chemical_formula_hill
string
chemical_formula_reduced
string
chemical_formula_anonymous
string
atomic_numbers
list
elements
list
elements_ratios
list
nelements
int32
nsites
int32
cell
list
positions
list
pbc
list
dimension_types
list
nperiodic_dimensions
int32
structure_hash
string
multiplicity
int32
software
string
method
string
adsorption_energy
float64
atomic_forces
list
atomization_energy
float64
cauchy_stress
list
cauchy_stress_volume_normalized
bool
electronic_band_gap
float64
electronic_band_gap_type
string
energy
float64
formation_energy
float64
max_force_norm
float64
mean_force_norm
float64
property_object_metadata
string
property_object_metadata_id
string
property_object_last_modified
timestamp[ns]
property_object_hash
string
property_object_id
string
configuration_metadata
string
configuration_metadata_id
string
configuration_labels
list
configuration_names
list
configuration_dataset_ids
list
configuration_last_modified
timestamp[ns]
configuration_hash
string
configuration_id
string
dataset_name
string
dataset_authors
list
dataset_description
string
dataset_elements
list
dataset_nelements
int32
dataset_nproperty_objects
int64
dataset_nconfigurations
int32
dataset_nsites
int64
dataset_adsorption_energy_count
int64
dataset_atomic_forces_count
int64
dataset_atomization_energy_count
int64
dataset_cauchy_stress_count
int64
dataset_electronic_band_gap_count
int64
dataset_energy_count
int64
dataset_energy_mean
float64
dataset_energy_variance
float64
dataset_formation_energy_count
int64
dataset_last_modified
timestamp[ns]
dataset_dimension_types
list
dataset_nperiodic_dimensions
list
dataset_publication_year
string
dataset_total_elements_ratios
list
dataset_license
string
dataset_links
string
dataset_doi
string
dataset_hash
string
dataset_id
string
dataset_extended_id
string
Ag31
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
31
[ [ 10.140691757202148, 0, 0 ], [ 0, 5.85473108291626, 0 ], [ 0, 0, 9.514470100402832 ] ]
[ [ 0.9862980246543884, 5.242560863494873, 7.961589813232422 ], [ 9.752988815307617, 2.215747117996216, 3.5756309032440186 ], [ 0.9174969792366028, 2.2502200603485107, 8.183154106140137 ], [ 4.999512195587158, 4.8103790283203125, 3.679253101348877 ], [ 6.388246059417725, 5.260993003845215, 8.258196830749512 ], [ 7.354207992553711, 0.42635101079940796, 3.353053092956543 ], [ 6.075782775878906, 2.357367992401123, 8.85735034942627 ], [ 0.12923899292945862, 0.5050439834594727, 1.1127760410308838 ], [ 3.303499937057495, 2.1800599098205566, 5.625718116760254 ], [ 10.014911651611328, 3.159393072128296, 0.9638209939002991 ], [ 3.2022008895874023, 5.266051769256592, 6.13055419921875 ], [ 5.030947208404541, 0.24208499491214752, 0.8161219954490662 ], [ 8.301459312438965, 2.0499770641326904, 5.972303867340088 ], [ 5.208066940307617, 2.5632309913635254, 2.080993890762329 ], [ 8.524665832519531, 5.0906829833984375, 5.453540802001953 ], [ 2.577270984649658, 3.699068069458008, 3.2407209873199463 ], [ 3.355621099472046, 1.0328669548034668, 8.090751647949219 ], [ 2.5474789142608643, 0.4091379940509796, 3.577415943145752 ], [ 4.132192134857178, 3.734682083129883, 8.299942970275879 ], [ 7.273518085479736, 3.247080087661743, 3.763680934906006 ], [ 8.655838012695312, 0.9409360289573669, 8.500711441040039 ], [ 9.965088844299316, 4.872066020965576, 3.1690280437469482 ], [ 8.722232818603516, 3.686306953430176, 8.084272384643555 ], [ 2.5888259410858154, 1.9652960300445557, 0.997501015663147 ], [ 5.643133163452148, 0.8717349767684937, 5.907297134399414 ], [ 2.728940010070801, 4.847301006317139, 0.38052600622177124 ], [ 6.0096001625061035, 3.662121057510376, 6.111979961395264 ], [ 7.988070964813232, 5.17031192779541, 1.0262789726257324 ], [ 0.6572510004043579, 0.8404719829559326, 5.5252180099487305 ], [ 7.641633033752441, 2.044198989868164, 1.3388530015945435 ], [ 1.131875991821289, 3.8221540451049805, 5.5037431716918945 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
8789178121472519668344993135383287418138074127447170329533101035667064374430757881798126330875774931148453944402253346892147372612343045271894625238689462
1
VASP
DFT-PBE
null
[ [ -0.6364127993583679, -0.14570392668247223, -0.20184721052646637 ], [ 0.3861718475818634, -0.5219660997390747, -0.7352038025856018 ], [ 0.5355567932128906, 0.24564677476882935, -0.800166666507721 ], [ -0.012748110108077526, 0.5319274067878723, 0.1403423249721527 ], [ 0.3196226954460144, 0.1881576031446457, -0.5167922377586365 ], [ -0.5340933203697205, -0.09080751240253448, 1.0049492120742798 ], [ 1.0838768482208252, -0.8983883857727051, -0.9960250854492188 ], [ 1.7055350542068481, 0.3494774103164673, -0.4413137137889862 ], [ 0.06861039996147156, 0.7727690935134888, -0.2222021073102951 ], [ 0.8963899612426758, 1.2036328315734863, 0.16817089915275574 ], [ 0.8460288643836975, -0.7396335005760193, -0.9267731308937073 ], [ 0.11961419880390167, -0.39949971437454224, 0.9930870532989502 ], [ 0.06271353363990784, -0.33172139525413513, 0.04574811831116676 ], [ -1.3260310888290405, 0.5833755731582642, 0.4384610652923584 ], [ -0.17845602333545685, -0.27245789766311646, 1.296622395515442 ], [ -0.17140573263168335, -1.3234856128692627, -0.7496336698532104 ], [ 0.8544031977653503, 0.30520099401474, 0.6239792704582214 ], [ -0.03212608024477959, 1.1585254669189453, -0.7844793796539307 ], [ -0.627754271030426, -0.20624296367168427, -2.046780824661255 ], [ -0.1290559321641922, 0.5907497406005859, -0.4304389953613281 ], [ -0.029546229168772697, -0.21747365593910217, -0.9672418236732483 ], [ 0.21211963891983032, 0.07361742854118347, 0.6617619395256042 ], [ -0.4326898753643036, 0.8094850182533264, -0.04052262008190155 ], [ 0.048286329954862595, 0.10853177309036255, 0.4779674708843231 ], [ 0.5663582682609558, -0.3748476803302765, -0.11480172723531723 ], [ -1.9116744995117188, 0.5511427521705627, 2.8325393199920654 ], [ -0.511829137802124, 0.09049463272094727, 0.12251918017864227 ], [ -1.1329352855682373, -1.647576928138733, 0.03735622018575668 ], [ 0.4206417500972748, -0.15788999199867249, 0.8776528239250183 ], [ 1.0221302509307861, 0.34666013717651367, -0.09804073721170425 ], [ -1.4811650514602661, -0.5809049606323242, 0.3505837619304657 ] ]
null
[ [ 22.037691116333008, -4.481451988220215, -0.2715199887752533 ], [ -4.481451988220215, 20.34566879272461, 1.969336986541748 ], [ -0.2715190052986145, 1.969336986541748, 25.06352424621582 ] ]
true
null
null
-77.544853
null
1.192189
3.461436
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:37:03
6280021484417404038106292687758207663507274063022563370138464836928217131625485774424989912320986768669309454073220846762414492291033894751081090787702540
PO_6280021484417404038106292
{"materials-project-id": "mp-10597", "temperature": 1260, "hash": "13286679212619921099003614589661135797502845301679723817575449411011993163331085690675936048892081785590016785954832167051919897906318395360960558655412066", "id": "MD_1328667921261992109900361"}
MD_1328667921261992109900361
null
[ "Ag_iter_all_Ag_iter2_3_mp-10597_vacancies_Vac_0_1260_8" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
6686817826614628983085152812825321162432119743694446572338586503566368827124371434245473525872497903758418899151488573649841467482829201823927273229655251
CO_6686817826614628983085152
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag31
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
31
[ [ 2.911130905151367, -5.0422282218933105, 0 ], [ 2.911130905151367, 5.0422282218933105, 0 ], [ 0, 0, 18.927417755126953 ] ]
[ [ 0.09328699856996536, 0.11125600337982178, 14.195097923278809 ], [ 1.6112279891967773, 2.5359549522399902, 4.7999420166015625 ], [ 4.316628932952881, -2.325148105621338, 14.331645965576172 ], [ 1.4929269552230835, -2.3729488849639893, 4.856101989746094 ], [ 1.5228509902954102, -2.519824981689453, 14.214590072631836 ], [ 3.0221059322357178, 0.10672099888324738, 4.754103183746338 ], [ 2.990125894546509, 0.13532400131225586, 14.268472671508789 ], [ 5.795066833496094, -0.018523000180721283, 0.066382996737957 ], [ 5.810884952545166, 0.0034050000831484795, 9.500733375549316 ], [ 1.4251840114593506, 2.3814120292663574, 0.06550300121307373 ], [ 1.5139060020446777, 2.544862985610962, 9.544005393981934 ], [ 1.561174988746643, -2.4397809505462646, 0.05431000143289566 ], [ 1.5681649446487427, -2.5710771083831787, 9.439530372619629 ], [ 3.00175404548645, -0.001996000064536929, 0.023013999685645103 ], [ 3.003506898880005, -0.01664399914443493, 9.5192289352417 ], [ 1.4474339485168457, -0.6674259901046753, 7.21361780166626 ], [ 1.544808030128479, -0.8495180010795593, 16.432640075683594 ], [ 2.9711480140686035, 1.613487958908081, 7.225005149841309 ], [ 2.843519926071167, 1.694970965385437, 16.66291618347168 ], [ 3.0733439922332764, -3.422929048538208, 7.189932823181152 ], [ 2.8334269523620605, -3.3727378845214844, 16.637313842773438 ], [ 4.395569801330566, -0.7268069982528687, 7.134366035461426 ], [ 4.43753719329834, -0.8635119795799255, 16.633424758911133 ], [ 1.439404010772705, 0.9897410273551941, 2.360316038131714 ], [ 1.402858018875122, 0.9634130001068115, 11.820047378540039 ], [ 3.019218921661377, 3.4878790378570557, 2.3303279876708984 ], [ 3.004848003387451, 3.407444953918457, 11.911957740783691 ], [ 2.978342056274414, -1.585858941078186, 2.425452947616577 ], [ 3.000091075897217, -1.5910569429397583, 11.917231559753418 ], [ 4.37062406539917, 0.8972470164299011, 2.4563229084014893 ], [ 4.470271110534668, 0.8689110279083252, 11.921838760375977 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
946152162197610195862712355724722131363047309654647345105919786028160282458747895546491427973883407568847017604504834847155672720747734100586536405549953
1
VASP
DFT-PBE
null
[ [ 0.07909511029720306, -0.24212028086185455, 0.26199090480804443 ], [ -0.4218212962150574, 0.29926595091819763, -0.04143951088190079 ], [ 0.5219904184341431, -0.5399441123008728, -0.3396950364112854 ], [ 0.3305089771747589, -0.03175647184252739, -0.04240917041897774 ], [ -0.3359956741333008, 0.32729899883270264, 0.05150064826011658 ], [ -0.10552100837230682, -0.29608336091041565, 0.1541922390460968 ], [ -0.2450592815876007, 0.09072834998369217, -0.27678433060646057 ], [ 0.2222122699022293, -0.06822489947080612, -0.2680276334285736 ], [ 0.3928666114807129, -0.2139531373977661, 0.29890066385269165 ], [ 0.3775012493133545, 0.7196514010429382, -0.2837488055229187 ], [ 0.21758003532886505, 0.007888630032539368, -0.1394273042678833 ], [ -0.48207423090934753, -0.15903395414352417, -0.11366824805736542 ], [ -0.24539056420326233, 0.43040481209754944, 0.42006731033325195 ], [ -0.2225482016801834, 0.034335680305957794, 0.04811001941561699 ], [ -0.3904694616794586, 0.07745031267404556, 0.3847448527812958 ], [ 0.3562176823616028, -1.3183081150054932, -0.4739376902580261 ], [ -0.30135151743888855, 0.10377471894025803, 0.7279956936836243 ], [ 0.23613803088665009, 0.9325569868087769, -0.4260998070240021 ], [ 0.2996187210083008, -0.006881469860672951, -0.14271728694438934 ], [ -0.622597873210907, 1.0833232402801514, -0.5698851943016052 ], [ 0.2264963537454605, -0.13205185532569885, -0.1111687570810318 ], [ 0.1054384782910347, -0.7418118715286255, -0.2940543591976166 ], [ -0.07128818333148956, 0.2433280348777771, 0.16291826963424683 ], [ 0.2485198825597763, -0.4568460285663605, 0.620274543762207 ], [ 0.7137798070907593, -0.2740045487880707, 0.27045440673828125 ], [ -0.20021699368953705, -0.2671937942504883, 0.606485903263092 ], [ 0.006574039813131094, -0.13816693425178528, -0.18084460496902466 ], [ -0.05933462828397751, -0.008755519986152649, 0.2552700936794281 ], [ -0.2638687789440155, 0.14113813638687134, -0.17725802958011627 ], [ 0.15088996291160583, 0.2677823603153229, -0.00315955001860857 ], [ -0.5179681777954102, 0.13727526366710663, -0.3794156610965729 ] ]
null
[ [ 6.276519775390625, -0.9305909872055054, -0.16225500404834747 ], [ -0.9305909872055054, 8.529831886291504, -0.333173006772995 ], [ -0.16225500404834747, -0.333173006772995, 10.132158279418945 ] ]
true
null
null
-82.526024
null
0.571442
1.445491
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:33:50
1147283835508140674937962226032708206170828777732888141664013053432126201981376070272230772049435600621128419191203766150377751976441211801052277091006549
PO_1147283835508140674937962
{"materials-project-id": "mp-8566", "temperature": 315, "hash": "11326703528402139559006629925880682899840813171508102634762040985168369805329894642619776158735266129511126154804486013599086314589801340094026476560417474", "id": "MD_1132670352840213955900662"}
MD_1132670352840213955900662
null
[ "Ag_iter_all_Ag_iter0_315_2_mp-8566_vacancies_Vac_0_18", "Ag_iter_all_Ag_iter0_315_2_mp-8566_vacancies_Vac_0_20" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
12784275709009584634337392224769170090058499929267268427308526356673368922379971919631078997525614508773311105169592732394265204643262529960404145351504875
CO_1278427570900958463433739
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag
Ag
A
[ 47 ]
[ "Ag" ]
[ 1 ]
1
1
[ [ 2.756999969482422, 0, 0 ], [ 0, 2.756999969482422, 0 ], [ 0, 0, 2.756999969482422 ] ]
[ [ 0.004459999967366457, 0.02186799980700016, 2.733530044555664 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
8141568849255702034559862100276172562157076319293116425996619954999768915350475621019404490595143727536374280099348870141889334928127100244282274610757486
1
VASP
DFT-PBE
null
[ [ 0.00006215000030351803, 0.0005361799849197268, -0.0005249800160527229 ] ]
null
[ [ -0.1426910012960434, 0.000009000000318337698, -0.000003999999989900971 ], [ 0.000009000000318337698, -0.14295299351215363, 0.00003400000059627928 ], [ -0.000003999999989900971, 0.00003400000059627928, -0.14297200739383698 ] ]
true
null
null
-2.380307
null
0.000753
0.000753
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:10:12
7045908436822307906511035260795078277125397078319309765387914550550191836505310567434471742798800601321240894390268440868993697967241515701905743583979544
PO_7045908436822307906511035
{"temperature": 1260, "hash": "793708955579570757800968982051693420000843082157434399235740643094350109414342465319324642664231091423434192389540113951748090679376932895685941263591506", "id": "MD_7937089555795707578009689"}
MD_7937089555795707578009689
null
[ "Ag_iter_all_Ag_iter0_1260_5_sc_4" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
10661835056314494986835309031863758100594277448658245028806288893696207729256741214690044792925092732563657770237016428995143337464150532255691198691453645
CO_1066183505631449498683530
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag8
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
8
[ [ 5.513999938964844, 0, 0 ], [ 0, 5.513999938964844, 0 ], [ 0, 0, 7.1682000160217285 ] ]
[ [ 0.004011000040918589, 0.04556899890303612, 7.110200881958008 ], [ 0.0914359986782074, 5.445734024047852, 2.757772922515869 ], [ 5.427235126495361, 2.843379020690918, 0.045024000108242035 ], [ 5.486394882202148, 2.7838680744171143, 2.8020129203796387 ], [ 2.7830910682678223, 5.448263168334961, 7.131145000457764 ], [ 2.833420991897583, 0.04311100021004677, 2.718398094177246 ], [ 2.7740941047668457, 2.762624979019165, 0.00013299999409355223 ], [ 2.656316041946411, 2.683450937271118, 2.799712896347046 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
8017534106714832259515012698268865486654723742561238888393392470189241171233967840102391854662504718467292767815840163132722452383641963865638937184569852
1
VASP
DFT-PBE
null
[ [ 0.11958862096071243, 0.2596222162246704, 0.011946190148591995 ], [ 0.01201917976140976, 0.4402129054069519, -0.03875226154923439 ], [ 0.48606234788894653, -0.13519158959388733, -0.07487695664167404 ], [ -0.4194883108139038, -0.47490352392196655, 0.11643335968255997 ], [ -0.09931956231594086, 0.28673455119132996, -0.10622452199459076 ], [ 0.16458602249622345, -0.5376030802726746, 0.07971262186765671 ], [ -0.5210988521575928, -0.3911385238170624, -0.00285065989010036 ], [ 0.25818395614624023, 0.5529937744140625, 0.014484650455415249 ] ]
null
[ [ -1.629807949066162, 0.009134000167250633, 0.047557998448610306 ], [ 0.009134000167250633, -1.3942320346832275, -0.06674399971961975 ], [ 0.047557998448610306, -0.06674399971961975, -2.149885892868042 ] ]
true
null
null
-17.256178
null
0.504232
0.651568
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:24:59
2530826365436481558740234266656042770624975400588768884515610215553423787672932809751830822577983328427815100152814542274297614648730048522195840713813961
PO_2530826365436481558740234
{"temperature": 315, "hash": "9448874345651185153904896602152043498408640619552965762906793411703841946627691234681604118158452857211706046710685768556528075034080088725605612963914522", "id": "MD_9448874345651185153904896"}
MD_9448874345651185153904896
null
[ "Ag_iter_all_Ag_iter0_315_5_sc_elastic_B222_dist03_4_6" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
7439327038099868297942848134653802237733686559761437349370920705234933350539801253415381194907010206629536118424141480325010648098255430025343343973072010
CO_7439327038099868297942848
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag7
Ag
A
[ 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
7
[ [ 3.4937338829040527, 0, 0 ], [ 0, 4.490080833435059, 0 ], [ 0, 0, 9.979923248291016 ] ]
[ [ 0.02657799981534481, 0.11090800166130066, 1.3263310194015503 ], [ 1.9745429754257202, 2.0758450031280518, 8.662749290466309 ], [ 3.3248488903045654, 2.4502720832824707, 6.540165901184082 ], [ 0.00607800018042326, 0.06969500333070755, 8.69844913482666 ], [ 1.8035399913787842, 4.348415851593018, 6.3413190841674805 ], [ 0.1818220019340515, 2.4353089332580566, 3.534226894378662 ], [ 1.8164949417114258, 2.290740966796875, 1.4527699947357178 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
68057869202407059459538867678360430272091346294271480183720912638103742920872946928230047998626421611758739446343562678266558375045541173269146189093598
1
VASP
DFT-PBE
null
[ [ 0.12339387089014053, -0.20776844024658203, 0.8858888745307922 ], [ -1.5799089670181274, 1.1065285205841064, 0.8736391067504883 ], [ 1.9298069477081299, -1.9382855892181396, -1.0451714992523193 ], [ 0.8853429555892944, -1.3363285064697266, -0.7365986108779907 ], [ -1.221565842628479, 2.0311779975891113, -0.2617875337600708 ], [ -0.2766844630241394, 0.10416316986083984, 0.7097240686416626 ], [ 0.1397511065006256, 0.24066366255283356, -0.4261133372783661 ] ]
null
[ [ -0.26488399505615234, -3.1299490928649902, -1.9507460594177246 ], [ -3.1299490928649902, 1.502912998199463, -0.7255510091781616 ], [ -1.9507460594177246, -0.7255510091781616, 1.2561219930648804 ] ]
true
null
null
-16.14094
null
1.627192
2.928052
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:40:22
4321656627848538616499400766600815772328561937510278890050247900739273525835452133053877239533010259898230323832606331786389054340582992603166485543328500
PO_4321656627848538616499400
{"temperature": 1260, "hash": "793708955579570757800968982051693420000843082157434399235740643094350109414342465319324642664231091423434192389540113951748090679376932895685941263591506", "id": "MD_7937089555795707578009689"}
MD_7937089555795707578009689
null
[ "Ag_iter_all_Ag_iter0_1260_4_eI8KAHKA9NeQjf48uVhI3OmTw2An_vacancies_Vac_0_2" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
11851704431718893422220945976032833402090289856060547420300376130000295367001809454246649516886291747579653025150046980594249328861304633901567805199131514
CO_1185170443171889342222094
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag8
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
8
[ [ 5.513999938964844, 0, 0 ], [ 0, 3.859800100326538, 0 ], [ 0, 0, 5.513999938964844 ] ]
[ [ 0.0005370000144466758, 0.24442100524902344, 5.511715888977051 ], [ 0.0035830000415444374, 0.24106499552726746, 2.756685972213745 ], [ 5.510276794433594, 2.5169689655303955, 0.0022380000445991755 ], [ 5.512842178344727, 2.514549970626831, 2.758462905883789 ], [ 2.7579169273376465, 0.24096499383449554, 5.512826919555664 ], [ 2.760319948196411, 0.2429960072040558, 2.755086898803711 ], [ 2.757939100265503, 2.5140609741210938, 0.0003370000049471855 ], [ 2.752584934234619, 2.5129730701446533, 2.758646011352539 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
3242053444386491541564486143022459611401877900294105042937826310003569906314788668208824806736676378913870386845959222859151562395716884641966763751854784
1
VASP
DFT-PBE
null
[ [ 0.1442340761423111, 40.18606948852539, -0.13460074365139008 ], [ 0.1495305448770523, 40.24187469482422, -0.06847851723432541 ], [ -0.10941296815872192, -40.176429748535156, 0.144637793302536 ], [ -0.17174763977527618, -40.2469482421875, 0.059683941304683685 ], [ -0.009180479682981968, 40.20992660522461, -0.051123201847076416 ], [ 0.2545906901359558, 39.96749496459961, -0.11268314719200134 ], [ -0.02714714966714382, -40.21588897705078, 0.05564353987574577 ], [ -0.23086561262607574, -39.96609115600586, 0.10692226141691208 ] ]
null
[ [ 15.573343276977539, 0.6689720153808594, -0.0017130000051110983 ], [ 0.6689720153808594, 338.5262756347656, -0.4552040100097656 ], [ -0.0017130000051110983, -0.4552040100097656, 15.570399284362793 ] ]
true
null
null
47.941345
null
40.151778
40.247359
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:33:18
6540384763582065023570783286625008577266086807711596720796828728798709444728394867514716758681596538804979611466492128074817528423650866156308849587644456
PO_6540384763582065023570783
{"temperature": 1260, "hash": "793708955579570757800968982051693420000843082157434399235740643094350109414342465319324642664231091423434192389540113951748090679376932895685941263591506", "id": "MD_7937089555795707578009689"}
MD_7937089555795707578009689
null
[ "Ag_iter_all_Ag_iter0_1260_5_sc_elastic_B222_dist03_3_3" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
8086000777440414455825987166095255042079039425743195583920847043542283361750199010880890293000377393610149699728739312866767257614637057498065059722046940
CO_8086000777440414455825987
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 8.321096420288086, 0, 0 ], [ 0, 8.321096420288086, 0 ], [ 2.4963290691375732, 0, 8.321096420288086 ] ]
[ [ 8.322831153869629, 2.0903658866882324, 2.0732710361480713 ], [ 8.329446792602539, 2.0721960067749023, 6.207029819488525 ], [ 8.307523727416992, 6.258709907531738, 2.0893990993499756 ], [ 8.31246280670166, 6.251008033752441, 6.2131547927856445 ], [ 4.166421890258789, 2.073179006576538, 2.076939105987549 ], [ 4.165690898895264, 2.0932230949401855, 6.199501991271973 ], [ 4.166622161865234, 6.247243881225586, 2.082159996032715 ], [ 4.138219833374023, 6.23155403137207, 6.213417053222656 ], [ 8.317025184631348, 8.317985534667969, 0.03132199868559837 ], [ 8.31214427947998, 8.290899276733398, 4.162031173706055 ], [ 8.326308250427246, 4.1542558670043945, 0.040539998561143875 ], [ 8.335674285888672, 4.169223785400391, 4.158705234527588 ], [ 4.1766462326049805, 8.310982704162598, 0.02565399929881096 ], [ 4.169834136962891, 8.316703796386719, 4.15951681137085 ], [ 4.180283069610596, 4.153307914733887, 0.030806999653577805 ], [ 4.151332855224609, 4.18336296081543, 4.173911094665527 ], [ 2.0900731086730957, 2.072321891784668, 0.007019999902695417 ], [ 2.0796871185302734, 2.0612270832061768, 4.17421817779541 ], [ 2.0704801082611084, 6.2318267822265625, 0.03761500120162964 ], [ 2.0963330268859863, 6.221978187561035, 4.172825813293457 ], [ 6.232699871063232, 2.0743279457092285, 0.0374860018491745 ], [ 6.233500957489014, 2.0912768840789795, 4.159694194793701 ], [ 6.249349117279053, 6.2278947830200195, 0.033135998994112015 ], [ 6.231688976287842, 6.2540178298950195, 4.149294853210449 ], [ 2.057486057281494, 0.015387999825179577, 2.072180986404419 ], [ 2.0790700912475586, 0.010317999869585037, 6.1910858154296875 ], [ 2.087212085723877, 4.1652750968933105, 2.086297035217285 ], [ 2.0778849124908447, 4.1655988693237305, 6.205380916595459 ], [ 6.245308876037598, 0.002647999906912446, 2.086832046508789 ], [ 6.228608131408691, 0.004567000083625317, 6.211831092834473 ], [ 6.243678092956543, 4.157761096954346, 2.0868330001831055 ], [ 6.240392208099365, 4.166905879974365, 6.204061985015869 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
13079468557810807281285070175526661634734240673395681549153335627219399833492830334879772415746235921185293749279116534353490631324580341808238511049541269
1
VASP
DFT-PBE
null
[ [ 0.011427629739046097, -0.035940490663051605, 0.2099630981683731 ], [ -1.4579545259475708, 0.017535340040922165, -6.730430603027344 ], [ 0.07522141188383102, -0.09698595106601715, 0.12792174518108368 ], [ -1.535483956336975, 0.051724258810281754, -6.793384552001953 ], [ -0.06619320064783096, 0.02517665922641754, 0.19670067727565765 ], [ -1.6150479316711426, 0.056207429617643356, -7.24036169052124 ], [ -0.05007847025990486, -0.006474949885159731, 0.11418986320495605 ], [ -1.4217699766159058, 0.06136433035135269, -6.663320541381836 ], [ 1.365496277809143, -0.027628980576992035, 6.329257488250732 ], [ 0.023195689544081688, 0.13646948337554932, -0.1589173972606659 ], [ 1.4227466583251953, -0.02637946978211403, 6.429078578948975 ], [ -0.06155991926789284, -0.02842937968671322, -0.14918634295463562 ], [ 1.556783676147461, -0.0652160793542862, 6.931093215942383 ], [ -0.056995589286088943, 0.021274499595165253, -0.17589177191257477 ], [ 1.4399666786193848, -0.014788799919188023, 6.603225231170654 ], [ 0.052212320268154144, -0.11251971125602722, -0.2515432834625244 ], [ 1.6022340059280396, -0.04850966855883598, 7.311628818511963 ], [ 0.003513850038871169, 0.07946643978357315, -0.26278236508369446 ], [ 1.5472865104675293, 0.022175319492816925, 6.728898048400879 ], [ -0.0831206664443016, 0.12837038934230804, -0.2519335448741913 ], [ 1.4488155841827393, 0.01771261915564537, 6.695106029510498 ], [ 0.06091282144188881, -0.017809029668569565, -0.15777860581874847 ], [ 1.5352511405944824, -0.05822521820664406, 6.798986434936523 ], [ 0.009794260375201702, -0.07601834088563919, -0.07926099747419357 ], [ 0.10430871695280075, -0.06080580875277519, 0.1902564913034439 ], [ -1.3547993898391724, -0.006043179892003536, -6.302831172943115 ], [ 0.007288979832082987, -0.05165711045265198, 0.12611278891563416 ], [ -1.4640655517578125, -0.013082319870591164, -6.376972675323486 ], [ -0.012125929817557335, 0.0239181499928236, 0.12573009729385376 ], [ -1.6008720397949219, 0.04514786973595619, -6.905981063842773 ], [ -0.009994530119001865, 0.008059900254011154, 0.17437559366226196 ], [ -1.471999168395996, 0.05225314944982529, -6.59309720993042 ] ]
null
[ [ -0.9109460115432739, -0.161204993724823, 24.271562576293945 ], [ -0.161204993724823, -5.21967077255249, -0.979852020740509 ], [ 24.271562576293945, -0.979852020740509, 117.5645751953125 ] ]
