [ 4.03673798386, 4.03673798386, 14.036737983859998 ], [ 6.05510697579, 6.05510697579, 16.05510697579 ], [ 6.05510697579, 6.05510697579, 14.036737983859998 ], [ 4.03673798386, 6.05510697579, 16.05510697579 ], [ 6.05510697579, 4.03673798386, 16.05510697579 ], [ 0.057517866434054814, 0.06431928683965817, 18.455630873639034 ], [ 2.0153430835531982, 2.014507633554772, 20.214014323634242 ], [ 2.0405018270480086, 1.9959173929589011, 18.108778912484567 ], [ -0.0019385574393572945, 2.0569810510452773, 20.026061072827815 ], [ 1.9776106926073143, -0.007117942968359779, 20.024904777052832 ], [ 3.947820772453392, 0.05405158468199206, 18.440233116205494 ], [ 6.045399725500892, 2.0115477958100434, 19.987499669349717 ], [ 6.090131814104593, 2.0447293852987487, 18.070331834126453 ], [ 4.042604755578227, 1.9718271027406975, 20.03946171135665 ], [ 6.094871174221698, 0.0012662948873787122, 20.016287303862093 ], [ 0.0682004296828915, 3.951059744519635, 18.4554880434702 ], [ 2.0202835587554677, 6.054415543980939, 19.973238731624985 ], [ 2.014321682807859, 6.076456439833164, 18.06694997745184 ], [ -0.002026391610747841, 6.010982306587514, 20.007150493208588 ], [ 2.05892822444461, 4.039683204143002, 19.97569000625946 ], [ 3.984147437917242, 3.9521726627265905, 18.443081351102094 ], [ 6.052435165680348, 6.051099214569474, 19.96682527713503 ], [ 6.034861404795771, 6.082185844333777, 18.05662824940515 ], [ 4.0344221731418495, 6.09376142131828, 20.01563253284442 ], [ 6.011309665457938, 4.038240492329371, 20.01150358942661 ], [ 1.9819992931638015, 2.057154982339187, 22.16608442671466 ], [ 1.253938716659858, 2.3714077270336866, 22.736021380558356 ] ], "chemical_formula_anonymous": "AB12C12D37", "chemical_formula_descriptive": "Ca12 Ta12 H1 O37", "chemical_formula_reduced": "Ca12HO37Ta12", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ca", "H", "O", "Ta" ], "elements_ratios": [ 0.1935483870967742, 0.016129032258064516, 0.5967741935483871, 0.1935483870967742 ], "lattice_vectors": [ [ 8.07347596772, 0, 0 ], [ 0, 8.07347596772, 0 ], [ 0, 0, 30.09184495965 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 62, "species": [ { "attached": null, "chemical_symbols": [ "Ca" ], "concentration": [ 1 ], "mass": null, "name": "Ca", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ta" ], "concentration": [ 1 ], "mass": null, "name": "Ta", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ca", "Ta", "O", "O", "O", "Ca", "Ta", "O", "O", "O", "Ca", "Ta", "O", "O", "O", "Ca", "Ta", "O", "O", "O", "Ca", "Ta", "O", "O", "O", "Ca", "Ta", "O", "O", "O", "Ca", "Ta", "O", "O", "O", "Ca", "Ta", "O", "O", "O", "Ca", "Ta", "O", "O", "O", "Ca", "Ta", "O", "O", "O", "Ca", "Ta", "O", "O", "O", "Ca", "Ta", "O", "O", "O", "O", "H" ] }

-54,276.417836

0.709076

001

DickensElectronic2018

{ "cartesian_site_positions": [ [ 0, 0, 10 ], [ 1.9050710709949998, 1.9050710709949996, 11.905071070995 ], [ 1.9050710709949998, 1.9050710709949998, 10 ], [ 0, 1.9050710709949996, 11.905071070995 ], [ 1.9050710709949998, -1.1665195946211236e-16, 11.905071070995 ], [ 3.8101421419899997, 0, 10 ], [ 5.715213212985001, 1.9050710709949996, 11.905071070995 ], [ 5.715213212985001, 1.9050710709949998, 10 ], [ 3.8101421419899997, 1.9050710709949996, 11.905071070995 ], [ 5.715213212985001, -1.1665195946211236e-16, 11.905071070995 ], [ 0, 3.8101421419899997, 10 ], [ 1.9050710709949998, 5.715213212985, 11.905071070995 ], [ 1.9050710709949998, 5.715213212985001, 10 ], [ 0, 5.715213212985, 11.905071070995 ], [ 1.9050710709949998, 3.8101421419899997, 11.905071070995 ], [ 3.8101421419899997, 3.8101421419899997, 10 ], [ 5.715213212985001, 5.715213212985, 11.905071070995 ], [ 5.715213212985001, 5.715213212985001, 10 ], [ 3.8101421419899997, 5.715213212985, 11.905071070995 ], [ 5.715213212985001, 3.8101421419899997, 11.905071070995 ], [ 0, -2.333039189242247e-16, 13.81014214199 ], [ 1.9050710709949998, 1.9050710709949994, 15.715213212984999 ], [ 1.9050710709949998, 1.9050710709949996, 13.81014214199 ], [ 0, 1.9050710709949994, 15.715213212984999 ], [ 1.9050710709949998, -3.4995587838633707e-16, 15.715213212984999 ], [ 3.8101421419899997, -2.333039189242247e-16, 13.81014214199 ], [ 5.715213212985001, 1.9050710709949994, 15.715213212984999 ], [ 5.715213212985001, 1.9050710709949996, 13.81014214199 ], [ 3.8101421419899997, 1.9050710709949994, 15.715213212984999 ], [ 5.715213212985001, -3.4995587838633707e-16, 15.715213212984999 ], [ 0, 3.8101421419899992, 13.810142141990001 ], [ 1.9050710709949998, 5.715213212985, 15.715213212984999 ], [ 1.9050710709949998, 5.715213212985001, 13.810142141990001 ], [ 0, 5.715213212985, 15.715213212984999 ], [ 1.9050710709949998, 3.8101421419899992, 15.715213212984999 ], [ 3.8101421419899997, 3.8101421419899992, 13.810142141990001 ], [ 5.715213212985001, 5.715213212985, 15.715213212984999 ], [ 5.715213212985001, 5.715213212985001, 13.810142141990001 ], [ 3.8101421419899997, 5.715213212985, 15.715213212984999 ], [ 5.715213212985001, 3.8101421419899992, 15.715213212984999 ], [ 0.07706912576925341, 0.11771502679241581, 17.618683061089 ], [ 1.5928449427416056, 1.8651308313594097, 19.93862173261792 ], [ 1.8636932448152677, 1.9682863356241707, 17.568939387501725 ], [ -0.1864922679978776, 1.5031405961220738, 19.77159696430772 ], [ 2.0233883018671803, 0.030127304401174435, 19.187936761113964 ], [ 3.801697417337833, 0.2460024560337745, 17.57787121749785 ], [ 5.790654765996623, 2.2561375645794652, 19.51809128830461 ], [ 6.114780610293547, 1.9760727554994655, 17.64274034779144 ], [ 4.1052360968620025, 2.106164966416595, 19.18676390470825 ], [ 5.643561465975146, -0.39444286923584976, 19.078890798014534 ], [ 0.10656483715633715, 3.7715890769701548, 17.435286307399263 ], [ 2.0060300208496753, 5.828829573381014, 19.557586285952656 ], [ 1.8745708571821773, 5.459274162922465, 17.690499017065505 ], [ 0.41478186389086763, 5.705102476088431, 20.11913740227854 ], [ 1.4666554548854636, 3.5815606861675113, 19.55411558041878 ], [ 3.642198831242091, 3.772763176938172, 17.460631240600133 ], [ 5.479264162089999, 5.542042310328157, 19.4583061376617 ], [ 5.674707030201815, 5.099907115805038, 17.66792603554746 ], [ 3.7144919850761156, 5.40485539856881, 19.850982132864843 ], [ 6.003271765874855, 3.9085091495061897, 20.097452279504203 ], [ 2.2444717482065397, 1.673990269711878, 21.432331357391647 ] ], "chemical_formula_anonymous": "A12B12C37", "chemical_formula_descriptive": "Ca12 Ni12 O37", "chemical_formula_reduced": "Ca12Ni12O37", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ca", "Ni", "O" ], "elements_ratios": [ 0.19672131147540983, 0.19672131147540983, 0.6065573770491803 ], "lattice_vectors": [ [ 7.62028428398, 0, 0 ], [ 0, 7.62028428398, 0 ], [ 0, 0, 29.525355354975 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 61, "species": [ { "attached": null, "chemical_symbols": [ "Ca" ], "concentration": [ 1 ], "mass": null, "name": "Ca", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ca", "Ni", "O", "O", "O", "Ca", "Ni", "O", "O", "O", "Ca", "Ni", "O", "O", "O", "Ca", "Ni", "O", "O", "O", "Ca", "Ni", "O", "O", "O", "Ca", "Ni", "O", "O", "O", "Ca", "Ni", "O", "O", "O", "Ca", "Ni", "O", "O", "O", "Ca", "Ni", "O", "O", "O", "Ca", "Ni", "O", "O", "O", "Ca", "Ni", "O", "O", "O", "Ca", "Ni", "O", "O", "O", "O" ] }

-45,585.169289

{ "cartesian_site_positions": [ [ 10, 10, 10.743737462178023 ], [ 10, 10, 9.993428537821977 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H2", "dimension_types": [ 1, 1, 1 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 20, 0, 0 ], [ 0, 20, 0 ], [ 0, 0, 20.737166 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ] }

-31.998199

{ "cartesian_site_positions": [ [ 0, 0, 10 ], [ 1.9050710709949998, 1.9050710709949996, 11.905071070995 ], [ 1.9050710709949998, 1.9050710709949998, 10 ], [ 0, 1.9050710709949996, 11.905071070995 ], [ 1.9050710709949998, -1.1665195946211236e-16, 11.905071070995 ], [ 3.8101421419899997, 0, 10 ], [ 5.715213212985001, 1.9050710709949996, 11.905071070995 ], [ 5.715213212985001, 1.9050710709949998, 10 ], [ 3.8101421419899997, 1.9050710709949996, 11.905071070995 ], [ 5.715213212985001, -1.1665195946211236e-16, 11.905071070995 ], [ 0, 3.8101421419899997, 10 ], [ 1.9050710709949998, 5.715213212985, 11.905071070995 ], [ 1.9050710709949998, 5.715213212985001, 10 ], [ 0, 5.715213212985, 11.905071070995 ], [ 1.9050710709949998, 3.8101421419899997, 11.905071070995 ], [ 3.8101421419899997, 3.8101421419899997, 10 ], [ 5.715213212985001, 5.715213212985, 11.905071070995 ], [ 5.715213212985001, 5.715213212985001, 10 ], [ 3.8101421419899997, 5.715213212985, 11.905071070995 ], [ 5.715213212985001, 3.8101421419899997, 11.905071070995 ], [ 0, -2.333039189242247e-16, 13.81014214199 ], [ 1.9050710709949998, 1.9050710709949994, 15.715213212984999 ], [ 1.9050710709949998, 1.9050710709949996, 13.81014214199 ], [ 0, 1.9050710709949994, 15.715213212984999 ], [ 1.9050710709949998, -3.4995587838633707e-16, 15.715213212984999 ], [ 3.8101421419899997, -2.333039189242247e-16, 13.81014214199 ], [ 5.715213212985001, 1.9050710709949994, 15.715213212984999 ], [ 5.715213212985001, 1.9050710709949996, 13.81014214199 ], [ 3.8101421419899997, 1.9050710709949994, 15.715213212984999 ], [ 5.715213212985001, -3.4995587838633707e-16, 15.715213212984999 ], [ 0, 3.8101421419899992, 13.810142141990001 ], [ 1.9050710709949998, 5.715213212985, 15.715213212984999 ], [ 1.9050710709949998, 5.715213212985001, 13.810142141990001 ], [ 0, 5.715213212985, 15.715213212984999 ], [ 1.9050710709949998, 3.8101421419899992, 15.715213212984999 ], [ 3.8101421419899997, 3.8101421419899992, 13.810142141990001 ], [ 5.715213212985001, 5.715213212985, 15.715213212984999 ], [ 5.715213212985001, 5.715213212985001, 13.810142141990001 ], [ 3.8101421419899997, 5.715213212985, 15.715213212984999 ], [ 5.715213212985001, 3.8101421419899992, 15.715213212984999 ], [ 0.026636190183302082, 0.20994005507062372, 17.72114954157 ], [ 1.9678654394830317, 1.9012485120258946, 19.664736690356975 ], [ 1.763680980803954, 2.0512244356150013, 17.619857006041258 ], [ -0.10196625238123845, 1.6258611780739416, 19.83534771377023 ], [ 2.0047886936009744, 0.009198750894954907, 19.099849353527404 ], [ 3.790882728777386, 0.08807041552340851, 17.52806063553696 ], [ 5.7848458694115195, 2.2072896919765204, 19.5559283263665 ], [ 6.072587815759444, 2.0599273233451423, 17.68982198106157 ], [ 3.9658469703354933, 1.9650391846058908, 19.176971028072177 ], [ 5.678867438049365, -0.3634756404309049, 19.1153256043134 ], [ 0.12818039035422027, 3.854277631323219, 17.52203497752677 ], [ 2.0265205538427304, 5.784101682573266, 19.52449443292289 ], [ 2.1537987821139555, 5.47547761003197, 17.639759631534275 ], [ 0.32091105304558043, 5.608728155881743, 19.74727037787014 ], [ 1.6400032550060482, 3.7002071729154746, 19.47873421364094 ], [ 3.7316645644000004, 3.6830514494009767, 17.421128256523776 ], [ 5.4432831364733385, 5.562632349700515, 19.491794892334998 ], [ 5.638154236624847, 5.137798312414613, 17.690804612199067 ], [ 3.7165957371678093, 5.568891454649495, 20.024052323164508 ], [ 5.854507928666664, 3.888405610085696, 20.11786768064657 ], [ 2.203675555420302, 1.7555250042634842, 21.446239131648344 ], [ 1.306659368767206, 1.887464838512297, 21.84231515542041 ] ], "chemical_formula_anonymous": "AB12C12D37", "chemical_formula_descriptive": "Ca12 Ni12 H1 O37", "chemical_formula_reduced": "Ca12HNi12O37", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ca", "H", "Ni", "O" ], "elements_ratios": [ 0.1935483870967742, 0.016129032258064516, 0.1935483870967742, 0.5967741935483871 ], "lattice_vectors": [ [ 7.62028428398, 0, 0 ], [ 0, 7.62028428398, 0 ], [ 0, 0, 29.525355354975 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 62, "species": [ { "attached": null, "chemical_symbols": [ "Ca" ], "concentration": [ 1 ], "mass": null, "name": "Ca", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ca", "Ni", "O", "O", "O", "Ca", "Ni", "O", "O", "O", "Ca", "Ni", "O", "O", "O", "Ca", "Ni", "O", "O", "O", "Ca", "Ni", "O", "O", "O", "Ca", "Ni", "O", "O", "O", "Ca", "Ni", "O", "O", "O", "Ca", "Ni", "O", "O", "O", "Ca", "Ni", "O", "O", "O", "Ca", "Ni", "O", "O", "O", "Ca", "Ni", "O", "O", "O", "Ca", "Ni", "O", "O", "O", "O", "H" ] }