true
null
null
-73.762672
null
3.535348
7.48528
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:34:32
2940908838373606192882961547454386698123827110677748702962128561296871553476668944304290580722344444629346074087576835130961993701172921378750034299828731
PO_2940908838373606192882961
{"materials-project-id": "mp-124", "temperature": 315, "hash": "1901264063649552057980032765360091244306129156863244765520539936315517545718139405924156609694941144556195633664429638527201258218040275372883302651202181", "id": "MD_1901264063649552057980032"}
MD_1901264063649552057980032
null
[ "Ag_iter_all_Ag_iter0_315_1_mp-124_elastic_B222_dist03_10_13" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
12806247885055050358720632948015427045512198870835908751682057507246073921045976120247174601894184473710090823998088365890694505693555686035881779185938437
CO_1280624788505505035872063
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag64
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
64
[ [ 6.9874677658081055, 0, 0 ], [ 0, 11.674210548400879, 0 ], [ 0, 0, 19.95984649658203 ] ]
[ [ 1.7526869773864746, 0.07581499963998795, 3.5333340167999268 ], [ 1.8539559841156006, 11.618132591247559, 13.566499710083008 ], [ 1.664415955543518, 4.6035051345825195, 3.668903112411499 ], [ 1.7239789962768555, 4.552073955535889, 13.636327743530273 ], [ 5.279676914215088, 11.627240180969238, 3.5728819370269775 ], [ 5.315147876739502, 0.0873199999332428, 13.548476219177246 ], [ 5.269637107849121, 4.531445026397705, 3.6249659061431885 ], [ 5.1501288414001465, 4.419384956359863, 13.629597663879395 ], [ 6.916375160217285, 11.65662670135498, 1.362099051475525 ], [ 6.925393104553223, 11.464096069335938, 11.376497268676758 ], [ 6.9695892333984375, 4.4477691650390625, 1.4167289733886719 ], [ 0.09727799892425537, 4.534479141235352, 11.361517906188965 ], [ 3.5514419078826904, 11.608365058898926, 1.3293360471725464 ], [ 3.560257911682129, 11.64176082611084, 11.361458778381348 ], [ 3.580946922302246, 4.441628932952881, 1.357583999633789 ], [ 3.422435998916626, 4.633339881896973, 11.440272331237793 ], [ 1.7571519613265991, 2.203557014465332, 8.407062530517578 ], [ 1.7329779863357544, 2.10644793510437, 18.664539337158203 ], [ 1.6356699466705322, 6.665798187255859, 8.615975379943848 ], [ 1.85822594165802, 6.590165138244629, 18.641193389892578 ], [ 5.138981819152832, 2.204464912414551, 8.6272611618042 ], [ 5.196266174316406, 2.3165950775146484, 18.572769165039062 ], [ 5.2447509765625, 6.651854038238525, 8.583515167236328 ], [ 5.1760358810424805, 6.814136028289795, 18.490169525146484 ], [ 6.82221794128418, 2.348031997680664, 6.312615871429443 ], [ 0.036952000111341476, 2.3175060749053955, 16.234636306762695 ], [ 0.04363600164651871, 6.766775131225586, 6.401947021484375 ], [ 0.04178300127387047, 6.762482166290283, 16.344554901123047 ], [ 3.5326969623565674, 2.2636499404907227, 6.3827080726623535 ], [ 3.4577600955963135, 2.2733659744262695, 16.37700843811035 ], [ 3.5032269954681396, 6.70333194732666, 6.4178972244262695 ], [ 3.526144027709961, 6.781585216522217, 16.32718276977539 ], [ 0.02101599983870983, 0.16130299866199493, 8.625123023986816 ], [ 6.941117763519287, 0.01940999925136566, 18.507877349853516 ], [ 6.941329002380371, 4.593564987182617, 8.74182415008545 ], [ 0.03398999944329262, 4.372619152069092, 18.613628387451172 ], [ 3.5159850120544434, 11.649489402770996, 8.640625 ], [ 3.536578893661499, 0.056759998202323914, 18.61985969543457 ], [ 3.627897024154663, 4.468092918395996, 8.610145568847656 ], [ 3.4370501041412354, 4.37490177154541, 18.541648864746094 ], [ 1.7180110216140747, 0.08187899738550186, 6.307665824890137 ], [ 1.781859040260315, 11.603760719299316, 16.26946258544922 ], [ 1.6179029941558838, 4.458579063415527, 6.4974141120910645 ], [ 1.775670051574707, 4.473679065704346, 16.316259384155273 ], [ 5.391088008880615, 0.01471100002527237, 6.388248920440674 ], [ 5.229384899139404, 0.053321000188589096, 16.49848747253418 ], [ 5.284803867340088, 4.526028156280518, 6.435589790344238 ], [ 5.167938232421875, 4.658076763153076, 16.364482879638672 ], [ 6.95870304107666, 2.2957870960235596, 3.6882569789886475 ], [ 6.9596381187438965, 2.1364099979400635, 13.499129295349121 ], [ 6.982525825500488, 6.675407886505127, 3.5646278858184814 ], [ 0.006409999914467335, 6.830780982971191, 13.532710075378418 ], [ 3.4953880310058594, 2.2000460624694824, 3.524035930633545 ], [ 3.4119739532470703, 2.2705860137939453, 13.58642578125 ], [ 3.4581871032714844, 6.781793117523193, 3.628572940826416 ], [ 3.522243022918701, 6.687560081481934, 13.561209678649902 ], [ 1.837926983833313, 2.366460084915161, 1.3531620502471924 ], [ 1.7456450462341309, 2.1682209968566895, 11.34038257598877 ], [ 1.7803419828414917, 6.73101806640625, 1.3243520259857178 ], [ 1.7561500072479248, 6.732234954833984, 11.405218124389648 ], [ 5.307807922363281, 2.1582560539245605, 1.4313600063323975 ], [ 5.134953022003174, 2.264370918273926, 11.387619018554688 ], [ 5.19254207611084, 6.694297790527344, 1.3143819570541382 ], [ 5.276562213897705, 6.645434856414795, 11.407766342163086 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
5525838852103764671597069107278617797164035732807747150211941028348992027108078506397308348712284471130402108132596361424474981440859222304881984652657239
1
VASP
DFT-PBE
null
[ [ -0.1438387930393219, -0.08174706995487213, -0.0665997862815857 ], [ -0.19414348900318146, 0.04932786151766777, -0.2457839995622635 ], [ 0.5569826364517212, -0.5566967129707336, 0.07280515879392624 ], [ -0.2748647630214691, -0.24177104234695435, 0.0019028099486604333 ], [ -0.0664520263671875, 0.13193805515766144, 0.22238847613334656 ], [ -0.5828542113304138, -0.38314223289489746, 0.5385009050369263 ], [ -0.3726571500301361, -0.13971129059791565, 0.24465729296207428 ], [ 0.5416690707206726, 0.00863839965313673, -0.06468155980110168 ], [ 0.39327090978622437, -0.02515975944697857, -0.21401691436767578 ], [ 0.1558883637189865, 0.33753740787506104, -0.07569296658039093 ], [ -0.01857950910925865, 0.17530596256256104, -0.1948034167289734 ], [ -0.17279349267482758, -0.5012644529342651, 0.562280535697937 ], [ -0.07628323882818222, 0.16342288255691528, 0.35614630579948425 ], [ -0.0006495899870060384, -0.043063629418611526, 0.041905928403139114 ], [ 0.0032995399087667465, 0.1926106959581375, 0.09791216999292374 ], [ 0.048315320163965225, -0.7746426463127136, -0.45019155740737915 ], [ 0.0023547199089080095, 0.49587294459342957, 0.6156831979751587 ], [ -0.16384050250053406, 0.2013639658689499, -0.4404813051223755 ], [ 0.5559386014938354, 0.16939887404441833, 0.15579906105995178 ], [ -0.1799491047859192, 0.13314960896968842, -0.5276408195495605 ], [ 0.36533570289611816, 0.10689528286457062, 0.15425896644592285 ], [ 0.3296205997467041, -0.3028775751590729, 0.0896483063697815 ], [ -0.06130747124552727, 0.591200053691864, 0.1841520369052887 ], [ 0.14086629450321198, -0.3371356427669525, 0.2299724966287613 ], [ 0.2558204233646393, -0.3561649024486542, 0.45843538641929626 ], [ -0.14640657603740692, -0.10196016728878021, 0.27679693698883057 ], [ -0.13321323692798615, 0.04173357039690018, -0.36919716000556946 ], [ 0.16199463605880737, -0.11190298944711685, 0.07696948200464249 ], [ 0.2270171046257019, 0.03829792141914368, -0.6637561321258545 ], [ 0.041551630944013596, -0.10252682864665985, -0.18271106481552124 ], [ -0.24928946793079376, -0.12789984047412872, -0.07228876650333405 ], [ -0.4921504855155945, 0.21296541392803192, -0.14634829759597778 ], [ -0.011502980254590511, -0.33401814103126526, 0.1579677164554596 ], [ 0.24460363388061523, -0.04862432926893234, 0.3909129798412323 ], [ -0.10842996835708618, -0.9890127778053284, -0.30445048213005066 ], [ 0.02867710031569004, 0.3457185924053192, -0.14914129674434662 ], [ -0.1336115598678589, -0.02523786947131157, -0.36525121331214905 ], [ -0.12977126240730286, -0.19624026119709015, -0.2116851508617401 ], [ -0.6989943981170654, -0.0030684301164001226, 0.31225132942199707 ], [ 0.024361949414014816, 0.14605577290058136, 0.2960342466831207 ], [ -0.09455998241901398, 0.14635665714740753, 0.11177311092615128 ], [ -0.02553715929389, 0.28644058108329773, 0.4135153591632843 ], [ 0.38014253973960876, 0.06126770004630089, -0.202678844332695 ], [ -0.10116343200206757, 0.3184853792190552, 0.17674440145492554 ], [ -0.2889527678489685, -0.0738142728805542, -0.10507664829492569 ], [ -0.14615604281425476, 0.09178672730922699, -0.9244778156280518 ], [ -0.0944434180855751, 0.3054797649383545, -0.390231728553772 ], [ 0.39629238843917847, -0.5445154905319214, 0.059795379638671875 ], [ 0.26082924008369446, -0.125430166721344, -0.5170234441757202 ], [ 0.5231742858886719, 0.6587509512901306, 0.059865958988666534 ], [ -0.16919197142124176, 0.5198493003845215, -0.00015341999824158847 ], [ -0.10012590140104294, -0.20896540582180023, 0.36634916067123413 ], [ 0.12202849239110947, 0.34811729192733765, 0.5258074402809143 ], [ -0.07271748036146164, -0.11292216181755066, 0.22395013272762299 ], [ 0.08176445215940475, -0.14354485273361206, -0.09889642149209976 ], [ 0.01989598013460636, 0.19913485646247864, 0.21984343230724335 ], [ -0.40842050313949585, -0.48759934306144714, 0.2424485832452774 ], [ -0.01976272091269493, 0.03692863881587982, -0.4487757384777069 ], [ 0.02312765084207058, -0.20782513916492462, 0.5033428072929382 ], [ -0.1309051811695099, 0.44790151715278625, -0.22715404629707336 ], [ -0.13884024322032928, 0.27794337272644043, -0.3447344899177551 ], [ 0.21828001737594604, 0.23405492305755615, -0.1910349428653717 ], [ 0.038614679127931595, 0.02020939067006111, 0.0995744913816452 ], [ 0.060388531535863876, 0.19135455787181854, -0.344885915517807 ] ]
null
[ [ -28.547576904296875, 0.7253569960594177, 1.207000970840454 ], [ 0.7253580093383789, -12.823427200317383, 0.5066559910774231 ], [ 1.207000970840454, 0.5066559910774231, 2.1246440410614014 ] ]
true
null
null
-149.473557
null
0.474111
1.040478
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:39:48
3366276023642742357042438565001008222943141748235393240033963065726024275267243668722795975999527981521232110225377448514273391605653810095604582675126015
PO_3366276023642742357042438
{"temperature": 315, "hash": "9448874345651185153904896602152043498408640619552965762906793411703841946627691234681604118158452857211706046710685768556528075034080088725605612963914522", "id": "MD_9448874345651185153904896"}
MD_9448874345651185153904896
null
[ "Ag_iter_all_Ag_iter0_315_4_eI8KAHKA9NeQjf48uVhI3OmTw2An_elastic_B222_dist03_2_1", "Ag_iter_all_Ag_iter0_315_4_eI8KAHKA9NeQjf48uVhI3OmTw2An_elastic_B222_dist03_2_20" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
4059921001667606604597609070549874709504791669600475816530941065740024048205872304906682934928358257415980891122946674288862045549922590362067461078079537
CO_4059921001667606604597609
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag24
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
24
[ [ -5.89218807220459, 0, 0 ], [ 2.946094036102295, 5.102784156799316, 1.5308350324630737 ], [ 2.94608998298645, -1.7009259462356567, -14.919577598571777 ] ]
[ [ -2.867940902709961, 0.12229099869728088, -0.15580199658870697 ], [ -1.3677829504013062, -0.6293179988861084, -7.40849494934082 ], [ -1.4188940525054932, 2.6210899353027344, -0.046828001737594604 ], [ 0.07387299835681915, 1.7670769691467285, -7.274733066558838 ], [ 0.08631099760532379, 0.11656799912452698, -0.16988399624824524 ], [ 1.5711309909820557, -0.6109349727630615, -7.409207820892334 ], [ 1.5591059923171997, 2.600688934326172, -0.060074999928474426 ], [ 2.9988129138946533, 1.7351280450820923, -7.275841236114502 ], [ 0.046032000333070755, 1.6518980264663696, -2.465527057647705 ], [ 1.5212210416793823, 0.7631149888038635, -9.675232887268066 ], [ 1.5609190464019775, 3.9750590324401855, -2.2023630142211914 ], [ 3.0253000259399414, 3.1300079822540283, -9.408670425415039 ], [ -2.8690099716186523, 1.6415799856185913, -2.477771043777466 ], [ -1.3931909799575806, 0.8048779964447021, -9.675226211547852 ], [ -1.3919670581817627, 3.958451986312866, -2.2072079181671143 ], [ 0.0898590013384819, 3.15767502784729, -9.373262405395508 ], [ 0.08830899745225906, 0.21754899621009827, -5.153984069824219 ], [ 1.5591470003128052, -0.6034590005874634, -12.343574523925781 ], [ 1.547974944114685, 2.3478751182556152, -4.746662139892578 ], [ 3.078550100326538, 1.6124650239944458, -11.991890907287598 ], [ -2.868345022201538, 0.24588899314403534, -5.114109039306641 ], [ -1.3918230533599854, -0.5830720067024231, -12.335286140441895 ], [ -1.3656829595565796, 2.35487699508667, -4.765748023986816 ], [ 0.09426599740982056, 1.6431599855422974, -12.013263702392578 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
820554812202052102640543284954003778346975803468436982015202340792361340427532295004013995472355205263965553562470845400528107188677553782081494066303621
1
VASP
DFT-PBE
null
[ [ -0.028436079621315002, 1.02479088306427, -0.9655835032463074 ], [ -0.04929601028561592, 1.1870536804199219, -1.299163818359375 ], [ 0.07302787899971008, -0.39034900069236755, 1.4927904605865479 ], [ -0.03890154883265495, 0.39030131697654724, 0.5531017780303955 ], [ -0.046635620296001434, 1.3303372859954834, -1.1855008602142334 ], [ -0.02706103026866913, 0.9987033605575562, -1.1868659257888794 ], [ -0.07745768874883652, -0.344285249710083, 1.4484354257583618 ], [ 0.11627902835607529, 0.6121785044670105, 0.37660330533981323 ], [ 0.16756649315357208, -0.8066844344139099, 0.13503919541835785 ], [ 0.07724124938249588, -0.30520763993263245, -0.5918385982513428 ], [ -0.01705891080200672, -1.0884875059127808, 1.74808931350708 ], [ -0.04988890141248703, -0.9825707077980042, 1.5291893482208252 ], [ -0.04540732130408287, -0.7664464116096497, 0.15501846373081207 ], [ 0.013896750286221504, -0.505735456943512, -0.3924925923347473 ], [ -0.05281025171279907, -0.9754922389984131, 1.718721866607666 ], [ 0.008232600055634975, -0.821431577205658, 1.354183554649353 ], [ 0.010273680090904236, 0.3755682408809662, -1.7415035963058472 ], [ 0.021168800070881844, 1.3365683555603027, -2.894711971282959 ], [ -0.06658943742513657, -0.3701876103878021, 1.1818431615829468 ], [ -0.24893371760845184, -0.2288641631603241, 0.9699809551239014 ], [ 0.1177222803235054, 0.3491491377353668, -1.8261929750442505 ], [ 0.12984703481197357, 1.09775972366333, -2.9223732948303223 ], [ -0.10011201351881027, -0.45062294602394104, 1.1145625114440918 ], [ 0.11303704231977463, -0.6671282649040222, 1.2292187213897705 ] ]
null
[ [ 19.758220672607422, -0.7216740250587463, -0.23660999536514282 ], [ -0.7216740250587463, 44.21590805053711, -36.29775619506836 ], [ -0.23660999536514282, -36.29775619506836, 32.707679748535156 ] ]
true
null
null
-56.450203
null
1.506093
3.188451
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:20:23
10261656375023882140039520154302897394406223085460639444396660140802620434071594743035862367717433627485689223464704407511455320762704791368706999033018855
PO_1026165637502388214003952
{"materials-project-id": "mp-989737", "temperature": 1260, "hash": "7369907572514802664472459792656479822350432190284584914985299482512071508250441675821061406089948279795071975091192420951258952297780368277524012689188713", "id": "MD_7369907572514802664472459"}
MD_7369907572514802664472459
null
[ "Ag_iter_all_Ag_iter0_1260_0_mp-989737_elastic_B222_dist03_8_3" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
7444729121559595591537431532533126340898410651484991372978156991257553437675564313791654703776641952684832305826328348873205169925988045147286561992088692
CO_7444729121559595591537431
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag33
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
33
[ [ 8.467145919799805, 0, 0 ], [ 0, 8.467145919799805, 0 ], [ 0, 0, 8.467145919799805 ] ]
[ [ 0.01550500001758337, 0.08959099650382996, 0.1002340018749237 ], [ 2.0769948959350586, 2.084749937057495, 7.973214149475098 ], [ 8.120146751403809, 2.1194820404052734, 2.127487897872925 ], [ 2.003026008605957, 8.228187561035156, 2.374279022216797 ], [ 4.0691328048706055, 0.26627200841903687, 0.16341599822044373 ], [ 6.482522010803223, 2.0800468921661377, 8.33205795288086 ], [ 4.84347677230835, 2.2667789459228516, 2.174989938735962 ], [ 6.383096218109131, 8.440038681030273, 2.2449569702148438 ], [ 0.23193900287151337, 4.226132869720459, 0.13791599869728088 ], [ 2.0665550231933594, 6.434397220611572, 8.430458068847656 ], [ 8.36054515838623, 6.4047040939331055, 2.025489091873169 ], [ 2.4169929027557373, 4.903894901275635, 2.094482898712158 ], [ 4.377511978149414, 4.279728889465332, 0.14053499698638916 ], [ 6.337860107421875, 6.3933000564575195, 0.155581995844841 ], [ 4.439971923828125, 6.6941728591918945, 2.2128849029541016 ], [ 6.487745761871338, 4.462436199188232, 2.2104690074920654 ], [ 0.031076999381184578, 8.437333106994629, 4.34782600402832 ], [ 2.113192081451416, 2.0167689323425293, 4.707459926605225 ], [ 8.372381210327148, 2.08319091796875, 6.280876159667969 ], [ 2.255582094192505, 8.305092811584473, 6.372054100036621 ], [ 4.352200984954834, 0.24091100692749023, 4.302793025970459 ], [ 6.317135810852051, 2.316823959350586, 4.435070991516113 ], [ 4.515535831451416, 2.2699379920959473, 6.371595859527588 ], [ 6.233784198760986, 8.419590950012207, 6.543363094329834 ], [ 0.15758900344371796, 4.3557047843933105, 4.181962966918945 ], [ 2.2721970081329346, 6.329455852508545, 4.432534217834473 ], [ 0.06808900088071823, 6.329038143157959, 6.40445613861084 ], [ 2.2733280658721924, 4.257808208465576, 6.485112190246582 ], [ 4.29368782043457, 4.411625862121582, 4.40049409866333 ], [ 6.53097677230835, 6.285958766937256, 4.232507228851318 ], [ 4.4330058097839355, 6.377768039703369, 6.550864219665527 ], [ 6.368373870849609, 4.336909770965576, 6.509048938751221 ], [ 2.250746011734009, 2.3383309841156006, 2.095428943634033 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
8041777607114579335716215438717799842003219688918428434058492815668434469651285696360644763321884122264086514441369219567046528382539975330537614564637397
1
VASP
DFT-PBE
null
[ [ 0.17852847278118134, -0.18985916674137115, -0.2022782415151596 ], [ 0.01170921977609396, -0.23539544641971588, -0.07490023225545883 ], [ -0.36895623803138733, 0.0814042016863823, 0.40823522210121155 ], [ 0.2019813358783722, -0.5070114731788635, -0.23081399500370026 ], [ 0.27066636085510254, -0.2633157968521118, 0.0575827993452549 ], [ -0.12423042207956314, 0.33621910214424133, 0.37475869059562683 ], [ 0.1299406886100769, -0.04706631973385811, -0.1574198454618454 ], [ 0.5691192150115967, 0.3634989857673645, -0.049990929663181305 ], [ -0.26625144481658936, -0.12926487624645233, -0.09186720848083496 ], [ 0.2478073090314865, 0.38955700397491455, -0.23418813943862915 ], [ 0.6818916201591492, 0.163764089345932, 0.3051035702228546 ], [ -0.32057687640190125, 0.11285635828971863, 0.4437178671360016 ], [ -0.2091003954410553, -0.15473587810993195, -0.025218240916728973 ], [ 0.1879345029592514, 0.16123856604099274, -0.4784466028213501 ], [ -0.487028568983078, -0.5644441843032837, 0.12927140295505524 ], [ -0.29886454343795776, -0.49134567379951477, -0.1990576982498169 ], [ -0.2163718193769455, 0.010863560251891613, 0.047510139644145966 ], [ 0.22066453099250793, 0.291839063167572, 0.07552085816860199 ], [ -0.22255268692970276, 0.19083094596862793, 0.20956303179264069 ], [ -0.06088554114103317, -0.02203001081943512, 0.051018841564655304 ], [ -0.16278451681137085, -0.36110055446624756, -0.009393320418894291 ], [ 0.8593273758888245, -0.05474800989031792, -0.3728957772254944 ], [ -0.9651058912277222, -0.21937736868858337, 0.47202223539352417 ], [ 0.5201548337936401, 0.030844390392303467, -0.36515894532203674 ], [ 0.19845305383205414, -0.39812853932380676, 0.1113307997584343 ], [ -0.11037568002939224, 0.22705364227294922, 0.17505411803722382 ], [ -0.2250039279460907, 0.029245590791106224, 0.07371240109205246 ], [ -0.09083367884159088, 0.6948822140693665, -0.40512314438819885 ], [ 0.02989858016371727, -0.2661234736442566, -0.38427746295928955 ], [ -0.27285048365592957, 0.4978788495063782, 0.6776469945907593 ], [ -0.5726526975631714, -0.03312759846448898, -0.20608583092689514 ], [ 0.5882636904716492, 0.20001736283302307, -0.07041220366954803 ], [ 0.07669229805469513, 0.15384872257709503, -0.054611340165138245 ] ]
null
[ [ 2.7854509353637695, 3.5012080669403076, 0.6806150078773499 ], [ 3.5012080669403076, 4.627942085266113, -1.1564350128173828 ], [ 0.6806150078773499, -1.1564350128173828, 2.2736990451812744 ] ]
true
null
null
-86.345299
null
0.500508
1.096522
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:29:48
5771439947269606393406622228102954521651008303858242650499447682413245419659568918890242556375021850258498696382753775651408999556827868515389085658634582
PO_5771439947269606393406622
{"materials-project-id": "mp-124", "temperature": 315, "hash": "1901264063649552057980032765360091244306129156863244765520539936315517545718139405924156609694941144556195633664429638527201258218040275372883302651202181", "id": "MD_1901264063649552057980032"}
MD_1901264063649552057980032
null
[ "Ag_iter_all_Ag_iter2_1_mp-124_interstitials_FCC2_crowdion_315_18" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
6158833408248296148131321879459111780583665428994809865254170682765837462586408992046174791150277120011331268125854513451176749145091123874699327766825436
CO_6158833408248296148131321
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag
Ag
A
[ 47 ]
[ "Ag" ]
[ 1 ]
1
1
[ [ 0, 2.0802741050720215, 2.0802741050720215 ], [ 2.0802741050720215, 0, 2.0802741050720215 ], [ 2.0802741050720215, 2.0802741050720215, 0 ] ]
[ [ 2.185084104537964, 2.255997896194458, 4.080918788909912 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
3835702545501541636031339205548397217089218953569961907776786066110940158384174460914210393462150490851935126985026671916161473167344104923535364267320646
1
VASP
DFT-PBE
null
[ [ 0.000024400000256719068, 0.00013938000483904034, -0.00018851000641006976 ] ]
null
[ [ -0.16593199968338013, 9.999999974752427e-7, 0.0000019999999949504854 ], [ 9.999999974752427e-7, -0.16599500179290771, 0.00006299999949987978 ], [ 0.0000019999999949504854, 0.00006299999949987978, -0.1660120040178299 ] ]
true
null
null
-2.717703
null
0.000236
0.000236
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:49:02
5874462284187985662663916496721021322449822051959840612573954173736601770444339363135860406828570663646498359531623985855091791428825441422842833084554782
PO_5874462284187985662663916
{"materials-project-id": "mp-124", "temperature": 315, "hash": "1901264063649552057980032765360091244306129156863244765520539936315517545718139405924156609694941144556195633664429638527201258218040275372883302651202181", "id": "MD_1901264063649552057980032"}
MD_1901264063649552057980032
null
[ "Ag_iter_all_Ag_iter0_315_1_mp-124_0" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
8805349587474606095770503086126077269113743035349942950999629826662735010867425642313341571785294913967122658830428830741563728545872085813488656271017583
CO_8805349587474606095770503
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag
Ag
A
[ 47 ]
[ "Ag" ]
[ 1 ]
1
1
[ [ 0, 2.0802741050720215, 2.0802741050720215 ], [ 2.0802741050720215, 0, 2.0802741050720215 ], [ 2.0802741050720215, 2.0802741050720215, 0 ] ]
[ [ 0.08698000013828278, 0.08825600147247314, 0.014254000037908554 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
12564317914634933017833761447390525878215957372889990921284594524819963966269377191113330836324048619462409742267537879932176173139698851863448597947586674
1
VASP
DFT-PBE
null
[ [ -0.00008926000009523705, -0.00009418000263394788, 0.00008533999789506197 ] ]
null
[ [ -0.16591300070285797, -0.00005400000009103678, 0.00005199999941396527 ], [ -0.00005400000009103678, -0.1659640073776245, 0.00011899999663000926 ], [ 0.00005199999941396527, 0.00011899999663000926, -0.16596299409866333 ] ]
true
null
null
-2.717703
null
0.000155
0.000155
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:24:23
11123198971984791408841790449476266119400226230343171718871281394550302930213685540299496810156815791876841812725056979303412575595047855213866361317950532
PO_1112319897198479140884179
{"materials-project-id": "mp-124", "temperature": 1260, "hash": "8328333280534599668480665244495013534205131916250553748395247603575458621133451557343901170867215808609131575955333758669127640608507517902470598063908496", "id": "MD_8328333280534599668480665"}
MD_8328333280534599668480665
null
[ "Ag_iter_all_Ag_iter0_315_1_mp-124_2", "Ag_iter_all_Ag_iter0_1260_1_mp-124_6" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
415728995529585740855595578655328548542638597265408043721837214295459118778519857209624356475676822496367948518494045762096033636075950784432952911208305
CO_4157289955295857408555955
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag8
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
8
[ [ 5.513999938964844, 0, 0 ], [ 0, 7.1682000160217285, 0 ], [ 0, 0, 5.513999938964844 ] ]
[ [ 4.116032123565674, 1.6968289613723755, 4.094479084014893 ], [ 1.2821029424667358, 2.20729398727417, 4.443685054779053 ], [ 2.1541759967803955, 6.835231781005859, 1.6343450546264648 ], [ 5.229165077209473, 5.485587120056152, 0.4857330024242401 ], [ 4.9876251220703125, 1.9829440116882324, 1.707440972328186 ], [ 2.352109909057617, 2.740133047103882, 1.8429319858551025 ], [ 1.5666999816894531, 6.995450019836426, 4.420112133026123 ], [ 0.36809399724006653, 4.58913516998291, 3.4272708892822266 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
2671720446522597015719022209620515408736133170829119128413623882109964744263325141288161132585300979847864766577450377692179436200199644012894945676941512
1
VASP
DFT-PBE
null
[ [ -0.7619273066520691, -0.14973604679107666, 1.1372816562652588 ], [ -0.08848150819540024, 2.3616435527801514, 0.4127475321292877 ], [ -0.15280736982822418, 0.204102024435997, 0.09834621846675873 ], [ 0.21991051733493805, -0.0008565600146539509, 0.345583975315094 ], [ 0.8317658305168152, 0.1604401171207428, -1.2015156745910645 ], [ -0.3586800694465637, -0.18095740675926208, -0.0956324115395546 ], [ 0.29008615016937256, -2.4466419219970703, -0.11626441776752472 ], [ 0.019260140135884285, 0.052249569445848465, -0.5798357129096985 ] ]
null
[ [ -6.441497802734375, -1.6735990047454834, -0.9577779769897461 ], [ -1.6735990047454834, -2.3572990894317627, -0.572098970413208 ], [ -0.9577779769897461, -0.572098970413208, -5.432429790496826 ] ]
true
null
null
-17.182522
null
1.173894
2.466521
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:24:55
11028427617977059567740605717205830092052558164562659714424045873602339134066177886023441558173117351160829644612753140037621688350166578428310781739750530
PO_1102842761797705956774060
{"temperature": 1260, "hash": "793708955579570757800968982051693420000843082157434399235740643094350109414342465319324642664231091423434192389540113951748090679376932895685941263591506", "id": "MD_7937089555795707578009689"}
MD_7937089555795707578009689
null
[ "Ag_iter_all_Ag_iter2_5_sc_elastic_B222_dist03_2_1260_1" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
7967688416721205233895378084585784713815988519238027149648500292756670672390499786693188029655231329100179778619744975464347274614856749246523413745075314
CO_7967688416721205233895378
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag
Ag
A
[ 47 ]
[ "Ag" ]
[ 1 ]
1
1
[ [ 0, 2.0802741050720215, 2.0802741050720215 ], [ 2.0802741050720215, 0, 2.0802741050720215 ], [ 2.0802741050720215, 2.0802741050720215, 0 ] ]
[ [ 2.1858270168304443, 2.259643077850342, 4.077006816864014 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
7307408444232025749960020918703585765369032115901867131768960462463500926798092619638596348272280627877780199371265916966399576915428544945050883611353343
1
VASP
DFT-PBE
null
[ [ 0.00002345000029890798, 0.00008956999954534695, -0.0001383399940095842 ] ]
null
[ [ -0.16593000292778015, 0.0000019999999949504854, 0 ], [ 0.0000019999999949504854, -0.16600799560546875, 0.00006800000119255856 ], [ 0, 0.00006800000119255856, -0.16599799692630768 ] ]
true
null
null
-2.717703
null
0.000166
0.000166
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:12:08
6539979985771639190324436878111436833338032042635104124101126845718565368344261215118301151609529587854713474502927932719497715490547471300530017728001216
PO_6539979985771639190324436
{"materials-project-id": "mp-124", "temperature": 315, "hash": "1901264063649552057980032765360091244306129156863244765520539936315517545718139405924156609694941144556195633664429638527201258218040275372883302651202181", "id": "MD_1901264063649552057980032"}
MD_1901264063649552057980032
null
[ "Ag_iter_all_Ag_iter0_315_1_mp-124_1" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
186472983432495305872557097314800891507560836750064982272301709196432095794080434347369137167360544118691122994518785400600936414602187056229362365800070
CO_1864729834324953058725570
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 8.321096420288086, 2.4963290691375732, 0 ], [ 0, 8.321096420288086, 0 ], [ 0, 0, 8.321096420288086 ] ]
[ [ 0.10042499750852585, 2.139883041381836, 2.0515849590301514 ], [ 0.15006700158119202, 2.069701910018921, 6.241641998291016 ], [ 0.05095899850130081, 6.331268787384033, 2.112812042236328 ], [ 0.08822199702262878, 6.298820972442627, 6.26559591293335 ], [ 4.179928779602051, 2.0537331104278564, 2.0661768913269043 ], [ 4.206425189971924, 2.128079891204834, 6.217263221740723 ], [ 4.181009769439697, 6.2649760246276855, 2.0849390029907227 ], [ 4.103455066680908, 6.2065911293029785, 6.266256809234619 ], [ 0.0501910001039505, 8.330552101135254, 8.312884330749512 ], [ 0.06605999916791916, 8.227023124694824, 4.168202877044678 ], [ 0.08778499811887741, 4.158792018890381, 0.02666899934411049 ], [ 0.13939599692821503, 4.2112321853637695, 4.156003952026367 ], [ 4.189801216125488, 8.283242225646973, 8.288446426391602 ], [ 4.193155765533447, 8.304730415344238, 4.158432960510254 ], [ 4.204421043395996, 4.133787155151367, 8.310306549072266 ], [ 4.124868869781494, 4.245145797729492, 4.211864948272705 ], [ 2.090909004211426, 2.051179885864258, 8.216695785522461 ], [ 2.0799410343170166, 2.0093278884887695, 4.212731838226318 ], [ 2.017772912979126, 6.207572937011719, 0.013690999709069729 ], [ 2.141756057739258, 6.171436786651611, 4.2078070640563965 ], [ 6.091111183166504, 2.0373849868774414, 0.01320900022983551 ], [ 6.113245010375977, 2.1026248931884766, 4.158912181854248 ], [ 6.149496078491211, 6.171511173248291, 8.316534996032715 ], [ 6.122467041015625, 6.272007942199707, 4.119993209838867 ], [ 1.9971539974212646, 8.378678321838379, 2.048137903213501 ], [ 2.104703903198242, 8.358404159545898, 6.179994106292725 ], [ 2.1082921028137207, 4.177980899810791, 2.1007449626922607 ], [ 2.0997259616851807, 4.178905010223389, 6.234199047088623 ], [ 6.156123161315918, 8.307191848754883, 2.102583885192871 ], [ 6.131289005279541, 8.31664752960205, 6.260925769805908 ], [ 6.157709121704102, 4.1285810470581055, 2.1040570735931396 ], [ 6.175286769866943, 4.164926052093506, 6.229331016540527 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
13082176149240695899914367295742378499421897196414805779386842406650342044764839726371263543246120466201826478269263595537749158723264051203055022639830227
1
VASP
DFT-PBE
null
[ [ 3.4194085597991943, 0.9043377041816711, 0.039265088737010956 ], [ 2.926222324371338, 0.856523334980011, -0.08605270087718964 ], [ 4.354595184326172, 0.8532217741012573, -0.0868416428565979 ], [ 3.298354148864746, 0.6836884021759033, -0.01789996027946472 ], [ -0.582719087600708, 0.06501799076795578, 0.10836554318666458 ], [ -0.43096423149108887, -0.16937720775604248, 0.018275370821356773 ], [ -0.48911967873573303, -0.07124388962984085, -0.1953527331352234 ], [ 0.0622653104364872, 0.234796941280365, 0.12100324034690857 ], [ 3.3359296321868896, 0.9260721206665039, -0.10784787684679031 ], [ 4.042515277862549, 0.9776953458786011, 0.05731583014130592 ], [ 3.5960047245025635, 0.9744204878807068, -0.02485698089003563 ], [ 2.3896567821502686, 0.4741365909576416, 0.07730107009410858 ], [ -0.548831045627594, -0.04170721024274826, 0.15987710654735565 ], [ -0.4899296760559082, 0.07397735863924026, -0.005397799890488386 ], [ -0.5353599190711975, 0.07252749800682068, 0.1435946673154831 ], [ 0.04375134035944939, -0.5077058672904968, -0.31430912017822266 ], [ 0.4068661034107208, 0.12844637036323547, 0.4580228924751282 ], [ 0.2902563512325287, 0.33678168058395386, -0.42846572399139404 ], [ 0.4989889860153198, 0.20240309834480286, 0.08064538985490799 ], [ -0.06123572960495949, 0.5838546752929688, -0.3034067451953888 ], [ -3.0171682834625244, -0.7902027368545532, 0.0042050001211464405 ], [ -3.9039971828460693, -0.6703655123710632, -0.04584053158760071 ], [ -3.5170443058013916, -0.7962542772293091, -0.03752414882183075 ], [ -2.333746910095215, -0.7946653366088867, 0.19407501816749573 ], [ 0.6498320698738098, -0.14663611352443695, 0.0816277489066124 ], [ 0.3070400357246399, -0.3637060225009918, 0.2892509698867798 ], [ 0.26759231090545654, -0.10731113702058792, -0.13707052171230316 ], [ 0.03335148096084595, -0.14864405989646912, 0.2090563327074051 ], [ -4.157416343688965, -1.169595718383789, -0.17497606575489044 ], [ -3.2063584327697754, -0.9915741682052612, -0.11089681088924408 ], [ -3.4557759761810303, -0.9009259343147278, 0.10508201271295547 ], [ -3.1939480304718018, -0.6795377731323242, -0.07023549824953079 ] ]
null
[ [ 74.1810302734375, 14.986523628234863, 0.26584500074386597 ], [ 14.986523628234863, 2.2105119228363037, -0.09384799748659134 ], [ 0.2658439874649048, -0.09384799748659134, -0.1907780021429062 ] ]
true
null
null
-78.788971
null
2.006352
4.438246
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:12:25
7149039160155679104833953244086898959664861067719591908475152592953881343509164436139816698227319386192803471193963049772167098988599326759061067614008309
PO_7149039160155679104833953
{"materials-project-id": "mp-124", "temperature": 1260, "hash": "8328333280534599668480665244495013534205131916250553748395247603575458621133451557343901170867215808609131575955333758669127640608507517902470598063908496", "id": "MD_8328333280534599668480665"}
MD_8328333280534599668480665
null
[ "Ag_iter_all_Ag_iter0_1260_1_mp-124_elastic_B222_dist03_6_15" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
11364060661045030190915083916389316625639372341939547803643893307348507037042290696970398929991321844696950407370941456647200931893932815386562343780700829
CO_1136406066104503019091508
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag33
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
33
[ [ 8.34000015258789, 0, 0 ], [ 0, 8.34000015258789, 0 ], [ 0, 0, 8.34000015258789 ] ]
[ [ 0, 0, 0 ], [ 2.0850000381469727, 2.0850000381469727, 0 ], [ 0, 2.0850000381469727, 2.0850000381469727 ], [ 2.0850000381469727, 0, 2.0850000381469727 ], [ 4.170000076293945, 0, 0 ], [ 6.255000114440918, 2.0850000381469727, 0 ], [ 4.170000076293945, 2.0850000381469727, 2.0850000381469727 ], [ 6.255000114440918, 0, 2.0850000381469727 ], [ 0, 4.170000076293945, 0 ], [ 2.0850000381469727, 6.255000114440918, 0 ], [ 0, 6.255000114440918, 2.0850000381469727 ], [ 2.0850000381469727, 4.170000076293945, 2.0850000381469727 ], [ 4.170000076293945, 4.170000076293945, 0 ], [ 6.255000114440918, 6.255000114440918, 0 ], [ 4.170000076293945, 6.255000114440918, 2.0850000381469727 ], [ 6.255000114440918, 4.170000076293945, 2.0850000381469727 ], [ 0, 0, 4.170000076293945 ], [ 2.0850000381469727, 2.0850000381469727, 4.170000076293945 ], [ 0, 2.0850000381469727, 6.255000114440918 ], [ 2.0850000381469727, 0, 6.255000114440918 ], [ 4.170000076293945, 0, 4.170000076293945 ], [ 6.255000114440918, 2.0850000381469727, 4.170000076293945 ], [ 4.170000076293945, 2.0850000381469727, 6.255000114440918 ], [ 6.255000114440918, 0, 6.255000114440918 ], [ 0, 4.170000076293945, 4.170000076293945 ], [ 2.0850000381469727, 6.255000114440918, 4.170000076293945 ], [ 0, 6.255000114440918, 6.255000114440918 ], [ 2.0850000381469727, 4.170000076293945, 6.255000114440918 ], [ 4.170000076293945, 4.170000076293945, 4.170000076293945 ], [ 6.255000114440918, 6.255000114440918, 4.170000076293945 ], [ 4.170000076293945, 6.255000114440918, 6.255000114440918 ], [ 6.255000114440918, 4.170000076293945, 6.255000114440918 ], [ 1.0399999618530273, 1.0399999618530273, 1.0399999618530273 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
701108640199443968212764769003519321773447015629970700129950562591930864470901515895191191297725914708544793258668687971900495726127454555768152610192858
1
VASP
DFT-PBE
null
[ [ -17.630268096923828, -17.630266189575195, -17.630266189575195 ], [ 17.39906120300293, 17.39906120300293, -17.313339233398438 ], [ -17.313339233398438, 17.39906120300293, 17.39906120300293 ], [ 17.39906120300293, -17.313339233398438, 17.39906120300293 ], [ 0.14176160097122192, -0.07081642746925354, -0.07081648707389832 ], [ -0.1428443342447281, 0.07128582894802094, -0.07097040861845016 ], [ 0.14165963232517242, 0.07071655988693237, 0.07071655988693237 ], [ -0.14284439384937286, -0.07097029685974121, 0.07128585129976273 ], [ -0.07081645727157593, 0.14176161587238312, -0.07081647217273712 ], [ 0.07128579169511795, -0.1428443342447281, -0.07097034156322479 ], [ -0.0709703266620636, -0.14284436404705048, 0.07128582894802094 ], [ 0.07071653753519058, 0.14165961742401123, 0.07071653753519058 ], [ 0.03492327034473419, 0.03492328152060509, -0.02732026018202305 ], [ -0.03536628931760788, -0.03536631911993027, -0.027369260787963867 ], [ 0.03503375127911568, -0.03515757992863655, 0.027412699535489082 ], [ -0.03515750914812088, 0.03503374010324478, 0.027412740513682365 ], [ -0.07081644237041473, -0.07081644237041473, 0.1417616456747055 ], [ 0.07071655243635178, 0.07071655243635178, 0.14165960252285004 ], [ -0.0709703117609024, 0.07128582894802094, -0.14284436404705048 ], [ 0.07128583639860153, -0.0709703117609024, -0.14284434914588928 ], [ 0.03492327034473419, -0.027320219203829765, 0.03492334857583046 ], [ -0.03515753895044327, 0.02741272933781147, 0.03503379970788956 ], [ 0.03503376990556717, 0.027412699535489082, -0.035157520323991776 ], [ -0.03536631911993027, -0.027369270101189613, -0.035366371273994446 ], [ -0.02732026018202305, 0.03492327034473419, 0.03492328152060509 ], [ 0.027412720024585724, -0.03515755012631416, 0.03503376990556717 ], [ -0.02736927941441536, -0.03536636009812355, -0.035366348922252655 ], [ 0.02741268090903759, 0.03503374010324478, -0.03515756130218506 ], [ 0.018290260806679726, 0.01829022914171219, 0.018290219828486443 ], [ -0.018306119367480278, -0.018306119367480278, 0.018318669870495796 ], [ 0.018318679183721542, -0.018306100741028786, -0.018306130543351173 ], [ -0.018306100741028786, 0.018318669870495796, -0.018306149169802666 ], [ 0.14823946356773376, 0.14823932945728302, 0.14823918044567108 ] ]
null
[ [ 69.38131713867188, 0.3285660147666931, 0.3285599946975708 ], [ 0.3285660147666931, 69.38133239746094, 0.3285619914531708 ], [ 0.3285599946975708, 0.3285619914531708, 69.3813247680664 ] ]
true
null
null
-58.147926
null
3.756054
30.536518
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:36:52
764812898706648355788441231421896146826489882635354760249189864780850295221579067628998191654712242774313525397323650668814938130199626680179144644107330
PO_7648128987066483557884412
{"materials-project-id": "mp-124", "temperature": 1260, "hash": "8328333280534599668480665244495013534205131916250553748395247603575458621133451557343901170867215808609131575955333758669127640608507517902470598063908496", "id": "MD_8328333280534599668480665"}
MD_8328333280534599668480665
null
[ "Ag_iter_all_Ag_iter0_315_1_mp-124_interstitials_FCC2_interTd_2", "Ag_iter_all_Ag_iter0_1260_1_mp-124_interstitials_FCC2_interTd_7" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
7999906208614906847806638505325147657868750023040443609723631900023152586584316418505397762532319403793367338041792683622471362180459913033317604918998683
CO_7999906208614906847806638
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag24
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
24
[ [ 5.89218807220459, 0, 0 ], [ -2.946094036102295, 5.327463150024414, 0 ], [ -2.94608998298645, 2.3646628856658936, 13.801606178283691 ] ]
[ [ -0.0672060027718544, 2.970733880996704, 13.489225387573242 ], [ 1.4986059665679932, 1.6501209735870361, 6.533425807952881 ], [ -1.4949309825897217, 5.656317234039307, 13.596917152404785 ], [ -0.276542991399765, 4.260944843292236, 6.457363128662109 ], [ -2.9228570461273193, 2.8036670684814453, 13.380916595458984 ], [ -1.5854040384292603, 1.82328200340271, 6.559079170227051 ], [ -4.594605922698975, 5.482854843139648, 13.585567474365234 ], [ -3.086332082748413, 4.390295028686523, 6.391495227813721 ], [ -0.132191002368927, 2.18483304977417, 2.0690178871154785 ], [ -1.4899009466171265, 3.663106918334961, 9.031004905700684 ], [ -1.4998489618301392, 5.013116836547852, 1.9687420129776 ], [ -3.045973062515259, 6.1473917961120605, 8.714974403381348 ], [ 2.8500890731811523, 2.300251007080078, 1.9437040090560913 ], [ 1.4655009508132935, 3.5388898849487305, 8.914609909057617 ], [ 1.2230089902877808, 4.910572052001953, 2.0109920501708984 ], [ -0.18959000706672668, 6.297732830047607, 8.826299667358398 ], [ -3.106203079223633, 5.9400858879089355, 4.196887969970703 ], [ -4.532684803009033, 7.193097114562988, 11.199898719787598 ], [ -1.2898550033569336, 3.2662110328674316, 4.18198299407959 ], [ -2.9700610637664795, 4.659618854522705, 11.203630447387695 ], [ -0.06540299952030182, 6.029400825500488, 4.254199981689453 ], [ 1.2208399772644043, 1.9398130178451538, 10.993391036987305 ], [ 1.5586260557174683, 3.3044629096984863, 4.274723052978516 ], [ -0.056008998304605484, 4.500316143035889, 11.250715255737305 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
7935796865177623740648993529337592963602610173700593143236591010292473375925226618057327408219512555432400124506795031007334010646684948847502103802497042
1
VASP
DFT-PBE
null
[ [ 0.10574627667665482, -0.5310882925987244, -0.08010178804397583 ], [ -0.6535874009132385, 0.20185743272304535, -0.2398512065410614 ], [ -0.6373059749603271, -0.1381404846906662, -0.7089425921440125 ], [ 0.8769084811210632, 0.4626553952693939, 0.7498151063919067 ], [ -0.5358994603157043, 0.34630802273750305, 0.38154056668281555 ], [ 0.04983782023191452, -0.42948365211486816, 0.06945744156837463 ], [ 0.8556685447692871, 0.2695034146308899, -0.5155349969863892 ], [ -0.018569229170680046, -0.0710252895951271, 0.9684900641441345 ], [ 0.446089506149292, 0.14167135953903198, -1.241428256034851 ], [ -0.07382190972566605, -0.30725812911987305, -0.6569911241531372 ], [ -0.6118482947349548, -0.14714814722537994, -0.03468009829521179 ], [ -0.30449193716049194, 0.08207304030656815, 0.24766255915164948 ], [ -0.05678587034344673, 0.017792489379644394, 0.6140493750572205 ], [ -0.12115020304918289, 0.6005834937095642, -0.8099013566970825 ], [ 0.6593183875083923, 0.14133967459201813, -0.113790363073349 ], [ 0.6896184682846069, -0.4290771782398224, 0.37310391664505005 ], [ 0.4092392325401306, -0.07839933782815933, 0.3730015754699707 ], [ -0.11476012319326401, -0.2626347839832306, -0.30144739151000977 ], [ -0.8933283686637878, 0.3123595118522644, 0.07603064924478531 ], [ -0.2272949367761612, -0.08293896168470383, 0.22958797216415405 ], [ -0.06031071022152901, -0.07605443149805069, 0.1351657658815384 ], [ 0.40082594752311707, -0.4186815619468689, 1.0190476179122925 ], [ -0.23865680396556854, -0.20580175518989563, -0.27468404173851013 ], [ 0.054707128554582596, 0.6017129421234131, -0.2597881257534027 ] ]
null
[ [ -2.278502941131592, -0.4988439977169037, -0.06859499961137772 ], [ -0.49884501099586487, -1.7004050016403198, -3.5319809913635254 ], [ -0.06859499961137772, -3.5319809913635254, 13.446988105773926 ] ]
true
null
null
-63.534264
null
0.734819
1.326729
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:39:52
13177354558295904150142462808197076496964225223723406696268637697132552469715942994323432855668474045737085893962599451574063575323041245227868995823845018
PO_1317735455829590415014246
{"materials-project-id": "mp-989737", "temperature": 315, "hash": "1303153961966051304389306745161979687820769317562912431376859268627918911483247706423830849865130180564570440011238910665293369422487025390606993778282662", "id": "MD_1303153961966051304389306"}
MD_1303153961966051304389306
null
[ "Ag_iter_all_Ag_iter2_0_mp-989737_elastic_B222_dist03_9_315_2" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
3343303772810255542794307768991730294765805120124339059740686812662820430797666533367283535077244407930923026896124173339243563451716805084930415945155556
CO_3343303772810255542794307
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag64
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
64
[ [ 6.9874677658081055, 0, 0 ], [ 0, 11.674210548400879, 0 ], [ 0, 0, 19.95984649658203 ] ]
[ [ 1.7517460584640503, 0.09057199954986572, 3.524416923522949 ], [ 1.8728439807891846, 11.607784271240234, 13.565924644470215 ], [ 1.6563999652862549, 4.618332862854004, 3.6906840801239014 ], [ 1.7146860361099243, 4.56061315536499, 13.655533790588379 ], [ 5.286516189575195, 11.619829177856445, 3.576827049255371 ], [ 5.3218560218811035, 0.10014499723911285, 13.556714057922363 ], [ 5.26964807510376, 4.537840843200684, 3.6410210132598877 ], [ 5.140657901763916, 4.40513277053833, 13.645593643188477 ], [ 6.908009052276611, 11.65359115600586, 1.347121000289917 ], [ 6.915417194366455, 11.426886558532715, 11.370646476745605 ], [ 6.9657368659973145, 4.441747188568115, 1.41177499294281 ], [ 0.11397100239992142, 4.5357561111450195, 11.361021995544434 ], [ 3.5619380474090576, 11.597804069519043, 1.3159879446029663 ], [ 3.5737171173095703, 11.634742736816406, 11.354275703430176 ], [ 3.598388910293579, 4.43474006652832, 1.3459479808807373 ], [ 3.408360004425049, 4.651037216186523, 11.440479278564453 ], [ 1.7586020231246948, 2.2028300762176514, 8.386198997497559 ], [ 1.7274249792099, 2.0809199810028076, 18.68411636352539 ], [ 1.6215109825134277, 6.653547763824463, 8.629870414733887 ], [ 1.8782390356063843, 6.561832904815674, 18.653810501098633 ], [ 5.124268054962158, 2.1980819702148438, 8.644648551940918 ], [ 5.192509174346924, 2.3269309997558594, 18.581462860107422 ], [ 5.244818210601807, 6.643075942993164, 8.591344833374023 ], [ 5.165154933929443, 6.824487209320068, 18.483375549316406 ], [ 6.79210901260376, 2.3640129566192627, 6.298282146453857 ], [ 0.04231699928641319, 2.3309390544891357, 16.20684051513672 ], [ 0.050342001020908356, 6.773622989654541, 6.394571781158447 ], [ 0.05307700112462044, 6.7659711837768555, 16.33697509765625 ], [ 3.5441179275512695, 2.267957925796509, 6.3655009269714355 ], [ 3.450881004333496, 2.277611017227173, 16.370574951171875 ], [ 3.5012340545654297, 6.694454193115234, 6.418700218200684 ], [ 3.525294065475464, 6.793734073638916, 16.31216812133789 ], [ 0.02546600066125393, 0.18984800577163696, 8.640585899353027 ], [ 6.935564041137695, 0.023242000490427017, 18.507034301757812 ], [ 6.930343151092529, 4.5996198654174805, 8.776201248168945 ], [ 0.041002001613378525, 4.35403299331665, 18.626981735229492 ], [ 3.5185999870300293, 11.644265174865723, 8.65106201171875 ], [ 3.542926073074341, 0.06579600274562836, 18.633100509643555 ], [ 3.644397020339966, 4.4635820388793945, 8.626113891601562 ], [ 3.4259440898895264, 4.353865146636963, 18.547651290893555 ], [ 1.7107820510864258, 0.10129000246524811, 6.288997173309326 ], [ 1.7887279987335205, 11.594079971313477, 16.251543045043945 ], [ 1.5974940061569214, 4.4529829025268555, 6.511631011962891 ], [ 1.7797000408172607, 4.475207805633545, 16.302547454833984 ], [ 5.417226791381836, 0.017139000818133354, 6.382449150085449 ], [ 5.224923133850098, 0.06590499728918076, 16.50667381286621 ], [ 5.292913913726807, 4.5375518798828125, 6.433551788330078 ], [ 5.159346103668213, 4.684199810028076, 16.3593807220459 ], [ 6.957174777984619, 2.304218053817749, 3.70585298538208 ], [ 6.961569786071777, 2.124073028564453, 13.490614891052246 ], [ 6.979160785675049, 6.670464038848877, 3.563291072845459 ], [ 0.006023999769240618, 6.846631050109863, 13.534760475158691 ], [ 3.49731707572937, 2.1964550018310547, 3.523858070373535 ], [ 3.394170045852661, 2.2740659713745117, 13.598599433898926 ], [ 3.4521729946136475, 6.788754940032959, 3.63858699798584 ], [ 3.528346061706543, 6.680683135986328, 13.567081451416016 ], [ 1.849810004234314, 2.3834691047668457, 1.342329978942871 ], [ 1.744907021522522, 2.153201103210449, 11.32036304473877 ], [ 1.7876390218734741, 6.726527214050293, 1.3122819662094116 ], [ 1.756301999092102, 6.737868785858154, 11.402664184570312 ], [ 5.319746971130371, 2.1444640159606934, 1.4273780584335327 ], [ 5.116969108581543, 2.272017002105713, 11.380825996398926 ], [ 5.183174133300781, 6.685760021209717, 1.2946360111236572 ], [ 5.284812927246094, 6.629746913909912, 11.404037475585938 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
4202806639496333363030790789692126201596972381623584064813461353343003697763966167654180581085033623254573149490642842975488564667224863368741052894617699
1
VASP
DFT-PBE
null
[ [ -0.16475516557693481, -0.11170937120914459, -0.12121494859457016 ], [ -0.21804557740688324, 0.04332534968852997, -0.33276617527008057 ], [ 0.6013664603233337, -0.6251941323280334, 0.010156489908695221 ], [ -0.27991700172424316, -0.2399766743183136, -0.15331429243087769 ], [ -0.062446389347314835, 0.1532932072877884, 0.17401057481765747 ], [ -0.6621445417404175, -0.4527904987335205, 0.5114438533782959 ], [ -0.4005812406539917, -0.16128264367580414, 0.16081345081329346 ], [ 0.5649885535240173, 0.006258329842239618, -0.16646268963813782 ], [ 0.4342343211174011, -0.07205791026353836, -0.16726000607013702 ], [ 0.14530254900455475, 0.3623233437538147, -0.0035109398886561394 ], [ -0.02755657024681568, 0.2044053077697754, -0.08474764972925186 ], [ -0.15791858732700348, -0.5531927347183228, 0.764157235622406 ], [ -0.07770472764968872, 0.17125676572322845, 0.4960259199142456 ], [ 0.012348939664661884, -0.05193784832954407, 0.11501117050647736 ], [ 0.022493580356240273, 0.20095452666282654, 0.18269646167755127 ], [ 0.06268355995416641, -0.8727341890335083, -0.3792239725589752 ], [ 0.06099412962794304, 0.5486016273498535, 0.5839128494262695 ], [ -0.17078940570354462, 0.24815846979618073, -0.5892655253410339 ], [ 0.6024238467216492, 0.20260456204414368, 0.08502368628978729 ], [ -0.20876334607601166, 0.19498339295387268, -0.6565610766410828 ], [ 0.3741310238838196, 0.10663247853517532, 0.036242078989744186 ], [ 0.3561071753501892, -0.3639383316040039, 0.015393580310046673 ], [ -0.07255139201879501, 0.6862874031066895, 0.11440055817365646 ], [ 0.14558371901512146, -0.35928115248680115, 0.18453355133533478 ], [ 0.3005049526691437, -0.41914162039756775, 0.6485630869865417 ], [ -0.16916507482528687, -0.1224718913435936, 0.3767460286617279 ], [ -0.1306491643190384, 0.04986526817083359, -0.32746610045433044 ], [ 0.16621620953083038, -0.11290813237428665, 0.13068903982639313 ], [ 0.24863101541996002, 0.04906686022877693, -0.5896521806716919 ], [ 0.0576697401702404, -0.10947638750076294, -0.09244842082262039 ], [ -0.27692651748657227, -0.12882013618946075, -0.02565873973071575 ], [ -0.5468728542327881, 0.25736120343208313, -0.08145245909690857 ], [ -0.03161954879760742, -0.4056098163127899, 0.12128587067127228 ], [ 0.2388746291399002, -0.08932054042816162, 0.3593415319919586 ], [ -0.13370420038700104, -1.0984488725662231, -0.507632315158844 ], [ 0.053835220634937286, 0.3852904438972473, -0.2482164055109024 ], [ -0.16002823412418365, -0.027191389352083206, -0.45967352390289307 ], [ -0.11415310949087143, -0.23673680424690247, -0.329909086227417 ], [ -0.75875324010849, 0.0005165800102986395, 0.24058732390403748 ], [ 0.026396509259939194, 0.135389506816864, 0.21699681878089905 ], [ -0.11369194835424423, 0.15519964694976807, 0.1662822663784027 ], [ -0.03535567969083786, 0.3159579336643219, 0.5119545459747314 ], [ 0.41766589879989624, 0.07750950753688812, -0.1533723771572113 ], [ -0.08850841224193573, 0.35320746898651123, 0.3483065664768219 ], [ -0.3125154674053192, -0.10963241755962372, -0.05516925826668739 ], [ -0.15488813817501068, 0.09750598669052124, -0.9603909850120544 ], [ -0.14468194544315338, 0.37736642360687256, -0.29793781042099 ], [ 0.42558711767196655, -0.6100956797599792, 0.165643110871315 ], [ 0.27701544761657715, -0.13826777040958405, -0.7114878296852112 ], [ 0.6022335290908813, 0.7376015186309814, -0.0413997508585453 ], [ -0.19798439741134644, 0.5962256193161011, -0.05979064106941223 ], [ -0.1071772500872612, -0.22045785188674927, 0.33623266220092773 ], [ 0.1519388109445572, 0.3774881362915039, 0.46640148758888245 ], [ -0.0834096372127533, -0.12241137772798538, 0.11980690807104111 ], [ 0.09386654943227768, -0.14934596419334412, -0.15413038432598114 ], [ 0.02505538985133171, 0.21152819693088531, 0.14358064532279968 ], [ -0.42727428674697876, -0.524861752986908, 0.37852099537849426 ], [ -0.007879350334405899, 0.029641620814800262, -0.4092220962047577 ], [ 0.019491149112582207, -0.21765339374542236, 0.6444070935249329 ], [ -0.16148950159549713, 0.5197645425796509, -0.16151660680770874 ], [ -0.18066705763339996, 0.33074966073036194, -0.2779731750488281 ], [ 0.23093843460083008, 0.2555660605430603, -0.07061827182769775 ], [ 0.05485720932483673, 0.04869287833571434, 0.16733096539974213 ], [ 0.06691799312829971, 0.21427512168884277, -0.3039286732673645 ] ]