-45,603.53041

-2.362022

001

DickensElectronic2018

{ "cartesian_site_positions": [ [ 0, 0, 10 ], [ 1.984966629975, 1.9849666299749997, 11.984966629975 ], [ 1.984966629975, 1.984966629975, 10 ], [ 0, 1.9849666299749997, 11.984966629975 ], [ 1.984966629975, -1.215441514906596e-16, 11.984966629975 ], [ 3.96993325995, 0, 10 ], [ 5.954899889925, 1.9849666299749997, 11.984966629975 ], [ 5.954899889925, 1.984966629975, 10 ], [ 3.96993325995, 1.9849666299749997, 11.984966629975 ], [ 5.954899889925, -1.215441514906596e-16, 11.984966629975 ], [ 0, 3.96993325995, 10 ], [ 1.984966629975, 5.954899889925, 11.984966629975 ], [ 1.984966629975, 5.954899889925, 10 ], [ 0, 5.954899889925, 11.984966629975 ], [ 1.984966629975, 3.96993325995, 11.984966629975 ], [ 3.96993325995, 3.96993325995, 10 ], [ 5.954899889925, 5.954899889925, 11.984966629975 ], [ 5.954899889925, 5.954899889925, 10 ], [ 3.96993325995, 5.954899889925, 11.984966629975 ], [ 5.954899889925, 3.96993325995, 11.984966629975 ], [ 0, -2.430883029813192e-16, 13.96993325995 ], [ 1.984966629975, 1.9849666299749995, 15.954899889925 ], [ 1.984966629975, 1.9849666299749997, 13.96993325995 ], [ 0, 1.9849666299749995, 15.954899889925 ], [ 1.984966629975, -3.6463245447197883e-16, 15.954899889925 ], [ 3.96993325995, -2.430883029813192e-16, 13.96993325995 ], [ 5.954899889925, 1.9849666299749995, 15.954899889925 ], [ 5.954899889925, 1.9849666299749997, 13.96993325995 ], [ 3.96993325995, 1.9849666299749995, 15.954899889925 ], [ 5.954899889925, -3.6463245447197883e-16, 15.954899889925 ], [ 0, 3.9699332599499995, 13.96993325995 ], [ 1.984966629975, 5.954899889925, 15.954899889925 ], [ 1.984966629975, 5.954899889925, 13.96993325995 ], [ 0, 5.954899889925, 15.954899889925 ], [ 1.984966629975, 3.9699332599499995, 15.954899889925 ], [ 3.96993325995, 3.9699332599499995, 13.96993325995 ], [ 5.954899889925, 5.954899889925, 15.954899889925 ], [ 5.954899889925, 5.954899889925, 13.96993325995 ], [ 3.96993325995, 5.954899889925, 15.954899889925 ], [ 5.954899889925, 3.9699332599499995, 15.954899889925 ], [ 0.10332055631450072, 0.10332602542640441, 18.09714807799893 ], [ 1.9917180024112482, 1.9917237792218438, 20.469018459233446 ], [ 1.9967809207501015, 1.9967823577258434, 17.83609800123934 ], [ -0.06307215118380449, 1.9823224211312835, 19.972846140983343 ], [ 1.9823160544427476, -0.06306936934108363, 19.972846999597326 ], [ 3.9169512162873064, 0.10163392007967109, 18.092683251390056 ], [ 5.955802243736719, 2.090739853433107, 19.84485669706388 ], [ 5.941192431594987, 2.000899681942767, 17.969936002671545 ], [ 4.023238815599493, 1.9798484503339149, 19.981908502166835 ], [ 5.93759874756243, -0.0490418368126635, 19.90502970109401 ], [ 0.10163013278116763, 3.9169543705283374, 18.092684584012762 ], [ 2.0907314007031395, 5.955817716064183, 19.84485772183442 ], [ 2.0008708619824946, 5.941190638361388, 17.9699363704985 ], [ -0.04905702997041009, 5.937615563303493, 19.905015908902282 ], [ 1.9798553697316288, 4.023219183729221, 19.981897073598933 ], [ 3.894716479892748, 3.894801589530688, 18.074621506018325 ], [ 6.039969976676772, 6.039978537242814, 19.782814431375517 ], [ 5.936845422497317, 5.936864663373282, 17.951146877065927 ], [ 3.9476662335643966, 5.935129556723883, 19.933499738714808 ], [ 5.935113694846265, 3.947693655498926, 19.933517712171245 ], [ 2.005277558613933, 2.0052776404850063, 22.1262633360636 ] ], "chemical_formula_anonymous": "A12B12C37", "chemical_formula_descriptive": "Sr12 Ti12 O37", "chemical_formula_reduced": "O37Sr12Ti12", "dimension_types": [ 1, 1, 1 ], "elements": [ "O", "Sr", "Ti" ], "elements_ratios": [ 0.6065573770491803, 0.19672131147540983, 0.19672131147540983 ], "lattice_vectors": [ [ 7.9398665199, 0, 0 ], [ 0, 7.9398665199, 0 ], [ 0, 0, 29.924833149875 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 61, "species": [ { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sr" ], "concentration": [ 1 ], "mass": null, "name": "Sr", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ti" ], "concentration": [ 1 ], "mass": null, "name": "Ti", "nattached": null, "original_name": null } ], "species_at_sites": [ "Sr", "Ti", "O", "O", "O", "Sr", "Ti", "O", "O", "O", "Sr", "Ti", "O", "O", "O", "Sr", "Ti", "O", "O", "O", "Sr", "Ti", "O", "O", "O", "Sr", "Ti", "O", "O", "O", "Sr", "Ti", "O", "O", "O", "Sr", "Ti", "O", "O", "O", "Sr", "Ti", "O", "O", "O", "Sr", "Ti", "O", "O", "O", "Sr", "Ti", "O", "O", "O", "Sr", "Ti", "O", "O", "O", "O" ] }

-46,150.853918

{ "cartesian_site_positions": [ [ 10, 10, 10.743737462178023 ], [ 10, 10, 9.993428537821977 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H2", "dimension_types": [ 1, 1, 1 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 20, 0, 0 ], [ 0, 20, 0 ], [ 0, 0, 20.737166 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ] }

-31.998199

{ "cartesian_site_positions": [ [ 0, 0, 10 ], [ 1.984966629975, 1.9849666299749997, 11.984966629975 ], [ 1.984966629975, 1.984966629975, 10 ], [ 0, 1.9849666299749997, 11.984966629975 ], [ 1.984966629975, -1.215441514906596e-16, 11.984966629975 ], [ 3.96993325995, 0, 10 ], [ 5.954899889925, 1.9849666299749997, 11.984966629975 ], [ 5.954899889925, 1.984966629975, 10 ], [ 3.96993325995, 1.9849666299749997, 11.984966629975 ], [ 5.954899889925, -1.215441514906596e-16, 11.984966629975 ], [ 0, 3.96993325995, 10 ], [ 1.984966629975, 5.954899889925, 11.984966629975 ], [ 1.984966629975, 5.954899889925, 10 ], [ 0, 5.954899889925, 11.984966629975 ], [ 1.984966629975, 3.96993325995, 11.984966629975 ], [ 3.96993325995, 3.96993325995, 10 ], [ 5.954899889925, 5.954899889925, 11.984966629975 ], [ 5.954899889925, 5.954899889925, 10 ], [ 3.96993325995, 5.954899889925, 11.984966629975 ], [ 5.954899889925, 3.96993325995, 11.984966629975 ], [ 0, -2.430883029813192e-16, 13.96993325995 ], [ 1.984966629975, 1.9849666299749995, 15.954899889925 ], [ 1.984966629975, 1.9849666299749997, 13.96993325995 ], [ 0, 1.9849666299749995, 15.954899889925 ], [ 1.984966629975, -3.6463245447197883e-16, 15.954899889925 ], [ 3.96993325995, -2.430883029813192e-16, 13.96993325995 ], [ 5.954899889925, 1.9849666299749995, 15.954899889925 ], [ 5.954899889925, 1.9849666299749997, 13.96993325995 ], [ 3.96993325995, 1.9849666299749995, 15.954899889925 ], [ 5.954899889925, -3.6463245447197883e-16, 15.954899889925 ], [ 0, 3.9699332599499995, 13.96993325995 ], [ 1.984966629975, 5.954899889925, 15.954899889925 ], [ 1.984966629975, 5.954899889925, 13.96993325995 ], [ 0, 5.954899889925, 15.954899889925 ], [ 1.984966629975, 3.9699332599499995, 15.954899889925 ], [ 3.96993325995, 3.9699332599499995, 13.96993325995 ], [ 5.954899889925, 5.954899889925, 15.954899889925 ], [ 5.954899889925, 5.954899889925, 13.96993325995 ], [ 3.96993325995, 5.954899889925, 15.954899889925 ], [ 5.954899889925, 3.9699332599499995, 15.954899889925 ], [ 0.10205210675597505, 0.043286461463847965, 18.051297184537834 ], [ 2.109126775403556, 1.881190261104011, 20.220852065466474 ], [ 1.9884702589085004, 2.007450183286948, 17.887695520413185 ], [ -0.06800376639889756, 2.0119280899532272, 19.906782063351486 ], [ 1.991779561779752, 0.03467788266062852, 19.89170609550539 ], [ 3.9250532903974027, 0.04612567722532999, 18.047387196762585 ], [ 6.033887911973453, 1.8929390007581508, 19.815509212643857 ], [ 5.93725503785822, 2.0081381407142844, 17.959480647994503 ], [ 3.955579358274843, 2.004829636730289, 19.931440368470223 ], [ 5.9313456095311485, 0.055905049559854404, 19.923199576744246 ], [ 0.10067642312975889, 3.8725313302374063, 18.046483402471946 ], [ 2.0914015691128665, 5.885745051794459, 19.816417619754745 ], [ 1.9993556468297204, 5.957173000478082, 17.952901541314887 ], [ -0.04747883254789669, 6.006285009043601, 19.924367137329185 ], [ 1.9865780530007995, 4.061359200300584, 19.910298929668226 ], [ 3.9281623008542246, 3.8718381492684943, 18.042771841108898 ], [ 6.044922790869107, 5.866660266267119, 19.788652597906335 ], [ 5.9377270209241715, 5.944870733465441, 17.955130806933738 ], [ 3.9364085996140665, 6.013829274806528, 19.941892180231868 ], [ 5.929949178285872, 4.036307687960003, 19.95109771123153 ], [ 1.9181998589535785, 2.002591391302635, 22.036261217542844 ], [ 1.124920388625881, 2.3867702694301065, 22.458676251856446 ] ], "chemical_formula_anonymous": "AB12C12D37", "chemical_formula_descriptive": "Sr12 Ti12 H1 O37", "chemical_formula_reduced": "HO37Sr12Ti12", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "O", "Sr", "Ti" ], "elements_ratios": [ 0.016129032258064516, 0.5967741935483871, 0.1935483870967742, 0.1935483870967742 ], "lattice_vectors": [ [ 7.9398665199, 0, 0 ], [ 0, 7.9398665199, 0 ], [ 0, 0, 29.924833149875 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 62, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sr" ], "concentration": [ 1 ], "mass": null, "name": "Sr", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ti" ], "concentration": [ 1 ], "mass": null, "name": "Ti", "nattached": null, "original_name": null } ], "species_at_sites": [ "Sr", "Ti", "O", "O", "O", "Sr", "Ti", "O", "O", "O", "Sr", "Ti", "O", "O", "O", "Sr", "Ti", "O", "O", "O", "Sr", "Ti", "O", "O", "O", "Sr", "Ti", "O", "O", "O", "Sr", "Ti", "O", "O", "O", "Sr", "Ti", "O", "O", "O", "Sr", "Ti", "O", "O", "O", "Sr", "Ti", "O", "O", "O", "Sr", "Ti", "O", "O", "O", "Sr", "Ti", "O", "O", "O", "O", "H" ] }

-46,169.544909

-2.691891

001

DickensElectronic2018

{ "cartesian_site_positions": [ [ 0, 0, 10 ], [ 2.08307795339, 2.08307795339, 12.08307795339 ], [ 2.08307795339, 2.08307795339, 10 ], [ 0, 2.08307795339, 12.08307795339 ], [ 2.08307795339, -1.2755173739967415e-16, 12.08307795339 ], [ 4.16615590678, 0, 10 ], [ 6.24923386017, 2.08307795339, 12.08307795339 ], [ 6.24923386017, 2.08307795339, 10 ], [ 4.16615590678, 2.08307795339, 12.08307795339 ], [ 6.24923386017, -1.2755173739967415e-16, 12.08307795339 ], [ 0, 4.16615590678, 10 ], [ 2.08307795339, 6.24923386017, 12.083077953390001 ], [ 2.08307795339, 6.24923386017, 10 ], [ 0, 6.24923386017, 12.083077953390001 ], [ 2.08307795339, 4.16615590678, 12.083077953390001 ], [ 4.16615590678, 4.16615590678, 10 ], [ 6.24923386017, 6.24923386017, 12.083077953390001 ], [ 6.24923386017, 6.24923386017, 10 ], [ 4.16615590678, 6.24923386017, 12.083077953390001 ], [ 6.24923386017, 4.16615590678, 12.083077953390001 ], [ 0, -2.551034747993483e-16, 14.16615590678 ], [ 2.08307795339, 2.0830779533899997, 16.24923386017 ], [ 2.08307795339, 2.0830779533899997, 14.16615590678 ], [ 0, 2.0830779533899997, 16.24923386017 ], [ 2.08307795339, -3.826552121990225e-16, 16.24923386017 ], [ 4.16615590678, -2.551034747993483e-16, 14.16615590678 ], [ 6.24923386017, 2.0830779533899997, 16.24923386017 ], [ 6.24923386017, 2.0830779533899997, 14.16615590678 ], [ 4.16615590678, 2.0830779533899997, 16.24923386017 ], [ 6.24923386017, -3.826552121990225e-16, 16.24923386017 ], [ 0, 4.16615590678, 14.16615590678 ], [ 2.08307795339, 6.24923386017, 16.24923386017 ], [ 2.08307795339, 6.24923386017, 14.16615590678 ], [ 0, 6.24923386017, 16.24923386017 ], [ 2.08307795339, 4.16615590678, 16.24923386017 ], [ 4.16615590678, 4.16615590678, 14.16615590678 ], [ 6.24923386017, 6.24923386017, 16.24923386017 ], [ 6.24923386017, 6.24923386017, 14.16615590678 ], [ 4.16615590678, 6.24923386017, 16.24923386017 ], [ 6.24923386017, 4.16615590678, 16.24923386017 ], [ 0.24164350560681339, 0.36158927689612586, 18.50006964332867 ], [ 2.121016301435135, 2.0809591616854326, 20.704040355528953 ], [ 1.7632847212427245, 2.151481105157683, 18.310139026783837 ], [ 0.01445929317540795, 2.0091044602164265, 20.45505958835314 ], [ 2.1298660868402988, 0.004686339944737053, 20.076680359624902 ], [ 4.206701748738096, 0.020475771828804508, 18.932069852918954 ], [ 6.327296752561732, 2.085527141164767, 20.32942847305913 ], [ 6.541230058673583, 1.960494792605664, 18.375248865383988 ], [ 4.164281202952626, 2.092523191051675, 20.00236897084301 ], [ 6.060365072798316, 0.00981185014525968, 20.478290533587504 ], [ 0.3912346626563432, 4.042822032197353, 18.41024137736008 ], [ 1.9989104151423376, 6.270138244222235, 20.32288795463489 ], [ 1.7634315977475856, 6.119711504482127, 18.367889549875354 ], [ -0.0055112839197114846, 6.273263005014346, 20.727217792446357 ], [ 2.122210060919951, 4.163132532556544, 20.24330605110472 ], [ 4.138917162493303, 4.173840186918179, 18.964039429712262 ], [ 6.327962627707797, 6.261427058970437, 20.338717218435875 ], [ 6.395077869541925, 6.301143393801587, 18.403066156286247 ], [ 4.118494825730298, 6.249844116580445, 20.196355883806596 ], [ 6.110422503433009, 4.157142201400679, 20.360626783766968 ], [ 2.347792426458911, 2.0111137944778723, 22.597624009194387 ] ], "chemical_formula_anonymous": "A12B12C37", "chemical_formula_descriptive": "Ca12 Zr12 O37", "chemical_formula_reduced": "Ca12O37Zr12", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ca", "O", "Zr" ], "elements_ratios": [ 0.19672131147540983, 0.6065573770491803, 0.19672131147540983 ], "lattice_vectors": [ [ 8.33231181356, 0, 0 ], [ 0, 8.33231181356, 0 ], [ 0, 0, 30.415389766949996 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 61, "species": [ { "attached": null, "chemical_symbols": [ "Ca" ], "concentration": [ 1 ], "mass": null, "name": "Ca", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Zr" ], "concentration": [ 1 ], "mass": null, "name": "Zr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ca", "Zr", "O", "O", "O", "Ca", "Zr", "O", "O", "O", "Ca", "Zr", "O", "O", "O", "Ca", "Zr", "O", "O", "O", "Ca", "Zr", "O", "O", "O", "Ca", "Zr", "O", "O", "O", "Ca", "Zr", "O", "O", "O", "Ca", "Zr", "O", "O", "O", "Ca", "Zr", "O", "O", "O", "Ca", "Zr", "O", "O", "O", "Ca", "Zr", "O", "O", "O", "Ca", "Zr", "O", "O", "O", "O" ] }

-45,446.159484

{ "cartesian_site_positions": [ [ 10, 10, 10.743737462178023 ], [ 10, 10, 9.993428537821977 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H2", "dimension_types": [ 1, 1, 1 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 20, 0, 0 ], [ 0, 20, 0 ], [ 0, 0, 20.737166 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ] }