null
[ [ -29.095563888549805, 0.7622020244598389, 1.3693679571151733 ], [ 0.7622020244598389, -11.275193214416504, 0.6258050203323364 ], [ 1.3693679571151733, 0.6258050203323364, 3.465708017349243 ] ]
true
null
null
-149.155304
null
0.519888
1.217439
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:15:28
10654411065949504122496471756270680175394170609084608168552058171246146591813641961158045427881214972690055539406696925546859434353800364836165317985842074
PO_1065441106594950412249647
{"temperature": 315, "hash": "9448874345651185153904896602152043498408640619552965762906793411703841946627691234681604118158452857211706046710685768556528075034080088725605612963914522", "id": "MD_9448874345651185153904896"}
MD_9448874345651185153904896
null
[ "Ag_iter_all_Ag_iter0_315_4_eI8KAHKA9NeQjf48uVhI3OmTw2An_elastic_B222_dist03_2_8", "Ag_iter_all_Ag_iter0_315_4_eI8KAHKA9NeQjf48uVhI3OmTw2An_elastic_B222_dist03_2_19" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
2123270717682466099445292675511710764495844140177091794093047909117188436824978683724882575337214794702468005140733321444237426098688827661861127089695464
CO_2123270717682466099445292
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag8
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
8
[ [ 5.513999938964844, 0, 0 ], [ 0, 5.756784915924072, 0 ], [ 0, -1.584436058998108, 5.281454086303711 ] ]
[ [ 5.021152973175049, 2.6685829162597656, 1.2377320528030396 ], [ 0.6147729754447937, -0.729004979133606, 3.5934131145477295 ], [ 4.958763122558594, -0.15600299835205078, 0.7628399729728699 ], [ 0.6449599862098694, 1.8983240127563477, 4.053846836090088 ], [ 3.2560019493103027, 0.5308780074119568, 3.229801893234253 ], [ 2.1343729496002197, 1.3356640338897705, 0.7013840079307556 ], [ 2.418958902359009, 3.941783905029297, 1.3563929796218872 ], [ 3.007009983062744, 3.2380781173706055, 4.077823162078857 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
7539435320569915635645016972597104632550737518632179900831245228157131207204920106730518578298514568379727432408240919374188922701275875207378874263325545
1
VASP
DFT-PBE
null
[ [ -0.03929600864648819, -0.00946688000112772, 0.2825133502483368 ], [ -0.18754976987838745, -0.7477105855941772, -0.3705383837223053 ], [ 0.0020575900562107563, -0.15189608931541443, 0.2540155351161957 ], [ -0.43309006094932556, 0.5359933376312256, -0.08516161888837814 ], [ 0.26697951555252075, -0.19482900202274323, 0.00574252987280488 ], [ 0.05650696903467178, -0.521264374256134, -0.10777595639228821 ], [ -0.24659807980060577, 0.593986988067627, 0.3097279965877533 ], [ 0.580671489238739, 0.49463072419166565, -0.2885296642780304 ] ]
null
[ [ -7.690324783325195, 0.9472939968109131, 0.10688000172376633 ], [ 0.9472939968109131, -4.061809062957764, 0.1283770054578781 ], [ 0.10688000172376633, 0.1283770054578781, -6.608667850494385 ] ]
true
null
null
-20.209862
null
0.565777
0.855304
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:20:55
10835076181179418705252879119492808083066193365061186747898541487880444976523034214529483873940235327161390585605872552508849535354540387008099281107466830
PO_1083507618117941870525287
{"temperature": 315, "hash": "9448874345651185153904896602152043498408640619552965762906793411703841946627691234681604118158452857211706046710685768556528075034080088725605612963914522", "id": "MD_9448874345651185153904896"}
MD_9448874345651185153904896
null
[ "Ag_iter_all_Ag_iter2_5_sc_elastic_B222_dist03_9_315_2" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
6354669786053874333470262528378187945465318440410484608677439916440061679599054741521736223259149923357090894163854534789041293122170100723310271096514141
CO_6354669786053874333470262
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag64
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
64
[ [ 6.9874677658081055, 0, 0 ], [ 0, 6.2861127853393555, 0 ], [ 0, 0, 19.95984649658203 ] ]
[ [ 1.74720299243927, 0.006723999977111816, 3.5806729793548584 ], [ 1.7505340576171875, 0.0023670000955462456, 13.56247329711914 ], [ 1.7435259819030762, 4.4830827713012695, 3.5819098949432373 ], [ 1.7465180158615112, 4.481184959411621, 13.561323165893555 ], [ 5.241952896118164, 0.002597999991849065, 3.5815539360046387 ], [ 5.243577003479004, 0.007368000224232674, 13.56091022491455 ], [ 5.241994857788086, 4.480312824249268, 3.5801870822906494 ], [ 5.236938953399658, 4.47654390335083, 13.56132984161377 ], [ 6.984707832336426, 0.0035729999653995037, 1.4065990447998047 ], [ 6.985243797302246, 6.283156871795654, 11.387491226196289 ], [ 6.986898899078369, 4.477289199829102, 1.4113999605178833 ], [ 0.00342399999499321, 4.480860233306885, 11.389336585998535 ], [ 3.495699882507324, 0.0019150000298395753, 1.404973030090332 ], [ 3.4958930015563965, 0.003246000036597252, 11.386896133422852 ], [ 3.4966189861297607, 4.477057933807373, 1.4089970588684082 ], [ 3.4914369583129883, 4.4842658042907715, 11.393003463745117 ], [ 1.7473119497299194, 2.2543509006500244, 8.563072204589844 ], [ 1.7466470003128052, 2.2516520023345947, 18.553152084350586 ], [ 1.742663025856018, 0.44243401288986206, 8.573283195495605 ], [ 1.7506510019302368, 0.44004499912261963, 18.55545997619629 ], [ 5.2368388175964355, 2.2548000812530518, 8.57061767578125 ], [ 5.238752841949463, 2.2588601112365723, 18.54964828491211 ], [ 5.240771770477295, 0.4415299892425537, 8.57217788696289 ], [ 5.238337993621826, 0.4477669894695282, 18.549781799316406 ], [ 6.9819159507751465, 2.259922981262207, 6.397646903991699 ], [ 0.0013439999893307686, 2.258687973022461, 16.375703811645508 ], [ 0.0015800000401213765, 0.44573700428009033, 6.398396015167236 ], [ 0.0011050000321120024, 0.44579601287841797, 16.376506805419922 ], [ 3.4947359561920166, 2.256850004196167, 6.4011688232421875 ], [ 3.4925599098205566, 2.257297992706299, 16.380929946899414 ], [ 3.4943459033966064, 0.4439209997653961, 6.398507118225098 ], [ 3.495316982269287, 0.44608500599861145, 16.376285552978516 ], [ 0.0006259999936446548, 0.009724999777972698, 8.573629379272461 ], [ 6.985682964324951, 0.004860000219196081, 18.55019760131836 ], [ 6.986093044281006, 4.483276844024658, 8.574707984924316 ], [ 0.0011320000048726797, 4.474643230438232, 18.55123519897461 ], [ 3.494581937789917, 0.0034839999862015247, 8.574760437011719 ], [ 3.4953339099884033, 0.006254999898374081, 18.554397583007812 ], [ 3.4988698959350586, 4.478129863739014, 8.56994915008545 ], [ 3.49186110496521, 4.474926948547363, 18.54831886291504 ], [ 1.7460260391235352, 0.006670000031590462, 6.394711017608643 ], [ 1.7480000257492065, 0.0016380000161007047, 16.373741149902344 ], [ 1.7422690391540527, 4.4777750968933105, 6.404171943664551 ], [ 1.7479610443115234, 4.477952003479004, 16.378629684448242 ], [ 5.245800971984863, 0.004745000042021275, 6.397596836090088 ], [ 5.240386962890625, 0.005847000051289797, 16.382654190063477 ], [ 5.242037773132324, 4.479738235473633, 6.402527809143066 ], [ 5.237783908843994, 4.484829902648926, 16.380216598510742 ], [ 6.986176013946533, 2.2580580711364746, 3.5830469131469727 ], [ 6.986053943634033, 2.2520880699157715, 13.5569486618042 ], [ 6.987454891204834, 0.44234800338745117, 3.581573009490967 ], [ 0.0003549999964889139, 0.44812700152397156, 13.56066608428955 ], [ 3.4937028884887695, 2.254383087158203, 3.5766100883483887 ], [ 3.4911859035491943, 2.2572309970855713, 13.5595064163208 ], [ 3.4924979209899902, 0.44645100831985474, 3.5837769508361816 ], [ 3.4946320056915283, 0.44300898909568787, 13.561710357666016 ], [ 1.7503470182418823, 2.2608048915863037, 1.4087790250778198 ], [ 1.7468830347061157, 2.2537529468536377, 11.389779090881348 ], [ 1.7478970289230347, 0.44491100311279297, 1.4046430587768555 ], [ 1.7472660541534424, 0.4442389905452728, 11.388636589050293 ], [ 5.242859840393066, 2.253235101699829, 1.4119939804077148 ], [ 5.236905097961426, 2.2566170692443848, 11.391054153442383 ], [ 5.239037036895752, 0.4434739947319031, 1.4046779870986938 ], [ 5.241693019866943, 0.44167500734329224, 11.388835906982422 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
5605840734570051941424278142718882956422354709080843243071146310283040791008100540695779649632257980771675132551887011914851132504967875534513843857291726
1
VASP
DFT-PBE
null
[ [ 0.009555920027196407, 11.416560173034668, 7.938512325286865 ], [ -0.48845410346984863, 11.516195297241211, 8.12127685546875 ], [ -0.03057749941945076, -30.26299476623535, 0.8034902811050415 ], [ -0.08967196941375732, -30.450098037719727, 0.7763642072677612 ], [ -0.38132911920547485, 11.494495391845703, 7.994531154632568 ], [ -0.135053813457489, 10.838301658630371, 8.191977500915527 ], [ -0.022237269207835197, -30.349624633789062, 0.7794085144996643 ], [ -0.07520140707492828, -29.669252395629883, 0.7898381948471069 ], [ 0.38893628120422363, 11.2401762008667, -8.083112716674805 ], [ 0.3991926610469818, 11.802294731140137, -8.102253913879395 ], [ 0.039864540100097656, -30.019498825073242, -0.7220737338066101 ], [ 0.08291289955377579, -30.849851608276367, -0.738486647605896 ], [ -0.3827718496322632, 11.200614929199219, -7.959254264831543 ], [ -0.18611498177051544, 11.76734447479248, -8.222904205322266 ], [ 0.00676729017868638, -30.130435943603516, -0.7068622708320618 ], [ -0.0736600011587143, -30.648365020751953, -0.7116758823394775 ], [ 0.07417362183332443, 30.10376739501953, 0.6479007005691528 ], [ -0.08011631667613983, 30.101654052734375, 0.7257385849952698 ], [ 0.8140331506729126, -11.350382804870605, 8.12092399597168 ], [ -0.5438377857208252, -11.495466232299805, 7.988066673278809 ], [ -0.044020239263772964, 29.977767944335938, 0.768370509147644 ], [ 0.02708440087735653, 30.126283645629883, 0.783872663974762 ], [ -0.025940800085663795, -11.204146385192871, 8.050996780395508 ], [ 0.35439804196357727, -11.130619049072266, 8.18659782409668 ], [ -0.10916230082511902, 29.880346298217773, -0.7822504639625549 ], [ -0.0008676499710418284, 29.97687530517578, -0.7758185863494873 ], [ 0.16230611503124237, -10.905401229858398, -8.008597373962402 ], [ 0.03847159817814827, -11.119216918945312, -8.10781478881836 ], [ 0.01334891002625227, 29.983434677124023, -0.770723283290863 ], [ -0.04786305874586105, 30.11634063720703, -0.7205739617347717 ], [ 0.2468184530735016, -11.337706565856934, -7.975883960723877 ], [ -0.25342291593551636, -11.198579788208008, -8.117467880249023 ], [ -0.33030059933662415, 11.251590728759766, 8.08859634399414 ], [ 0.1574724167585373, 11.025640487670898, 7.990109920501709 ], [ -0.032810889184474945, -30.082395553588867, 0.7971839904785156 ], [ 0.044206660240888596, -29.686861038208008, 0.7900702357292175 ], [ -0.5231263041496277, 11.389981269836426, 8.126909255981445 ], [ 0.0916241705417633, 10.71896743774414, 8.1174955368042 ], [ 0.036602750420570374, -30.097244262695312, 0.7147077322006226 ], [ -0.053028371185064316, -29.62932777404785, 0.698178768157959 ], [ 0.32695189118385315, 11.035415649414062, -8.246009826660156 ], [ 0.0227961502969265, 11.357217788696289, -8.013790130615234 ], [ -0.04177163913846016, -29.822580337524414, -0.6359354853630066 ], [ -0.00812830962240696, -30.21307945251465, -0.6960797309875488 ], [ -0.49947425723075867, 11.305217742919922, -8.195446968078613 ], [ 0.2749699652194977, 11.524346351623535, -8.052860260009766 ], [ -0.06695015728473663, -30.124208450317383, -0.7256265878677368 ], [ -0.024702129885554314, -30.472143173217773, -0.8277753591537476 ], [ -0.005305089987814426, 29.7557373046875, 0.7867125272750854 ], [ -0.010648610070347786, 30.723791122436523, 0.7321600914001465 ], [ 0.05707038938999176, -10.924676895141602, 8.045814514160156 ], [ 0.5772326588630676, -11.762731552124023, 8.077712059020996 ], [ 0.020820019766688347, 30.39860725402832, 0.6959050893783569 ], [ -0.05927501991391182, 29.883037567138672, 0.7610572576522827 ], [ 0.37512460350990295, -11.52847957611084, 8.119622230529785 ], [ 0.3021647036075592, -11.050043106079102, 8.111272811889648 ], [ 0.014164979569613934, 29.712051391601562, -0.7014694809913635 ], [ -0.01111696008592844, 30.247880935668945, -0.792769730091095 ], [ -0.21727831661701202, -10.987486839294434, -8.1118745803833 ], [ -0.21462884545326233, -11.372633934020996, -8.054418563842773 ], [ 0.06437382847070694, 30.251300811767578, -0.6832547187805176 ], [ -0.06544774025678635, 29.84341049194336, -0.7646310925483704 ], [ 0.06186502054333687, -11.268952369689941, -8.14361572265625 ], [ 0.04899096116423607, -10.821636199951172, -8.170198440551758 ] ]
null
[ [ 1758.2235107421875, 0.8061190247535706, 0.032248999923467636 ], [ 0.8061190247535706, 1920.5706787109375, -0.7420910000801086 ], [ 0.03224800154566765, -0.7420910000801086, 391.03228759765625 ] ]
true
null
null
379.313568
null
21.99568
30.858801
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:56:24
6504558543743332911381922436210932840017235040716716822886012687155895021232660068395894396610245925863973006128379701775950025396211925041056440006963053
PO_6504558543743332911381922
{"temperature": 315, "hash": "9448874345651185153904896602152043498408640619552965762906793411703841946627691234681604118158452857211706046710685768556528075034080088725605612963914522", "id": "MD_9448874345651185153904896"}
MD_9448874345651185153904896
null
[ "Ag_iter_all_Ag_iter0_315_4_eI8KAHKA9NeQjf48uVhI3OmTw2An_elastic_B222_dist03_3_9" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
4786888036879020714828666544384519689928710629795524334117042803492012347356294935122554596026692425284908758039102434881837559204865282422182470250598519
CO_4786888036879020714828666
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag24
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
24
[ [ -7.659843921661377, 0, 0 ], [ 3.8299219608306885, 5.102784156799316, 0 ], [ 3.8299169540405273, -1.7009259462356567, -14.409299850463867 ] ]
[ [ -2.8802309036254883, 0.16878600418567657, -0.13897399604320526 ], [ 2.591279983520508, 4.2166900634765625, -7.230518817901611 ], [ -1.5460129976272583, 2.701478958129883, -0.02049800008535385 ], [ 0.0800509974360466, 1.8196510076522827, -7.225982189178467 ], [ -5.798511981964111, 0.0781639963388443, -0.13043400645256042 ], [ -4.243422985076904, -0.56455397605896, -7.280276775360107 ], [ -4.307118892669678, 2.6729040145874023, -0.13570700585842133 ], [ -3.045353889465332, 1.6824090480804443, -7.220698833465576 ], [ -0.04347600042819977, 1.6309959888458252, -2.483971118927002 ], [ 1.4512100219726562, 0.48441699147224426, -9.639513969421387 ], [ 1.574215054512024, 4.055642127990723, -2.394742012023926 ], [ 3.2372050285339355, 3.3731579780578613, -9.691582679748535 ], [ -2.8040099143981934, 1.6438649892807007, -2.574371099472046 ], [ -1.3221509456634521, 0.8681340217590332, -9.67970085144043 ], [ -1.2575780153274536, 4.16468620300293, -2.5721189975738525 ], [ -0.024948999285697937, 3.6399450302124023, -9.617525100708008 ], [ 0.1469389945268631, -0.09166199713945389, -5.170474052429199 ], [ 1.5954220294952393, -1.0547579526901245, -11.860005378723145 ], [ 1.409155011177063, 2.4228808879852295, -4.827767848968506 ], [ 3.2634310722351074, 1.4896520376205444, -11.86992359161377 ], [ -3.046360969543457, 0.01860399916768074, -4.87515115737915 ], [ -1.4588500261306763, -0.634427011013031, -12.087926864624023 ], [ -1.3667680025100708, 2.441382884979248, -4.888399124145508 ], [ 0.02323400042951107, 1.9152790307998657, -12.134381294250488 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
128858514541869926721849333844278286298731569440036560765335529368267079135468187152658262653571551838042471429956886313530485983490116075072666408932807
1
VASP
DFT-PBE
null
[ [ -0.2708953320980072, -0.10505460947751999, 0.5898841619491577 ], [ -0.7742562294006348, -0.17557871341705322, -0.1562936156988144 ], [ 0.4166918694972992, -1.4045554399490356, -0.08833269029855728 ], [ 0.039334218949079514, -0.24307489395141602, -0.6478138566017151 ], [ -0.5404261946678162, 1.3498162031173706, -0.17516711354255676 ], [ -1.075637698173523, -0.41321173310279846, 0.8674721717834473 ], [ -0.6578187346458435, -0.11600089073181152, -0.6972434520721436 ], [ 0.532447099685669, 1.3225551843643188, -0.15736183524131775 ], [ 0.49552860856056213, -0.46532461047172546, 0.23361125588417053 ], [ 0.3236580491065979, 0.367031455039978, 0.3788370192050934 ], [ 0.5843363404273987, -0.7267804741859436, -0.32479432225227356 ], [ 0.3395828306674957, -0.8753820061683655, -0.16946712136268616 ], [ -0.47129061818122864, 0.43663081526756287, 0.2036549299955368 ], [ -0.4018700122833252, 0.6927381753921509, 0.14323270320892334 ], [ -0.11083830893039703, 0.3122889995574951, -0.34435996413230896 ], [ 0.26356807351112366, -0.4743747413158417, -1.4118804931640625 ], [ 0.4619416892528534, -0.19883857667446136, 0.9866859316825867 ], [ 0.14387239515781403, -0.2462283968925476, -0.11988908797502518 ], [ 0.6652553677558899, -0.0022675099316984415, 0.022356849163770676 ], [ -0.018484199419617653, 0.07090785354375839, 0.2409781515598297 ], [ 0.039047688245773315, 0.18750986456871033, 0.07186633348464966 ], [ 0.07532995939254761, 0.09266909956932068, 0.0555100291967392 ], [ -0.3978577256202698, 0.2689923346042633, -0.2315138578414917 ], [ 0.33949577808380127, 0.34569430351257324, 0.7305516004562378 ] ]
null
[ [ -18.65433120727539, 0.38165199756622314, 1.188599944114685 ], [ 0.38165199756622314, -11.048697471618652, 6.494441986083984 ], [ 1.188601016998291, 6.494441986083984, -5.579153060913086 ] ]
true
null
null
-56.072372
null
0.823827
1.512583
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:30:14
12628982630489714623409597529510968588823612775132018311603218263485346944162171993106692165466153932960438323285322119490657591796441711983367137637461699
PO_1262898263048971462340959
{"materials-project-id": "mp-989737", "temperature": 1260, "hash": "7369907572514802664472459792656479822350432190284584914985299482512071508250441675821061406089948279795071975091192420951258952297780368277524012689188713", "id": "MD_7369907572514802664472459"}
MD_7369907572514802664472459
null
[ "Ag_iter_all_Ag_iter0_1260_0_mp-989737_elastic_B222_dist03_0_6" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
3156049540694897300776992780638731798727389802751638178539162102184782988917438724121073077557553568628567939106896524095063426336663155876404934722012094
CO_3156049540694897300776992
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag8
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
8
[ [ 5.513999938964844, 0, 0 ], [ 0, 7.1682000160217285, 0 ], [ 0, 0, 5.513999938964844 ] ]
[ [ 4.117505073547363, 1.6932049989700317, 4.097898960113525 ], [ 1.2727669477462769, 2.2114369869232178, 4.443167209625244 ], [ 2.1644890308380127, 6.825681209564209, 1.6288570165634155 ], [ 5.230574131011963, 5.481656074523926, 0.4812470078468323 ], [ 4.983220100402832, 1.9900519847869873, 1.7126649618148804 ], [ 2.3453309535980225, 2.73471999168396, 1.8477380275726318 ], [ 1.5631059408187866, 6.9978718757629395, 4.4198899269104 ], [ 0.3790130019187927, 4.597981929779053, 3.4245359897613525 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
7884633820709619464987275832119386461669808564371706833020670295589534664844911377723594039799465762561254957816359750924802621740672634704624917549171085
1
VASP
DFT-PBE
null
[ [ -0.8064428567886353, -0.16369296610355377, 1.1507924795150757 ], [ -0.05565806105732918, 2.3298492431640625, 0.42533454298973083 ], [ -0.15180344879627228, 0.1999780684709549, 0.11289173364639282 ], [ 0.21608604490756989, -0.0023830800782889128, 0.3547441363334656 ], [ 0.8327090740203857, 0.16864031553268433, -1.2173556089401245 ], [ -0.354893296957016, -0.18024887144565582, -0.10313408821821213 ], [ 0.3045347034931183, -2.3979363441467285, -0.12705667316913605 ], [ 0.015457719564437866, 0.04612249135971069, -0.5957351922988892 ] ]
null
[ [ -6.370730876922607, -1.6268750429153442, -0.953341007232666 ], [ -1.6268750429153442, -2.3559179306030273, -0.5767520070075989 ], [ -0.953341007232666, -0.5767520070075989, -5.376957893371582 ] ]
true
null
null
-17.18012
null
1.173546
2.420534
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:38:25
4648760496689720623776111362147113762647895599025961740223407661065489029949097073010985499734377987675012559929757938181651569382129035786838725170973258
PO_4648760496689720623776111
{"temperature": 1260, "hash": "793708955579570757800968982051693420000843082157434399235740643094350109414342465319324642664231091423434192389540113951748090679376932895685941263591506", "id": "MD_7937089555795707578009689"}
MD_7937089555795707578009689
null
[ "Ag_iter_all_Ag_iter2_5_sc_elastic_B222_dist03_2_1260_8" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
8331117438629486352952881144937591153934876545048375380043110051483463439772166582175511364757317903766628037977636033831426412207785187745618546148613777
CO_8331117438629486352952881
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 2.9111320972442627, -5.0422282218933105, 0 ], [ 2.9111320972442627, 5.0422282218933105, 0 ], [ -5.678225040435791, 0, 18.927417755126953 ] ]
[ [ 0.0010209999745711684, 0.005994000006467104, 4.72738790512085 ], [ 0.00926399976015091, -0.004788000136613846, 14.195741653442383 ], [ 1.4474860429763794, 2.5317680835723877, 4.736989974975586 ], [ -1.4562400579452515, -2.5151569843292236, 14.199438095092773 ], [ 1.4591009616851807, -2.525330066680908, 4.729568004608154 ], [ -1.4480129480361938, 2.528702974319458, 14.191875457763672 ], [ 2.9147720336914062, 0.0037990000564604998, 4.73272705078125 ], [ -2.9200050830841064, -0.005528000183403492, 14.199456214904785 ], [ 0.13736799359321594, -0.0017989999614655972, 18.926237106323242 ], [ -0.00531500019133091, -0.017961999401450157, 9.46486759185791 ], [ 1.454319953918457, 2.517435073852539, 0.004157000221312046 ], [ 1.4642289876937866, 2.5262649059295654, 9.462894439697266 ], [ -4.21763277053833, -2.527017116546631, 18.922212600708008 ], [ 1.4610979557037354, -2.5237278938293457, 9.463397026062012 ], [ -2.7597930431365967, -0.004251000005751848, 18.925628662109375 ], [ 2.9056379795074463, 0.013580000028014183, 9.471966743469238 ], [ 1.456855058670044, -0.8450239896774292, 7.081141948699951 ], [ -4.3670268058776855, -0.8517069816589355, 16.569931030273438 ], [ -0.010212999768555164, -3.36682391166687, 7.0998687744140625 ], [ -2.9015491008758545, 1.6694869995117188, 16.56909942626953 ], [ -0.009123999625444412, 1.6772079467773438, 7.099816799163818 ], [ -2.9154930114746094, -3.354978084564209, 16.56125831604004 ], [ -1.4549570083618164, -0.8479470014572144, 7.097134113311768 ], [ -1.4609529972076416, -0.8325160145759583, 16.555044174194336 ], [ 1.4420139789581299, 0.8495280146598816, 2.3608338832855225 ], [ 1.4590810537338257, 0.8464699983596802, 11.819923400878906 ], [ 2.915229082107544, 3.364327907562256, 2.3692328929901123 ], [ 0.002920999890193343, -1.6777520179748535, 11.828455924987793 ], [ 2.9138031005859375, -1.6791960000991821, 2.3695499897003174 ], [ -0.0027149999514222145, 3.3641409873962402, 11.832855224609375 ], [ 4.368398189544678, 0.838720977306366, 2.369507074356079 ], [ -1.4514620304107666, 0.8440769910812378, 11.827906608581543 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
10076398922481827484161004562308036600361002163515284943885823776411685655796902685879082134560847639086929887501429273784591539025437695818614139599698326
1
VASP
DFT-PBE
null
[ [ 0.018342429772019386, -0.026026420295238495, 0.021887369453907013 ], [ -0.047043539583683014, 0.048763029277324677, -0.005057139787822962 ], [ 0.05664635822176933, -0.04461789131164551, -0.01965639926493168 ], [ 0.0428277812898159, -0.04147334024310112, -0.011315380223095417 ], [ -0.04526117071509361, 0.02718782052397728, 0.00744479987770319 ], [ -0.04921757057309151, -0.08485756069421768, 0.021388670429587364 ], [ -0.03699130937457085, 0.020988449454307556, -0.026218099519610405 ], [ 0.061039671301841736, 0.07757776975631714, -0.03138194978237152 ], [ -0.03232796862721443, -0.006819599773734808, 0.01674455963075161 ], [ 0.03981732949614525, 0.08800686150789261, -0.036549199372529984 ], [ -0.04816533997654915, 0.020873529836535454, -0.015643129125237465 ], [ -0.08475703001022339, -0.02363773062825203, 0.0032329598907381296 ], [ -0.11035464704036713, 0.04417407140135765, 0.094638392329216 ], [ 0.02642511948943138, 0.016772719100117683, -0.016958920285105705 ], [ -0.13430406153202057, 0.016423670575022697, 0.06768962740898132 ], [ 0.0144166499376297, -0.08080162853002548, -0.06367745995521545 ], [ -0.015308690257370472, -0.0008581400034017861, 0.08178765326738358 ], [ 0.037185560911893845, 0.04177866131067276, -0.04401811957359314 ], [ 0.03380260989069939, -0.0011800900101661682, -0.016526760533452034 ], [ -0.012292839586734772, 0.04023919999599457, -0.06732992827892303 ], [ 0.01848617009818554, -0.02663997933268547, 0.01645243912935257 ], [ 0.15190467238426208, -0.07396308332681656, -0.04338273033499718 ], [ -0.019081510603427887, 0.030851760879158974, 0.017447829246520996 ], [ 0.1335289180278778, -0.08810482174158096, 0.0009399299742653966 ], [ 0.08835592120885849, -0.028429700061678886, 0.025057919323444366 ], [ -0.0218183696269989, 0.007873940281569958, 0.05963924899697304 ], [ -0.001335300039499998, -0.018611710518598557, -0.017599359154701233 ], [ -0.013271939940750599, -0.001160940038971603, 0.02211187034845352 ], [ -0.02922872081398964, 0.0384904183447361, -0.022388260811567307 ], [ 0.03390087932348251, 0.015701739117503166, -0.030897729098796844 ], [ -0.048238739371299744, 0.023002339527010918, -0.028399929404258728 ], [ -0.007662349846214056, -0.011147850193083286, 0.0405423603951931 ] ]
null
[ [ 9.419243812561035, -0.39082199335098267, -0.5553669929504395 ], [ -0.39082199335098267, 3.164546012878418, 0.13116799294948578 ], [ -0.5553669929504395, 0.13116799294948578, 10.817361831665039 ] ]
true
null
null
-86.822075
null
0.074193
0.174435
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:31:32
1030539261281818537341709388008783799456738481557452810217642709591579278015930388768318526166789598468954560344968460117399913131840178980996099184510883
PO_1030539261281818537341709
{"materials-project-id": "mp-8566", "temperature": 1260, "hash": "3607014462430280100943246663438427879436346551450381038823753778253088670965950441956008500589099843141438118981671400718353914148461928019545349757294996", "id": "MD_3607014462430280100943246"}
MD_3607014462430280100943246
null
[ "Ag_iter_all_Ag_iter0_1260_2_mp-8566_elastic_B222_dist03_11_10" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
4677061116098059348977124085093858396008828402868228220206623899635863261031297152645863351582270795317383363528174507810174493421788832280051915248059229
CO_4677061116098059348977124
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag8
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
8