-31.998199

{ "cartesian_site_positions": [ [ 0, 0, 10 ], [ 2.08307795339, 2.08307795339, 12.08307795339 ], [ 2.08307795339, 2.08307795339, 10 ], [ 0, 2.08307795339, 12.08307795339 ], [ 2.08307795339, -1.2755173739967415e-16, 12.08307795339 ], [ 4.16615590678, 0, 10 ], [ 6.24923386017, 2.08307795339, 12.08307795339 ], [ 6.24923386017, 2.08307795339, 10 ], [ 4.16615590678, 2.08307795339, 12.08307795339 ], [ 6.24923386017, -1.2755173739967415e-16, 12.08307795339 ], [ 0, 4.16615590678, 10 ], [ 2.08307795339, 6.24923386017, 12.083077953390001 ], [ 2.08307795339, 6.24923386017, 10 ], [ 0, 6.24923386017, 12.083077953390001 ], [ 2.08307795339, 4.16615590678, 12.083077953390001 ], [ 4.16615590678, 4.16615590678, 10 ], [ 6.24923386017, 6.24923386017, 12.083077953390001 ], [ 6.24923386017, 6.24923386017, 10 ], [ 4.16615590678, 6.24923386017, 12.083077953390001 ], [ 6.24923386017, 4.16615590678, 12.083077953390001 ], [ 0, -2.551034747993483e-16, 14.16615590678 ], [ 2.08307795339, 2.0830779533899997, 16.24923386017 ], [ 2.08307795339, 2.0830779533899997, 14.16615590678 ], [ 0, 2.0830779533899997, 16.24923386017 ], [ 2.08307795339, -3.826552121990225e-16, 16.24923386017 ], [ 4.16615590678, -2.551034747993483e-16, 14.16615590678 ], [ 6.24923386017, 2.0830779533899997, 16.24923386017 ], [ 6.24923386017, 2.0830779533899997, 14.16615590678 ], [ 4.16615590678, 2.0830779533899997, 16.24923386017 ], [ 6.24923386017, -3.826552121990225e-16, 16.24923386017 ], [ 0, 4.16615590678, 14.16615590678 ], [ 2.08307795339, 6.24923386017, 16.24923386017 ], [ 2.08307795339, 6.24923386017, 14.16615590678 ], [ 0, 6.24923386017, 16.24923386017 ], [ 2.08307795339, 4.16615590678, 16.24923386017 ], [ 4.16615590678, 4.16615590678, 14.16615590678 ], [ 6.24923386017, 6.24923386017, 16.24923386017 ], [ 6.24923386017, 6.24923386017, 14.16615590678 ], [ 4.16615590678, 6.24923386017, 16.24923386017 ], [ 6.24923386017, 4.16615590678, 16.24923386017 ], [ 0.24476186948396894, 0.3736071004638989, 18.443986693819568 ], [ 2.1242208690124738, 2.0903092046038556, 20.616304162074638 ], [ 1.7748858487541972, 2.161100532041329, 18.329696927410204 ], [ 0.025391727875532063, 2.008414726105679, 20.472719382949144 ], [ 2.133622411865725, 0.012443607274843747, 20.051592321666835 ], [ 4.236315218880268, 0.02520265292556631, 18.92825489596891 ], [ 6.345991128670589, 2.088334476649937, 20.32170855677906 ], [ 6.546977365908489, 1.9479154904121236, 18.375632507282013 ], [ 4.169396844324811, 2.09575185286282, 20.01735046550415 ], [ 6.08489709651942, 0.014229246957721004, 20.498516568348187 ], [ 0.4039652736167931, 4.04391451467773, 18.338066851184212 ], [ 1.9950413683350363, 6.2790648017614314, 20.310657105331213 ], [ 1.7530292574808612, 6.124224263365453, 18.362663181652664 ], [ 0.005696031085657323, 6.278595504129942, 20.805787037015893 ], [ 2.1268012340283193, 4.165266487459205, 20.22187205052626 ], [ 4.159225258637284, 4.190184902024247, 18.981676701708444 ], [ 6.349893772026286, 6.270381820079103, 20.35247687947809 ], [ 6.403204758474788, 6.317516835446801, 18.4153184602747 ], [ 4.122710596436275, 6.267420804305558, 20.22633348478133 ], [ 6.120007129822265, 4.164362564855472, 20.38644525263491 ], [ 2.3225809892871645, 2.0383757822497124, 22.602932028700046 ], [ 1.7989770389932889, 2.190023234869497, 23.406992284659005 ] ], "chemical_formula_anonymous": "AB12C12D37", "chemical_formula_descriptive": "Ca12 Zr12 H1 O37", "chemical_formula_reduced": "Ca12HO37Zr12", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ca", "H", "O", "Zr" ], "elements_ratios": [ 0.1935483870967742, 0.016129032258064516, 0.5967741935483871, 0.1935483870967742 ], "lattice_vectors": [ [ 8.33231181356, 0, 0 ], [ 0, 8.33231181356, 0 ], [ 0, 0, 30.415389766949996 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 62, "species": [ { "attached": null, "chemical_symbols": [ "Ca" ], "concentration": [ 1 ], "mass": null, "name": "Ca", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Zr" ], "concentration": [ 1 ], "mass": null, "name": "Zr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ca", "Zr", "O", "O", "O", "Ca", "Zr", "O", "O", "O", "Ca", "Zr", "O", "O", "O", "Ca", "Zr", "O", "O", "O", "Ca", "Zr", "O", "O", "O", "Ca", "Zr", "O", "O", "O", "Ca", "Zr", "O", "O", "O", "Ca", "Zr", "O", "O", "O", "Ca", "Zr", "O", "O", "O", "Ca", "Zr", "O", "O", "O", "Ca", "Zr", "O", "O", "O", "Ca", "Zr", "O", "O", "O", "O", "H" ] }

-45,465.312691

-3.154108

001

DickensElectronic2018

{ "cartesian_site_positions": [ [ 0, 0, 10 ], [ 2.06877221783, 2.06877221783, 12.068772217829999 ], [ 2.06877221783, 2.06877221783, 10 ], [ 0, 2.06877221783, 12.068772217829999 ], [ 2.06877221783, -1.2667576373652398e-16, 12.068772217829999 ], [ 4.13754443566, 0, 10 ], [ 6.206316653489998, 2.06877221783, 12.068772217829999 ], [ 6.206316653489998, 2.06877221783, 10 ], [ 4.13754443566, 2.06877221783, 12.068772217829999 ], [ 6.206316653489998, -1.2667576373652398e-16, 12.068772217829999 ], [ 0, 4.13754443566, 10 ], [ 2.06877221783, 6.206316653489998, 12.068772217829999 ], [ 2.06877221783, 6.206316653489998, 10 ], [ 0, 6.206316653489998, 12.068772217829999 ], [ 2.06877221783, 4.13754443566, 12.068772217829999 ], [ 4.13754443566, 4.13754443566, 10 ], [ 6.206316653489998, 6.206316653489998, 12.068772217829999 ], [ 6.206316653489998, 6.206316653489998, 10 ], [ 4.13754443566, 6.206316653489998, 12.068772217829999 ], [ 6.206316653489998, 4.13754443566, 12.068772217829999 ], [ 0, -2.5335152747304796e-16, 14.137544435659999 ], [ 2.06877221783, 2.0687722178299994, 16.206316653489996 ], [ 2.06877221783, 2.0687722178299994, 14.137544435659999 ], [ 0, 2.0687722178299994, 16.206316653489996 ], [ 2.06877221783, -3.8002729120957204e-16, 16.206316653489996 ], [ 4.13754443566, -2.5335152747304796e-16, 14.137544435659999 ], [ 6.206316653489998, 2.0687722178299994, 16.206316653489996 ], [ 6.206316653489998, 2.0687722178299994, 14.137544435659999 ], [ 4.13754443566, 2.0687722178299994, 16.206316653489996 ], [ 6.206316653489998, -3.8002729120957204e-16, 16.206316653489996 ], [ 0, 4.13754443566, 14.137544435659999 ], [ 2.06877221783, 6.206316653489998, 16.206316653489996 ], [ 2.06877221783, 6.206316653489998, 14.137544435659999 ], [ 0, 6.206316653489998, 16.206316653489996 ], [ 2.06877221783, 4.13754443566, 16.206316653489996 ], [ 4.13754443566, 4.13754443566, 14.137544435659999 ], [ 6.206316653489998, 6.206316653489998, 16.206316653489996 ], [ 6.206316653489998, 6.206316653489998, 14.137544435659999 ], [ 4.13754443566, 6.206316653489998, 16.206316653489996 ], [ 6.206316653489998, 4.13754443566, 16.206316653489996 ], [ -0.10488199679902631, 0.20620341323933739, 18.68681612173802 ], [ 2.1320619191107015, 2.090473797543458, 20.37518763640135 ], [ 1.543792382797141, 2.1036286265656665, 18.303901111783926 ], [ -0.08304685095504018, 2.093173110840144, 20.239529951675213 ], [ 2.0530570708761315, -0.012513058446945075, 19.94172667316375 ], [ 4.192421753453486, -0.2513607331479634, 18.629365823405788 ], [ 6.108305881906224, 2.0807935429079993, 20.563163198237564 ], [ 6.530393814008835, 2.0862459254896284, 18.177646791365586 ], [ 4.1450322474347905, 2.0922355739235834, 19.73402610459964 ], [ 6.163951041100034, 0.0070853447752456875, 20.106047031480088 ], [ -0.10763662462754509, 3.980470078400521, 18.69441081775048 ], [ 2.0186039159783715, 6.235799989834619, 20.54992346214643 ], [ 2.4942107140116914, 6.224110853570814, 18.158172485825656 ], [ -0.011958605652076099, 6.234096623615421, 19.983559169341564 ], [ 2.0606349986250896, 4.209592867551106, 19.96082518278782 ], [ 4.188692818139234, 4.4323449194621585, 18.64070558530403 ], [ 6.236055518432722, 6.2212054880854275, 20.631391151095382 ], [ 5.931005015935646, 6.210830168325542, 18.189586914939643 ], [ 4.1330669830241655, 6.247237383621491, 20.27778772619455 ], [ 6.162194644077721, 4.149674224783514, 20.114449383792508 ], [ 2.3548527022254557, 2.047773562948473, 22.27359354460563 ] ], "chemical_formula_anonymous": "A12B12C37", "chemical_formula_descriptive": "Ca12 Au12 O37", "chemical_formula_reduced": "Au12Ca12O37", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "Ca", "O" ], "elements_ratios": [ 0.19672131147540983, 0.19672131147540983, 0.6065573770491803 ], "lattice_vectors": [ [ 8.27508887132, 0, 0 ], [ 0, 8.27508887132, 0 ], [ 0, 0, 30.34386108915 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 61, "species": [ { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ca" ], "concentration": [ 1 ], "mass": null, "name": "Ca", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ca", "Au", "O", "O", "O", "Ca", "Au", "O", "O", "O", "Ca", "Au", "O", "O", "O", "Ca", "Au", "O", "O", "O", "Ca", "Au", "O", "O", "O", "Ca", "Au", "O", "O", "O", "Ca", "Au", "O", "O", "O", "Ca", "Au", "O", "O", "O", "Ca", "Au", "O", "O", "O", "Ca", "Au", "O", "O", "O", "Ca", "Au", "O", "O", "O", "Ca", "Au", "O", "O", "O", "O" ] }

-43,069.785518

{ "cartesian_site_positions": [ [ 10, 10, 10.743737462178023 ], [ 10, 10, 9.993428537821977 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H2", "dimension_types": [ 1, 1, 1 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 20, 0, 0 ], [ 0, 20, 0 ], [ 0, 0, 20.737166 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ] }

-31.998199

{ "cartesian_site_positions": [ [ 0, 0, 10 ], [ 2.06877221783, 2.06877221783, 12.068772217829999 ], [ 2.06877221783, 2.06877221783, 10 ], [ 0, 2.06877221783, 12.068772217829999 ], [ 2.06877221783, -1.2667576373652398e-16, 12.068772217829999 ], [ 4.13754443566, 0, 10 ], [ 6.206316653489998, 2.06877221783, 12.068772217829999 ], [ 6.206316653489998, 2.06877221783, 10 ], [ 4.13754443566, 2.06877221783, 12.068772217829999 ], [ 6.206316653489998, -1.2667576373652398e-16, 12.068772217829999 ], [ 0, 4.13754443566, 10 ], [ 2.06877221783, 6.206316653489998, 12.068772217829999 ], [ 2.06877221783, 6.206316653489998, 10 ], [ 0, 6.206316653489998, 12.068772217829999 ], [ 2.06877221783, 4.13754443566, 12.068772217829999 ], [ 4.13754443566, 4.13754443566, 10 ], [ 6.206316653489998, 6.206316653489998, 12.068772217829999 ], [ 6.206316653489998, 6.206316653489998, 10 ], [ 4.13754443566, 6.206316653489998, 12.068772217829999 ], [ 6.206316653489998, 4.13754443566, 12.068772217829999 ], [ 0, -2.5335152747304796e-16, 14.137544435659999 ], [ 2.06877221783, 2.0687722178299994, 16.206316653489996 ], [ 2.06877221783, 2.0687722178299994, 14.137544435659999 ], [ 0, 2.0687722178299994, 16.206316653489996 ], [ 2.06877221783, -3.8002729120957204e-16, 16.206316653489996 ], [ 4.13754443566, -2.5335152747304796e-16, 14.137544435659999 ], [ 6.206316653489998, 2.0687722178299994, 16.206316653489996 ], [ 6.206316653489998, 2.0687722178299994, 14.137544435659999 ], [ 4.13754443566, 2.0687722178299994, 16.206316653489996 ], [ 6.206316653489998, -3.8002729120957204e-16, 16.206316653489996 ], [ 0, 4.13754443566, 14.137544435659999 ], [ 2.06877221783, 6.206316653489998, 16.206316653489996 ], [ 2.06877221783, 6.206316653489998, 14.137544435659999 ], [ 0, 6.206316653489998, 16.206316653489996 ], [ 2.06877221783, 4.13754443566, 16.206316653489996 ], [ 4.13754443566, 4.13754443566, 14.137544435659999 ], [ 6.206316653489998, 6.206316653489998, 16.206316653489996 ], [ 6.206316653489998, 6.206316653489998, 14.137544435659999 ], [ 4.13754443566, 6.206316653489998, 16.206316653489996 ], [ 6.206316653489998, 4.13754443566, 16.206316653489996 ], [ -0.1153555684027095, 0.2210282265804069, 18.703644875835256 ], [ 2.103429200263768, 2.0992922483928855, 20.344662725977365 ], [ 1.4987343227581629, 2.0993161784387775, 18.302734833949497 ], [ -0.08686690176580542, 2.1611553704585504, 20.28351020815922 ], [ 2.040645276145738, -0.0035966257198463496, 19.945343797230215 ], [ 4.205891800169631, -0.23739488513896115, 18.63312778443697 ], [ 6.089858285892975, 2.0986279084373014, 20.573843399175455 ], [ 6.524575632312591, 2.074624333498174, 18.176931451441508 ], [ 4.140156955266038, 2.097530649951436, 19.742712595691494 ], [ 6.172877438827159, 0.02140205939050203, 20.13002436650872 ], [ -0.11623721633293217, 4.0036613534871, 18.69784519141825 ], [ 2.0177725354916776, 6.2434550509517, 20.552849930792956 ], [ 2.499897940147114, 6.235269785578651, 18.155964430065822 ], [ -0.013321734589748228, 6.238930552634281, 19.996849539300033 ], [ 2.053742268387851, 4.214543843002877, 19.96061451837687 ], [ 4.18593072678812, 4.4475453315130355, 18.645881810434297 ], [ 6.230813661047862, 6.233603735502973, 20.64222979583719 ], [ 5.943981158395994, 6.236618283299947, 18.19208336724943 ], [ 4.12993998266769, 6.255337577536445, 20.277952063865275 ], [ 6.15608863534737, 4.165611054720359, 20.119777147526342 ], [ 2.4115960376048213, 2.035047686314882, 22.35106519178112 ], [ 1.5686512637264245, 2.3776142142827066, 22.73164968070269 ] ], "chemical_formula_anonymous": "AB12C12D37", "chemical_formula_descriptive": "Ca12 H1 Au12 O37", "chemical_formula_reduced": "Au12Ca12HO37", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "Ca", "H", "O" ], "elements_ratios": [ 0.1935483870967742, 0.1935483870967742, 0.016129032258064516, 0.5967741935483871 ], "lattice_vectors": [ [ 8.27508887132, 0, 0 ], [ 0, 8.27508887132, 0 ], [ 0, 0, 30.34386108915 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 62, "species": [ { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ca" ], "concentration": [ 1 ], "mass": null, "name": "Ca", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ca", "Au", "O", "O", "O", "Ca", "Au", "O", "O", "O", "Ca", "Au", "O", "O", "O", "Ca", "Au", "O", "O", "O", "Ca", "Au", "O", "O", "O", "Ca", "Au", "O", "O", "O", "Ca", "Au", "O", "O", "O", "Ca", "Au", "O", "O", "O", "Ca", "Au", "O", "O", "O", "Ca", "Au", "O", "O", "O", "Ca", "Au", "O", "O", "O", "Ca", "Au", "O", "O", "O", "O", "H" ] }

-43,088.451164

-2.666546

001

DickensElectronic2018

{ "cartesian_site_positions": [ [ 0, 0, 9.999999999999998 ], [ 2.094811264005, 2.094811264005, 12.094811264004997 ], [ 2.094811264005, 2.094811264005, 9.999999999999998 ], [ 0, 2.094811264005, 12.094811264004997 ], [ 2.094811264005, -1.2827019546407718e-16, 12.094811264004997 ], [ 4.18962252801, 0, 9.999999999999998 ], [ 6.284433792015, 2.094811264005, 12.094811264004997 ], [ 6.284433792015, 2.094811264005, 9.999999999999998 ], [ 4.18962252801, 2.094811264005, 12.094811264004997 ], [ 6.284433792015, -1.2827019546407718e-16, 12.094811264004997 ], [ 0, 4.18962252801, 9.999999999999998 ], [ 2.094811264005, 6.284433792015, 12.094811264005 ], [ 2.094811264005, 6.284433792015, 9.999999999999998 ], [ 0, 6.284433792015, 12.094811264005 ], [ 2.094811264005, 4.18962252801, 12.094811264005 ], [ 4.18962252801, 4.18962252801, 9.999999999999998 ], [ 6.284433792015, 6.284433792015, 12.094811264005 ], [ 6.284433792015, 6.284433792015, 9.999999999999998 ], [ 4.18962252801, 6.284433792015, 12.094811264005 ], [ 6.284433792015, 4.18962252801, 12.094811264005 ], [ 0, -2.5654039092815437e-16, 14.189622528009998 ], [ 2.094811264005, 2.0948112640049996, 16.284433792014998 ], [ 2.094811264005, 2.0948112640049996, 14.189622528009998 ], [ 0, 2.0948112640049996, 16.284433792014998 ], [ 2.094811264005, -3.8481058639223165e-16, 16.284433792014998 ], [ 4.18962252801, -2.5654039092815437e-16, 14.189622528009998 ], [ 6.284433792015, 2.0948112640049996, 16.284433792014998 ], [ 6.284433792015, 2.0948112640049996, 14.189622528009998 ], [ 4.18962252801, 2.0948112640049996, 16.284433792014998 ], [ 6.284433792015, -3.8481058639223165e-16, 16.284433792014998 ], [ 0, 4.18962252801, 14.189622528009998 ], [ 2.094811264005, 6.284433792015, 16.284433792014998 ], [ 2.094811264005, 6.284433792015, 14.189622528009998 ], [ 0, 6.284433792015, 16.284433792014998 ], [ 2.094811264005, 4.18962252801, 16.284433792014998 ], [ 4.18962252801, 4.18962252801, 14.189622528009998 ], [ 6.284433792015, 6.284433792015, 16.284433792014998 ], [ 6.284433792015, 6.284433792015, 14.189622528009998 ], [ 4.18962252801, 6.284433792015, 16.284433792014998 ], [ 6.284433792015, 4.18962252801, 16.284433792014998 ], [ -0.02910034477613136, -0.028980284375670136, 18.632902640343893 ], [ 2.0948125641461037, 2.0948221176809634, 20.635265325465603 ], [ 2.094806069765944, 2.0947732473564638, 18.430595976807904 ], [ -0.0693280724373971, 2.0948166192805475, 20.222416485251692 ], [ 2.0948109960968258, -0.06935209774353765, 20.222398775602553 ], [ 4.218720595810009, -0.028978025728396948, 18.632897723118422 ], [ 6.284434205297852, 2.094813130821653, 20.776645694941763 ], [ 6.284434689981754, 2.0948016372785307, 18.270492344485785 ], [ 4.258950757426737, 2.0948163156451978, 20.222415567024225 ], [ 6.284433889830314, -0.005358313859169533, 20.33650752679503 ], [ -0.029105209363097243, 4.218613783011124, 18.632913541426767 ], [ 2.094811483253792, 6.284441039506289, 20.776614067939 ], [ 2.094811858786207, 6.284428628778558, 18.270550862337156 ], [ -0.005367406205098125, 6.284435573427767, 20.336485390756128 ], [ 2.094812351038857, 4.258980987567658, 20.222395437658303 ], [ 4.2187303693102605, 4.2186173761959465, 18.632918478459914 ], [ 6.2844340100573275, 6.28443815560642, 20.819053484349386 ], [ 6.2844328719418625, 6.2844313044246105, 18.277387708210252 ], [ 4.194990006702346, 6.284439923335684, 20.336485500507777 ], [ 6.284433069664215, 4.194984133442798, 20.336508827017592 ], [ 2.0948103881660085, 2.0948057241068367, 22.537326230609406 ] ], "chemical_formula_anonymous": "A12B12C37", "chemical_formula_descriptive": "Sr12 Au12 O37", "chemical_formula_reduced": "Au12O37Sr12", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "O", "Sr" ], "elements_ratios": [ 0.19672131147540983, 0.6065573770491803, 0.19672131147540983 ], "lattice_vectors": [ [ 8.37924505602, 0, 0 ], [ 0, 8.37924505602, 0 ], [ 0, 0, 30.474056320024996 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 61, "species": [ { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sr" ], "concentration": [ 1 ], "mass": null, "name": "Sr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Sr", "Au", "O", "O", "O", "Sr", "Au", "O", "O", "O", "Sr", "Au", "O", "O", "O", "Sr", "Au", "O", "O", "O", "Sr", "Au", "O", "O", "O", "Sr", "Au", "O", "O", "O", "Sr", "Au", "O", "O", "O", "Sr", "Au", "O", "O", "O", "Sr", "Au", "O", "O", "O", "Sr", "Au", "O", "O", "O", "Sr", "Au", "O", "O", "O", "Sr", "Au", "O", "O", "O", "O" ] }