[ [ 3.859800100326538, 0, 0 ], [ 0, 5.513999938964844, 0 ], [ 0, 0, 5.513999938964844 ] ]
[ [ 0.4728420078754425, 1.3227839469909668, 0.8026000261306763 ], [ 0.38016900420188904, 4.0988240242004395, 3.3270809650421143 ], [ 0.32780399918556213, 4.325061798095703, 0.5757650136947632 ], [ 0.5669310092926025, 1.3645119667053223, 3.524298906326294 ], [ 2.3188889026641846, 0.028790000826120377, 4.943953037261963 ], [ 2.390091896057129, 5.462696075439453, 2.1036620140075684 ], [ 2.3796279430389404, 2.8031580448150635, 4.8382978439331055 ], [ 2.191641092300415, 2.6501729488372803, 1.9403419494628906 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
11485594487527346403263629745176489406579225903527970796313238008335203861174946772138813240988278291976683716912295932663942434776896711033866067498652611
1
VASP
DFT-PBE
null
[ [ -1.6537914276123047, 1.2897473573684692, -0.9828722476959229 ], [ 0.2017246037721634, -0.16673040390014648, 0.5143176317214966 ], [ 1.0488859415054321, -2.8532345294952393, 0.6401940584182739 ], [ -1.713067889213562, -0.16387319564819336, 0.25094690918922424 ], [ 0.31467339396476746, 0.4134005010128021, -1.7632783651351929 ], [ -0.39279893040657043, -0.016770100221037865, 0.8606443405151367 ], [ 0.003664860036224127, -0.1418718844652176, -0.6307801604270935 ], [ 2.1915383338928223, 1.6392368078231812, 1.1109380722045898 ] ]
null
[ [ 25.946134567260742, 0.31957000494003296, 0.9018920063972473 ], [ 0.31957000494003296, 26.0915584564209, 0.04100500047206879 ], [ 0.9018920063972473, 0.04100500047206879, 25.12407684326172 ] ]
true
null
null
-18.667818
null
1.765441
3.106599
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:54:35
10107421756321452585241851280674421923914071993645204241787913343401749657109547838099650782166451069369351371575819305985566517860879297799174370652654726
PO_1010742175632145258524185
{"temperature": 1260, "hash": "793708955579570757800968982051693420000843082157434399235740643094350109414342465319324642664231091423434192389540113951748090679376932895685941263591506", "id": "MD_7937089555795707578009689"}
MD_7937089555795707578009689
null
[ "Ag_iter_all_Ag_iter2_5_sc_elastic_B222_dist03_1_1260_9" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
8280355349685508101855607586937812137694021226310939715977419576143965078910987686511719154485712296749351710890316961836119303474855081976411644812056077
CO_8280355349685508101855607
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 10.228272438049316, 0, 0 ], [ 0, 5.9052958488464355, 0 ], [ 0, -2.878993034362793, 9.596641540527344 ] ]
[ [ 0.39223599433898926, 1.3474839925765991, 3.6609299182891846 ], [ 0.8215609788894653, -2.2801849842071533, 8.283679008483887 ], [ 0.3150460124015808, 4.3642778396606445, 3.7692270278930664 ], [ 1.1287250518798828, 0.6600549817085266, 8.686053276062012 ], [ 5.513554096221924, 1.5765249729156494, 3.7032089233398438 ], [ 6.0467071533203125, -2.242090940475464, 8.499421119689941 ], [ 5.578059196472168, 4.565439224243164, 3.372633934020996 ], [ 6.158934116363525, 0.20353500545024872, 8.33139705657959 ], [ 1.8472280502319336, 4.589250087738037, 1.3882290124893188 ], [ 1.8540129661560059, -0.9953529834747314, 5.949808120727539 ], [ 1.9516860246658325, 1.5065959692001343, 1.033756971359253 ], [ 2.0933420658111572, 1.930345058441162, 6.3175578117370605 ], [ 6.854637145996094, 4.784599781036377, 0.8300930261611938 ], [ 6.922345161437988, -1.0946400165557861, 5.7478461265563965 ], [ 7.259243011474609, 2.012824058532715, 1.2615580558776855 ], [ 6.970681190490723, 1.9980440139770508, 6.074957847595215 ], [ 3.083479881286621, 2.792396068572998, 3.8170130252838135 ], [ 3.4263319969177246, -0.9679210186004639, 8.284567832946777 ], [ 2.9470551013946533, 0.053373001515865326, 3.7086269855499268 ], [ 3.911997079849243, 2.01931095123291, 8.505297660827637 ], [ 8.05372428894043, 3.258323907852173, 3.807054042816162 ], [ 8.46650218963623, -1.091120958328247, 8.317129135131836 ], [ 7.747260093688965, 0.2492929995059967, 3.4850120544433594 ], [ 8.524513244628906, 1.9144879579544067, 8.378478050231934 ], [ 4.548215866088867, 3.2009921073913574, 1.0653539896011353 ], [ 4.4099321365356445, 3.447175979614258, 6.034689903259277 ], [ 4.325527191162109, 0.16915200650691986, 1.2434979677200317 ], [ 4.456796169281006, 0.2662560045719147, 5.843357086181641 ], [ 9.47114372253418, 3.34424090385437, 1.0238009691238403 ], [ 9.6094970703125, 3.0845870971679688, 5.976044178009033 ], [ 9.442745208740234, 0.25488799810409546, 1.3101030588150024 ], [ 9.51960563659668, -0.036761000752449036, 5.83582878112793 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
1969254313005048983173225011200400534360290684758294473295308246426919824880650591155671350866427946216787804533716151000790967499659776469841780246479118
1
VASP
DFT-PBE
null
[ [ 0.014027629978954792, 0.49172767996788025, -0.10715830326080322 ], [ -0.006993109825998545, -0.2845284640789032, 0.2746087312698364 ], [ 0.4284208416938782, 0.006744360085576773, -1.143298864364624 ], [ -0.20415601134300232, -0.21910305321216583, -1.1419439315795898 ], [ -0.34301215410232544, 0.6415172815322876, -0.5919018983840942 ], [ -0.23505143821239471, -1.9309492111206055, -0.26137644052505493 ], [ -0.9452479481697083, -0.4581960439682007, -0.05101069062948227 ], [ -0.547874927520752, 2.417759418487549, -0.658561646938324 ], [ 0.276748389005661, 0.06516183167695999, 0.5230186581611633 ], [ 0.1521974802017212, -0.2576209306716919, 0.5361292362213135 ], [ -0.3687112331390381, 0.5864541530609131, 0.7386122345924377 ], [ -0.48497745394706726, -0.300683856010437, -0.23644152283668518 ], [ 0.09156481176614761, 0.2699601948261261, 1.084298014640808 ], [ 0.035547900944948196, 0.21936555206775665, 1.0375102758407593 ], [ -1.2192410230636597, -0.6669473648071289, 0.3605852425098419 ], [ -0.1852450966835022, -0.558894693851471, 0.17765526473522186 ], [ -0.7759503722190857, 0.678648054599762, -0.928035318851471 ], [ 0.2282288372516632, 0.049678459763526917, 0.10842368751764297 ], [ -0.3926018178462982, -0.3724871277809143, -0.9915503263473511 ], [ -0.7825534343719482, -0.6117179989814758, -0.6197118759155273 ], [ -0.21103017032146454, -0.5786133408546448, -1.145376205444336 ], [ 1.2924164533615112, -0.03853078931570053, -0.19635559618473053 ], [ 1.3375931978225708, 0.1110781580209732, -0.035470351576805115 ], [ 0.788636326789856, -0.03620399907231331, -0.5375756621360779 ], [ -0.4849175810813904, -0.5576105117797852, 0.4861939251422882 ], [ 0.5588775873184204, -0.30969446897506714, 0.22923286259174347 ], [ 0.5196000933647156, 0.6053399443626404, 0.5390444397926331 ], [ 0.32124072313308716, 0.6419370174407959, 1.068726658821106 ], [ 0.7385773062705994, 0.0194137804210186, 0.681684672832489 ], [ 0.22377406060695648, -0.5914270877838135, 0.626808226108551 ], [ 0.511693000793457, 0.0182823296636343, -0.44495803117752075 ], [ -0.333048015832901, 0.950547993183136, 0.6174275279045105 ] ]
null
[ [ 11.490386962890625, 3.1428089141845703, -0.6846719980239868 ], [ 3.1428089141845703, 6.858942031860352, -0.6472640037536621 ], [ -0.6846719980239868, -0.6472640037536621, 11.474540710449219 ] ]
true
null
null
-83.31237
null
1.040945
2.56504
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:13:18
6534369448765691291209618251375508042453345400405049263186603625158849225488065177030591111273525383305581901177550360648061407715773190678487380692725643
PO_6534369448765691291209618
{"materials-project-id": "mp-10597", "temperature": 1260, "hash": "13286679212619921099003614589661135797502845301679723817575449411011993163331085690675936048892081785590016785954832167051919897906318395360960558655412066", "id": "MD_1328667921261992109900361"}
MD_1328667921261992109900361
null
[ "Ag_iter_all_Ag_iter2_3_mp-10597_elastic_B222_dist03_10_1260_8" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
4140345959871646411591216647903481262402513674787342977437790151841862872811103144453065831544393901808576814825506977618789240497448806767893847309447249
CO_4140345959871646411591216
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag24
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
24
[ [ 6.151625156402588, 0, 0 ], [ 1.609537959098816, 4.887580871582031, 0 ], [ -2.5870509147644043, -1.6291919946670532, 14.409299850463867 ] ]
[ [ 4.76432991027832, 2.999147891998291, 0.571943998336792 ], [ 3.5705089569091797, 1.788398027420044, 6.8083319664001465 ], [ 0.4339919984340668, 3.0638749599456787, 14.118163108825684 ], [ 1.5313119888305664, -0.33345600962638855, 8.094496726989746 ], [ 1.7274010181427002, 2.7568631172180176, 0.8594440221786499 ], [ 0.37351301312446594, 2.0657119750976562, 6.6647868156433105 ], [ 2.2915050983428955, -1.4936670064926147, 14.082151412963867 ], [ 4.892155170440674, -0.33588600158691406, 7.865734100341797 ], [ 6.220396041870117, 3.3677170276641846, 2.6846868991851807 ], [ 1.5648980140686035, 2.055522918701172, 9.149988174438477 ], [ 3.3485209941864014, 0.8356199860572815, 1.8570220470428467 ], [ 2.8642420768737793, -0.036469001322984695, 10.344828605651855 ], [ 3.544848918914795, 3.815640926361084, 2.9067978858947754 ], [ 4.657194137573242, 2.36348295211792, 9.131321907043457 ], [ -0.06979800015687943, 0.6297079920768738, 2.04449200630188 ], [ -0.2662389874458313, 0.11151300370693207, 10.333333969116211 ], [ 1.8154469728469849, 1.5723919868469238, 4.043019771575928 ], [ 1.0059529542922974, 0.3320840001106262, 12.927515983581543 ], [ 1.5259389877319336, 4.225089073181152, 5.108613967895508 ], [ 0.2984119951725006, 2.498944044113159, 11.511465072631836 ], [ 4.612873077392578, 1.311939001083374, 4.224295139312744 ], [ 4.050093173980713, 0.3732919991016388, 12.674695014953613 ], [ 4.70573091506958, 3.8580849170684814, 5.228267192840576 ], [ 3.246772050857544, 2.615983009338379, 11.33384895324707 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
4226380554621986881217470713262931049706551647262193722578425352623108803707551600248396301820454414223915102591607105708262375176588843275641183466999150
1
VASP
DFT-PBE
null
[ [ 0.8733803033828735, -0.7264592051506042, -0.06852562725543976 ], [ -1.1111418008804321, 0.05313026160001755, -0.7473260164260864 ], [ 0.6804764270782471, 1.4588098526000977, -0.20844222605228424 ], [ -0.09877703338861465, -0.9581436514854431, -1.480301022529602 ], [ 0.07708671689033508, -0.9970224499702454, -0.8551129698753357 ], [ -0.16469037532806396, -0.5791538953781128, -0.4818517565727234 ], [ 0.2844097912311554, -1.2013599872589111, -0.25149548053741455 ], [ -0.41899389028549194, -0.21621395647525787, -0.2903454899787903 ], [ -0.027858959510922432, 0.003980579786002636, 2.1412131786346436 ], [ 0.20644384622573853, 1.3136699199676514, -0.2634872794151306 ], [ -0.12784907221794128, 0.6074660420417786, -0.7347633838653564 ], [ 0.5270949006080627, 0.15430958569049835, 0.19882352650165558 ], [ -1.5857192277908325, -0.953788697719574, 0.06910751014947891 ], [ 0.8635458946228027, -0.172280415892601, -0.2509133219718933 ], [ 1.0357788801193237, 0.48496878147125244, -0.12487328052520752 ], [ 0.11117994785308838, -0.6700027585029602, 0.41783657670021057 ], [ -0.29367154836654663, 0.009727690368890762, 0.614919900894165 ], [ -1.1724343299865723, 0.14674854278564453, -1.2815299034118652 ], [ 0.8162151575088501, -0.4446377754211426, 0.5345553755760193 ], [ -0.5782479643821716, 0.9665157794952393, -0.1684858649969101 ], [ -0.13044273853302002, 0.48702725768089294, 0.3376956880092621 ], [ 0.45955297350883484, 0.11057499796152115, 0.7002829909324646 ], [ 0.40543848276138306, 0.7576684951782227, 1.2197867631912231 ], [ -0.6309949159622192, 0.3643766939640045, 0.9717139601707458 ] ]
null
[ [ 8.34460163116455, -4.520493030548096, 6.021879196166992 ], [ -4.520493030548096, 14.702913284301758, -0.8899369835853577 ], [ 6.021880149841309, -0.8899369835853577, 19.086891174316406 ] ]
true
null
null
-60.923237
null
1.180015
2.141398
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:11:09
2684005645177664374849587149535650231918658235720476151752052480056479716155515836286014264851614086154224252106995755512592404033509561870991434472777592
PO_2684005645177664374849587
{"materials-project-id": "mp-989737", "temperature": 1260, "hash": "7369907572514802664472459792656479822350432190284584914985299482512071508250441675821061406089948279795071975091192420951258952297780368277524012689188713", "id": "MD_7369907572514802664472459"}
MD_7369907572514802664472459
null
[ "Ag_iter_all_Ag_iter2_0_mp-989737_elastic_B222_dist03_6_1260_1" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
3994929554422150196867156032978885584056432980676131287782777566493632593600141769743841653258553895065799904705633315906735729755313036925824291374040482
CO_3994929554422150196867156
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag64
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
64
[ [ 6.9874677658081055, 0, 0 ], [ 0, 6.2861127853393555, 0 ], [ 0, 0, 19.95984649658203 ] ]
[ [ 1.7476660013198853, 0.009975000284612179, 3.5779271125793457 ], [ 1.7555769681930542, 6.285739898681641, 13.562308311462402 ], [ 1.7389309406280518, 4.488924026489258, 3.5845000743865967 ], [ 1.7460379600524902, 4.484415054321289, 13.563212394714355 ], [ 5.2438130378723145, 0.00017600000137463212, 3.580018997192383 ], [ 5.247669219970703, 0.011505999602377415, 13.558595657348633 ], [ 5.243913173675537, 4.482344150543213, 3.580406904220581 ], [ 5.231903076171875, 4.473392009735107, 13.563228607177734 ], [ 6.980910778045654, 0.002491000108420849, 1.4056750535964966 ], [ 6.9821858406066895, 6.27309513092041, 11.387870788574219 ], [ 6.986117839813232, 4.475162029266357, 1.4134409427642822 ], [ 0.00813400000333786, 4.483642101287842, 11.388620376586914 ], [ 3.498404026031494, 6.284665107727051, 1.401811957359314 ], [ 3.4988620281219482, 0.0017130000051110983, 11.386459350585938 ], [ 3.500586986541748, 4.474613189697266, 1.4077340364456177 ], [ 3.488279104232788, 4.491732120513916, 11.39732837677002 ], [ 1.7479239702224731, 2.251689910888672, 8.553560256958008 ], [ 1.746343970298767, 2.2452800273895264, 18.55758285522461 ], [ 1.7368810176849365, 0.43939000368118286, 8.574177742004395 ], [ 1.7558560371398926, 0.43371498584747314, 18.559429168701172 ], [ 5.231666088104248, 2.252758026123047, 8.571484565734863 ], [ 5.236211776733398, 2.262402057647705, 18.549259185791016 ], [ 5.241006851196289, 0.4372420012950897, 8.571554183959961 ], [ 5.235226154327393, 0.45205700397491455, 18.545940399169922 ], [ 6.974279880523682, 2.2649269104003906, 6.394552230834961 ], [ 0.0031930000986903906, 2.261991024017334, 16.370040893554688 ], [ 0.0037539999466389418, 0.44723400473594666, 6.399969100952148 ], [ 0.0026259999722242355, 0.447376012802124, 16.375587463378906 ], [ 3.4961140155792236, 2.2576279640197754, 6.402917861938477 ], [ 3.4909451007843018, 2.2586920261383057, 16.38245391845703 ], [ 3.4951870441436768, 0.4429219961166382, 6.400232791900635 ], [ 3.49749493598938, 0.448062002658844, 16.375059127807617 ], [ 0.0014880000380799174, 0.017103999853134155, 8.574999809265137 ], [ 6.983226776123047, 0.005547000095248222, 18.54693031311035 ], [ 6.984200954437256, 4.48938512802124, 8.581199645996094 ], [ 0.002689999993890524, 4.468875885009766, 18.553028106689453 ], [ 3.4957470893859863, 0.0022789998911321163, 8.57768726348877 ], [ 3.497533082962036, 0.008860999718308449, 18.556903839111328 ], [ 3.5059330463409424, 4.477158069610596, 8.56989574432373 ], [ 3.4892849922180176, 4.469552040100098, 18.546100616455078 ], [ 1.7448689937591553, 0.009847000241279602, 6.391214847564697 ], [ 1.7495590448379517, 6.2840070724487305, 16.369014739990234 ], [ 1.7359449863433838, 4.476315975189209, 6.410050868988037 ], [ 1.749464988708496, 4.476736068725586, 16.376989364624023 ], [ 5.2529520988464355, 0.005274000111967325, 6.398069858551025 ], [ 5.240093231201172, 0.007891000248491764, 16.390188217163086 ], [ 5.244013786315918, 4.480978965759277, 6.406146049499512 ], [ 5.233910083770752, 4.493072986602783, 16.38076400756836 ], [ 6.984397888183594, 2.260495901107788, 3.5872011184692383 ], [ 6.984108924865723, 2.2463150024414062, 13.55282211303711 ], [ 6.987438201904297, 0.4391849935054779, 3.580065965652466 ], [ 0.0008430000161752105, 0.45291200280189514, 13.558014869689941 ], [ 3.4936599731445312, 2.2517669200897217, 3.5719120502471924 ], [ 3.4876809120178223, 2.258531093597412, 13.558895111083984 ], [ 3.490797996520996, 0.4489299952983856, 3.585299015045166 ], [ 3.495867967605591, 0.4407550096511841, 13.56049633026123 ], [ 1.7551319599151611, 2.2670209407806396, 1.40721595287323 ], [ 1.746906042098999, 2.250269889831543, 11.389669418334961 ], [ 1.7493150234222412, 0.4452719986438751, 1.4010289907455444 ], [ 1.7478140592575073, 0.4436759948730469, 11.390593528747559 ], [ 5.245966911315918, 2.2490410804748535, 1.4148529767990112 ], [ 5.2318220138549805, 2.2570719718933105, 11.392699241638184 ], [ 5.236886978149414, 0.44185999035835266, 1.4011119604110718 ], [ 5.243195056915283, 0.4375869929790497, 11.391064643859863 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
4519154651481272407842788886555366516535958110104089264541171845234465917549217193051965847747697825600571919726095009681286489116430622677661076314957111
1
VASP
DFT-PBE
null
[ [ 0.022847739979624748, 11.662240982055664, 7.739059925079346 ], [ -1.1577526330947876, 11.903056144714355, 8.172501564025879 ], [ -0.07424791157245636, -30.500288009643555, 0.8862088918685913 ], [ -0.21578870713710785, -30.946125030517578, 0.821286141872406 ], [ -0.9062482714653015, 11.850687026977539, 7.87562370300293 ], [ -0.330313503742218, 10.286593437194824, 8.34792423248291 ], [ -0.05293627083301544, -30.70848846435547, 0.8280964493751526 ], [ -0.17318962514400482, -29.089616775512695, 0.8497413396835327 ], [ 0.9226246476173401, 11.242348670959473, -8.085803031921387 ], [ 0.9387636780738831, 12.585710525512695, -8.125100135803223 ], [ 0.09441448003053665, -29.923051834106445, -0.6917157769203186 ], [ 0.2065199315547943, -31.89803123474121, -0.731597900390625 ], [ -0.9094253778457642, 11.149693489074707, -7.793031215667725 ], [ -0.43711569905281067, 12.497801780700684, -8.41991138458252 ], [ 0.016804030165076256, -30.186635971069336, -0.6557093858718872 ], [ -0.17941558361053467, -31.4189453125, -0.6630642414093018 ], [ 0.176287442445755, 30.117048263549805, 0.5148488879203796 ], [ -0.1903829127550125, 30.117847442626953, 0.7001947164535522 ], [ 1.9338533878326416, -11.504453659057617, 8.17458724975586 ], [ -1.2959128618240356, -11.849146842956543, 7.861084938049316 ], [ -0.10387133061885834, 29.822433471679688, 0.800936758518219 ], [ 0.06429889053106308, 30.17641258239746, 0.838856041431427 ], [ -0.05872922018170357, -11.162524223327637, 8.006356239318848 ], [ 0.8388945460319519, -10.978992462158203, 8.33849048614502 ], [ -0.2562093734741211, 29.58774757385254, -0.8322139382362366 ], [ -0.002156419912353158, 29.821245193481445, -0.8185936808586121 ], [ 0.3832712471485138, -10.444592475891113, -7.906378269195557 ], [ 0.08950398117303848, -10.95799446105957, -8.144043922424316 ], [ 0.03190736845135689, 29.83823585510254, -0.8070068359375 ], [ -0.11394117027521133, 30.152267456054688, -0.6876131296157837 ], [ 0.5841759443283081, -11.475071907043457, -7.83062744140625 ], [ -0.6005995869636536, -11.145777702331543, -8.170609474182129 ], [ -0.7899116277694702, 11.282376289367676, 8.09868049621582 ], [ 0.3819788694381714, 10.732779502868652, 7.8717122077941895 ], [ -0.07794052362442017, -30.072269439697266, 0.8683685064315796 ], [ 0.10332661122083664, -29.134653091430664, 0.8500290513038635 ], [ -1.2420681715011597, 11.597890853881836, 8.188118934631348 ], [ 0.2151646763086319, 10.010395050048828, 8.166683197021484 ], [ 0.08680427819490433, -30.106449127197266, 0.6738852858543396 ], [ -0.12328288704156876, -28.997886657714844, 0.6381598114967346 ], [ 0.7753741145133972, 10.754103660583496, -8.468847274780273 ], [ 0.05483486130833626, 11.523014068603516, -7.924834251403809 ], [ -0.09700439125299454, -29.45140838623047, -0.4904048442840576 ], [ -0.019372060894966125, -30.383010864257812, -0.6287881135940552 ], [ -1.1849974393844604, 11.39551830291748, -8.35055923461914 ], [ 0.6558550000190735, 11.916162490844727, -8.018465995788574 ], [ -0.1594974845647812, -30.170272827148438, -0.6994557976722717 ], [ -0.06056366115808487, -30.998186111450195, -0.9463293552398682 ], [ -0.012183990329504013, 29.29714584350586, 0.8422071933746338 ], [ -0.02714204043149948, 31.600534439086914, 0.7138363122940063 ], [ 0.13604173064231873, -10.495123863220215, 7.999269008636475 ], [ 1.3745235204696655, -12.49197006225586, 8.071297645568848 ], [ 0.050773900002241135, 30.822582244873047, 0.6262138485908508 ], [ -0.13942916691303253, 29.598722457885742, 0.7835443019866943 ], [ 0.8904411792755127, -11.930131912231445, 8.176607131958008 ], [ 0.7187110781669617, -10.791168212890625, 8.151019096374512 ], [ 0.03230297937989235, 29.195432662963867, -0.6442963480949402 ], [ -0.02652481012046337, 30.466447830200195, -0.8590496778488159 ], [ -0.5133785605430603, -10.645578384399414, -8.150259971618652 ], [ -0.5107548236846924, -11.56331729888916, -8.017324447631836 ], [ 0.15407772362232208, 30.47178840637207, -0.5976706147193909 ], [ -0.15322013199329376, 29.504165649414062, -0.7921074032783508 ], [ 0.14600594341754913, -11.308722496032715, -8.231216430664062 ], [ 0.11495441943407059, -10.24923038482666, -8.29318618774414 ] ]
null
[ [ 1758.9002685546875, 1.9210799932479858, 0.060231998562812805 ], [ 1.9210799932479858, 1921.5087890625, -1.7586690187454224 ], [ 0.06023300066590309, -1.7586690187454224, 391.3565368652344 ] ]
true
null
null
379.855988
null
22.039461
31.907088
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:17:10
8191233962898186325044571452727659791182429887889887931648414833406946675184608304887487273923528550352526351524396228576045238843930806656415822848788058
PO_8191233962898186325044571
{"temperature": 1260, "hash": "793708955579570757800968982051693420000843082157434399235740643094350109414342465319324642664231091423434192389540113951748090679376932895685941263591506", "id": "MD_7937089555795707578009689"}
MD_7937089555795707578009689
null
[ "Ag_iter_all_Ag_iter0_1260_4_eI8KAHKA9NeQjf48uVhI3OmTw2An_elastic_B222_dist03_3_4" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
10875798222174523005126434451536175850060256097643318151310238224993385101915597915712993674825127340446800606566175337894874725643163486882741711248404663
CO_1087579822217452300512643
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag24
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
24
[ [ -5.89218807220459, 0, 0 ], [ 2.946094036102295, 5.102784156799316, 0 ], [ 7.2688798904418945, -1.7009259462356567, -14.409299850463867 ] ]
[ [ -2.8427789211273193, 0.16474799811840057, -0.2473219931125641 ], [ 1.7692999839782715, 4.203886985778809, -7.286561965942383 ], [ -1.5727790594100952, 2.7841989994049072, -0.08636800199747086 ], [ 0.04880800098180771, 1.9013580083847046, -7.211629867553711 ], [ -2.7966809272766113, 5.062921047210693, -0.19602400064468384 ], [ 1.7229230403900146, -0.6429970264434814, -7.337060928344727 ], [ 1.6052780151367188, 2.654217004776001, -0.13149799406528473 ], [ 2.8417069911956787, 1.6446919441223145, -7.197642803192139 ], [ -0.07159800082445145, 1.6394319534301758, -2.495192050933838 ], [ 1.4150450229644775, 0.5287089943885803, -9.666098594665527 ], [ 1.5316530466079712, 4.154757022857666, -2.398448944091797 ], [ 3.1696128845214844, 3.4615180492401123, -9.681852340698242 ], [ -2.7745211124420166, 1.5746560096740723, -2.5993900299072266 ], [ 4.620397090911865, 0.8073530197143555, -9.655791282653809 ], [ -1.2516989707946777, 4.153820991516113, -2.526772975921631 ], [ 5.891712188720703, 3.6709671020507812, -9.486173629760742 ], [ 0.12259899824857712, -0.09699200093746185, -5.239468097686768 ], [ 1.5597699880599976, -1.0350240468978882, -11.84292221069336 ], [ 1.3492900133132935, 2.4605000019073486, -4.812922954559326 ], [ 3.241403102874756, 1.5191700458526611, -11.815431594848633 ], [ -3.0395689010620117, -0.0644960030913353, -4.832630157470703 ], [ 4.450805187225342, -0.6618340015411377, -12.01457405090332 ], [ -1.3792999982833862, 2.3973960876464844, -4.896430969238281 ], [ 5.923551082611084, 1.9631530046463013, -12.092436790466309 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
4148015696142618590324213271417477342618560913859297246948843041245250346166268113771090371312998311093432467936757276631694985053366656708706750783035282
1
VASP
DFT-PBE
null
[ [ 0.029839150607585907, -0.38722914457321167, 0.5915823578834534 ], [ -0.8539692163467407, 0.14468298852443695, -0.6736093759536743 ], [ 1.0583049058914185, -1.5665205717086792, -0.7246641516685486 ], [ -0.3078748881816864, -0.32836124300956726, -0.7278581261634827 ], [ -0.45132243633270264, 1.180253028869629, 0.27161622047424316 ], [ -0.7576090097427368, -1.4508850574493408, 1.096982479095459 ], [ -0.8569499850273132, -0.5458484292030334, 0.24603599309921265 ], [ 1.2185438871383667, 0.9632373452186584, -0.19411642849445343 ], [ 0.8563843965530396, -0.3480059504508972, 0.24746328592300415 ], [ 0.2640911638736725, 4.288259029388428, -0.43473079800605774 ], [ 0.5039215087890625, -0.08528269082307816, -0.8113273978233337 ], [ -2.0325045585632324, -2.3288230895996094, 0.6998658776283264 ], [ -0.7460967898368835, 0.6117849946022034, 0.15141132473945618 ], [ -0.1796414852142334, 0.5485730171203613, 0.90864098072052 ], [ -0.8477794528007507, 0.19108785688877106, -0.03981054946780205 ], [ 2.2603940963745117, -2.1968696117401123, -0.6536059975624084 ], [ -0.2538948953151703, 0.058282751590013504, 1.8947203159332275 ], [ -0.46050572395324707, 1.3915866613388062, -1.6099565029144287 ], [ 0.847990870475769, 0.3722727596759796, 0.16429273784160614 ], [ -1.9148613214492798, 1.5477138757705688, -0.4390409588813782 ], [ 0.8555124402046204, -0.04461668059229851, -0.3289651572704315 ], [ 1.0538142919540405, -1.523518443107605, -0.33164235949516296 ], [ -0.7889460921287537, 0.24672415852546692, -0.13709786534309387 ], [ 1.5028553009033203, -0.7388466000556946, 0.8331886529922485 ] ]
null
[ [ 10.024548530578613, -3.6531569957733154, 0.7705069780349731 ], [ -3.6531569957733154, 15.848833084106445, 3.269155979156494 ], [ 0.7705069780349731, 3.269155979156494, 17.496957778930664 ] ]
true
null
null
-61.015709
null
1.630998
4.318321
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:58:43
8776184492408275836383744219855384325906026847559701870226752600798726791632773007695788207030337472225391047274910843181470099102178190604433952917050811
PO_8776184492408275836383744
{"materials-project-id": "mp-989737", "temperature": 1260, "hash": "7369907572514802664472459792656479822350432190284584914985299482512071508250441675821061406089948279795071975091192420951258952297780368277524012689188713", "id": "MD_7369907572514802664472459"}
MD_7369907572514802664472459
null
[ "Ag_iter_all_Ag_iter0_1260_0_mp-989737_elastic_B222_dist03_11_13" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
3418775321841529233293976326349934001135852780798606627351956597299246393986845988985400606155890560341835876278084367772098087743319400382148963048563986
CO_3418775321841529233293976
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 10.228272438049316, 0, 0 ], [ -1.7715890407562256, 5.9052958488464355, 0 ], [ 0, 0, 9.596641540527344 ] ]
[ [ 1.9434020519256592, 0.768576979637146, 3.727113962173462 ], [ 2.5587430000305176, 0.6742129921913147, 8.494492530822754 ], [ 0.7300379872322083, 3.122217893600464, 3.6938440799713135 ], [ 2.0131819248199463, 3.790452003479004, 8.451891899108887 ], [ 5.673006057739258, 4.346259117126465, 3.986279010772705 ], [ 6.508959770202637, 5.167597770690918, 8.26520824432373 ], [ 6.747098922729492, 1.5071359872817993, 3.8553578853607178 ], [ 7.272421836853027, 1.7929120063781738, 8.266982078552246 ], [ 4.984515190124512, 1.315248966217041, 1.3073949813842773 ], [ 4.1357741355896, 0.9996780157089233, 5.746214866638184 ], [ 4.1764678955078125, 4.026832103729248, 1.140110969543457 ], [ 3.8307418823242188, 4.116866111755371, 6.110743999481201 ], [ 9.308244705200195, 2.6851210594177246, 0.9232950210571289 ], [ 9.121172904968262, 2.203587055206299, 5.9170660972595215 ], [ -1.2601890563964844, 5.346377849578857, 1.2264070510864258 ], [ 8.5360746383667, 5.500707149505615, 5.743284225463867 ], [ 2.66994309425354, 5.266767978668213, 3.5651280879974365 ], [ 3.6218669414520264, 5.697405815124512, 8.29967975616455 ], [ 3.766758918762207, 2.621367931365967, 3.455763101577759 ], [ 4.734691143035889, 2.444772958755493, 8.465598106384277 ], [ 9.252702713012695, 0.7624049782752991, 3.575148105621338 ], [ -0.18256400525569916, 1.433516025543213, 8.474900245666504 ], [ 8.276704788208008, 3.9953489303588867, 3.4001150131225586 ], [ -1.0679219961166382, 4.377029895782471, 8.124246597290039 ], [ 8.098050117492676, 0.3876520097255707, 1.171012043952942 ], [ 7.255105018615723, 0.2342970073223114, 5.978122234344482 ], [ 6.914228916168213, 3.3590281009674072, 1.1527680158615112 ], [ 6.585116863250732, 3.2113840579986572, 6.141290187835693 ], [ 1.9596760272979736, 2.075505018234253, 1.1489880084991455 ], [ 1.4803370237350464, 1.95586097240448, 6.3913750648498535 ], [ 1.3274270296096802, 4.798222064971924, 1.2448060512542725 ], [ 0.6871370077133179, 4.5003862380981445, 6.101570129394531 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
3099004836101003763128526818505068762691625410833187743472029599959623937390056431799170404117831316068930463901601667419514349060714169015024871200738910
1
VASP
DFT-PBE
null
[ [ -0.3063558340072632, -1.6328158378601074, 0.05312366038560867 ], [ 0.385492742061615, -0.7126039862632751, 0.0570240393280983 ], [ -0.16167861223220825, 0.5334724187850952, -0.3756585419178009 ], [ -0.8253596425056458, -1.4696344137191772, -0.06484130024909973 ], [ -0.18904149532318115, 0.7756940126419067, -1.4688009023666382 ], [ -0.011443469673395157, -1.1608061790466309, 0.3219813108444214 ], [ -1.345089077949524, 0.8093130588531494, -1.504645586013794 ], [ 0.8499993085861206, 0.5639715194702148, 0.912980318069458 ], [ 0.11828143894672394, -0.9450631141662598, 0.2928157448768616 ], [ 0.3308148980140686, 0.18241001665592194, 0.6123595237731934 ], [ -0.18271589279174805, 0.8417676091194153, -0.13996006548404694 ], [ -0.9568097591400146, -1.1321052312850952, -0.23642447590827942 ], [ 1.82131826877594, 0.5313725471496582, 1.2200723886489868 ], [ -0.3382805585861206, 0.8938108086585999, -0.14491692185401917 ], [ -0.24241362512111664, 1.4259549379348755, -0.46533849835395813 ], [ -0.8767278790473938, 0.014710930176079273, 0.2259063571691513 ], [ 0.5230066776275635, 0.08513501286506653, 0.10507743805646896 ], [ 0.7803910374641418, 0.8516567349433899, 0.4104224443435669 ], [ -0.031627438962459564, -0.12367843091487885, 0.243399977684021 ], [ -0.7680218815803528, 1.1230592727661133, -0.65044766664505 ], [ 0.6393616795539856, 0.28009557723999023, -0.5443371534347534 ], [ 0.6263628005981445, -0.8514726161956787, -0.5954080820083618 ], [ 0.6409420967102051, -0.7290979623794556, 0.814995527267456 ], [ -0.042320169508457184, -0.5483153462409973, 0.790277898311615 ], [ -1.1962554454803467, -0.6682291030883789, 0.028173180297017097 ], [ 0.2335403710603714, -0.007428620010614395, 0.800101101398468 ], [ -1.8399152755737305, 0.2374669760465622, -0.2783098518848419 ], [ -0.2128639668226242, 0.1271401196718216, 0.30515021085739136 ], [ -0.012575490400195122, -0.24887573719024658, 0.3646901845932007 ], [ 1.2343425750732422, -0.24689872562885284, -0.8128141164779663 ], [ 0.21066482365131378, 0.43108052015304565, 0.22154949605464935 ], [ 1.1448134183883667, 0.7673496007919312, -0.4980352818965912 ] ]
null
[ [ 18.31889533996582, -1.673172950744629, 0.6273990273475647 ], [ -1.6731740236282349, 14.988137245178223, 0.4900760054588318 ], [ 0.6273990273475647, 0.4900760054588318, 15.23751163482666 ] ]
true
null
null
-81.71965
null
1.164841
2.255689
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:57:00
9046305714093521258214935460412505320619320784765675543111246107881798114504668190618831601857423109475269086817686715730690212316035861792735577360560100
PO_9046305714093521258214935
{"materials-project-id": "mp-10597", "temperature": 1260, "hash": "13286679212619921099003614589661135797502845301679723817575449411011993163331085690675936048892081785590016785954832167051919897906318395360960558655412066", "id": "MD_1328667921261992109900361"}
MD_1328667921261992109900361
null
[ "Ag_iter_all_Ag_iter2_3_mp-10597_elastic_B222_dist03_7_1260_15" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
11123955493247298746568790261004728655640918797544841662468999016063954838108597174021576470739933364404410120416636870283171048344674884796645463607158878
CO_1112395549324729874656879
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 2.9111320972442627, -5.0422282218933105, 0 ], [ 2.9111320972442627, 5.0422282218933105, 0 ], [ 0, 0, 13.24919319152832 ] ]
[ [ 2.9111759662628174, -5.041851997375488, 4.806702136993408 ], [ 0.0006200000061653554, -0.00037900000461377203, 1.2520580291748047 ], [ 4.3662519454956055, -2.5204360485076904, 4.8072052001953125 ], [ 4.366744041442871, -2.5205678939819336, 1.2523250579833984 ], [ 1.4557600021362305, -2.521394968032837, 4.806990146636963 ], [ 1.4560199975967407, -2.5205600261688232, 1.2519370317459106 ], [ 2.9113380908966064, 0.00017800000205170363, 4.807126998901367 ], [ 2.9103949069976807, -0.00024900000425986946, 1.2523490190505981 ], [ 5.821809768676758, -0.000009999999747378752, 12.918500900268555 ], [ 2.9107930660247803, 5.0410661697387695, 9.462058067321777 ], [ 1.455517053604126, 2.5207910537719727, 12.918791770935059 ], [ 1.4561140537261963, 2.521446943283081, 9.461939811706543 ], [ 4.3669209480285645, 2.520622968673706, 12.918359756469727 ], [ 1.4559379816055298, -2.5212810039520264, 9.461967468261719 ], [ 2.911715030670166, -0.00013499999477062374, 12.918553352355957 ], [ 2.9107720851898193, 0.0008730000117793679, 9.462516784667969 ], [ 1.4556469917297363, -0.8406829833984375, 7.097787857055664 ], [ 1.45563805103302, -0.8407589793205261, 3.393472909927368 ], [ 2.9104690551757812, 1.6803909540176392, 7.09899377822876 ], [ 2.9114460945129395, 1.6801520586013794, 3.3933889865875244 ], [ 2.910533905029297, -3.3617260456085205, 7.098999977111816 ], [ 2.9108688831329346, -3.361090898513794, 3.393090009689331 ], [ 4.3667311668396, -0.840861976146698, 7.0988240242004395 ], [ 4.366494178771973, -0.8399819731712341, 3.392716884613037 ], [ 1.4549410343170166, 0.8408200144767761, 2.3371329307556152 ], [ 1.4557780027389526, 0.8406599760055542, 11.727540016174316 ], [ 2.911318063735962, 3.3614161014556885, 2.3374900817871094 ], [ 2.9112861156463623, 3.36161208152771, 11.72799015045166 ], [ 2.9112460613250732, -1.6806379556655884, 2.3373820781707764 ], [ 2.911029100418091, -1.68060302734375, 11.728150367736816 ], [ 4.366850852966309, 0.8403890132904053, 2.336962938308716 ], [ 4.366918087005615, 0.8405629992485046, 11.727774620056152 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
6587963753270284312336644543407934689562299992196548025921328568999450606391484113618598880647230267745683378944876763427514482042275573705633358651048363
1
VASP
DFT-PBE
null
[ [ -0.004765689838677645, -0.004914429970085621, 16.023509979248047 ], [ -0.002153669949620962, -0.020571360364556313, 15.82895278930664 ], [ 0.018218640238046646, -0.006664379965513945, 15.998151779174805 ], [ 0.016901789233088493, 0.023742439225316048, 15.82501220703125 ], [ -0.011616339907050133, 0.0013144200202077627, 16.044981002807617 ], [ -0.011941120028495789, 0.01220029965043068, 15.844801902770996 ], [ -0.004240729846060276, -0.014017949812114239, 16.035064697265625 ], [ -0.02735592983663082, 0.025604449212551117, 15.840502738952637 ], [ 0.0041900500655174255, 0.023828500881791115, -23.560972213745117 ], [ 0.0028852398972958326, 0.005593029782176018, -0.6883566975593567 ], [ 0.00409498019143939, -0.014102989807724953, -23.567747116088867 ], [ -0.005588210187852383, -0.0015562999760732055, -0.6852943301200867 ], [ -0.020653849467635155, -0.015460929833352566, -23.537139892578125 ], [ 0.001570540014654398, 0.0014348799595609307, -0.6870370507240295 ], [ 0.016559289768338203, 0.028062429279088974, -23.549480438232422 ], [ 0.0005540099809877574, -0.005669060163199902, -0.6911051273345947 ], [ -0.0011464100098237395, 0.0005042899865657091, 0.4394991397857666 ], [ 0.012538869865238667, 0.05582905933260918, 15.94205379486084 ], [ 0.0019349700305610895, 0.0006696400232613087, 0.4319455623626709 ], [ -0.04155518859624863, 0.02050038054585457, 15.94089412689209 ], [ 0.0017331199487671256, -0.001419440028257668, 0.43401193618774414 ], [ 0.0011408099671825767, -0.010209639556705952, 15.972461700439453 ], [ -0.000976799987256527, 0.0025726300664246082, 0.43435946106910706 ], [ 0.0258776992559433, -0.00877545028924942, 15.979778289794922 ], [ 0.038410209119319916, -0.012123869732022285, -1.0450509786605835 ], [ -0.0033784001134335995, -0.031063329428434372, -22.88304328918457 ], [ -0.0028899400494992733, -0.03978098928928375, -1.0687140226364136 ], [ -0.005970669910311699, -0.013992710039019585, -22.90338134765625 ], [ -0.007225810084491968, -0.001621140050701797, -1.0911539793014526 ], [ 0.0123368501663208, -0.007106029894202948, -22.927494049072266 ], [ 0.0022733299992978573, 0.01819802075624466, -1.177778720855713 ], [ -0.009741839952766895, -0.011029950343072414, -22.949430465698242 ] ]
null
[ [ 559.06884765625, 0.014436000026762486, 0.03464600071310997 ], [ 0.014436000026762486, 559.2161865234375, 0.14414599537849426 ], [ 0.03464600071310997, 0.14414599537849426, 796.02734375 ] ]
true
null
null
140.034103
null
12.06348
23.567752
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:20:56
9252120900219926908714616527334727174464232667648604029196810331072284488632306294378881846024273524558284888791690809979187706629290854736482948064443373
PO_9252120900219926908714616
{"materials-project-id": "mp-8566", "temperature": 315, "hash": "11326703528402139559006629925880682899840813171508102634762040985168369805329894642619776158735266129511126154804486013599086314589801340094026476560417474", "id": "MD_1132670352840213955900662"}
MD_1132670352840213955900662
null
[ "Ag_iter_all_Ag_iter0_315_2_mp-8566_elastic_B222_dist03_5_6" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
2533299234057103575747083002864660791585426302712940152787751192868814150335593122554933169613014961234093343288153345439214076659223181825852688042569867
CO_2533299234057103575747083
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag8
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
8
[ [ 5.513999938964844, 0, 0 ], [ 0, 5.513999938964844, 0 ], [ 0, 0, 7.1682000160217285 ] ]
[ [ 5.217804908752441, 1.146528959274292, 7.0031418800354 ], [ 4.212080955505371, 5.49294376373291, 2.4122629165649414 ], [ 1.3218599557876587, 4.169588088989258, 0.30298200249671936 ], [ 0.3268750011920929, 2.8753020763397217, 2.438633918762207 ], [ 4.045493125915527, 4.012701034545898, 7.079037189483643 ], [ 1.366513967514038, 0.008504999801516533, 2.9093329906463623 ], [ 2.3805289268493652, 1.4317389726638794, 0.5231279730796814 ], [ 3.184839963912964, 2.9186880588531494, 2.69588303565979 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
2752233896662483608015569926639715905645740311644746075726730138684978927640082702315040379274322398603034047832415383670194179913080406189682265623515431
1
VASP
DFT-PBE
null
[ [ -0.17184703052043915, 0.15976744890213013, 0.29532983899116516 ], [ -0.18723483383655548, 0.36205947399139404, -0.21546249091625214 ], [ 0.018658539280295372, 0.28473779559135437, -0.24980077147483826 ], [ 0.1558675467967987, -0.5263804197311401, 0.10521388053894043 ], [ 0.10437828302383423, -0.2183646559715271, 0.20286743342876434 ], [ 0.4399161636829376, 0.16680388152599335, -0.11969242244958878 ], [ 0.2063916176557541, -0.16583703458309174, -0.08360611647367477 ], [ -0.5661603212356567, -0.06336083263158798, 0.06513106822967529 ] ]
null
[ [ -1.5227140188217163, 1.166087031364441, -0.16210299730300903 ], [ 1.166087031364441, -7.5070672035217285, -0.11085399985313416 ], [ -0.16210299730300903, -0.11085399985313416, -2.9246459007263184 ] ]
true
null
null
-18.482012
null
0.428597
0.573406
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:22:00
5124750649444974808535210182118149133604067332739584096560387602665265471549653915307422244047841585265224731819355616725345406944574452926993339041224358
PO_5124750649444974808535210
{"temperature": 315, "hash": "9448874345651185153904896602152043498408640619552965762906793411703841946627691234681604118158452857211706046710685768556528075034080088725605612963914522", "id": "MD_9448874345651185153904896"}
MD_9448874345651185153904896
null
[ "Ag_iter_all_Ag_iter2_5_sc_elastic_B222_dist03_4_315_0" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
4795240134474604965409200397107487249961317610024010351340209030591762101718353049608124613018329093244613019763507746161328949758739157727505178737619716
CO_4795240134474604965409200
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 8.687479019165039, 0, 0 ], [ -2.3910489082336426, 7.970163822174072, 0 ], [ 0, 0, 8.321096420288086 ] ]
[ [ 1.926421046257019, 2.5447750091552734, 2.732279062271118 ], [ 1.5572969913482666, 1.9882969856262207, 5.940952777862549 ], [ 0.21243500709533691, 4.207699775695801, 1.307803988456726 ], [ 2.3305609226226807, 6.84957218170166, 5.9322099685668945 ], [ 5.689795017242432, 2.315730094909668, 3.4991390705108643 ], [ 6.3579301834106445, 4.081002235412598, 5.616207122802734 ], [ 5.293863773345947, 6.503754138946533, 1.4790220260620117 ], [ 6.337066173553467, 0.39943400025367737, 0.2503179907798767 ], [ 1.919638991355896, 6.335620880126953, 0.3008109927177429 ], [ -0.3924899995326996, 7.065649032592773, 2.183840036392212 ], [ 2.506237030029297, 3.205167055130005, 8.124565124511719 ], [ -0.1377519965171814, 3.1737430095672607, 3.8924028873443604 ], [ 5.5968217849731445, 3.242500066757202, 0.7338290214538574 ], [ 6.602148056030273, 0.9061020016670227, 5.4632720947265625 ], [ 4.491209983825684, 5.029572010040283, 7.449447154998779 ], [ 4.766796112060547, 6.318295001983643, 4.561028003692627 ], [ 4.186112880706787, 1.3273589611053467, 1.003622055053711 ], [ 2.958724021911621, 0.7822009921073914, 4.3277058601379395 ], [ 3.3001749515533447, 4.516404151916504, 2.142400026321411 ], [ -0.878591001033783, 6.720141887664795, 4.912283897399902 ], [ 0.5881189703941345, 4.55401611328125, 6.369741916656494 ], [ 6.651538848876953, 5.109336853027344, 3.119288921356201 ], [ 2.9733970165252686, 0.2537569999694824, 7.356964111328125 ], [ 8.370759010314941, 0.6068310141563416, 3.20880389213562 ], [ 3.0569519996643066, 7.776205062866211, 3.0002100467681885 ], [ 4.637639045715332, 2.3095500469207764, 6.726047992706299 ], [ 1.2056080102920532, 5.332517147064209, 3.470366954803467 ], [ 3.1135900020599365, 4.06825590133667, 5.2165751457214355 ], [ 0.7708240151405334, 1.1016030311584473, 0.6186040043830872 ], [ 7.856791019439697, 2.5663650035858154, 7.212015151977539 ], [ -1.1824699640274048, 5.563234806060791, 8.127283096313477 ], [ 6.045888900756836, 7.579866886138916, 6.85847806930542 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
6588705423952318795773819926097953679410064140376990680520565942522693683334494432126760874410797671543019480219708882910762606307176801191177268825366481
1
VASP
DFT-PBE
null
[ [ 0.795879065990448, -1.7184678316116333, -0.8335793018341064 ], [ -1.825762391090393, 0.16712728142738342, 0.37528613209724426 ], [ 0.5208660960197449, -1.3804991245269775, 0.016512449830770493 ], [ 0.27352526783943176, -0.38419288396835327, -0.7160367965698242 ], [ -0.5123566389083862, 1.5952434539794922, -0.7054274082183838 ], [ 0.09534948319196701, 0.6537763476371765, -0.1087057888507843 ], [ -0.19975754618644714, -0.019330989569425583, -0.6243482232093811 ], [ 1.365735411643982, -0.07443772256374359, -1.1650625467300415 ], [ 0.3070306181907654, -0.72163987159729, 0.7540779113769531 ], [ 0.22818049788475037, 0.7919169664382935, -0.8223249912261963 ], [ -0.5952097177505493, 0.5499182343482971, 0.5401860475540161 ], [ -2.39404034614563, -0.07796122878789902, 1.706662654876709 ], [ 2.4006214141845703, 2.371241569519043, 0.7697891592979431 ], [ 0.05451222136616707, -0.08002854138612747, 0.1324194222688675 ], [ -0.25602516531944275, 1.4606388807296753, -0.13450603187084198 ], [ -0.08724471926689148, -0.37981048226356506, 0.3193528354167938 ], [ -3.0472946166992188, -1.2223454713821411, 2.571455717086792 ], [ 2.5756523609161377, -0.6961323022842407, -0.9968500733375549 ], [ 2.0991222858428955, 1.3649163246154785, -0.5430096387863159 ], [ -0.309746652841568, -0.614898681640625, 1.0531554222106934 ], [ 0.5956205129623413, 1.2369422912597656, -0.37578046321868896 ], [ 0.46480652689933777, -1.5160443782806396, -0.5236669182777405 ], [ -1.495021939277649, -0.8042746782302856, -0.6434339284896851 ], [ 0.08570928871631622, -0.41714590787887573, 0.07932428270578384 ], [ -0.43905600905418396, -1.2772921323776245, -0.3546672463417053 ], [ 0.16236190497875214, -0.6732856631278992, -0.8568364977836609 ], [ 0.6252862215042114, 1.509033203125, 1.208386778831482 ], [ 0.35165849328041077, 0.24981091916561127, -0.7448685765266418 ], [ -0.1877398043870926, -0.07123681902885437, 0.19326342642307281 ], [ -0.4891950488090515, -0.631423830986023, 1.1222703456878662 ], [ -1.439483880996704, 1.1585681438446045, -0.9538082480430603 ], [ 0.275890588760376, -0.34977540373802185, 0.2610558569431305 ] ]
null
[ [ 23.758913040161133, -5.140227794647217, -1.8021899461746216 ], [ -5.140227794647217, 33.250152587890625, -5.516272068023682 ], [ -1.8021899461746216, -5.516272068023682, 22.853227615356445 ] ]
true
null
null
-79.596169
null
1.525698
4.170434
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:34:40
5493274748266813854151119829835425565950861799029893319033350683850008697385929030784059140815845213884636106545976490822897550690534617010175425583469951
PO_5493274748266813854151119
{"materials-project-id": "mp-124", "temperature": 1260, "hash": "8328333280534599668480665244495013534205131916250553748395247603575458621133451557343901170867215808609131575955333758669127640608507517902470598063908496", "id": "MD_8328333280534599668480665"}
MD_8328333280534599668480665
null
[ "Ag_iter_all_Ag_iter2_1_mp-124_elastic_B222_dist03_7_1260_6" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
4477615544653672291434729726157744869076764058570079479587635305809447937988478312599929398121293274293667125755598755977125639458721596508872299041295154
CO_4477615544653672291434729
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 10.228272438049316, 0, 0 ], [ 0, 5.9052958488464355, 0 ], [ 0, 0, 6.717648983001709 ] ]
[ [ 0.9227749705314636, 5.853143215179443, 4.940324783325195 ], [ 2.213728904724121, 0.04769200086593628, 0.5375699996948242 ], [ 0.9958800077438354, 2.916300058364868, 4.868072032928467 ], [ 2.275944948196411, 2.9219820499420166, 0.6096010208129883 ], [ 4.732931137084961, 0.07917500287294388, 5.813516139984131 ], [ 7.359806060791016, 5.845722198486328, 4.314496040344238 ], [ 4.8092498779296875, 2.9155030250549316, 5.838512897491455 ], [ 7.166835784912109, 3.0033979415893555, 4.295642852783203 ], [ 0.2730790078639984, 1.552361011505127, 0.3435089886188507 ], [ 1.589136004447937, 1.4293179512023926, 2.774746894836426 ], [ 0.38916298747062683, 4.465795040130615, 0.48909899592399597 ], [ 1.7049579620361328, 4.35119104385376, 2.7902650833129883 ], [ 4.080305099487305, 1.486706018447876, 1.1506969928741455 ], [ 6.767569065093994, 1.4444379806518555, 6.300558090209961 ], [ 4.2211761474609375, 4.482564926147461, 1.102882981300354 ], [ 6.678116798400879, 4.4895920753479, 6.33827018737793 ], [ 5.492354869842529, 1.4212089776992798, 3.746117115020752 ], [ 2.965441942214966, 1.4922000169754028, 5.147045135498047 ], [ 5.341124057769775, 4.52473783493042, 3.799449920654297 ], [ 2.943721055984497, 4.366686820983887, 5.271101951599121 ], [ 9.204611778259277, 1.5311839580535889, 4.643226146697998 ], [ 7.9774041175842285, 1.5019619464874268, 2.3536810874938965 ], [ 9.182978630065918, 4.304140090942383, 4.846261024475098 ], [ 7.9336371421813965, 4.377096176147461, 2.204113006591797 ], [ 6.182686805725098, 0.06908400356769562, 1.6922999620437622 ], [ 3.5327069759368896, 0.05169999971985817, 3.154783010482788 ], [ 6.004056930541992, 2.9280550479888916, 1.7367990016937256 ], [ 3.65360689163208, 2.899869918823242, 3.157180070877075 ], [ 9.866472244262695, 5.82350492477417, 2.694700002670288 ], [ 8.66742992401123, 0.021772999316453934, 0.07851599901914597 ], [ 9.95638656616211, 2.984157085418701, 2.507293939590454 ], [ 8.567031860351562, 2.9971959590911865, 0.26465898752212524 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
3687022579493373506046689386534765205848484830908400148092984600176355049234115593235571055129266364165476891849394638697005402730909409669373466044906356
1
VASP
DFT-PBE
null
[ [ 0.4417593479156494, 0.18763664364814758, 0.2198033332824707 ], [ 1.2908629179000854, 0.07704626768827438, 0.6044489741325378 ], [ -0.23648597300052643, 0.344706267118454, 0.6804966926574707 ], [ -0.06250440329313278, 0.8504509329795837, -0.04560011997818947 ], [ 1.385440468788147, -0.8011302351951599, 0.7749679684638977 ], [ 0.31223100423812866, -0.1772312968969345, -0.5763826370239258 ], [ 1.0675058364868164, 0.11684358865022659, 0.1734033226966858 ], [ 1.6743905544281006, 0.34008949995040894, 0.4252457916736603 ], [ 0.5895586013793945, -0.3891110122203827, 0.21522380411624908 ], [ 0.019753849133849144, 0.2311786562204361, -0.5728276968002319 ], [ -1.6221528053283691, -0.750418484210968, -0.9058326482772827 ], [ 0.3247652053833008, 1.1138575077056885, -0.19366700947284698 ], [ 2.112596035003662, -1.2246730327606201, -0.311758428812027 ], [ -0.6358219981193542, 0.7521439790725708, 0.6257151365280151 ], [ -0.8804330825805664, 0.4254293143749237, 0.35954296588897705 ], [ -0.4018801748752594, -0.4509906768798828, 0.9067060947418213 ], [ -0.7024565935134888, -0.6877971887588501, 0.2496238499879837 ], [ -2.241981267929077, -0.01824416033923626, 0.5098468661308289 ], [ 0.6751773357391357, -0.20618936419487, -0.45023080706596375 ], [ -0.6386653184890747, 0.886484682559967, -0.6203379034996033 ], [ 0.11788854002952576, 0.4381534457206726, 1.1608010530471802 ], [ 0.8149631023406982, 0.34790655970573425, -1.164713740348816 ], [ 0.8341462016105652, -0.0896146297454834, -0.6067079305648804 ], [ 0.1569703072309494, 0.6749422550201416, 0.9284847974777222 ], [ -2.078566551208496, -0.479015588760376, -0.7133476734161377 ], [ -0.4461621642112732, -0.882788896560669, -0.3061726689338684 ], [ 0.6492947340011597, -0.0030597499571740627, -0.8580098152160645 ], [ -1.2842259407043457, 0.6325981616973877, -0.13131587207317352 ], [ 0.13655641674995422, -0.18993507325649261, -1.0043437480926514 ], [ -0.2292812317609787, -0.47262540459632874, 1.1267883777618408 ], [ -0.7492106556892395, -0.19126400351524353, 0.7775975465774536 ], [ -0.3941306173801422, -0.40531858801841736, -1.2776646614074707 ] ]
null
[ [ 269.3851013183594, -0.8291710019111633, 27.302047729492188 ], [ -0.8291720151901245, 226.9892120361328, 0.41744300723075867 ], [ 27.302047729492188, 0.41744300723075867, 172.58966064453125 ] ]
true
null
null
-51.014824
null
1.252735
2.461723
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:26:23
10525679853645806580605764970420640018874527931054164906867157946959489475521394859734294273858868592629900502950761957223888822674377075273169493205189305
PO_1052567985364580658060576
{"materials-project-id": "mp-10597", "temperature": 315, "hash": "12125371373539392620484177675986181439536267581609580449775364043104365556564145989438289935191621476638138105568257359142784084669494018144587940715446536", "id": "MD_1212537137353939262048417"}
MD_1212537137353939262048417
null
[ "Ag_iter_all_Ag_iter2_3_mp-10597_elastic_B222_dist03_5_315_2" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
9422572172467060855115158855081444015880492501715220300530765693537641054501278865134381571164036187611947616670746713489196821673882956449648592952052235
CO_9422572172467060855115158
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag24
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
24
[ [ -5.89218807220459, 0, 0 ], [ 2.946094036102295, 5.102784156799316, 1.5308350324630737 ], [ 2.94608998298645, -1.7009259462356567, -14.919577598571777 ] ]
[ [ -2.8669180870056152, 0.070701003074646, -0.11153700202703476 ], [ -1.3717559576034546, -0.7633110284805298, -7.324250221252441 ], [ -1.4176280498504639, 2.6189610958099365, -0.06988800317049026 ], [ 0.07498300075531006, 1.7564729452133179, -7.280240058898926 ], [ -5.806192874908447, 0.04691699892282486, -0.10860499739646912 ], [ -4.32285213470459, -0.7338700294494629, -7.332529067993164 ], [ 1.5594559907913208, 2.60066294670105, -0.08126699924468994 ], [ 2.999480962753296, 1.725924015045166, -7.280155181884766 ], [ 0.0453060008585453, 1.6649689674377441, -2.4697420597076416 ], [ 1.5217629671096802, 0.7722740173339844, -9.66903018951416 ], [ 1.5446360111236572, 4.139369964599609, -2.3817191123962402 ], [ 3.0352630615234375, 3.3085360527038574, -9.597384452819824 ], [ -2.8698720932006836, 1.654242992401123, -2.480487108230591 ], [ -1.3954579830169678, 0.8128629922866821, -9.672656059265137 ], [ -1.3861470222473145, 4.134450912475586, -2.3946940898895264 ], [ 0.06397199630737305, 3.330636978149414, -9.570817947387695 ], [ 0.09974099695682526, 0.06389900296926498, -4.976747035980225 ], [ 1.5686759948730469, -0.7962579727172852, -12.124807357788086 ], [ 1.5531280040740967, 2.4782509803771973, -4.822616100311279 ], [ 3.078671932220459, 1.657578945159912, -12.032109260559082 ], [ -2.869342088699341, 0.07198899984359741, -4.930177211761475 ], [ -1.3863019943237305, -0.7553369998931885, -12.140447616577148 ], [ -1.3639060258865356, 2.4755489826202393, -4.832029819488525 ], [ 0.09309700131416321, 1.7050670385360718, -12.066712379455566 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