-40,923.410144

{ "cartesian_site_positions": [ [ 10, 10, 10.743737462178023 ], [ 10, 10, 9.993428537821977 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H2", "dimension_types": [ 1, 1, 1 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 20, 0, 0 ], [ 0, 20, 0 ], [ 0, 0, 20.737166 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ] }

-31.998199

{ "cartesian_site_positions": [ [ 0, 0, 9.999999999999998 ], [ 2.094811264005, 2.094811264005, 12.094811264004997 ], [ 2.094811264005, 2.094811264005, 9.999999999999998 ], [ 0, 2.094811264005, 12.094811264004997 ], [ 2.094811264005, -1.2827019546407718e-16, 12.094811264004997 ], [ 4.18962252801, 0, 9.999999999999998 ], [ 6.284433792015, 2.094811264005, 12.094811264004997 ], [ 6.284433792015, 2.094811264005, 9.999999999999998 ], [ 4.18962252801, 2.094811264005, 12.094811264004997 ], [ 6.284433792015, -1.2827019546407718e-16, 12.094811264004997 ], [ 0, 4.18962252801, 9.999999999999998 ], [ 2.094811264005, 6.284433792015, 12.094811264005 ], [ 2.094811264005, 6.284433792015, 9.999999999999998 ], [ 0, 6.284433792015, 12.094811264005 ], [ 2.094811264005, 4.18962252801, 12.094811264005 ], [ 4.18962252801, 4.18962252801, 9.999999999999998 ], [ 6.284433792015, 6.284433792015, 12.094811264005 ], [ 6.284433792015, 6.284433792015, 9.999999999999998 ], [ 4.18962252801, 6.284433792015, 12.094811264005 ], [ 6.284433792015, 4.18962252801, 12.094811264005 ], [ 0, -2.5654039092815437e-16, 14.189622528009998 ], [ 2.094811264005, 2.0948112640049996, 16.284433792014998 ], [ 2.094811264005, 2.0948112640049996, 14.189622528009998 ], [ 0, 2.0948112640049996, 16.284433792014998 ], [ 2.094811264005, -3.8481058639223165e-16, 16.284433792014998 ], [ 4.18962252801, -2.5654039092815437e-16, 14.189622528009998 ], [ 6.284433792015, 2.0948112640049996, 16.284433792014998 ], [ 6.284433792015, 2.0948112640049996, 14.189622528009998 ], [ 4.18962252801, 2.0948112640049996, 16.284433792014998 ], [ 6.284433792015, -3.8481058639223165e-16, 16.284433792014998 ], [ 0, 4.18962252801, 14.189622528009998 ], [ 2.094811264005, 6.284433792015, 16.284433792014998 ], [ 2.094811264005, 6.284433792015, 14.189622528009998 ], [ 0, 6.284433792015, 16.284433792014998 ], [ 2.094811264005, 4.18962252801, 16.284433792014998 ], [ 4.18962252801, 4.18962252801, 14.189622528009998 ], [ 6.284433792015, 6.284433792015, 16.284433792014998 ], [ 6.284433792015, 6.284433792015, 14.189622528009998 ], [ 4.18962252801, 6.284433792015, 16.284433792014998 ], [ 6.284433792015, 4.18962252801, 16.284433792014998 ], [ -0.03737508176731494, 0.025373157887824595, 18.591766883846592 ], [ 2.1237134968322184, 2.0904563560228047, 20.512921424974667 ], [ 1.6553946139049003, 2.11110378309866, 18.405816492216612 ], [ -0.07790246392484516, 2.1442854671665894, 20.306813917957395 ], [ 2.1321216634097304, -0.07248913959438513, 20.13802781784103 ], [ 4.325552111199087, -0.10567832214145956, 18.572000895466008 ], [ 6.241124492078615, 2.100906091182598, 20.743777392057048 ], [ 6.333197447306209, 2.0459875150990525, 18.270227768756172 ], [ 4.221293577700711, 2.105940765758707, 20.045180705084878 ], [ 6.291898207612609, 0.000535107924343838, 20.336904569540557 ], [ -0.03691891686621014, 4.211317599057062, 18.592051003681775 ], [ 2.1015356043737556, 6.295420115508364, 20.74046141986577 ], [ 2.148985351956753, 6.242187248891399, 18.266905403873558 ], [ 0.001116662543681905, 6.298179320947317, 20.313458108411726 ], [ 2.114692546327037, 4.268073568975847, 20.17462612861534 ], [ 4.26526423600909, 4.326320607644644, 18.582713217673593 ], [ 6.296581704884466, 6.286060324589631, 20.812949763620377 ], [ 6.240029094343909, 6.3049651422990785, 18.280289099359912 ], [ 4.20518712323956, 6.296689168648621, 20.33382926970067 ], [ 6.267028689347699, 4.197201198323332, 20.317279615816 ], [ 2.249741360253591, 2.033438798725219, 22.53516487859354 ], [ 1.4083531326805534, 2.4553650858180793, 22.832159348484787 ] ], "chemical_formula_anonymous": "AB12C12D37", "chemical_formula_descriptive": "Sr12 H1 Au12 O37", "chemical_formula_reduced": "Au12HO37Sr12", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "H", "O", "Sr" ], "elements_ratios": [ 0.1935483870967742, 0.016129032258064516, 0.5967741935483871, 0.1935483870967742 ], "lattice_vectors": [ [ 8.37924505602, 0, 0 ], [ 0, 8.37924505602, 0 ], [ 0, 0, 30.474056320024996 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 62, "species": [ { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sr" ], "concentration": [ 1 ], "mass": null, "name": "Sr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Sr", "Au", "O", "O", "O", "Sr", "Au", "O", "O", "O", "Sr", "Au", "O", "O", "O", "Sr", "Au", "O", "O", "O", "Sr", "Au", "O", "O", "O", "Sr", "Au", "O", "O", "O", "Sr", "Au", "O", "O", "O", "Sr", "Au", "O", "O", "O", "Sr", "Au", "O", "O", "O", "Sr", "Au", "O", "O", "O", "Sr", "Au", "O", "O", "O", "Sr", "Au", "O", "O", "O", "O", "H" ] }

-40,942.185231

-2.775987

001

DickensElectronic2018

{ "cartesian_site_positions": [ [ 0, 0, 10 ], [ 2.032123463815, 2.032123463815, 12.032123463815001 ], [ 2.032123463815, 2.032123463815, 10 ], [ 0, 2.032123463815, 12.032123463815001 ], [ 2.032123463815, -1.244316747716636e-16, 12.032123463815001 ], [ 4.06424692763, 0, 10 ], [ 6.096370391445, 2.032123463815, 12.032123463815001 ], [ 6.096370391445, 2.032123463815, 10 ], [ 4.06424692763, 2.032123463815, 12.032123463815001 ], [ 6.096370391445, -1.244316747716636e-16, 12.032123463815001 ], [ 0, 4.06424692763, 10 ], [ 2.032123463815, 6.096370391445, 12.032123463815001 ], [ 2.032123463815, 6.096370391445, 10 ], [ 0, 6.096370391445, 12.032123463815001 ], [ 2.032123463815, 4.06424692763, 12.032123463815001 ], [ 4.06424692763, 4.06424692763, 10 ], [ 6.096370391445, 6.096370391445, 12.032123463815001 ], [ 6.096370391445, 6.096370391445, 10 ], [ 4.06424692763, 6.096370391445, 12.032123463815001 ], [ 6.096370391445, 4.06424692763, 12.032123463815001 ], [ 0, -2.488633495433272e-16, 14.06424692763 ], [ 2.032123463815, 2.0321234638149996, 16.096370391445 ], [ 2.032123463815, 2.0321234638149996, 14.06424692763 ], [ 0, 2.0321234638149996, 16.096370391445 ], [ 2.032123463815, -3.732950243149908e-16, 16.096370391445 ], [ 4.06424692763, -2.488633495433272e-16, 14.06424692763 ], [ 6.096370391445, 2.0321234638149996, 16.096370391445 ], [ 6.096370391445, 2.0321234638149996, 14.06424692763 ], [ 4.06424692763, 2.0321234638149996, 16.096370391445 ], [ 6.096370391445, -3.732950243149908e-16, 16.096370391445 ], [ 0, 4.06424692763, 14.06424692763 ], [ 2.032123463815, 6.096370391445, 16.096370391445 ], [ 2.032123463815, 6.096370391445, 14.06424692763 ], [ 0, 6.096370391445, 16.096370391445 ], [ 2.032123463815, 4.06424692763, 16.096370391445 ], [ 4.06424692763, 4.06424692763, 14.06424692763 ], [ 6.096370391445, 6.096370391445, 16.096370391445 ], [ 6.096370391445, 6.096370391445, 14.06424692763 ], [ 4.06424692763, 6.096370391445, 16.096370391445 ], [ 6.096370391445, 4.06424692763, 16.096370391445 ], [ 0.1551514420612595, 0.006873518363809799, 18.388898100965793 ], [ 2.013113170015135, 2.0631205380107946, 20.30625638730614 ], [ 2.0057439426819506, 1.7073657380344294, 18.102209484009478 ], [ -0.010637430549857147, 2.0063692024535995, 19.824015569948386 ], [ 1.998194529679376, 0.007279810223547428, 20.032798686378243 ], [ 3.8468985766374586, 0.026895005033224513, 18.378947002206324 ], [ 6.0754691660899045, 1.9516038824769877, 20.18866173939497 ], [ 6.068020180936481, 2.4392672088550453, 18.083861868391264 ], [ 4.031229116395706, 2.024648314553256, 19.835805156620445 ], [ 6.066324860565854, -0.0049600110341120685, 19.620108696906854 ], [ -0.17425189560434381, 4.052091207991911, 18.453181001015796 ], [ 2.027272299494597, 6.0457723265974455, 20.18626624061645 ], [ 1.99505962983049, 6.510984827218711, 18.080078306388355 ], [ -0.008160662222634658, 6.085149033336561, 19.840887195457242 ], [ 2.030133762078731, 4.042123399355286, 19.66251971290978 ], [ 4.221693728415057, 4.060269391123135, 18.430623807308873 ], [ 6.083390542115858, 6.153558801724953, 20.16711526683926 ], [ 6.116510505851407, 5.6799332378213645, 18.07594929642362 ], [ 4.056919352946643, 6.124243195408441, 19.806822082699508 ], [ 6.067003743707881, 4.059096376036987, 20.077579233304927 ], [ 1.938888094949356, 2.2703744812394326, 22.084457295819664 ] ], "chemical_formula_anonymous": "A12B12C37", "chemical_formula_descriptive": "La12 Ir12 O37", "chemical_formula_reduced": "Ir12La12O37", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ir", "La", "O" ], "elements_ratios": [ 0.19672131147540983, 0.19672131147540983, 0.6065573770491803 ], "lattice_vectors": [ [ 8.12849385526, 0, 0 ], [ 0, 8.12849385526, 0 ], [ 0, 0, 30.160617319075005 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 61, "species": [ { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "La" ], "concentration": [ 1 ], "mass": null, "name": "La", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "La", "Ir", "O", "O", "O", "La", "Ir", "O", "O", "O", "La", "Ir", "O", "O", "O", "La", "Ir", "O", "O", "O", "La", "Ir", "O", "O", "O", "La", "Ir", "O", "O", "O", "La", "Ir", "O", "O", "O", "La", "Ir", "O", "O", "O", "La", "Ir", "O", "O", "O", "La", "Ir", "O", "O", "O", "La", "Ir", "O", "O", "O", "La", "Ir", "O", "O", "O", "O" ] }

-43,206.155897

{ "cartesian_site_positions": [ [ 10, 10, 10.743737462178023 ], [ 10, 10, 9.993428537821977 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H2", "dimension_types": [ 1, 1, 1 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 20, 0, 0 ], [ 0, 20, 0 ], [ 0, 0, 20.737166 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ] }

-31.998199

{ "cartesian_site_positions": [ [ 0, 0, 10 ], [ 2.032123463815, 2.032123463815, 12.032123463815001 ], [ 2.032123463815, 2.032123463815, 10 ], [ 0, 2.032123463815, 12.032123463815001 ], [ 2.032123463815, -1.244316747716636e-16, 12.032123463815001 ], [ 4.06424692763, 0, 10 ], [ 6.096370391445, 2.032123463815, 12.032123463815001 ], [ 6.096370391445, 2.032123463815, 10 ], [ 4.06424692763, 2.032123463815, 12.032123463815001 ], [ 6.096370391445, -1.244316747716636e-16, 12.032123463815001 ], [ 0, 4.06424692763, 10 ], [ 2.032123463815, 6.096370391445, 12.032123463815001 ], [ 2.032123463815, 6.096370391445, 10 ], [ 0, 6.096370391445, 12.032123463815001 ], [ 2.032123463815, 4.06424692763, 12.032123463815001 ], [ 4.06424692763, 4.06424692763, 10 ], [ 6.096370391445, 6.096370391445, 12.032123463815001 ], [ 6.096370391445, 6.096370391445, 10 ], [ 4.06424692763, 6.096370391445, 12.032123463815001 ], [ 6.096370391445, 4.06424692763, 12.032123463815001 ], [ 0, -2.488633495433272e-16, 14.06424692763 ], [ 2.032123463815, 2.0321234638149996, 16.096370391445 ], [ 2.032123463815, 2.0321234638149996, 14.06424692763 ], [ 0, 2.0321234638149996, 16.096370391445 ], [ 2.032123463815, -3.732950243149908e-16, 16.096370391445 ], [ 4.06424692763, -2.488633495433272e-16, 14.06424692763 ], [ 6.096370391445, 2.0321234638149996, 16.096370391445 ], [ 6.096370391445, 2.0321234638149996, 14.06424692763 ], [ 4.06424692763, 2.0321234638149996, 16.096370391445 ], [ 6.096370391445, -3.732950243149908e-16, 16.096370391445 ], [ 0, 4.06424692763, 14.06424692763 ], [ 2.032123463815, 6.096370391445, 16.096370391445 ], [ 2.032123463815, 6.096370391445, 14.06424692763 ], [ 0, 6.096370391445, 16.096370391445 ], [ 2.032123463815, 4.06424692763, 16.096370391445 ], [ 4.06424692763, 4.06424692763, 14.06424692763 ], [ 6.096370391445, 6.096370391445, 16.096370391445 ], [ 6.096370391445, 6.096370391445, 14.06424692763 ], [ 4.06424692763, 6.096370391445, 16.096370391445 ], [ 6.096370391445, 4.06424692763, 16.096370391445 ], [ 0.1602128064902227, 0.030307942233708966, 18.430948389340394 ], [ 2.037969238279157, 2.078149057405864, 20.21915187781823 ], [ 1.9979774556375494, 1.656095270006601, 18.103687921261855 ], [ -0.005951703149908879, 2.060387066860183, 19.88177593685569 ], [ 2.0084174707108926, 0.008383279693585443, 20.062191848510466 ], [ 3.8537516375874934, 0.017277660214544348, 18.393614040915406 ], [ 6.081046426106336, 1.9700054574268298, 20.200759029163127 ], [ 6.141714618790521, 2.4408487787609303, 18.081331655145526 ], [ 4.069892557335104, 2.0070388220586284, 19.80840674731665 ], [ 6.0793559358668965, 0.004921309177191976, 19.63820841437109 ], [ -0.14223885933488536, 4.0684729259054535, 18.47042696935325 ], [ 2.0373232827410375, 6.053782631032447, 20.19131054771301 ], [ 1.9914913505434355, 6.510038601903381, 18.079174898583187 ], [ -0.000814231054306214, 6.114733929698755, 19.868174354052037 ], [ 2.0660013757467, 4.055690583697173, 19.673630737679485 ], [ 4.264519527947248, 4.058800491610186, 18.43982089082679 ], [ 6.0853915136976084, 6.166635261800076, 20.180255617124285 ], [ 6.134829365943444, 5.684078945131664, 18.078787839909364 ], [ 4.0606298015426825, 6.123538178481876, 19.805889728080604 ], [ 6.073080900268767, 4.067498827506286, 20.086565714408646 ], [ 2.0980647711351557, 2.2728374881562163, 22.18020576943141 ], [ 1.1705452679649664, 2.280888104695454, 22.513208383424214 ] ], "chemical_formula_anonymous": "AB12C12D37", "chemical_formula_descriptive": "La12 Ir12 H1 O37", "chemical_formula_reduced": "HIr12La12O37", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ir", "La", "O" ], "elements_ratios": [ 0.016129032258064516, 0.1935483870967742, 0.1935483870967742, 0.5967741935483871 ], "lattice_vectors": [ [ 8.12849385526, 0, 0 ], [ 0, 8.12849385526, 0 ], [ 0, 0, 30.160617319075005 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 62, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "La" ], "concentration": [ 1 ], "mass": null, "name": "La", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "La", "Ir", "O", "O", "O", "La", "Ir", "O", "O", "O", "La", "Ir", "O", "O", "O", "La", "Ir", "O", "O", "O", "La", "Ir", "O", "O", "O", "La", "Ir", "O", "O", "O", "La", "Ir", "O", "O", "O", "La", "Ir", "O", "O", "O", "La", "Ir", "O", "O", "O", "La", "Ir", "O", "O", "O", "La", "Ir", "O", "O", "O", "La", "Ir", "O", "O", "O", "O", "H" ] }