11285829132618864857506797553725048644160074475603150564799054514506725825936712787069951837296967647067084156546416820590434615125463868061523145641592376
1
VASP
DFT-PBE
null
[ [ -0.0795636922121048, 2.577850103378296, -2.2138240337371826 ], [ 0.056486859917640686, 8.75404167175293, -5.089456558227539 ], [ 0.08149752020835876, 0.013609100133180618, 0.6387002468109131 ], [ -0.03667154163122177, 0.28199058771133423, 0.024881010875105858 ], [ -0.04871053993701935, 3.877448797225952, -3.278002977371216 ], [ -0.06732603162527084, 7.644288539886475, -4.464946269989014 ], [ -0.0761917382478714, 0.03165027126669884, 0.6474037766456604 ], [ 0.11531627923250198, 0.3743039071559906, 0.02624041959643364 ], [ 0.12218163907527924, -0.3994895815849304, 0.221629336476326 ], [ 0.05675014108419418, -0.003115219995379448, -0.12902916967868805 ], [ 1.375907301902771, -10.706525802612305, 11.29811954498291 ], [ -1.1644868850708008, -12.115602493286133, 12.29707145690918 ], [ -0.05061202868819237, -0.2958582639694214, 0.22485201060771942 ], [ -0.005018190015107393, -0.20911327004432678, 0.02592495083808899 ], [ -0.753240704536438, -11.736311912536621, 12.194064140319824 ], [ 2.3995285034179688, -12.134137153625488, 12.883222579956055 ], [ -0.9852402210235596, 10.457877159118652, -10.84015941619873 ], [ -0.8226577639579773, 13.262812614440918, -14.169757843017578 ], [ -0.060214120894670486, -8.720893859863281, 4.604796409606934 ], [ -0.12127701193094254, -2.480821371078491, 1.9016780853271484 ], [ 0.36842063069343567, 12.05747127532959, -11.948089599609375 ], [ -0.37936410307884216, 11.118794441223145, -11.845419883728027 ], [ -0.07052527368068695, -7.803875923156738, 3.9835853576660156 ], [ 0.14493125677108765, -3.8476409912109375, 3.007114887237549 ] ]
null
[ [ 103.17733001708984, -2.5330700874328613, 1.9527499675750732 ], [ -2.533068895339966, 92.52498626708984, -81.93696594238281 ], [ 1.9527499675750732, -81.93696594238281, 64.52833557128906 ] ]
true
null
null
-35.546696
null
8.031114
19.425782
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:59:06
5843699487463072830787969794769985079833927807290017422338069555824828676110192522337152870617214850029157081069705327289976067745722409239069321192209272
PO_5843699487463072830787969
{"materials-project-id": "mp-989737", "temperature": 1260, "hash": "7369907572514802664472459792656479822350432190284584914985299482512071508250441675821061406089948279795071975091192420951258952297780368277524012689188713", "id": "MD_7369907572514802664472459"}
MD_7369907572514802664472459
null
[ "Ag_iter_all_Ag_iter0_1260_0_mp-989737_elastic_B222_dist03_8_6" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
11932439042710983125382371527086736804497492492915908864729097327741921051873099838126128307169112672357688376828074161045806728392263759244838570763316998
CO_1193243904271098312538237
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 10.678628921508789, 0, 0 ], [ 0, 5.9052958488464355, 0 ], [ -2.757575035095215, 0, 9.191916465759277 ] ]
[ [ 2.764760971069336, 0.11821900308132172, 3.1221261024475098 ], [ 1.6581000089645386, 0.1414400041103363, 7.665772914886475 ], [ 2.921178102493286, 3.099925994873047, 3.127070903778076 ], [ 1.3722610473632812, 3.0955328941345215, 7.691454887390137 ], [ 7.455790042877197, 0.09586700052022934, 5.495000839233398 ], [ 9.058342933654785, 5.805153846740723, 0.8352019786834717 ], [ 7.479588031768799, 2.848797082901001, 5.359787940979004 ], [ 8.898303985595703, 3.0092620849609375, 0.7314689755439758 ], [ 4.181405067443848, 1.523630976676941, 1.1406710147857666 ], [ 2.4335439205169678, 1.4275929927825928, 5.517428874969482 ], [ 4.306994915008545, 4.454501152038574, 0.9604910016059875 ], [ 2.6536970138549805, 4.475245952606201, 5.615736961364746 ], [ 8.70503044128418, 1.4346150159835815, 3.3915228843688965 ], [ 7.471255779266357, 1.5210269689559937, 8.142005920410156 ], [ 8.749956130981445, 4.299822807312012, 3.398066997528076 ], [ 7.241809844970703, 4.323462009429932, 7.7122111320495605 ], [ 4.858602046966553, 1.5969929695129395, 4.157273769378662 ], [ 3.9110219478607178, 1.5375969409942627, 8.89321517944336 ], [ 5.258814811706543, 4.5142388343811035, 4.26427698135376 ], [ 3.989398956298828, 4.423941135406494, 8.791994094848633 ], [ -0.8825539946556091, 1.3556430339813232, 6.47448205947876 ], [ 0.6468899846076965, 1.3572850227355957, 1.8654170036315918 ], [ -0.9756640195846558, 4.356715202331543, 6.479794979095459 ], [ 0.4779840111732483, 4.351871967315674, 2.050091028213501 ], [ 6.442052841186523, 5.870880126953125, 2.103837013244629 ], [ 5.110782146453857, 0.2413789927959442, 6.577035903930664 ], [ 6.498766899108887, 2.844698905944824, 2.2171359062194824 ], [ 4.962166786193848, 3.1020278930664062, 6.531085968017578 ], [ 0.31035301089286804, 5.7507781982421875, 4.434088230133057 ], [ -0.8705520033836365, 5.804646015167236, 9.10185432434082 ], [ 0.30247700214385986, 2.7448699474334717, 4.414638042449951 ], [ -0.9195960164070129, 2.95707106590271, 9.065820693969727 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
1355576566096943028794014251433715054706267972762131608757428144126950747293902384591340041969732653330207654009772567343713006226935874136999658427846086
1
VASP
DFT-PBE
null
[ [ 0.2808902859687805, -0.6869423389434814, -0.48839133977890015 ], [ -0.3922329545021057, -0.28619450330734253, 0.8227142095565796 ], [ -0.613372802734375, 0.3696955442428589, -0.4011208117008209 ], [ 0.537450909614563, -0.2660234272480011, -0.28466692566871643 ], [ 0.7017708420753479, -0.4839785099029541, -0.6086476445198059 ], [ -0.34187600016593933, 0.26655587553977966, 0.10830947756767273 ], [ -0.21680252254009247, 0.19675759971141815, 0.14370745420455933 ], [ 0.08015204966068268, -0.26322901248931885, 0.6285077333450317 ], [ -0.17442190647125244, -0.05637839064002037, -0.3660554587841034 ], [ 0.44730859994888306, 0.681807816028595, 0.1905261129140854 ], [ -0.4508412480354309, 0.050431989133358, 0.28488510847091675 ], [ 0.04941590130329132, -0.17824521660804749, -0.16273392736911774 ], [ 0.26001834869384766, -0.4698546528816223, -0.6568813920021057 ], [ 0.1095723807811737, -0.41016140580177307, -0.6897710561752319 ], [ -0.3904901444911957, 0.4499685764312744, -0.0647265613079071 ], [ -0.10611063987016678, 0.42439472675323486, 0.5911161303520203 ], [ 1.0890072584152222, -0.3665749430656433, -0.11106804758310318 ], [ 0.08484957367181778, -0.15104873478412628, -0.4171099066734314 ], [ -0.021412059664726257, 0.2294304072856903, -0.63304603099823 ], [ -0.07317382097244263, 0.33229824900627136, -0.2429177314043045 ], [ 0.19210326671600342, 0.13235563039779663, 0.48956727981567383 ], [ -0.46358534693717957, 0.46959739923477173, 0.15891475975513458 ], [ 0.3308127224445343, -0.05824631080031395, 0.07708604633808136 ], [ 0.5326534509658813, -0.227909654378891, -0.4869341254234314 ], [ 0.25641584396362305, 0.022996939718723297, 0.27618923783302307 ], [ -1.0294573307037354, -0.16541032493114471, 0.9552775621414185 ], [ -0.11014033854007721, 0.39408570528030396, 0.11915273219347 ], [ -0.3036265969276428, -0.3890812397003174, 0.7605823278427124 ], [ -0.11487656831741333, 0.027407260611653328, 0.08456505835056305 ], [ 0.07868976891040802, -0.04988162964582443, -0.2638606131076813 ], [ 0.09359539300203323, 0.5118809342384338, -0.07762996107339859 ], [ -0.3222983777523041, -0.050395071506500244, 0.26452556252479553 ] ]
null
[ [ 1.5921930074691772, 0.4067870080471039, -10.067870140075684 ], [ 0.4067870080471039, 5.3888349533081055, -0.852927029132843 ], [ -10.067870140075684, -0.852927029132843, 6.136505126953125 ] ]
true
null
null
-84.453232
null
0.636653
1.414107
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:24:54
11480716890640842985389453824739181884655750926238194060210612839910759360079860033286271512208799717864827886104127363075844248080707921867428033810349508
PO_1148071689064084298538945
{"materials-project-id": "mp-10597", "temperature": 315, "hash": "12125371373539392620484177675986181439536267581609580449775364043104365556564145989438289935191621476638138105568257359142784084669494018144587940715446536", "id": "MD_1212537137353939262048417"}
MD_1212537137353939262048417
null
[ "Ag_iter_all_Ag_iter2_3_mp-10597_elastic_B222_dist03_8_315_3" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
11074942963917197325837054224760223024362894409754292485605304556811300816504307803375582049439358745831243955118412969973329888093405155142022663932282037
CO_1107494296391719732583705
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag33
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
33
[ [ 8.34000015258789, 0, 0 ], [ 0, 8.34000015258789, 0 ], [ 0, 0, 8.34000015258789 ] ]
[ [ 0.0011810000287368894, 0.008036999963223934, 8.3330078125 ], [ 2.098809003829956, 2.077234983444214, 8.304417610168457 ], [ 8.292627334594727, 2.10030198097229, 2.0925960540771484 ], [ 2.0839920043945312, 8.31279468536377, 2.0906529426574707 ], [ 4.175443172454834, 8.332856178283691, 8.336244583129883 ], [ 6.266120910644531, 2.095659017562866, 8.3342924118042 ], [ 4.209877014160156, 2.090045928955078, 2.086225986480713 ], [ 6.2417402267456055, 8.331075668334961, 2.0906319618225098 ], [ 8.329816818237305, 4.1669511795043945, 8.33785343170166 ], [ 2.0770280361175537, 6.227724075317383, 0.0014929999597370625 ], [ 8.337991714477539, 6.248936176300049, 2.090993881225586 ], [ 2.097923994064331, 4.212151050567627, 2.0837349891662598 ], [ 4.177710056304932, 4.160863876342773, 8.331852912902832 ], [ 6.263154029846191, 6.250535011291504, 8.339332580566406 ], [ 4.180914878845215, 6.248088836669922, 2.082170009613037 ], [ 6.246741771697998, 4.189691066741943, 2.0971179008483887 ], [ 0.0015650000423192978, 8.332247734069824, 4.145431995391846 ], [ 2.084420919418335, 2.0675039291381836, 4.216760158538818 ], [ 8.324662208557129, 2.0764639377593994, 6.257927894592285 ], [ 2.09908390045166, 8.322539329528809, 6.266194820404053 ], [ 4.156641006469727, 8.333889961242676, 4.17313814163208 ], [ 6.248395919799805, 2.0940589904785156, 4.16965389251709 ], [ 4.170958995819092, 2.0731589794158936, 6.25390100479126 ], [ 6.246898174285889, 0.011003999970853329, 6.2452898025512695 ], [ 8.319585800170898, 4.18323278427124, 4.1625871658325195 ], [ 2.0901429653167725, 6.263415813446045, 4.155571937561035 ], [ 0.005962000228464603, 6.258636951446533, 6.259754180908203 ], [ 2.0892369747161865, 4.173925876617432, 6.253076076507568 ], [ 4.174111843109131, 4.17193603515625, 4.17553186416626 ], [ 6.250874042510986, 6.258370876312256, 4.174739837646484 ], [ 4.172513008117676, 6.25192403793335, 6.260196208953857 ], [ 6.261017799377441, 4.174953937530518, 6.252293109893799 ], [ 2.0828568935394287, 2.0997889041900635, 2.085334062576294 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
3754409760847773923892745631409135996412088475281244515158379402235455506230927944978375536202434174971188662212209780278673322057491987239104884136481595
1
VASP
DFT-PBE
null
[ [ -0.07915206253528595, -0.1081644669175148, -0.019229929894208908 ], [ 0.015972919762134552, -0.07690072059631348, -10.295876502990723 ], [ -9.895830154418945, -0.032010599970817566, 0.008977009914815426 ], [ 0.01691574975848198, -10.098527908325195, -0.05983072891831398 ], [ 0.0733010321855545, -0.07538270950317383, -0.03233759105205536 ], [ -0.05679880827665329, -0.04635336995124817, -0.02690218947827816 ], [ 10.05936336517334, -0.06544989347457886, -0.005669789854437113 ], [ 0.0449114590883255, -0.028344780206680298, -0.03672469034790993 ], [ -0.023092100396752357, 0.06236831098794937, -0.06098185107111931 ], [ 0.027210060507059097, 0.1047891229391098, -0.052644290030002594 ], [ -0.0638081282377243, 0.034229181706905365, -0.059027981013059616 ], [ 0.030905190855264664, 10.575974464416504, 0.021129660308361053 ], [ 0.07598506659269333, 0.09327074140310287, -0.06629222631454468 ], [ -0.010659130290150642, 0.038094308227300644, -0.03268643841147423 ], [ 0.020247379317879677, 0.04149850085377693, -0.019522810354828835 ], [ 0.009806890040636063, 0.007410270161926746, -0.05810270085930824 ], [ -0.09880053251981735, -0.044665608555078506, 0.18176834285259247 ], [ -0.031080739572644234, -0.06691666692495346, 9.865747451782227 ], [ 0.018590809777379036, 0.020250149071216583, -0.0492631196975708 ], [ -0.07643728703260422, -0.04611150175333023, -0.02334810048341751 ], [ 0.13285323977470398, -0.0627952516078949, 0.05658742040395737 ], [ 0.010240620002150536, -0.04740893095731735, 0.0720626711845398 ], [ 0.07695704698562622, 0.04878272861242294, 0.00005061000047135167 ], [ 0.04182932898402214, -0.07456689327955246, 0.015910020098090172 ], [ 0.04203131049871445, 0.026609839871525764, 0.131483793258667 ], [ -0.019122149795293808, -0.053538888692855835, 0.133879616856575 ], [ -0.032014548778533936, 0.014316409826278687, -0.04014395922422409 ], [ -0.04292095825076103, 0.030074629932641983, -0.03243903070688248 ], [ 0.03376398980617523, 0.06328257918357849, 0.0880034863948822 ], [ 0.002679469995200634, 0.02816813997924328, 0.04089716821908951 ], [ 0.018660910427570343, -0.005422819871455431, -0.005663619842380285 ], [ -0.02378506027162075, 0.008058560080826283, 0.0029267400968819857 ], [ -0.29869937896728516, -0.26432618498802185, 0.35713234543800354 ] ]
null
[ [ 39.515594482421875, 0.04396200180053711, -0.22963599860668182 ], [ 0.0439630001783371, 40.86777877807617, -0.18725299835205078 ], [ -0.22963599860668182, -0.18725299835205078, 39.851863861083984 ] ]
true
null
null
-77.026825
null
1.930625
10.576041
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:14:46
12084174543376573125923820648463163786248568843571116423227538039109518597039045932114369388352203251292773705389901825534269532048064285544453250299450324
PO_1208417454337657312592382
{"materials-project-id": "mp-124", "temperature": 315, "hash": "1901264063649552057980032765360091244306129156863244765520539936315517545718139405924156609694941144556195633664429638527201258218040275372883302651202181", "id": "MD_1901264063649552057980032"}
MD_1901264063649552057980032
null
[ "Ag_iter_all_Ag_iter0_315_1_mp-124_interstitials_FCC2_crowdion_4" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
2816548956969230727181111828788936899459493445121771164947400406756309937832112650620747274356126026857639792089079293745439835304873622947615187700350651
CO_2816548956969230727181111
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 8.321096420288086, 0, 0 ], [ 0, 5.824767112731934, 0 ], [ 0, 0, 8.321096420288086 ] ]
[ [ 0.0017969999462366104, 2.1487669944763184, 2.073133945465088 ], [ 0.01460999995470047, 2.1324028968811035, 6.240996837615967 ], [ 8.308455467224121, 0.3891879916191101, 2.08829402923584 ], [ 8.319912910461426, 0.3812279999256134, 6.24658203125 ], [ 4.166008949279785, 2.1331000328063965, 2.0766499042510986 ], [ 4.172665119171143, 2.1500298976898193, 6.234912872314453 ], [ 4.165568828582764, 0.3778400123119354, 2.0813679695129395 ], [ 4.147007942199707, 0.364888995885849, 6.2466912269592285 ], [ 8.310769081115723, 0.04041900113224983, 8.319568634033203 ], [ 8.312849998474121, 0.016824999824166298, 4.162610054016113 ], [ 8.319316864013672, 4.09608793258667, 0.006570999976247549 ], [ 0.013805000111460686, 4.108170032501221, 4.159244060516357 ], [ 4.167672157287598, 0.03438999876379967, 8.313496589660645 ], [ 4.16937780380249, 0.04039900004863739, 4.159976959228516 ], [ 4.17199182510376, 4.094974994659424, 8.318399429321289 ], [ 4.151762008666992, 4.121697902679443, 4.173567771911621 ], [ 2.0825560092926025, 2.131840944290161, 8.294784545898438 ], [ 2.079519033432007, 2.1214981079101562, 4.173695087432861 ], [ 2.064802885055542, 0.36404699087142944, 0.0029869999270886183 ], [ 2.0946691036224365, 0.3548640012741089, 4.171298980712891 ], [ 6.226419925689697, 2.1333611011505127, 0.003212000010535121 ], [ 6.23403787612915, 2.1493780612945557, 4.160348892211914 ], [ 6.241830825805664, 0.3610039949417114, 8.32036304473877 ], [ 6.232870101928711, 0.3850190043449402, 4.151080131530762 ], [ 2.0594630241394043, 0.05761599913239479, 2.072774887084961 ], [ 2.0850889682769775, 0.05281500145792961, 6.226568222045898 ], [ 2.0870490074157715, 4.106537818908691, 2.0855729579925537 ], [ 2.0847890377044678, 4.106512069702148, 6.239200115203857 ], [ 6.244731903076172, 0.045527998358011246, 2.0855090618133545 ], [ 6.236376762390137, 0.04788700118660927, 6.245302200317383 ], [ 6.243443965911865, 4.0993218421936035, 2.085861921310425 ], [ 6.247410774230957, 4.1073760986328125, 6.238009929656982 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
5394257632694783654503945901916168802051808009713422948843218330713163343940784309100579496805071639529784630637076075697412688387597009317297448399475378
1
VASP
DFT-PBE
null
[ [ 0.29664403200149536, 33.58901596069336, -0.2246355414390564 ], [ 0.18568091094493866, 34.35793685913086, -0.14376406371593475 ], [ 0.03254261985421181, -24.411306381225586, -0.06311757117509842 ], [ -0.17505206167697906, -25.406322479248047, -0.4564872086048126 ], [ -0.08837465196847916, 34.031829833984375, -0.05695870891213417 ], [ 0.4344469904899597, 31.616127014160156, -0.2016778439283371 ], [ -1.0969702005386353, -25.41512680053711, -0.43961653113365173 ], [ 0.5955356359481812, -22.89320182800293, -0.3898237943649292 ], [ 0.12819653749465942, 23.993366241455078, 0.5631738305091858 ], [ 0.18873071670532227, 26.582984924316406, 0.4055175185203552 ], [ 0.17483143508434296, -32.90742492675781, 0.11067105829715729 ], [ 0.3915625214576721, -35.6897087097168, -0.04664628952741623 ], [ -1.2261507511138916, 24.575429916381836, 0.8841719627380371 ], [ 0.22284576296806335, 26.009302139282227, -0.07935573905706406 ], [ -0.010723000392317772, -33.24576950073242, 0.15491293370723724 ], [ -0.2960541546344757, -35.08314514160156, 0.15751692652702332 ], [ 0.3756145238876343, 33.059993743896484, -0.415633887052536 ], [ -0.26715174317359924, 33.2266731262207, -0.07189217954874039 ], [ 0.8358494639396667, -24.65839958190918, -0.5193940997123718 ], [ -0.8883911967277527, -24.638607025146484, -1.8689879179000854 ], [ -0.19742290675640106, 32.7241325378418, 0.03640617057681084 ], [ 0.09443140029907227, 33.26701354980469, 0.20683656632900238 ], [ 0.016014590859413147, -23.98935317993164, 0.44624683260917664 ], [ 0.8249648213386536, -24.104167938232422, 0.967954695224762 ], [ 0.6724563837051392, 24.107303619384766, 0.7803710103034973 ], [ -1.10595703125, 24.13111114501953, 1.5149681568145752 ], [ 0.5208043456077576, -32.4660530090332, 0.17614112794399261 ], [ -0.06610125303268433, -32.867042541503906, 0.29944872856140137 ], [ -0.4672345519065857, 23.792617797851562, -0.6989816427230835 ], [ -0.3147810697555542, 24.76160430908203, -0.8800367712974548 ], [ -0.05391402915120125, -32.791908264160156, -0.0029537100344896317 ], [ 0.2606875002384186, -33.271385192871094, -0.14428657293319702 ] ]
null
[ [ 435.6089782714844, -0.014472000300884247, -0.039744000881910324 ], [ -0.014472000300884247, 1000.909912109375, -4.277313232421875 ], [ -0.039744000881910324, -4.277313232421875, 435.42889404296875 ] ]
true
null
null
144.9189
null
29.002015
35.691887
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:54:27
8769738079594760906756009567319796960091653663850730566371261553919387177668359048223300699634136345965030436471239944549320658873767009410183044341032853
PO_8769738079594760906756009
{"materials-project-id": "mp-124", "temperature": 1260, "hash": "8328333280534599668480665244495013534205131916250553748395247603575458621133451557343901170867215808609131575955333758669127640608507517902470598063908496", "id": "MD_8328333280534599668480665"}
MD_8328333280534599668480665
null
[ "Ag_iter_all_Ag_iter0_1260_1_mp-124_elastic_B222_dist03_3_2" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
586410601788618809072702544430545243775933766436712262037818177119148421154308610685036172161022969354015210236609985068491444877174665149141447935912832
CO_5864106017886188090727025
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag31
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
31
[ [ 8.321096420288086, 0, 0 ], [ 0, 8.321096420288086, 0 ], [ 0, 0, 8.321096420288086 ] ]
[ [ 0.0812000036239624, 2.176603078842163, 6.259477138519287 ], [ 0.09041199833154678, 6.3007941246032715, 2.1776559352874756 ], [ 8.315728187561035, 6.34107780456543, 6.253851890563965 ], [ 4.222668170928955, 2.0894439220428467, 2.1189239025115967 ], [ 4.181812763214111, 2.127890110015869, 6.297306060791016 ], [ 4.230285167694092, 6.303974151611328, 2.1115200519561768 ], [ 4.173230171203613, 6.25965690612793, 6.250463008880615 ], [ 0.019548000767827034, 0.08094699680805206, 0.028896000236272812 ], [ 0.06470700353384018, 0.0893860012292862, 4.221432209014893 ], [ 0.019662000238895416, 4.220379829406738, 0.056829001754522324 ], [ 0.08452899754047394, 4.167507171630859, 4.176354885101318 ], [ 4.185372829437256, 0.07530400156974792, 0.03549300134181976 ], [ 4.21104097366333, 0.05070900171995163, 4.246538162231445 ], [ 4.231657981872559, 4.214754104614258, 0.05592399835586548 ], [ 4.260716915130615, 4.223684787750244, 4.238461971282959 ], [ 2.0985169410705566, 2.095170021057129, 0.07473400235176086 ], [ 2.163395881652832, 2.1480679512023926, 4.217630863189697 ], [ 2.1379940509796143, 6.246365070343018, 0.05376100167632103 ], [ 2.1152710914611816, 6.284554958343506, 4.187003135681152 ], [ 6.33172082901001, 2.090183973312378, 0.10122700035572052 ], [ 6.28566312789917, 2.1375648975372314, 4.250279903411865 ], [ 6.285089015960693, 6.328577995300293, 0.05206200107932091 ], [ 6.334183216094971, 6.283657073974609, 4.1940131187438965 ], [ 2.1016039848327637, 0.05934099853038788, 2.129672050476074 ], [ 2.1055850982666016, 0.04169100150465965, 6.320237159729004 ], [ 2.1107261180877686, 4.254002094268799, 2.1478888988494873 ], [ 2.0885190963745117, 4.167287826538086, 6.245555877685547 ], [ 6.31759786605835, 0.025462999939918518, 2.1357009410858154 ], [ 6.289869785308838, 0.008441999554634094, 6.317255020141602 ], [ 6.240009784698486, 4.179900169372559, 2.163271903991699 ], [ 6.334505081176758, 4.211144924163818, 6.3008952140808105 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
6755263480764027477517063102806104191476318034308557549791535751875975876816118652113545262198610989563706479894290215311161479497890461696954656270069068
1
VASP
DFT-PBE
null
[ [ -0.17751680314540863, -0.23538881540298462, 0.16594573855400085 ], [ -0.22024771571159363, -0.013909099623560905, -0.25167182087898254 ], [ 0.3052492141723633, -0.2476702332496643, 0.14418569207191467 ], [ -0.0848841518163681, 0.1035957783460617, 0.08906640857458115 ], [ 0.15466557443141937, 0.04105385020375252, 0.10555127263069153 ], [ -0.07537718117237091, 0.02975267916917801, 0.10242200642824173 ], [ 0.0844041183590889, 0.05767451971769333, 0.16990822553634644 ], [ 0.17472761869430542, -0.0909552201628685, 0.18876701593399048 ], [ -0.03729137033224106, 0.10227742791175842, -0.12344574928283691 ], [ 0.0690888985991478, -0.048991840332746506, 0.13865630328655243 ], [ -0.20608125627040863, 0.006849289871752262, -0.09014274179935455 ], [ 0.046793028712272644, -0.14333410561084747, 0.03211972862482071 ], [ 0.004058829974383116, -0.04817340150475502, -0.11691250652074814 ], [ -0.0685160905122757, -0.1127961128950119, -0.06309325248003006 ], [ -0.18036048114299774, -0.06107388064265251, -0.10291227698326111 ], [ -0.0463218092918396, 0.258679062128067, 0.08856207877397537 ], [ -0.057616591453552246, -0.12327192723751068, -0.24581021070480347 ], [ -0.09894976019859314, 0.11630959808826447, -0.09987617284059525 ], [ 0.10485757887363434, 0.08226972818374634, 0.15520882606506348 ], [ -0.03766581043601036, 0.18245792388916016, -0.09047746658325195 ], [ 0.06446219235658646, -0.1195320263504982, -0.15030133724212646 ], [ 0.007505679968744516, -0.18661606311798096, 0.05614028126001358 ], [ -0.149556964635849, 0.02595428004860878, 0.0021269600838422775 ], [ 0.011554650031030178, 0.06721693277359009, 0.009995440021157265 ], [ 0.04800141975283623, -0.03584093973040581, -0.09440416097640991 ], [ 0.13858287036418915, -0.3333750367164612, -0.12334577739238739 ], [ 0.15914049744606018, 0.2753790616989136, 0.2500152587890625 ], [ 0.02769366092979908, 0.16896313428878784, 0.08894698321819305 ], [ -0.12068548798561096, 0.2634928822517395, -0.14235937595367432 ], [ 0.29803040623664856, 0.0230075903236866, -0.13708125054836273 ], [ -0.13791608810424805, -0.003846310079097748, 0.04389084130525589 ] ]
null
[ [ -5.665542125701904, -0.024049000814557076, 0.04454899951815605 ], [ -0.024049000814557076, -5.724172115325928, -0.08026400208473206 ], [ 0.04454899951815605, -0.08026400208473206, -5.830686092376709 ] ]
true
null
null
-83.205757
null
0.222569
0.418697
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:40:04
4291401174513314169957287283765541599917861512939201245612665991604199440852437762114250120115954708679193204531048817897366726356170076132840614548866350
PO_4291401174513314169957287
{"materials-project-id": "mp-124", "temperature": 315, "hash": "1901264063649552057980032765360091244306129156863244765520539936315517545718139405924156609694941144556195633664429638527201258218040275372883302651202181", "id": "MD_1901264063649552057980032"}
MD_1901264063649552057980032
null
[ "Ag_iter_all_Ag_iter0_315_1_mp-124_vacancies_Vac_0_13" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
12980917206444193542694963981591029140525818389941811243595369613222812214569548925750919802231931472212917152113571085017265773890838473864790313308050446
CO_1298091720644419354269496
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag24
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
24
[ [ -5.89218807220459, 0, 0 ], [ 2.946094036102295, 6.6336188316345215, 0 ], [ 2.94608998298645, -2.2112040519714355, -14.409299850463867 ] ]