-43,223.564761

-1.409764

001

DickensElectronic2018

{ "cartesian_site_positions": [ [ 0, 0, 10 ], [ 2.000474780275, 2.000474780275, 12.000474780274999 ], [ 2.000474780275, 2.000474780275, 10 ], [ 0, 2.000474780275, 12.000474780274999 ], [ 2.000474780275, -1.2249375182193915e-16, 12.000474780274999 ], [ 4.00094956055, 0, 10 ], [ 6.001424340824999, 2.000474780275, 12.000474780274999 ], [ 6.001424340824999, 2.000474780275, 10 ], [ 4.00094956055, 2.000474780275, 12.000474780274999 ], [ 6.001424340824999, -1.2249375182193915e-16, 12.000474780274999 ], [ 0, 4.00094956055, 10 ], [ 2.000474780275, 6.001424340824999, 12.000474780275 ], [ 2.000474780275, 6.001424340824999, 10 ], [ 0, 6.001424340824999, 12.000474780275 ], [ 2.000474780275, 4.00094956055, 12.000474780275 ], [ 4.00094956055, 4.00094956055, 10 ], [ 6.001424340824999, 6.001424340824999, 12.000474780275 ], [ 6.001424340824999, 6.001424340824999, 10 ], [ 4.00094956055, 6.001424340824999, 12.000474780275 ], [ 6.001424340824999, 4.00094956055, 12.000474780275 ], [ 0, -2.449875036438783e-16, 14.000949560549998 ], [ 2.000474780275, 2.0004747802749994, 16.001424340825 ], [ 2.000474780275, 2.0004747802749994, 14.000949560549998 ], [ 0, 2.0004747802749994, 16.001424340825 ], [ 2.000474780275, -3.6748125546581746e-16, 16.001424340825 ], [ 4.00094956055, -2.449875036438783e-16, 14.000949560549998 ], [ 6.001424340824999, 2.0004747802749994, 16.001424340825 ], [ 6.001424340824999, 2.0004747802749994, 14.000949560549998 ], [ 4.00094956055, 2.0004747802749994, 16.001424340825 ], [ 6.001424340824999, -3.6748125546581746e-16, 16.001424340825 ], [ 0, 4.00094956055, 14.000949560549998 ], [ 2.000474780275, 6.001424340824999, 16.001424340825 ], [ 2.000474780275, 6.001424340824999, 14.000949560549998 ], [ 0, 6.001424340824999, 16.001424340825 ], [ 2.000474780275, 4.00094956055, 16.001424340825 ], [ 4.00094956055, 4.00094956055, 14.000949560549998 ], [ 6.001424340824999, 6.001424340824999, 16.001424340825 ], [ 6.001424340824999, 6.001424340824999, 14.000949560549998 ], [ 4.00094956055, 6.001424340824999, 16.001424340825 ], [ 6.001424340824999, 4.00094956055, 16.001424340825 ], [ -0.43227587203682094, 0.07762980275001859, 18.46257560121062 ], [ 1.5316284783091239, 1.989667287769991, 20.413674837983297 ], [ 1.9669520160420362, 2.0016970787769353, 17.993172036856468 ], [ -0.36334680796321434, 1.9690347717040464, 19.890986207949425 ], [ 1.589942580174723, 0.019516626835669005, 19.964356151166093 ], [ 3.4056834036975006, 0.11025523616280546, 18.42278125628878 ], [ 5.452937673164238, 1.994150424700033, 19.864986664476294 ], [ 6.033491340587026, 1.984310217890716, 17.948297948964882 ], [ 3.5691977364257204, 2.027969091128454, 20.262119491036074 ], [ 5.508041066131114, 0.004542067869455825, 19.874843992645637 ], [ -0.4378962583888352, 3.890736605968243, 18.46510087314576 ], [ 1.5702898260166855, 5.99764167623249, 19.896623308285996 ], [ 1.9457901152441957, 6.023430421130082, 17.99128507617584 ], [ -0.38756359631073045, 6.023055978784776, 20.000682806263487 ], [ 1.528456784479478, 3.9758585037643894, 19.971768005007792 ], [ 3.3974767701763984, 3.887393658809315, 18.456703405412387 ], [ 5.548778618686353, 5.998536908620827, 19.844726013423532 ], [ 6.013404539471071, 6.004849351123781, 17.957300264976023 ], [ 3.6168995556814543, 5.971923438857168, 19.9943280395581 ], [ 5.52815684549304, 3.987859420067826, 19.86400364293855 ], [ 1.4126803675449482, 1.9655692697670955, 22.125447876419205 ] ], "chemical_formula_anonymous": "A12B12C37", "chemical_formula_descriptive": "Ca12 W12 O37", "chemical_formula_reduced": "Ca12O37W12", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ca", "O", "W" ], "elements_ratios": [ 0.19672131147540983, 0.6065573770491803, 0.19672131147540983 ], "lattice_vectors": [ [ 8.0018991211, 0, 0 ], [ 0, 8.0018991211, 0 ], [ 0, 0, 30.002373901374998 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 61, "species": [ { "attached": null, "chemical_symbols": [ "Ca" ], "concentration": [ 1 ], "mass": null, "name": "Ca", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ca", "W", "O", "O", "O", "Ca", "W", "O", "O", "O", "Ca", "W", "O", "O", "O", "Ca", "W", "O", "O", "O", "Ca", "W", "O", "O", "O", "Ca", "W", "O", "O", "O", "Ca", "W", "O", "O", "O", "Ca", "W", "O", "O", "O", "Ca", "W", "O", "O", "O", "Ca", "W", "O", "O", "O", "Ca", "W", "O", "O", "O", "Ca", "W", "O", "O", "O", "O" ] }

-55,212.199225

{ "cartesian_site_positions": [ [ 10, 10, 10.743737462178023 ], [ 10, 10, 9.993428537821977 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H2", "dimension_types": [ 1, 1, 1 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 20, 0, 0 ], [ 0, 20, 0 ], [ 0, 0, 20.737166 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ] }

-31.998199

{ "cartesian_site_positions": [ [ 0, 0, 10 ], [ 2.000474780275, 2.000474780275, 12.000474780274999 ], [ 2.000474780275, 2.000474780275, 10 ], [ 0, 2.000474780275, 12.000474780274999 ], [ 2.000474780275, -1.2249375182193915e-16, 12.000474780274999 ], [ 4.00094956055, 0, 10 ], [ 6.001424340824999, 2.000474780275, 12.000474780274999 ], [ 6.001424340824999, 2.000474780275, 10 ], [ 4.00094956055, 2.000474780275, 12.000474780274999 ], [ 6.001424340824999, -1.2249375182193915e-16, 12.000474780274999 ], [ 0, 4.00094956055, 10 ], [ 2.000474780275, 6.001424340824999, 12.000474780275 ], [ 2.000474780275, 6.001424340824999, 10 ], [ 0, 6.001424340824999, 12.000474780275 ], [ 2.000474780275, 4.00094956055, 12.000474780275 ], [ 4.00094956055, 4.00094956055, 10 ], [ 6.001424340824999, 6.001424340824999, 12.000474780275 ], [ 6.001424340824999, 6.001424340824999, 10 ], [ 4.00094956055, 6.001424340824999, 12.000474780275 ], [ 6.001424340824999, 4.00094956055, 12.000474780275 ], [ 0, -2.449875036438783e-16, 14.000949560549998 ], [ 2.000474780275, 2.0004747802749994, 16.001424340825 ], [ 2.000474780275, 2.0004747802749994, 14.000949560549998 ], [ 0, 2.0004747802749994, 16.001424340825 ], [ 2.000474780275, -3.6748125546581746e-16, 16.001424340825 ], [ 4.00094956055, -2.449875036438783e-16, 14.000949560549998 ], [ 6.001424340824999, 2.0004747802749994, 16.001424340825 ], [ 6.001424340824999, 2.0004747802749994, 14.000949560549998 ], [ 4.00094956055, 2.0004747802749994, 16.001424340825 ], [ 6.001424340824999, -3.6748125546581746e-16, 16.001424340825 ], [ 0, 4.00094956055, 14.000949560549998 ], [ 2.000474780275, 6.001424340824999, 16.001424340825 ], [ 2.000474780275, 6.001424340824999, 14.000949560549998 ], [ 0, 6.001424340824999, 16.001424340825 ], [ 2.000474780275, 4.00094956055, 16.001424340825 ], [ 4.00094956055, 4.00094956055, 14.000949560549998 ], [ 6.001424340824999, 6.001424340824999, 16.001424340825 ], [ 6.001424340824999, 6.001424340824999, 14.000949560549998 ], [ 4.00094956055, 6.001424340824999, 16.001424340825 ], [ 6.001424340824999, 4.00094956055, 16.001424340825 ], [ -0.45116849768443845, 0.0308191907507289, 18.456291016868075 ], [ 1.6075586670761532, 2.001274022834878, 20.122855634618887 ], [ 1.9408957100905488, 2.024529495323142, 18.005480422814728 ], [ -0.35919776224707567, 1.9775757808763756, 19.977916933169883 ], [ 1.5986876445950948, 0.00595313616013063, 19.94151456539436 ], [ 3.457068600143823, 0.04518299869491015, 18.428624369090283 ], [ 5.574286369165645, 2.0049869800846785, 19.882103335979778 ], [ 6.024736936583931, 2.0122310688293177, 17.962842619888363 ], [ 3.637491582692459, 2.0301838022505394, 20.09105652243784 ], [ 5.53036818773527, -0.000383585959684918, 19.88578317765429 ], [ -0.4507521029139941, 3.964125771111367, 18.446032926739427 ], [ 1.5716703559389198, 5.997894627091283, 19.904882475513023 ], [ 2.009610762169348, 6.009651771689965, 17.986058908797922 ], [ -0.37059590668082587, 6.032478331268331, 20.042744625842346 ], [ 1.5795561827485922, 3.9973224649157006, 19.96521633570749 ], [ 3.4640767451700243, 3.9561949372533682, 18.45311551502223 ], [ 5.55969862586575, 5.998921917879005, 19.88699157565435 ], [ 6.049377940520497, 5.979551456483417, 17.97746563160781 ], [ 3.630217725348343, 5.969601058249299, 20.03982235147198 ], [ 5.590612313824698, 4.002204571120411, 19.916387674602184 ], [ 1.5710912779533455, 1.9678133519271264, 22.057965889933524 ], [ 0.7509527254209083, 1.6447801081936901, 22.49052068460976 ] ], "chemical_formula_anonymous": "AB12C12D37", "chemical_formula_descriptive": "Ca12 H1 W12 O37", "chemical_formula_reduced": "Ca12HO37W12", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ca", "H", "O", "W" ], "elements_ratios": [ 0.1935483870967742, 0.016129032258064516, 0.5967741935483871, 0.1935483870967742 ], "lattice_vectors": [ [ 8.0018991211, 0, 0 ], [ 0, 8.0018991211, 0 ], [ 0, 0, 30.002373901374998 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 62, "species": [ { "attached": null, "chemical_symbols": [ "Ca" ], "concentration": [ 1 ], "mass": null, "name": "Ca", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ca", "W", "O", "O", "O", "Ca", "W", "O", "O", "O", "Ca", "W", "O", "O", "O", "Ca", "W", "O", "O", "O", "Ca", "W", "O", "O", "O", "Ca", "W", "O", "O", "O", "Ca", "W", "O", "O", "O", "Ca", "W", "O", "O", "O", "Ca", "W", "O", "O", "O", "Ca", "W", "O", "O", "O", "Ca", "W", "O", "O", "O", "Ca", "W", "O", "O", "O", "O", "H" ] }

-55,227.711361

0.486964

001

DickensElectronic2018

{ "cartesian_site_positions": [ [ 0, 0, 10 ], [ 2.15232850706, 2.15232850706, 12.15232850706 ], [ 2.15232850706, 2.15232850706, 10 ], [ 0, 2.15232850706, 12.15232850706 ], [ 2.15232850706, -1.3179211084423153e-16, 12.15232850706 ], [ 4.30465701412, 0, 10 ], [ 6.45698552118, 2.15232850706, 12.15232850706 ], [ 6.45698552118, 2.15232850706, 10 ], [ 4.30465701412, 2.15232850706, 12.15232850706 ], [ 6.45698552118, -1.3179211084423153e-16, 12.15232850706 ], [ 0, 4.30465701412, 10 ], [ 2.15232850706, 6.45698552118, 12.15232850706 ], [ 2.15232850706, 6.45698552118, 10 ], [ 0, 6.45698552118, 12.15232850706 ], [ 2.15232850706, 4.30465701412, 12.15232850706 ], [ 4.30465701412, 4.30465701412, 10 ], [ 6.45698552118, 6.45698552118, 12.15232850706 ], [ 6.45698552118, 6.45698552118, 10 ], [ 4.30465701412, 6.45698552118, 12.15232850706 ], [ 6.45698552118, 4.30465701412, 12.15232850706 ], [ 0, -2.6358422168846306e-16, 14.30465701412 ], [ 2.15232850706, 2.1523285070599996, 16.456985521180002 ], [ 2.15232850706, 2.1523285070599996, 14.30465701412 ], [ 0, 2.1523285070599996, 16.456985521180002 ], [ 2.15232850706, -3.953763325326946e-16, 16.456985521180002 ], [ 4.30465701412, -2.6358422168846306e-16, 14.30465701412 ], [ 6.45698552118, 2.1523285070599996, 16.456985521180002 ], [ 6.45698552118, 2.1523285070599996, 14.30465701412 ], [ 4.30465701412, 2.1523285070599996, 16.456985521180002 ], [ 6.45698552118, -3.953763325326946e-16, 16.456985521180002 ], [ 0, 4.30465701412, 14.30465701412 ], [ 2.15232850706, 6.45698552118, 16.456985521180002 ], [ 2.15232850706, 6.45698552118, 14.30465701412 ], [ 0, 6.45698552118, 16.456985521180002 ], [ 2.15232850706, 4.30465701412, 16.456985521180002 ], [ 4.30465701412, 4.30465701412, 14.30465701412 ], [ 6.45698552118, 6.45698552118, 16.456985521180002 ], [ 6.45698552118, 6.45698552118, 14.30465701412 ], [ 4.30465701412, 6.45698552118, 16.456985521180002 ], [ 6.45698552118, 4.30465701412, 16.456985521180002 ], [ 0.32252731269306184, 0.7616234850003231, 19.44577883333083 ], [ 1.4919142104333334, 3.114783628100461, 22.159128118510488 ], [ 2.164113349098167, 2.177395352795759, 18.384964281694806 ], [ 0.12187617925175039, 1.95988748886544, 21.408604955703467 ], [ 2.4093114834093727, -0.030386286742308165, 20.139911321117268 ], [ 4.066304477363259, 0.7043629190887596, 18.87732515378582 ], [ 6.413179494277298, 2.5914426225540708, 20.738822212900544 ], [ 7.355540777549174, 2.428453515493478, 19.003885459250455 ], [ 4.6836492428096825, 2.669014285434585, 19.85031542201497 ], [ 5.968954769432737, -0.018377587918322474, 19.86525417280882 ], [ -0.1925831879561176, 4.684632195749185, 19.03787515447815 ], [ 1.9465019084859476, 6.7756072234423295, 20.59684827671931 ], [ 1.9585163293307186, 6.084848139771544, 18.624779002085226 ], [ 0.055865148355201434, 7.115104822791099, 20.2586097123274 ], [ 1.6595055032640025, 4.231308375190304, 20.51668411283152 ], [ 3.464646879496905, 4.278944893926386, 18.977647303814532 ], [ 6.101262387288483, 6.749744804302341, 20.427964653931962 ], [ 6.579661121519118, 6.105067271789646, 18.55908239335845 ], [ 4.258604297827885, 6.2078214839299095, 20.138819402800916 ], [ 6.836607999052308, 4.463326329013838, 20.80457775740298 ], [ 0.6251658753068882, 4.274457126710045, 23.301614734667623 ] ], "chemical_formula_anonymous": "A12B12C37", "chemical_formula_descriptive": "Ca12 Te12 O37", "chemical_formula_reduced": "Ca12O37Te12", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ca", "O", "Te" ], "elements_ratios": [ 0.19672131147540983, 0.6065573770491803, 0.19672131147540983 ], "lattice_vectors": [ [ 8.60931402824, 0, 0 ], [ 0, 8.60931402824, 0 ], [ 0, 0, 30.7616425353 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 61, "species": [ { "attached": null, "chemical_symbols": [ "Ca" ], "concentration": [ 1 ], "mass": null, "name": "Ca", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Te" ], "concentration": [ 1 ], "mass": null, "name": "Te", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ca", "Te", "O", "O", "O", "Ca", "Te", "O", "O", "O", "Ca", "Te", "O", "O", "O", "Ca", "Te", "O", "O", "O", "Ca", "Te", "O", "O", "O", "Ca", "Te", "O", "O", "O", "Ca", "Te", "O", "O", "O", "Ca", "Te", "O", "O", "O", "Ca", "Te", "O", "O", "O", "Ca", "Te", "O", "O", "O", "Ca", "Te", "O", "O", "O", "Ca", "Te", "O", "O", "O", "O" ] }

-64,296.381484

{ "cartesian_site_positions": [ [ 10, 10, 10.743737462178023 ], [ 10, 10, 9.993428537821977 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H2", "dimension_types": [ 1, 1, 1 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 20, 0, 0 ], [ 0, 20, 0 ], [ 0, 0, 20.737166 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ] }

-31.998199

{ "cartesian_site_positions": [ [ 0, 0, 10 ], [ 2.15232850706, 2.15232850706, 12.15232850706 ], [ 2.15232850706, 2.15232850706, 10 ], [ 0, 2.15232850706, 12.15232850706 ], [ 2.15232850706, -1.3179211084423153e-16, 12.15232850706 ], [ 4.30465701412, 0, 10 ], [ 6.45698552118, 2.15232850706, 12.15232850706 ], [ 6.45698552118, 2.15232850706, 10 ], [ 4.30465701412, 2.15232850706, 12.15232850706 ], [ 6.45698552118, -1.3179211084423153e-16, 12.15232850706 ], [ 0, 4.30465701412, 10 ], [ 2.15232850706, 6.45698552118, 12.15232850706 ], [ 2.15232850706, 6.45698552118, 10 ], [ 0, 6.45698552118, 12.15232850706 ], [ 2.15232850706, 4.30465701412, 12.15232850706 ], [ 4.30465701412, 4.30465701412, 10 ], [ 6.45698552118, 6.45698552118, 12.15232850706 ], [ 6.45698552118, 6.45698552118, 10 ], [ 4.30465701412, 6.45698552118, 12.15232850706 ], [ 6.45698552118, 4.30465701412, 12.15232850706 ], [ 0, -2.6358422168846306e-16, 14.30465701412 ], [ 2.15232850706, 2.1523285070599996, 16.456985521180002 ], [ 2.15232850706, 2.1523285070599996, 14.30465701412 ], [ 0, 2.1523285070599996, 16.456985521180002 ], [ 2.15232850706, -3.953763325326946e-16, 16.456985521180002 ], [ 4.30465701412, -2.6358422168846306e-16, 14.30465701412 ], [ 6.45698552118, 2.1523285070599996, 16.456985521180002 ], [ 6.45698552118, 2.1523285070599996, 14.30465701412 ], [ 4.30465701412, 2.1523285070599996, 16.456985521180002 ], [ 6.45698552118, -3.953763325326946e-16, 16.456985521180002 ], [ 0, 4.30465701412, 14.30465701412 ], [ 2.15232850706, 6.45698552118, 16.456985521180002 ], [ 2.15232850706, 6.45698552118, 14.30465701412 ], [ 0, 6.45698552118, 16.456985521180002 ], [ 2.15232850706, 4.30465701412, 16.456985521180002 ], [ 4.30465701412, 4.30465701412, 14.30465701412 ], [ 6.45698552118, 6.45698552118, 16.456985521180002 ], [ 6.45698552118, 6.45698552118, 14.30465701412 ], [ 4.30465701412, 6.45698552118, 16.456985521180002 ], [ 6.45698552118, 4.30465701412, 16.456985521180002 ], [ 0.46400946717013153, 0.8029324230142383, 19.457570744533037 ], [ 1.5278805802988016, 3.081456950152785, 22.28472575564026 ], [ 2.2286602212357516, 2.2004140800515533, 18.40873066014599 ], [ 0.3607907301045031, 1.7292093506880752, 21.685985922616464 ], [ 2.536644987907675, -0.02904423467289164, 20.135231200979973 ], [ 4.139571555055407, 0.7615751342705572, 18.81171675791843 ], [ 6.47908076654685, 2.5192524583383302, 20.870958253242115 ], [ 7.511758954075304, 2.476266650398254, 19.22576890042021 ], [ 4.788867528172156, 2.705800350319172, 19.951282681420576 ], [ 5.963418431823107, -0.03219890068252657, 19.87091449168241 ], [ -0.15420724966809957, 4.71071059925578, 19.131910393245143 ], [ 2.0096276571913743, 6.8177361021483724, 20.642677710364588 ], [ 1.9836154564639215, 5.996268972417981, 18.802839964964832 ], [ 0.11226065764176205, 7.205837985272461, 20.333774893763678 ], [ 1.6836126051980154, 4.082760933105052, 20.66366205486793 ], [ 3.5628881521788203, 4.303244434708573, 19.00127056061088 ], [ 6.124716294589467, 6.7725512772609076, 20.51532834041362 ], [ 6.563448630571352, 5.97396833457745, 18.77378786257637 ], [ 4.278715630205502, 6.150290260765541, 20.351005097873635 ], [ 7.017667451598948, 4.352001517502488, 21.20065210905312 ], [ 0.26225698657848057, 4.258593175119717, 23.22311666342569 ], [ -0.5134307210960811, 4.385322374769082, 22.56733152663447 ] ], "chemical_formula_anonymous": "AB12C12D37", "chemical_formula_descriptive": "Ca12 Te12 H1 O37", "chemical_formula_reduced": "Ca12HO37Te12", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ca", "H", "O", "Te" ], "elements_ratios": [ 0.1935483870967742, 0.016129032258064516, 0.5967741935483871, 0.1935483870967742 ], "lattice_vectors": [ [ 8.60931402824, 0, 0 ], [ 0, 8.60931402824, 0 ], [ 0, 0, 30.7616425353 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 62, "species": [ { "attached": null, "chemical_symbols": [ "Ca" ], "concentration": [ 1 ], "mass": null, "name": "Ca", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Te" ], "concentration": [ 1 ], "mass": null, "name": "Te", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ca", "Te", "O", "O", "O", "Ca", "Te", "O", "O", "O", "Ca", "Te", "O", "O", "O", "Ca", "Te", "O", "O", "O", "Ca", "Te", "O", "O", "O", "Ca", "Te", "O", "O", "O", "Ca", "Te", "O", "O", "O", "Ca", "Te", "O", "O", "O", "Ca", "Te", "O", "O", "O", "Ca", "Te", "O", "O", "O", "Ca", "Te", "O", "O", "O", "Ca", "Te", "O", "O", "O", "O", "H" ] }

-64,314.422446

-2.041862

001

DickensElectronic2018

{ "cartesian_site_positions": [ [ 0, 0, 10 ], [ 2.000743086905, 2.000743086905, 12.000743086905 ], [ 2.000743086905, 2.000743086905, 10 ], [ 0, 2.000743086905, 12.000743086905 ], [ 2.000743086905, -1.2251018086472015e-16, 12.000743086905 ], [ 4.00148617381, 0, 10 ], [ 6.002229260714999, 2.000743086905, 12.000743086905 ], [ 6.002229260714999, 2.000743086905, 10 ], [ 4.00148617381, 2.000743086905, 12.000743086905 ], [ 6.002229260714999, -1.2251018086472015e-16, 12.000743086905 ], [ 0, 4.00148617381, 10 ], [ 2.000743086905, 6.002229260714999, 12.000743086905 ], [ 2.000743086905, 6.002229260714999, 10 ], [ 0, 6.002229260714999, 12.000743086905 ], [ 2.000743086905, 4.00148617381, 12.000743086905 ], [ 4.00148617381, 4.00148617381, 10 ], [ 6.002229260714999, 6.002229260714999, 12.000743086905 ], [ 6.002229260714999, 6.002229260714999, 10 ], [ 4.00148617381, 6.002229260714999, 12.000743086905 ], [ 6.002229260714999, 4.00148617381, 12.000743086905 ], [ 0, -2.450203617294403e-16, 14.001486173810001 ], [ 2.000743086905, 2.0007430869049996, 16.002229260714998 ], [ 2.000743086905, 2.0007430869049996, 14.001486173810001 ], [ 0, 2.0007430869049996, 16.002229260714998 ], [ 2.000743086905, -3.6753054259416044e-16, 16.002229260714998 ], [ 4.00148617381, -2.450203617294403e-16, 14.001486173810001 ], [ 6.002229260714999, 2.0007430869049996, 16.002229260714998 ], [ 6.002229260714999, 2.0007430869049996, 14.001486173810001 ], [ 4.00148617381, 2.0007430869049996, 16.002229260714998 ], [ 6.002229260714999, -3.6753054259416044e-16, 16.002229260714998 ], [ 0, 4.00148617381, 14.001486173810001 ], [ 2.000743086905, 6.002229260714999, 16.002229260715 ], [ 2.000743086905, 6.002229260714999, 14.001486173810001 ], [ 0, 6.002229260714999, 16.002229260715 ], [ 2.000743086905, 4.00148617381, 16.002229260715 ], [ 4.00148617381, 4.00148617381, 14.001486173810001 ], [ 6.002229260714999, 6.002229260714999, 16.002229260715 ], [ 6.002229260714999, 6.002229260714999, 14.001486173810001 ], [ 4.00148617381, 6.002229260714999, 16.002229260715 ], [ 6.002229260714999, 4.00148617381, 16.002229260715 ], [ -0.12196229811388597, 0.31025385915514375, 18.007115303506364 ], [ 1.751824340768373, 2.05593881552814, 20.113452277470184 ], [ 1.6880614734625792, 2.0361576698026407, 17.97749429392605 ], [ -0.25091032747808734, 1.9664365848623446, 19.957586349028638 ], [ 1.774102100606269, 0.005965390562312258, 19.70094694245543 ], [ 3.9784928243424718, -0.14783850986217775, 18.7696244047332 ], [ 5.8563946817854635, 2.0483699085642453, 20.51473938668811 ], [ 6.218309494489739, 2.033125821931137, 17.913018068308926 ], [ 3.980082717500427, 2.0522843597898883, 19.791189679834606 ], [ 5.853714899783966, 0.08075812279519345, 20.628059478388558 ], [ -0.17797748810456354, 3.8092243628730937, 17.961819130651026 ], [ 1.2929465697075107, 6.041166148576595, 19.768581115729653 ], [ 2.384012856772797, 6.0378618686668375, 18.052304343702243 ], [ -0.17427608307419723, 6.051749951656764, 20.907120191504795 ], [ 1.7632974700094604, 4.075513030501184, 19.697328770596076 ], [ 3.9970398073409616, 4.249294621149941, 18.71063751402978 ], [ 5.964277029371713, 6.044534440233698, 20.78285153253458 ], [ 5.98467427061513, 5.9559460062496665, 17.929144718793633 ], [ 4.190155580516256, 6.026931014501897, 20.22800618078584 ], [ 5.923647727522298, 4.003669716998529, 20.630707324099497 ], [ 2.0410602481258615, 2.0436745906982456, 21.855455891880307 ] ], "chemical_formula_anonymous": "A12B12C37", "chemical_formula_descriptive": "Ca12 Ir12 O37", "chemical_formula_reduced": "Ca12Ir12O37", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ca", "Ir", "O" ], "elements_ratios": [ 0.19672131147540983, 0.19672131147540983, 0.6065573770491803 ], "lattice_vectors": [ [ 8.00297234762, 0, 0 ], [ 0, 8.00297234762, 0 ], [ 0, 0, 30.003715434525 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 61, "species": [ { "attached": null, "chemical_symbols": [ "Ca" ], "concentration": [ 1 ], "mass": null, "name": "Ca", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ca", "Ir", "O", "O", "O", "Ca", "Ir", "O", "O", "O", "Ca", "Ir", "O", "O", "O", "Ca", "Ir", "O", "O", "O", "Ca", "Ir", "O", "O", "O", "Ca", "Ir", "O", "O", "O", "Ca", "Ir", "O", "O", "O", "Ca", "Ir", "O", "O", "O", "Ca", "Ir", "O", "O", "O", "Ca", "Ir", "O", "O", "O", "Ca", "Ir", "O", "O", "O", "Ca", "Ir", "O", "O", "O", "O" ] }

-39,284.192828

{ "cartesian_site_positions": [ [ 10, 10, 10.743737462178023 ], [ 10, 10, 9.993428537821977 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H2", "dimension_types": [ 1, 1, 1 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 20, 0, 0 ], [ 0, 20, 0 ], [ 0, 0, 20.737166 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ] }

-31.998199

{ "cartesian_site_positions": [ [ 0, 0, 10 ], [ 2.000743086905, 2.000743086905, 12.000743086905 ], [ 2.000743086905, 2.000743086905, 10 ], [ 0, 2.000743086905, 12.000743086905 ], [ 2.000743086905, -1.2251018086472015e-16, 12.000743086905 ], [ 4.00148617381, 0, 10 ], [ 6.002229260714999, 2.000743086905, 12.000743086905 ], [ 6.002229260714999, 2.000743086905, 10 ], [ 4.00148617381, 2.000743086905, 12.000743086905 ], [ 6.002229260714999, -1.2251018086472015e-16, 12.000743086905 ], [ 0, 4.00148617381, 10 ], [ 2.000743086905, 6.002229260714999, 12.000743086905 ], [ 2.000743086905, 6.002229260714999, 10 ], [ 0, 6.002229260714999, 12.000743086905 ], [ 2.000743086905, 4.00148617381, 12.000743086905 ], [ 4.00148617381, 4.00148617381, 10 ], [ 6.002229260714999, 6.002229260714999, 12.000743086905 ], [ 6.002229260714999, 6.002229260714999, 10 ], [ 4.00148617381, 6.002229260714999, 12.000743086905 ], [ 6.002229260714999, 4.00148617381, 12.000743086905 ], [ 0, -2.450203617294403e-16, 14.001486173810001 ], [ 2.000743086905, 2.0007430869049996, 16.002229260714998 ], [ 2.000743086905, 2.0007430869049996, 14.001486173810001 ], [ 0, 2.0007430869049996, 16.002229260714998 ], [ 2.000743086905, -3.6753054259416044e-16, 16.002229260714998 ], [ 4.00148617381, -2.450203617294403e-16, 14.001486173810001 ], [ 6.002229260714999, 2.0007430869049996, 16.002229260714998 ], [ 6.002229260714999, 2.0007430869049996, 14.001486173810001 ], [ 4.00148617381, 2.0007430869049996, 16.002229260714998 ], [ 6.002229260714999, -3.6753054259416044e-16, 16.002229260714998 ], [ 0, 4.00148617381, 14.001486173810001 ], [ 2.000743086905, 6.002229260714999, 16.002229260715 ], [ 2.000743086905, 6.002229260714999, 14.001486173810001 ], [ 0, 6.002229260714999, 16.002229260715 ], [ 2.000743086905, 4.00148617381, 16.002229260715 ], [ 4.00148617381, 4.00148617381, 14.001486173810001 ], [ 6.002229260714999, 6.002229260714999, 16.002229260715 ], [ 6.002229260714999, 6.002229260714999, 14.001486173810001 ], [ 4.00148617381, 6.002229260714999, 16.002229260715 ], [ 6.002229260714999, 4.00148617381, 16.002229260715 ], [ -0.214076991928642, 0.35670719298500986, 18.230971906344333 ], [ 1.8485058778766192, 2.089857426966643, 20.075092693392154 ], [ 1.5255724973180305, 2.0358914896743308, 17.983469985298402 ], [ -0.18365045401601485, 2.0427871420628283, 20.078404272766072 ], [ 1.8079752797117294, 0.010754020563024411, 19.77344947521324 ], [ 4.052376298033772, -0.15330086605492635, 18.860804423341964 ], [ 5.910164695219403, 2.093716950681687, 20.54003866766884 ], [ 6.194743309603385, 2.0631402071323692, 17.927146012651747 ], [ 3.986119457981489, 2.0552185785255057, 19.920526234590863 ], [ 5.949268380232283, 0.0663459667439443, 20.446212196319003 ], [ -0.10527407565544596, 3.7846292791811136, 17.89240102328618 ], [ 1.3753879617892455, 6.0466287737944215, 19.774942477454765 ], [ 2.4224880271084053, 6.0421802944609615, 18.05289851009487 ], [ -0.09151386568393043, 6.042138122927371, 20.92485826844957 ], [ 1.8577284140732484, 4.083422157211023, 19.71230093202274 ], [ 4.08440683162692, 4.275786180826521, 18.668486586418293 ], [ 6.046917360753299, 6.006611903324397, 20.79818446592363 ], [ 5.962615040309452, 5.958352241994235, 17.93014483745139 ], [ 4.268720675817734, 5.986495596227121, 20.249552447866968 ], [ 5.966426245960666, 4.004561797640189, 20.808754906126236 ], [ 2.02972786758884, 2.075615565011642, 22.01402819794362 ], [ 1.1271984976875342, 2.0636879002532154, 22.41466733808201 ] ], "chemical_formula_anonymous": "AB12C12D37", "chemical_formula_descriptive": "Ca12 Ir12 H1 O37", "chemical_formula_reduced": "Ca12HIr12O37", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ca", "H", "Ir", "O" ], "elements_ratios": [ 0.1935483870967742, 0.016129032258064516, 0.1935483870967742, 0.5967741935483871 ], "lattice_vectors": [ [ 8.00297234762, 0, 0 ], [ 0, 8.00297234762, 0 ], [ 0, 0, 30.003715434525 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 62, "species": [ { "attached": null, "chemical_symbols": [ "Ca" ], "concentration": [ 1 ], "mass": null, "name": "Ca", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ca", "Ir", "O", "O", "O", "Ca", "Ir", "O", "O", "O", "Ca", "Ir", "O", "O", "O", "Ca", "Ir", "O", "O", "O", "Ca", "Ir", "O", "O", "O", "Ca", "Ir", "O", "O", "O", "Ca", "Ir", "O", "O", "O", "Ca", "Ir", "O", "O", "O", "Ca", "Ir", "O", "O", "O", "Ca", "Ir", "O", "O", "O", "Ca", "Ir", "O", "O", "O", "Ca", "Ir", "O", "O", "O", "O", "H" ] }

-39,301.593268

-1.40134

001

DickensElectronic2018

{ "cartesian_site_positions": [ [ 0, 0, 10 ], [ 2.025296013655, 2.025296013655, 12.025296013655002 ], [ 2.025296013655, 2.025296013655, 10 ], [ 0, 2.025296013655, 12.025296013655002 ], [ 2.025296013655, -1.240136140224245e-16, 12.025296013655002 ], [ 4.05059202731, 0, 10 ], [ 6.075888040964999, 2.025296013655, 12.025296013655002 ], [ 6.075888040964999, 2.025296013655, 10 ], [ 4.05059202731, 2.025296013655, 12.025296013655002 ], [ 6.075888040964999, -1.240136140224245e-16, 12.025296013655002 ], [ 0, 4.05059202731, 10 ], [ 2.025296013655, 6.075888040964999, 12.025296013655002 ], [ 2.025296013655, 6.075888040964999, 10 ], [ 0, 6.075888040964999, 12.025296013655002 ], [ 2.025296013655, 4.05059202731, 12.025296013655002 ], [ 4.05059202731, 4.05059202731, 10 ], [ 6.075888040964999, 6.075888040964999, 12.025296013655002 ], [ 6.075888040964999, 6.075888040964999, 10 ], [ 4.05059202731, 6.075888040964999, 12.025296013655002 ], [ 6.075888040964999, 4.05059202731, 12.025296013655002 ], [ 0, -2.48027228044849e-16, 14.050592027310001 ], [ 2.025296013655, 2.0252960136549993, 16.075888040964998 ], [ 2.025296013655, 2.0252960136549993, 14.050592027310001 ], [ 0, 2.0252960136549993, 16.075888040964998 ], [ 2.025296013655, -3.720408420672735e-16, 16.075888040964998 ], [ 4.05059202731, -2.48027228044849e-16, 14.050592027310001 ], [ 6.075888040964999, 2.0252960136549993, 16.075888040964998 ], [ 6.075888040964999, 2.0252960136549993, 14.050592027310001 ], [ 4.05059202731, 2.0252960136549993, 16.075888040964998 ], [ 6.075888040964999, -3.720408420672735e-16, 16.075888040964998 ], [ 0, 4.05059202731, 14.050592027310001 ], [ 2.025296013655, 6.075888040964999, 16.075888040964998 ], [ 2.025296013655, 6.075888040964999, 14.050592027310001 ], [ 0, 6.075888040964999, 16.075888040964998 ], [ 2.025296013655, 4.05059202731, 16.075888040964998 ], [ 4.05059202731, 4.05059202731, 14.050592027310001 ], [ 6.075888040964999, 6.075888040964999, 16.075888040964998 ], [ 6.075888040964999, 6.075888040964999, 14.050592027310001 ], [ 4.05059202731, 6.075888040964999, 16.075888040964998 ], [ 6.075888040964999, 4.05059202731, 16.075888040964998 ], [ 0.023480670080726764, 0.02197706296642076, 18.271326408945974 ], [ 2.0251900644661713, 2.0253466361724763, 20.45214231524781 ], [ 2.025302249148618, 2.025340719821571, 18.054850359374623 ], [ 0.001072184824461129, 2.024722682896202, 19.951497998075897 ], [ 2.0259768731140535, 0.0009224542917504582, 19.952207049941354 ], [ 4.027113216598352, 0.022014054143358556, 18.271153823578203 ], [ 6.075745059076935, 2.0253721060734877, 20.395356944758674 ], [ 6.075906505050098, 2.025284361062493, 18.049907444889413 ], [ 4.049682407490654, 2.025014382567271, 19.951596781928934 ], [ 6.07667708578196, 0.003135886683741145, 20.28106641434148 ], [ 0.02345527433002285, 4.028593540943041, 18.27147286583765 ], [ 2.0251471352973187, 6.075961974138927, 20.396463401041462 ], [ 2.02535629525536, 6.075918980537502, 18.050283587365172 ], [ 0.003606624940933895, 6.075347462462441, 20.283773392873194 ], [ 2.0259374372866237, 4.049569119633961, 19.95216444614162 ], [ 4.027090034887197, 4.028613695817652, 18.271259393578283 ], [ 6.075736636310339, 6.075968290604276, 20.4830132206966 ], [ 6.075583294477865, 6.076186601675804, 18.044807736691943 ], [ 4.047172077405199, 6.07510557663717, 20.28383952151995 ], [ 6.077304162194442, 4.047356432164351, 20.28100851665811 ], [ 2.0251302655404237, 2.0253785550190404, 22.25989724803767 ] ], "chemical_formula_anonymous": "A12B12C37", "chemical_formula_descriptive": "Sr12 Pd12 O37", "chemical_formula_reduced": "O37Pd12Sr12", "dimension_types": [ 1, 1, 1 ], "elements": [ "O", "Pd", "Sr" ], "elements_ratios": [ 0.6065573770491803, 0.19672131147540983, 0.19672131147540983 ], "lattice_vectors": [ [ 8.10118405462, 0, 0 ], [ 0, 8.10118405462, 0 ], [ 0, 0, 30.126480068275 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 61, "species": [ { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sr" ], "concentration": [ 1 ], "mass": null, "name": "Sr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Sr", "Pd", "O", "O", "O", "Sr", "Pd", "O", "O", "O", "Sr", "Pd", "O", "O", "O", "Sr", "Pd", "O", "O", "O", "Sr", "Pd", "O", "O", "O", "Sr", "Pd", "O", "O", "O", "Sr", "Pd", "O", "O", "O", "Sr", "Pd", "O", "O", "O", "Sr", "Pd", "O", "O", "O", "Sr", "Pd", "O", "O", "O", "Sr", "Pd", "O", "O", "O", "Sr", "Pd", "O", "O", "O", "O" ] }

-39,855.528657

{ "cartesian_site_positions": [ [ 10, 10, 10.743737462178023 ], [ 10, 10, 9.993428537821977 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H2", "dimension_types": [ 1, 1, 1 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 20, 0, 0 ], [ 0, 20, 0 ], [ 0, 0, 20.737166 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ] }

-31.998199

{ "cartesian_site_positions": [ [ 0, 0, 10 ], [ 2.025296013655, 2.025296013655, 12.025296013655002 ], [ 2.025296013655, 2.025296013655, 10 ], [ 0, 2.025296013655, 12.025296013655002 ], [ 2.025296013655, -1.240136140224245e-16, 12.025296013655002 ], [ 4.05059202731, 0, 10 ], [ 6.075888040964999, 2.025296013655, 12.025296013655002 ], [ 6.075888040964999, 2.025296013655, 10 ], [ 4.05059202731, 2.025296013655, 12.025296013655002 ], [ 6.075888040964999, -1.240136140224245e-16, 12.025296013655002 ], [ 0, 4.05059202731, 10 ], [ 2.025296013655, 6.075888040964999, 12.025296013655002 ], [ 2.025296013655, 6.075888040964999, 10 ], [ 0, 6.075888040964999, 12.025296013655002 ], [ 2.025296013655, 4.05059202731, 12.025296013655002 ], [ 4.05059202731, 4.05059202731, 10 ], [ 6.075888040964999, 6.075888040964999, 12.025296013655002 ], [ 6.075888040964999, 6.075888040964999, 10 ], [ 4.05059202731, 6.075888040964999, 12.025296013655002 ], [ 6.075888040964999, 4.05059202731, 12.025296013655002 ], [ 0, -2.48027228044849e-16, 14.050592027310001 ], [ 2.025296013655, 2.0252960136549993, 16.075888040964998 ], [ 2.025296013655, 2.0252960136549993, 14.050592027310001 ], [ 0, 2.0252960136549993, 16.075888040964998 ], [ 2.025296013655, -3.720408420672735e-16, 16.075888040964998 ], [ 4.05059202731, -2.48027228044849e-16, 14.050592027310001 ], [ 6.075888040964999, 2.0252960136549993, 16.075888040964998 ], [ 6.075888040964999, 2.0252960136549993, 14.050592027310001 ], [ 4.05059202731, 2.0252960136549993, 16.075888040964998 ], [ 6.075888040964999, -3.720408420672735e-16, 16.075888040964998 ], [ 0, 4.05059202731, 14.050592027310001 ], [ 2.025296013655, 6.075888040964999, 16.075888040964998 ], [ 2.025296013655, 6.075888040964999, 14.050592027310001 ], [ 0, 6.075888040964999, 16.075888040964998 ], [ 2.025296013655, 4.05059202731, 16.075888040964998 ], [ 4.05059202731, 4.05059202731, 14.050592027310001 ], [ 6.075888040964999, 6.075888040964999, 16.075888040964998 ], [ 6.075888040964999, 6.075888040964999, 14.050592027310001 ], [ 4.05059202731, 6.075888040964999, 16.075888040964998 ], [ 6.075888040964999, 4.05059202731, 16.075888040964998 ], [ -0.028958791454521574, 0.036827332697672376, 18.26424138832507 ], [ 2.0351903745507487, 2.0142789080373418, 20.308519941726445 ], [ 1.9489523936774642, 2.0824918171273272, 18.081392223594776 ], [ -0.0051547559765437855, 2.032464556220089, 20.014626454455648 ], [ 2.0613484231506254, -0.01827606887014205, 19.929244804118763 ], [ 4.054273591526544, -0.020956968261309925, 18.221462744660325 ], [ 6.044139649751237, 2.028054824935844, 20.391646866168475 ], [ 6.137873504763036, 1.9807136105625864, 18.04746178287353 ], [ 4.071154995802449, 1.9935064383379413, 19.930014864527678 ], [ 6.12676543807271, -0.0021821350218712903, 20.248482688369094 ], [ 0.028806344201460173, 4.018601064059672, 18.26402410057342 ], [ 2.014063130148675, 6.0844950445730435, 20.390253919111316 ], [ 2.0763824008447345, 6.02055552735364, 18.0474274105785 ], [ 0.005109193164982617, 6.034884649517422, 20.351195212471 ], [ 2.0700349640148765, 4.053633548846119, 19.958687177534596 ], [ 4.036969799113925, 4.055347836700736, 18.222490180556868 ], [ 6.059075263623894, 6.077247292771499, 20.480672306310815 ], [ 6.047443543450596, 6.118300494053144, 18.051055806917546 ], [ 4.052160420541554, 6.041449427776654, 20.272059029218752 ], [ 6.119909873020332, 4.045096713953268, 20.251094672502422 ], [ 2.062548215188413, 2.0079199974436834, 22.274813822598613 ], [ 1.1989502995902923, 2.4185188268914968, 22.52323677209494 ] ], "chemical_formula_anonymous": "AB12C12D37", "chemical_formula_descriptive": "Sr12 Pd12 H1 O37", "chemical_formula_reduced": "HO37Pd12Sr12", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "O", "Pd", "Sr" ], "elements_ratios": [ 0.016129032258064516, 0.5967741935483871, 0.1935483870967742, 0.1935483870967742 ], "lattice_vectors": [ [ 8.10118405462, 0, 0 ], [ 0, 8.10118405462, 0 ], [ 0, 0, 30.126480068275 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 62, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sr" ], "concentration": [ 1 ], "mass": null, "name": "Sr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Sr", "Pd", "O", "O", "O", "Sr", "Pd", "O", "O", "O", "Sr", "Pd", "O", "O", "O", "Sr", "Pd", "O", "O", "O", "Sr", "Pd", "O", "O", "O", "Sr", "Pd", "O", "O", "O", "Sr", "Pd", "O", "O", "O", "Sr", "Pd", "O", "O", "O", "Sr", "Pd", "O", "O", "O", "Sr", "Pd", "O", "O", "O", "Sr", "Pd", "O", "O", "O", "Sr", "Pd", "O", "O", "O", "O", "H" ] }

-39,873.90857

-2.380813

001

DickensElectronic2018

{ "cartesian_site_positions": [ [ 0, 0, 10 ], [ 2.098737482655, 2.098737482655, 12.098737482655 ], [ 2.098737482655, 2.098737482655, 10 ], [ 0, 2.098737482655, 12.098737482655 ], [ 2.098737482655, -1.2851060701920097e-16, 12.098737482655 ], [ 4.19747496531, 0, 10 ], [ 6.296212447964999, 2.098737482655, 12.098737482655 ], [ 6.296212447964999, 2.098737482655, 10 ], [ 4.19747496531, 2.098737482655, 12.098737482655 ], [ 6.296212447964999, -1.2851060701920097e-16, 12.098737482655 ], [ 0, 4.19747496531, 10 ], [ 2.098737482655, 6.296212447964999, 12.098737482655 ], [ 2.098737482655, 6.296212447964999, 10 ], [ 0, 6.296212447964999, 12.098737482655 ], [ 2.098737482655, 4.19747496531, 12.098737482655 ], [ 4.19747496531, 4.19747496531, 10 ], [ 6.296212447964999, 6.296212447964999, 12.098737482655 ], [ 6.296212447964999, 6.296212447964999, 10 ], [ 4.19747496531, 6.296212447964999, 12.098737482655 ], [ 6.296212447964999, 4.19747496531, 12.098737482655 ], [ 0, -2.5702121403840194e-16, 14.19747496531 ], [ 2.098737482655, 2.0987374826549994, 16.296212447964997 ], [ 2.098737482655, 2.0987374826549994, 14.19747496531 ], [ 0, 2.0987374826549994, 16.296212447964997 ], [ 2.098737482655, -3.8553182105760293e-16, 16.296212447964997 ], [ 4.19747496531, -2.5702121403840194e-16, 14.19747496531 ], [ 6.296212447964999, 2.0987374826549994, 16.296212447964997 ], [ 6.296212447964999, 2.0987374826549994, 14.19747496531 ], [ 4.19747496531, 2.0987374826549994, 16.296212447964997 ], [ 6.296212447964999, -3.8553182105760293e-16, 16.296212447964997 ], [ 0, 4.19747496531, 14.19747496531 ], [ 2.098737482655, 6.296212447964999, 16.296212447965 ], [ 2.098737482655, 6.296212447964999, 14.19747496531 ], [ 0, 6.296212447964999, 16.296212447965 ], [ 2.098737482655, 4.19747496531, 16.296212447965 ], [ 4.19747496531, 4.19747496531, 14.19747496531 ], [ 6.296212447964999, 6.296212447964999, 16.296212447965 ], [ 6.296212447964999, 6.296212447964999, 14.19747496531 ], [ 4.19747496531, 6.296212447964999, 16.296212447965 ], [ 6.296212447964999, 4.19747496531, 16.296212447965 ], [ 0.18691860684042677, 0.29727052782011776, 18.76375497359855 ], [ 2.221140219429743, 2.114336823459449, 20.906870286396433 ], [ 1.6822420266918323, 2.094837430062872, 18.356957548026752 ], [ 0.039473075946227586, 2.1241966156513317, 20.479827123057266 ], [ 2.15396162993909, 0.02412042213789022, 20.19743034964287 ], [ 4.202884175410992, -0.11605743552523796, 18.825432926452784 ], [ 6.324561968582022, 2.1089272844649654, 20.418434591502766 ], [ 6.672731027334083, 2.1017821451058594, 18.43507336830568 ], [ 4.2400839021070125, 2.109739934130717, 19.935969802762337 ], [ 6.318154030350813, 0.022189310681584102, 20.268370717179486 ], [ 0.18055370389936876, 3.914451118419049, 18.765467587959375 ], [ 2.1202003075018143, 6.306576084601325, 20.434847362234894 ], [ 2.3289108626324837, 6.3257889602706125, 18.42917781698602 ], [ 0.03950529875463948, 6.298414110076484, 20.168710872651502 ], [ 2.158443418398858, 4.194674211677336, 20.17171105598213 ], [ 4.211106486863371, 4.339256394804443, 18.822604180558614 ], [ 6.367058604085413, 6.3089814121184205, 20.382031267555917 ], [ 5.997550944475981, 6.315014985073012, 18.417439078110235 ], [ 4.216366009812298, 6.318314069369039, 20.471993305848027 ], [ 6.308233416527855, 4.196274245550277, 20.253224409176138 ], [ 2.5219593537301255, 2.1382812875737147, 22.67066519587341 ] ], "chemical_formula_anonymous": "A12B12C37", "chemical_formula_descriptive": "La12 Zr12 O37", "chemical_formula_reduced": "La12O37Zr12", "dimension_types": [ 1, 1, 1 ], "elements": [ "La", "O", "Zr" ], "elements_ratios": [ 0.19672131147540983, 0.6065573770491803, 0.19672131147540983 ], "lattice_vectors": [ [ 8.39494993062, 0, 0 ], [ 0, 8.39494993062, 0 ], [ 0, 0, 30.493687413275 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 61, "species": [ { "attached": null, "chemical_symbols": [ "La" ], "concentration": [ 1 ], "mass": null, "name": "La", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Zr" ], "concentration": [ 1 ], "mass": null, "name": "Zr", "nattached": null, "original_name": null } ], "species_at_sites": [ "La", "Zr", "O", "O", "O", "La", "Zr", "O", "O", "O", "La", "Zr", "O", "O", "O", "La", "Zr", "O", "O", "O", "La", "Zr", "O", "O", "O", "La", "Zr", "O", "O", "O", "La", "Zr", "O", "O", "O", "La", "Zr", "O", "O", "O", "La", "Zr", "O", "O", "O", "La", "Zr", "O", "O", "O", "La", "Zr", "O", "O", "O", "La", "Zr", "O", "O", "O", "O" ] }

-49,354.055259

{ "cartesian_site_positions": [ [ 10, 10, 10.743737462178023 ], [ 10, 10, 9.993428537821977 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H2", "dimension_types": [ 1, 1, 1 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 20, 0, 0 ], [ 0, 20, 0 ], [ 0, 0, 20.737166 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ] }

-31.998199

{ "cartesian_site_positions": [ [ 0, 0, 10 ], [ 2.098737482655, 2.098737482655, 12.098737482655 ], [ 2.098737482655, 2.098737482655, 10 ], [ 0, 2.098737482655, 12.098737482655 ], [ 2.098737482655, -1.2851060701920097e-16, 12.098737482655 ], [ 4.19747496531, 0, 10 ], [ 6.296212447964999, 2.098737482655, 12.098737482655 ], [ 6.296212447964999, 2.098737482655, 10 ], [ 4.19747496531, 2.098737482655, 12.098737482655 ], [ 6.296212447964999, -1.2851060701920097e-16, 12.098737482655 ], [ 0, 4.19747496531, 10 ], [ 2.098737482655, 6.296212447964999, 12.098737482655 ], [ 2.098737482655, 6.296212447964999, 10 ], [ 0, 6.296212447964999, 12.098737482655 ], [ 2.098737482655, 4.19747496531, 12.098737482655 ], [ 4.19747496531, 4.19747496531, 10 ], [ 6.296212447964999, 6.296212447964999, 12.098737482655 ], [ 6.296212447964999, 6.296212447964999, 10 ], [ 4.19747496531, 6.296212447964999, 12.098737482655 ], [ 6.296212447964999, 4.19747496531, 12.098737482655 ], [ 0, -2.5702121403840194e-16, 14.19747496531 ], [ 2.098737482655, 2.0987374826549994, 16.296212447964997 ], [ 2.098737482655, 2.0987374826549994, 14.19747496531 ], [ 0, 2.0987374826549994, 16.296212447964997 ], [ 2.098737482655, -3.8553182105760293e-16, 16.296212447964997 ], [ 4.19747496531, -2.5702121403840194e-16, 14.19747496531 ], [ 6.296212447964999, 2.0987374826549994, 16.296212447964997 ], [ 6.296212447964999, 2.0987374826549994, 14.19747496531 ], [ 4.19747496531, 2.0987374826549994, 16.296212447964997 ], [ 6.296212447964999, -3.8553182105760293e-16, 16.296212447964997 ], [ 0, 4.19747496531, 14.19747496531 ], [ 2.098737482655, 6.296212447964999, 16.296212447965 ], [ 2.098737482655, 6.296212447964999, 14.19747496531 ], [ 0, 6.296212447964999, 16.296212447965 ], [ 2.098737482655, 4.19747496531, 16.296212447965 ], [ 4.19747496531, 4.19747496531, 14.19747496531 ], [ 6.296212447964999, 6.296212447964999, 16.296212447965 ], [ 6.296212447964999, 6.296212447964999, 14.19747496531 ], [ 4.19747496531, 6.296212447964999, 16.296212447965 ], [ 6.296212447964999, 4.19747496531, 16.296212447965 ], [ 0.11201053194169232, 0.2562155132891341, 18.71920632664686 ], [ 2.1787209427815575, 2.1098937896232868, 20.65826535913649 ], [ 1.7563707741148489, 2.1024182686868342, 18.40658270957586 ], [ 0.042719712234217666, 2.1248531866321425, 20.422110943184606 ], [ 2.131202410999519, 0.027226911976204814, 20.165218906969322 ], [ 4.216828774238256, -0.16493056054990635, 18.759321931036794 ], [ 6.314335445210126, 2.1094337749098546, 20.40917378032355 ], [ 6.6528547576590835, 2.083388571289852, 18.412400877935987 ], [ 4.22449830605776, 2.1085336852082137, 19.95846670737819 ], [ 6.332988503332591, 0.015779750046922038, 20.216709933380088 ], [ 0.10852981810330681, 3.9571437999390175, 18.710868501925233 ], [ 2.115844655898684, 6.310841129618154, 20.428750866735196 ], [ 2.4228503189837047, 6.333718606521415, 18.417896615902315 ], [ 0.03149528091272157, 6.309711052187002, 19.955714291022428 ], [ 2.139630279101422, 4.198135481250204, 20.14397551594729 ], [ 4.221524331447705, 4.394056644236244, 18.763397942069716 ], [ 6.369495661316438, 6.3133817573692355, 20.413918291489814 ], [ 5.946158610615054, 6.329919594916257, 18.41570538875962 ], [ 4.216010426748026, 6.322259798459911, 20.489761150029832 ], [ 6.322336254275775, 4.203989036913358, 20.16096048580613 ], [ 2.3731746283295045, 2.0930137212904136, 22.604439857679324 ], [ 2.1031162044288814, 2.121165152185452, 23.537906650994856 ] ], "chemical_formula_anonymous": "AB12C12D37", "chemical_formula_descriptive": "La12 Zr12 H1 O37", "chemical_formula_reduced": "HLa12O37Zr12", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "La", "O", "Zr" ], "elements_ratios": [ 0.016129032258064516, 0.1935483870967742, 0.5967741935483871, 0.1935483870967742 ], "lattice_vectors": [ [ 8.39494993062, 0, 0 ], [ 0, 8.39494993062, 0 ], [ 0, 0, 30.493687413275 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 62, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "La" ], "concentration": [ 1 ], "mass": null, "name": "La", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Zr" ], "concentration": [ 1 ], "mass": null, "name": "Zr", "nattached": null, "original_name": null } ], "species_at_sites": [ "La", "Zr", "O", "O", "O", "La", "Zr", "O", "O", "O", "La", "Zr", "O", "O", "O", "La", "Zr", "O", "O", "O", "La", "Zr", "O", "O", "O", "La", "Zr", "O", "O", "O", "La", "Zr", "O", "O", "O", "La", "Zr", "O", "O", "O", "La", "Zr", "O", "O", "O", "La", "Zr", "O", "O", "O", "La", "Zr", "O", "O", "O", "La", "Zr", "O", "O", "O", "O", "H" ] }

-49,369.749727

0.304632

001

DickensElectronic2018

{ "cartesian_site_positions": [ [ 0, 0, 9.999999999999998 ], [ 2.16065715496, 2.16065715496, 12.160657154959997 ], [ 2.16065715496, 2.16065715496, 9.999999999999998 ], [ 0, 2.16065715496, 12.160657154959997 ], [ 2.16065715496, -1.3230209344382954e-16, 12.160657154959997 ], [ 4.32131430992, 0, 9.999999999999998 ], [ 6.48197146488, 2.16065715496, 12.160657154959997 ], [ 6.48197146488, 2.16065715496, 9.999999999999998 ], [ 4.32131430992, 2.16065715496, 12.160657154959997 ], [ 6.48197146488, -1.3230209344382954e-16, 12.160657154959997 ], [ 0, 4.32131430992, 9.999999999999998 ], [ 2.16065715496, 6.48197146488, 12.160657154959999 ], [ 2.16065715496, 6.48197146488, 9.999999999999998 ], [ 0, 6.48197146488, 12.160657154959999 ], [ 2.16065715496, 4.32131430992, 12.160657154959999 ], [ 4.32131430992, 4.32131430992, 9.999999999999998 ], [ 6.48197146488, 6.48197146488, 12.160657154959999 ], [ 6.48197146488, 6.48197146488, 9.999999999999998 ], [ 4.32131430992, 6.48197146488, 12.160657154959999 ], [ 6.48197146488, 4.32131430992, 12.160657154959999 ], [ 0, -2.646041868876591e-16, 14.321314309919998 ], [ 2.16065715496, 2.1606571549599995, 16.481971464879997 ], [ 2.16065715496, 2.1606571549599995, 14.321314309919998 ], [ 0, 2.1606571549599995, 16.481971464879997 ], [ 2.16065715496, -3.9690628033148863e-16, 16.481971464879997 ], [ 4.32131430992, -2.646041868876591e-16, 14.321314309919998 ], [ 6.48197146488, 2.1606571549599995, 16.481971464879997 ], [ 6.48197146488, 2.1606571549599995, 14.321314309919998 ], [ 4.32131430992, 2.1606571549599995, 16.481971464879997 ], [ 6.48197146488, -3.9690628033148863e-16, 16.481971464879997 ], [ 0, 4.32131430992, 14.321314309919998 ], [ 2.16065715496, 6.48197146488, 16.481971464879997 ], [ 2.16065715496, 6.48197146488, 14.321314309919998 ], [ 0, 6.48197146488, 16.481971464879997 ], [ 2.16065715496, 4.32131430992, 16.481971464879997 ], [ 4.32131430992, 4.32131430992, 14.321314309919998 ], [ 6.48197146488, 6.48197146488, 16.481971464879997 ], [ 6.48197146488, 6.48197146488, 14.321314309919998 ], [ 4.32131430992, 6.48197146488, 16.481971464879997 ], [ 6.48197146488, 4.32131430992, 16.481971464879997 ], [ -0.0017599675680970775, -0.001739500386513984, 18.918531466777488 ], [ 2.160660165423823, 2.160625857522417, 21.085893591787684 ], [ 2.1606568401253816, 2.1606832217810625, 18.90740258624418 ], [ -0.10981712300610397, 2.1606522470505016, 20.49559873264837 ], [ 2.1606589431817538, -0.10973398291412954, 20.495634369445618 ], [ 4.323074220988385, -0.0017352642297247837, 18.918540891491325 ], [ 6.481922924180885, 2.160649222091276, 20.959962957456792 ], [ 6.4819753842274555, 2.1606514229020513, 18.61103962255763 ], [ 4.431196621740592, 2.160651219185676, 20.49558220248824 ], [ 6.481975067792862, -0.041443842600630935, 20.565003763731507 ], [ -0.0017426788229464064, 4.323051695744992, 18.918553241801796 ], [ 2.160668111434052, 6.481799816306944, 20.959999882247182 ], [ 2.1606592939136338, 6.481957429473217, 18.611003351708476 ], [ -0.041504500693616254, 6.481977915627702, 20.5650031252798 ], [ 2.160658183050423, 4.431300910979206, 20.49572998325375 ], [ 4.323056856973734, 4.323047272902986, 18.918562817143204 ], [ 6.481981942601765, 6.481960123567823, 20.962385980488108 ], [ 6.48196606569614, 6.481976971806043, 18.615677472100558 ], [ 4.3628112255353315, 6.481976451313303, 20.56500629359774 ], [ 6.481974659149839, 4.36276182253876, 20.56499884905901 ], [ 2.1606635823681386, 2.160660726482817, 23.10869573286485 ] ], "chemical_formula_anonymous": "A12B12C37", "chemical_formula_descriptive": "Sr12 Tl12 O37", "chemical_formula_reduced": "O37Sr12Tl12", "dimension_types": [ 1, 1, 1 ], "elements": [ "O", "Sr", "Tl" ], "elements_ratios": [ 0.6065573770491803, 0.19672131147540983, 0.19672131147540983 ], "lattice_vectors": [ [ 8.64262861984, 0, 0 ], [ 0, 8.64262861984, 0 ], [ 0, 0, 30.803285774800003 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 61, "species": [ { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sr" ], "concentration": [ 1 ], "mass": null, "name": "Sr", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Tl" ], "concentration": [ 1 ], "mass": null, "name": "Tl", "nattached": null, "original_name": null } ], "species_at_sites": [ "Sr", "Tl", "O", "O", "O", "Sr", "Tl", "O", "O", "O", "Sr", "Tl", "O", "O", "O", "Sr", "Tl", "O", "O", "O", "Sr", "Tl", "O", "O", "O", "Sr", "Tl", "O", "O", "O", "Sr", "Tl", "O", "O", "O", "Sr", "Tl", "O", "O", "O", "Sr", "Tl", "O", "O", "O", "Sr", "Tl", "O", "O", "O", "Sr", "Tl", "O", "O", "O", "Sr", "Tl", "O", "O", "O", "O" ] }

-43,516.648674

{ "cartesian_site_positions": [ [ 10, 10, 10.743737462178023 ], [ 10, 10, 9.993428537821977 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H2", "dimension_types": [ 1, 1, 1 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 20, 0, 0 ], [ 0, 20, 0 ], [ 0, 0, 20.737166 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ] }

-31.998199

{ "cartesian_site_positions": [ [ 0, 0, 9.999999999999998 ], [ 2.16065715496, 2.16065715496, 12.160657154959997 ], [ 2.16065715496, 2.16065715496, 9.999999999999998 ], [ 0, 2.16065715496, 12.160657154959997 ], [ 2.16065715496, -1.3230209344382954e-16, 12.160657154959997 ], [ 4.32131430992, 0, 9.999999999999998 ], [ 6.48197146488, 2.16065715496, 12.160657154959997 ], [ 6.48197146488, 2.16065715496, 9.999999999999998 ], [ 4.32131430992, 2.16065715496, 12.160657154959997 ], [ 6.48197146488, -1.3230209344382954e-16, 12.160657154959997 ], [ 0, 4.32131430992, 9.999999999999998 ], [ 2.16065715496, 6.48197146488, 12.160657154959999 ], [ 2.16065715496, 6.48197146488, 9.999999999999998 ], [ 0, 6.48197146488, 12.160657154959999 ], [ 2.16065715496, 4.32131430992, 12.160657154959999 ], [ 4.32131430992, 4.32131430992, 9.999999999999998 ], [ 6.48197146488, 6.48197146488, 12.160657154959999 ], [ 6.48197146488, 6.48197146488, 9.999999999999998 ], [ 4.32131430992, 6.48197146488, 12.160657154959999 ], [ 6.48197146488, 4.32131430992, 12.160657154959999 ], [ 0, -2.646041868876591e-16, 14.321314309919998 ], [ 2.16065715496, 2.1606571549599995, 16.481971464879997 ], [ 2.16065715496, 2.1606571549599995, 14.321314309919998 ], [ 0, 2.1606571549599995, 16.481971464879997 ], [ 2.16065715496, -3.9690628033148863e-16, 16.481971464879997 ], [ 4.32131430992, -2.646041868876591e-16, 14.321314309919998 ], [ 6.48197146488, 2.1606571549599995, 16.481971464879997 ], [ 6.48197146488, 2.1606571549599995, 14.321314309919998 ], [ 4.32131430992, 2.1606571549599995, 16.481971464879997 ], [ 6.48197146488, -3.9690628033148863e-16, 16.481971464879997 ], [ 0, 4.32131430992, 14.321314309919998 ], [ 2.16065715496, 6.48197146488, 16.481971464879997 ], [ 2.16065715496, 6.48197146488, 14.321314309919998 ], [ 0, 6.48197146488, 16.481971464879997 ], [ 2.16065715496, 4.32131430992, 16.481971464879997 ], [ 4.32131430992, 4.32131430992, 14.321314309919998 ], [ 6.48197146488, 6.48197146488, 16.481971464879997 ], [ 6.48197146488, 6.48197146488, 14.321314309919998 ], [ 4.32131430992, 6.48197146488, 16.481971464879997 ], [ 6.48197146488, 4.32131430992, 16.481971464879997 ], [ 0.0006209373828126, 0.0038244589059090784, 18.91987499214313 ], [ 2.190751907356695, 2.136663550297788, 21.08809101846436 ], [ 2.160313377054905, 2.1610164079358736, 18.799365713565145 ], [ -0.09087860405849672, 2.1671581795813335, 20.5563781964553 ], [ 2.1635007749225856, -0.08560455175320265, 20.505254171324694 ], [ 4.320385279000425, 0.0006390889059701491, 18.91588767982445 ], [ 6.466079840205053, 2.158196031864448, 20.951169609955418 ], [ 6.492674163009976, 2.161860213260491, 18.608364798917883 ], [ 4.3999401854524836, 2.1575372491694007, 20.50735943070008 ], [ 6.4817811015789175, -0.03145037076002275, 20.56297836269846 ], [ 0.0019371401354940504, 4.3183676759313965, 18.921333064300892 ], [ 2.164028043666549, 6.4892768588951775, 20.955316093942155 ], [ 2.158780632990831, 6.475873085904594, 18.60883957714056 ], [ -0.035818408988801745, 6.484945108050896, 20.56812883929925 ], [ 2.1554562443685215, 4.411504806275069, 20.537818532377543 ], [ 4.318336465058425, 4.320640889162677, 18.918705985195164 ], [ 6.480347312142698, 6.482870284690028, 20.961298726052895 ], [ 6.4821136978733165, 6.4812295714280905, 18.61664343239982 ], [ 4.356846793642543, 6.48129730857953, 20.562778327478053 ], [ 6.478970264435173, 4.352377179159243, 20.56758455159942 ], [ 2.1794742113198025, 2.156078063173072, 23.21347231527326 ], [ 1.3365310232908323, 2.5999690962803483, 23.46247143375612 ] ], "chemical_formula_anonymous": "AB12C12D37", "chemical_formula_descriptive": "Sr12 Tl12 H1 O37", "chemical_formula_reduced": "HO37Sr12Tl12", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "O", "Sr", "Tl" ], "elements_ratios": [ 0.016129032258064516, 0.5967741935483871, 0.1935483870967742, 0.1935483870967742 ], "lattice_vectors": [ [ 8.64262861984, 0, 0 ], [ 0, 8.64262861984, 0 ], [ 0, 0, 30.803285774800003 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 62, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sr" ], "concentration": [ 1 ], "mass": null, "name": "Sr", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Tl" ], "concentration": [ 1 ], "mass": null, "name": "Tl", "nattached": null, "original_name": null } ], "species_at_sites": [ "Sr", "Tl", "O", "O", "O", "Sr", "Tl", "O", "O", "O", "Sr", "Tl", "O", "O", "O", "Sr", "Tl", "O", "O", "O", "Sr", "Tl", "O", "O", "O", "Sr", "Tl", "O", "O", "O", "Sr", "Tl", "O", "O", "O", "Sr", "Tl", "O", "O", "O", "Sr", "Tl", "O", "O", "O", "Sr", "Tl", "O", "O", "O", "Sr", "Tl", "O", "O", "O", "Sr", "Tl", "O", "O", "O", "O", "H" ] }

-43,535.651039

-3.003265

001