[ [ -2.867388963699341, 0.04886699840426445, -0.0940760001540184 ], [ -1.3787510395050049, -0.8220469951629639, -7.290136814117432 ], [ -1.4115699529647827, 2.6095590591430664, -0.07620599865913391 ], [ 0.07548700273036957, 1.749925971031189, -7.283027172088623 ], [ -5.808733940124512, 0.029562000185251236, -0.0899529978632927 ], [ 1.5641109943389893, -0.7986509799957275, -7.29744815826416 ], [ -4.335514068603516, 2.59660005569458, -0.08428700268268585 ], [ -2.886101007461548, 1.728206992149353, -7.282989978790283 ], [ 0.05015899986028671, 1.6666769981384277, -2.4696710109710693 ], [ 1.5257110595703125, 0.7856640219688416, -9.669915199279785 ], [ 1.5334270000457764, 4.214841842651367, -2.459588050842285 ], [ 3.025151014328003, 3.3810739517211914, -9.673633575439453 ], [ -2.8738279342651367, 1.6589239835739136, -2.477283000946045 ], [ -1.399873971939087, 0.8146799802780151, -9.672680854797363 ], [ -1.3965100049972534, 4.2137651443481445, -2.470834970474243 ], [ 0.05229699984192848, 3.3970179557800293, -9.656476974487305 ], [ 0.10939700156450272, -0.006630000192672014, -4.8910322189331055 ], [ 1.5793490409851074, -0.8700109720230103, -12.047989845275879 ], [ 1.5606679916381836, 2.5437018871307373, -4.855697154998779 ], [ 3.0710930824279785, 1.6820080280303955, -12.050085067749023 ], [ -2.8563730716705322, -0.004530000034719706, -4.855720043182373 ], [ -1.3743560314178467, -0.8362839818000793, -12.06438159942627 ], [ -1.3649630546569824, 2.5394680500030518, -4.860873222351074 ], [ 0.09672500193119049, 1.718150019645691, -12.07666301727295 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
7493633488387147454624888956882838660229369537967445421321089133543170921215037558050523198524635285738055647765460964481055771177848178543881563676619346
1
VASP
DFT-PBE
null
[ [ 0.020888760685920715, -0.16812534630298615, 0.16017694771289825 ], [ -0.017073489725589752, -0.1999652236700058, -0.04965595155954361 ], [ 0.05106604844331741, 0.22783206403255463, -0.0815836563706398 ], [ -0.022184129804372787, 0.01891624927520752, 0.019850999116897583 ], [ -0.01105371955782175, -0.12072937190532684, 0.1559726744890213 ], [ 0.012319539673626423, -0.29158246517181396, -0.023373959586024284 ], [ -0.05774103105068207, 0.27815040946006775, -0.1603296548128128 ], [ 0.07051795721054077, 0.05795811861753464, 0.03923140838742256 ], [ 0.07467964291572571, -0.02608788013458252, 0.00949516985565424 ], [ 0.046801719814538956, 0.11506886035203934, -0.08639036864042282 ], [ 0.02215047925710678, 0.2897467017173767, -0.04002295061945915 ], [ -0.0636541098356247, 0.23278218507766724, -0.024683870375156403 ], [ -0.030999230220913887, 0.0321928896009922, 0.008908829651772976 ], [ -0.005274999886751175, 0.0194179005920887, 0.008568390272557735 ], [ -0.03930575028061867, 0.31012988090515137, -0.033022329211235046 ], [ 0.04850485175848007, 0.23056116700172424, -0.058391910046339035 ], [ -0.04507109895348549, -0.15651561319828033, 0.11033625900745392 ], [ -0.013431919738650322, -0.3900933563709259, 0.20059171319007874 ], [ 0.02359699085354805, 0.0858081802725792, -0.021915270015597343 ], [ -0.12820321321487427, 0.05197456106543541, -0.22339724004268646 ], [ 0.04539133980870247, -0.18200871348381042, 0.024108700454235077 ], [ 0.043140579015016556, -0.490634560585022, 0.27489733695983887 ], [ -0.08654814958572388, 0.07278631627559662, -0.03985067829489708 ], [ 0.0606180801987648, 0.003337020054459572, -0.1682482361793518 ] ]
null
[ [ -20.220733642578125, -0.29854899644851685, 0.4897570013999939 ], [ -0.29854899644851685, -19.976253509521484, -1.073786973953247 ], [ 0.4897570013999939, -1.073786973953247, -16.50750732421875 ] ]
true
null
null
-57.836189
null
0.211323
0.56405
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:18:38
6140481496154307300877122878965860834236215019358500942029619440832429230745320921673516929134055820413635235792517653089515939052038061205000483235187961
PO_6140481496154307300877122
{"materials-project-id": "mp-989737", "temperature": 1260, "hash": "7369907572514802664472459792656479822350432190284584914985299482512071508250441675821061406089948279795071975091192420951258952297780368277524012689188713", "id": "MD_7369907572514802664472459"}
MD_7369907572514802664472459
null
[ "Ag_iter_all_Ag_iter0_1260_0_mp-989737_elastic_B222_dist03_2_13" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
1512059978019583372830726175435103419697989241482565739816880486710578087427395463164070342345631922253305810061511659235352554646897599090726217662432897
CO_1512059978019583372830726
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag7
Ag
A
[ 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
7
[ [ 5.513999938964844, 0, 0 ], [ 0, 5.513999938964844, 0 ], [ 0, 0, 5.513999938964844 ] ]
[ [ 0.010854000225663185, 0.15191300213336945, 2.7064850330352783 ], [ 0.2138970047235489, 2.5363080501556396, 0.04077700152993202 ], [ 5.300610065460205, 2.9968059062957764, 2.9089889526367188 ], [ 2.7115418910980225, 0.13484500348567963, 0.13484400510787964 ], [ 2.817765951156616, 5.3774189949035645, 2.7554728984832764 ], [ 2.929698944091797, 2.9173901081085205, 5.4484148025512695 ], [ 2.7806930541992188, 2.7919790744781494, 2.783690929412842 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
3303367174881348974484739488799632684337155704896176677103496527186271400906490162513986166624636484792436937431467407570937726224293649041953501578390138
1
VASP
DFT-PBE
null
[ [ 0.3260229229927063, 0.60149747133255, -0.10706356167793274 ], [ 0.006124630104750395, -0.2520974278450012, 0.44129401445388794 ], [ 1.181917428970337, -0.2108846753835678, -0.25730034708976746 ], [ -0.14598098397254944, 0.3184741139411926, -0.5680177211761475 ], [ -0.15194344520568848, 0.7281175851821899, 0.6875526309013367 ], [ 0.2967064380645752, 0.004380309954285622, 0.3633643090724945 ], [ -1.5119450092315674, -1.1883888244628906, -0.5592883825302124 ] ]
null
[ [ -1.2009069919586182, 0.5407900214195251, 0.4558599889278412 ], [ 0.5407900214195251, -1.3750510215759277, -0.3795120120048523 ], [ 0.4558599889278412, -0.3795120120048523, -2.5536019802093506 ] ]
true
null
null
-15.767865
null
0.94011
2.00276
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:07:38
1899716230900040574193945952686469771897804804066651892096915612680421624034132825500069265148723471034131035301170698134375266441144364027477271421248000
PO_1899716230900040574193945
{"temperature": 1260, "hash": "793708955579570757800968982051693420000843082157434399235740643094350109414342465319324642664231091423434192389540113951748090679376932895685941263591506", "id": "MD_7937089555795707578009689"}
MD_7937089555795707578009689
null
[ "Ag_iter_all_Ag_iter0_1260_5_sc_vacancies_Vac_0_12" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
1714342221853231727886923303524795729390812163227493277272399538460867579742013770215067576211695363785850198886426396607356068063098235237207804596300410
CO_1714342221853231727886923
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag64
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
64
[ [ 6.9874677658081055, 0, 0 ], [ 0, 8.980161666870117, 2.6940488815307617 ], [ 0, 0, 19.95984649658203 ] ]
[ [ 1.7562450170516968, 0.06641899794340134, 3.527616024017334 ], [ 1.8520779609680176, 8.921932220458984, 16.255456924438477 ], [ 1.654505968093872, 4.6071600914001465, 3.643915891647339 ], [ 1.7333259582519531, 4.5535712242126465, 13.610128402709961 ], [ 5.278739929199219, 8.92785930633545, 6.251151084899902 ], [ 5.322642803192139, 0.08354499936103821, 13.5242280960083 ], [ 5.277641773223877, 4.529850006103516, 3.595818042755127 ], [ 5.139345169067383, 4.420548915863037, 13.608341217041016 ], [ 6.910213947296143, 0.06072600185871124, 1.4039709568023682 ], [ 6.9226298332214355, 8.898632049560547, 14.120311737060547 ], [ 6.970808029174805, 4.446040153503418, 1.4425679445266724 ], [ 0.09821200370788574, 4.54486608505249, 11.370725631713867 ], [ 3.5516140460968018, 0.03645600005984306, 1.3651440143585205 ], [ 3.557274103164673, 0.05303499847650528, 11.397371292114258 ], [ 3.5778770446777344, 4.439755916595459, 1.3762860298156738 ], [ 3.4262099266052246, 4.642879962921143, 11.469083786010742 ], [ 1.7587189674377441, 2.19301700592041, 8.380680084228516 ], [ 1.7384370565414429, 2.1101109981536865, 18.648971557617188 ], [ 1.6281989812850952, 6.594686031341553, 8.57784652709961 ], [ 1.8570129871368408, 6.513096809387207, 18.61553382873535 ], [ 5.134121894836426, 2.202756881713867, 8.599087715148926 ], [ 5.189880847930908, 2.318589925765991, 18.550382614135742 ], [ 5.243496894836426, 6.571967124938965, 8.544578552246094 ], [ 5.175337791442871, 6.737481117248535, 18.45098114013672 ], [ 6.8260650634765625, 2.3517730236053467, 6.328285217285156 ], [ 0.038492001593112946, 2.317099094390869, 16.253568649291992 ], [ 0.04569600149989128, 6.769361972808838, 6.422389984130859 ], [ 0.034515999257564545, 6.7693281173706055, 16.354673385620117 ], [ 3.525559902191162, 2.263885974884033, 6.421547889709473 ], [ 3.4590559005737305, 2.276128053665161, 16.401996612548828 ], [ 3.508284091949463, 6.715261936187744, 6.429376125335693 ], [ 3.5370779037475586, 6.779982089996338, 16.344560623168945 ], [ 0.01870100013911724, 0.15141500532627106, 8.607888221740723 ], [ 6.938281059265137, 0.01181199960410595, 18.491073608398438 ], [ 6.946040153503418, 4.608601093292236, 8.716730117797852 ], [ 0.032791998237371445, 4.368155002593994, 18.594871520996094 ], [ 3.518002986907959, 8.951123237609863, 11.329681396484375 ], [ 3.538125991821289, 0.05203099921345711, 18.609573364257812 ], [ 3.63759708404541, 4.466976165771484, 8.580353736877441 ], [ 3.439336061477661, 4.374475955963135, 18.514110565185547 ], [ 1.7225090265274048, 0.14587999880313873, 6.339911937713623 ], [ 1.7791780233383179, 0.009037000127136707, 16.297386169433594 ], [ 1.615280032157898, 4.45936918258667, 6.516059875488281 ], [ 1.7776349782943726, 4.4670090675354, 16.337188720703125 ], [ 5.391724109649658, 0.0875450000166893, 6.423731803894043 ], [ 5.233698844909668, 0.13060599565505981, 16.551319122314453 ], [ 5.283019065856934, 4.518514156341553, 6.464501857757568 ], [ 5.1617631912231445, 4.661394119262695, 16.38380241394043 ], [ 6.952544212341309, 2.295893907546997, 3.6733450889587402 ], [ 6.950183868408203, 2.127351999282837, 13.480646133422852 ], [ 6.986454963684082, 6.5892839431762695, 3.5313780307769775 ], [ 0.010724999941885471, 6.704866886138916, 13.47712516784668 ], [ 3.4935901165008545, 2.1926989555358887, 3.493283987045288 ], [ 3.4180550575256348, 2.2716610431671143, 13.558095932006836 ], [ 3.4567480087280273, 6.680071830749512, 3.5907700061798096 ], [ 3.5198850631713867, 6.602975845336914, 13.520054817199707 ], [ 1.8443659543991089, 2.374804973602295, 1.3701269626617432 ], [ 1.7468030452728271, 2.173180103302002, 11.374687194824219 ], [ 1.7771309614181519, 6.743894100189209, 21.288965225219727 ], [ 1.7570619583129883, 6.730230808258057, 11.42110824584961 ], [ 5.306398868560791, 2.1602299213409424, 1.4592159986495972 ], [ 5.134346961975098, 2.2595019340515137, 11.413956642150879 ], [ 5.195242881774902, 6.702672958374023, 21.287494659423828 ], [ 5.273906230926514, 6.653470039367676, 11.425945281982422 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
4542378593888880845283916931666084480891828063784191631534481880293348267867912953766004505188492704040772525807094444134799276484151727280465370900616156
1
VASP
DFT-PBE
null
[ [ -0.0906640812754631, -0.29374435544013977, 0.19330264627933502 ], [ -0.34151485562324524, 0.1708102822303772, 0.028320709243416786 ], [ 0.7548753023147583, -1.055428147315979, 0.28569042682647705 ], [ -0.33194658160209656, -0.6379348039627075, 0.35639065504074097 ], [ -0.20143233239650726, 0.04240664839744568, 0.593026340007782 ], [ -0.8035403490066528, -0.6290461421012878, 1.0457943677902222 ], [ -0.502106785774231, -0.43679723143577576, 0.5131094455718994 ], [ 0.7236829400062561, -0.21406598389148712, 0.19148196280002594 ], [ 0.6019788980484009, 0.8870221972465515, -0.13685883581638336 ], [ 0.15915612876415253, 4.189640522003174, 0.7243015170097351 ], [ 0.006883940193802118, 0.16243460774421692, -0.5467039346694946 ], [ -0.24632291495800018, -0.5553708672523499, 0.2930651605129242 ], [ -0.08395802229642868, 2.4355835914611816, 0.6359316110610962 ], [ -0.05774172022938728, 1.011568307876587, 0.1592918336391449 ], [ -0.01504897978156805, 0.27540895342826843, -0.09278594702482224 ], [ 0.07242246717214584, -0.9361081123352051, -0.8777574300765991 ], [ -0.12407158315181732, 0.5460668802261353, 0.9731361865997314 ], [ -0.20179645717144012, 0.1951085925102234, -0.24180839955806732 ], [ 0.8249883055686951, -0.23880082368850708, 0.26227712631225586 ], [ -0.25623005628585815, -0.895215630531311, -0.5725179314613342 ], [ 0.47800034284591675, 0.10024853050708771, 0.4834555983543396 ], [ 0.41373690962791443, -0.30691471695899963, 0.34172025322914124 ], [ -0.20590327680110931, 0.313069224357605, 0.20327579975128174 ], [ 0.22048857808113098, -1.3859663009643555, 0.11590178310871124 ], [ 0.339092880487442, -0.14752697944641113, 0.1950521618127823 ], [ -0.12749625742435455, 0.030380969867110252, 0.10453148931264877 ], [ -0.1041879877448082, 0.16289149224758148, -0.7165030241012573 ], [ 0.19544067978858948, -0.034530870616436005, -0.11493749916553497 ], [ 0.31763559579849243, 0.19021780788898468, -1.0681548118591309 ], [ -0.007805489934980869, 0.05474656820297241, -0.4631846845149994 ], [ -0.3788450062274933, 0.10573334246873856, -0.3197996914386749 ], [ -0.43890050053596497, 0.24097932875156403, -0.5148621797561646 ], [ 0.006873489823192358, -0.6750848889350891, 0.47398433089256287 ], [ 0.48549985885620117, -0.2825866937637329, 0.8233099579811096 ], [ -0.11724179983139038, -1.5605318546295166, 0.07948172092437744 ], [ -0.03457849845290184, 0.23884126543998718, 0.031222209334373474 ], [ -0.0901937186717987, -0.2655261754989624, -0.16836975514888763 ], [ -0.2966788709163666, -0.3928878605365753, 0.1559692770242691 ], [ -0.9722015857696533, -0.25310543179512024, 0.6013181209564209 ], [ 0.13149219751358032, -0.05559571087360382, 0.5824506878852844 ], [ -0.04649364948272705, 0.6539714336395264, 0.08099397271871567 ], [ -0.09095948934555054, 1.3389904499053955, 0.48106586933135986 ], [ 0.4428092837333679, 0.07318396866321564, -0.4439655840396881 ], [ -0.15713198482990265, 0.36475032567977905, -0.1278442144393921 ], [ -0.35892829298973083, 0.45273369550704956, -0.07932674139738083 ], [ -0.16841886937618256, 1.1254172325134277, -0.870101273059845 ], [ -0.035346869379282, 0.27883684635162354, -0.778139054775238 ], [ 0.4956247806549072, -0.6730450391769409, -0.20532585680484772 ], [ 0.32155248522758484, -0.17579112946987152, -0.2676190733909607 ], [ 0.5921749472618103, 0.7885186672210693, 0.345970094203949 ], [ -0.23569011688232422, -0.07656923681497574, -0.1728086620569229 ], [ -0.026454109698534012, -4.015331268310547, -0.5051535367965698 ], [ 0.13035981357097626, 0.37930238246917725, 0.8701741695404053 ], [ -0.08259330689907074, -0.1547878086566925, 0.5470879673957825 ], [ 0.016094030812382698, -2.391756057739258, -0.49010053277015686 ], [ -0.002514299936592579, -0.6895527839660645, 0.24423536658287048 ], [ -0.5665261745452881, -0.43367108702659607, -0.019239090383052826 ], [ -0.06126854941248894, 0.2590406537055969, -0.6750446557998657 ], [ -0.023219069465994835, 0.06062011048197746, 0.19784751534461975 ], [ -0.17286956310272217, 0.7963277697563171, -0.6823419332504272 ], [ -0.14431141316890717, 0.6824412941932678, -0.6088007688522339 ], [ 0.3044116795063019, 0.5149043202400208, -0.518881618976593 ], [ 0.08980347216129303, 0.17829535901546478, -0.13133853673934937 ], [ 0.07637783885002136, 0.5633653998374939, -0.8041250705718994 ] ]
null
[ [ 2.301156997680664, 0.6090959906578064, 1.4209799766540527 ], [ 0.6090959906578064, 39.60488510131836, 12.104551315307617 ], [ 1.4209799766540527, 12.104552268981934, 13.267398834228516 ] ]
true
null
null
-157.273819
null
0.915308
4.254766
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:11:55
1850408047140874544545160329150703132401681007245205744156337045491595664851361920517884532320701578413871873124678402044014997991612497353945840596406955
PO_1850408047140874544545160
{"temperature": 1260, "hash": "793708955579570757800968982051693420000843082157434399235740643094350109414342465319324642664231091423434192389540113951748090679376932895685941263591506", "id": "MD_7937089555795707578009689"}
MD_7937089555795707578009689
null
[ "Ag_iter_all_Ag_iter0_1260_4_eI8KAHKA9NeQjf48uVhI3OmTw2An_elastic_B222_dist03_8_12" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
4296785506380213137013585833818420741666495856186651562841161400112314792279933812125718070695524852856878811413040282073931564416180469612109667248314586
CO_4296785506380213137013585
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag8
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
8
[ [ 5.513999938964844, 0, 0 ], [ 0, 5.513999938964844, 0 ], [ -1.6541999578475952, 0, 5.513999938964844 ] ]
[ [ 4.67799711227417, 4.729314804077148, 0.9349570274353027 ], [ 1.4277960062026978, 3.6841490268707275, 1.7949179410934448 ], [ 1.7478049993515015, 1.1085909605026245, 1.3666210174560547 ], [ 1.0984790325164795, 3.043272018432617, 4.527338981628418 ], [ 0.4885129928588867, 0.45935600996017456, 3.7186150550842285 ], [ 3.28246808052063, 5.017273902893066, 3.2963850498199463 ], [ -1.3435790538787842, 1.970924973487854, 4.777228832244873 ], [ 4.059720993041992, 2.043117046356201, 1.63993501663208 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
5935624885604290312945817128780856552415810382417513612212284720689434962708494284383532985278748118106948157870422256022016941173159837631036094231181742
1
VASP
DFT-PBE
null
[ [ -0.48212558031082153, 0.45560741424560547, -0.7607173919677734 ], [ 0.34648141264915466, 0.25577524304389954, -0.07835088670253754 ], [ -1.0185868740081787, -1.5074044466018677, -0.3680459260940552 ], [ 0.7796468138694763, 0.5725511312484741, 0.3739301860332489 ], [ 0.49579766392707825, -1.0116479396820068, -0.22338615357875824 ], [ 0.019901860505342484, 0.09100483357906342, 0.647961437702179 ], [ -1.6837003231048584, 0.6356692910194397, 0.02190973050892353 ], [ 1.5428677797317505, 0.5078186988830566, 0.3877386450767517 ] ]
null
[ [ 1.1778830289840698, 0.3205089867115021, 0.11207199841737747 ], [ 0.3205089867115021, -2.279895067214966, 0.6180310249328613 ], [ 0.11207199841737747, 0.6180310249328613, -4.185324192047119 ] ]
true
null
null
-19.546259
null
1.201646
1.856137
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:23:36
1924022060467585030683186184249875435024308165130817766301426565401064980895240269691353533324631096010281210672190047323635208528437909652158715745286655
PO_1924022060467585030683186
{"temperature": 1260, "hash": "793708955579570757800968982051693420000843082157434399235740643094350109414342465319324642664231091423434192389540113951748090679376932895685941263591506", "id": "MD_7937089555795707578009689"}
MD_7937089555795707578009689
null
[ "Ag_iter_all_Ag_iter2_5_sc_elastic_B222_dist03_11_1260_5" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
6941719633213958829226761589185514459691606297100620732979541342105127457879346438007955963721258349188376095671140595226609232888841034133690135500262478
CO_6941719633213958829226761
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag7
Ag
A
[ 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
7
[ [ 5.513999938964844, 0, 0 ], [ 0, 5.513999938964844, 0 ], [ 0, 0, 5.513999938964844 ] ]
[ [ 0.028418999165296555, 0.09908200055360794, 2.7924458980560303 ], [ 0.08800700306892395, 2.7071070671081543, 0.011780000291764736 ], [ 5.461103916168213, 2.855617046356201, 2.830444097518921 ], [ 2.772711992263794, 0.0886550024151802, 0.09726999700069427 ], [ 2.797774076461792, 5.474306106567383, 2.756701946258545 ], [ 2.8135271072387695, 2.830759048461914, 5.5099358558654785 ], [ 2.8035190105438232, 2.8511340618133545, 2.7800960540771484 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
10274662208509888894055431223146970054476508727427274063300034429078855495864850051630082651783305563415926066896671155870906438734245923802121689326163810
1
VASP
DFT-PBE
null
[ [ 0.0880771204829216, 0.07259432971477509, -0.011598830111324787 ], [ -0.09304135292768478, -0.1141171082854271, 0.30230918526649475 ], [ 0.45152056217193604, 0.04813817888498306, -0.26947420835494995 ], [ -0.038594800978899, 0.0006130199762992561, -0.45234215259552 ], [ -0.04373138025403023, 0.6285395622253418, 0.49449723958969116 ], [ 0.18273107707500458, 0.10570289939641953, 0.09964525699615479 ], [ -0.5466579794883728, -0.7401659488677979, -0.16208325326442719 ] ]
null
[ [ -2.0169169902801514, 0.027083000168204308, 0.08918700367212296 ], [ 0.027083000168204308, -1.7139110565185547, -0.14256100356578827 ], [ 0.08918700367212296, -0.14256100356578827, -1.9978070259094238 ] ]
true
null
null
-15.849993
null
0.485955
0.934319
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:13:39
6589681227573476942324455402442586062799845947941189626105948730777227421819584236014680928727065188170834736459409264401844952190782727669372872984797245
PO_6589681227573476942324455
{"temperature": 1260, "hash": "793708955579570757800968982051693420000843082157434399235740643094350109414342465319324642664231091423434192389540113951748090679376932895685941263591506", "id": "MD_7937089555795707578009689"}
MD_7937089555795707578009689
null
[ "Ag_iter_all_Ag_iter0_1260_5_sc_vacancies_Vac_0_5" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
11394566838244247291642272646129125360837958811572177576020421661087961964476304716974392739883919424906222642618927936774452774355470908620428067954040692
CO_1139456683824424729164227
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag7
Ag
A
[ 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
7
[ [ 3.3621110916137695, 0, 0 ], [ 0, 4.320921897888184, 0 ], [ 0, 0, 9.603939056396484 ] ]
[ [ 2.8207340240478516, 2.0291268825531006, 0.737671971321106 ], [ 0.7393550276756287, 1.9872299432754517, 3.219882011413574 ], [ 2.2795069217681885, 2.3862500190734863, 5.442014217376709 ], [ 0.8111420273780823, 0.17033900320529938, 5.484687805175781 ], [ 2.0861239433288574, 4.089059829711914, 8.643735885620117 ], [ 2.184144973754883, 4.270318984985352, 2.414340019226074 ], [ 0.6513810157775879, 2.084786891937256, 7.904345989227295 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
12877271432850244581614718370898946931119926631485770300100707057977250229240849627980365667539655075315378993108617025377361170245537061000435345016706662
1
VASP
DFT-PBE
null
[ [ -0.1716746985912323, -0.017485300078988075, 0.11047700047492981 ], [ -0.587045431137085, 0.6282186508178711, 0.028471430763602257 ], [ 1.136421799659729, -0.38130638003349304, 0.40826210379600525 ], [ -0.9015906453132629, 0.3041767179965973, 0.1552058309316635 ], [ 0.5571247935295105, 1.0510305166244507, 0.08709625154733658 ], [ 0.4170784056186676, -0.778346836566925, 0.05956333875656128 ], [ -0.4503234624862671, -0.8060267567634583, -0.8486249446868896 ] ]
null
[ [ -2.3192789554595947, -0.08344700187444687, 0.19572700560092926 ], [ -0.08344700187444687, 4.437726020812988, 0.3703019917011261 ], [ 0.19572700560092926, 0.3703019917011261, -1.8918160200119019 ] ]
true
null
null
-17.39744
null
0.946776
1.266304
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:38:37
12424962808480110219565975549240672586378819817999763088418690224014224759786484136040423185421668431656623050842151692621724280585997040908048422353508841
PO_1242496280848011021956597
{"temperature": 1260, "hash": "793708955579570757800968982051693420000843082157434399235740643094350109414342465319324642664231091423434192389540113951748090679376932895685941263591506", "id": "MD_7937089555795707578009689"}
MD_7937089555795707578009689
null
[ "Ag_iter_all_Ag_iter2_4_eI8KAHKA9NeQjf48uVhI3OmTw2An_vacancies_Vac_0_1260_3" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
10724063598637523134165791191580997280187276740057844623034709840596560395403174310203378994085402735256533572687100294175899289451083363627382298206333854
CO_1072406359863752313416579
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 0, 10.228272438049316, 0 ], [ 4.133707046508789, 0, 0 ], [ 0, 0, -9.596641540527344 ] ]
[ [ 0.10789699852466583, 0.8305209875106812, -3.588637113571167 ], [ 0.11235599964857101, 0.8245720267295837, -8.384306907653809 ], [ 2.837908983230591, 0.8341829776763916, -3.5826120376586914 ], [ 2.8420300483703613, 0.8317689895629883, -8.3817720413208 ], [ 0.11009000241756439, 5.939040184020996, -3.5873360633850098 ], [ 0.11090199649333954, 5.945948123931885, -8.386479377746582 ], [ 2.843528985977173, 5.944655895233154, -3.5850989818573 ], [ 2.8380939960479736, 5.939101219177246, -8.381675720214844 ], [ 1.5842519998550415, 1.727874994277954, -1.2134480476379395 ], [ 1.5857629776000977, 1.7184350490570068, -6.010303020477295 ], [ 0.18598900735378265, 1.7276439666748047, -1.2099330425262451 ], [ 0.19064700603485107, 1.7329859733581543, -6.011113166809082 ], [ 1.5903970003128052, 6.839663028717041, -1.2155929803848267 ], [ 1.589508056640625, 6.841162204742432, -6.01135778427124 ], [ 0.19097399711608887, 6.841540813446045, -1.2132129669189453 ], [ 0.18505200743675232, 6.851533889770508, -6.005973815917969 ], [ 1.58713698387146, 3.3828189373016357, -3.595155954360962 ], [ 1.5881119966506958, 3.3791420459747314, -8.37934684753418 ], [ 0.18250499665737152, 3.3815789222717285, -3.584475040435791 ], [ 0.19149500131607056, 3.3783979415893555, -8.380261421203613 ], [ 1.583292007446289, 8.497639656066895, -3.5844669342041016 ], [ 1.584928035736084, 8.502994537353516, -8.383951187133789 ], [ 0.18659000098705292, 8.494447708129883, -3.5863919258117676 ], [ 0.18425199389457703, 8.502897262573242, -8.38795280456543 ], [ 0.10227499902248383, 4.291786193847656, -1.2152390480041504 ], [ 0.1100120022892952, 4.2901530265808105, -6.016095161437988 ], [ 2.842200994491577, 4.287264823913574, -1.2106540203094482 ], [ 2.843209981918335, 4.287439823150635, -6.011445045471191 ], [ 0.10950300097465515, 9.401741027832031, -1.210379958152771 ], [ 0.10723000019788742, 9.402300834655762, -6.008762836456299 ], [ 2.8425679206848145, 9.399020195007324, -1.210724949836731 ], [ 2.843195915222168, 9.402053833007812, -6.0120368003845215 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
1751889447997643953924801187139814028503767000606154933335980446731146165619771927546400402266092733742516102048474906065818420146762266219196000820934643
1
VASP
DFT-PBE
null
[ [ 53.6564826965332, -0.7836112380027771, -0.7062674760818481 ], [ 53.636024475097656, -0.775515615940094, -0.5965827703475952 ], [ -55.037288665771484, 0.3589496314525604, 0.0023047199938446283 ], [ -55.0337028503418, 0.5488991737365723, -0.15221233665943146 ], [ 54.00752258300781, -0.7711072564125061, -0.6081104278564453 ], [ 53.4300537109375, -0.31831201910972595, -0.6319741010665894 ], [ -55.39686965942383, 0.4787156283855438, -0.1573251634836197 ], [ -54.77558517456055, 0.025567589327692986, -0.052930328994989395 ], [ 55.57156753540039, -0.23225262761116028, 0.09062304347753525 ], [ 55.89300537109375, -0.818881630897522, 0.2774296998977661 ], [ -54.18098831176758, 0.5885154008865356, 0.6176610589027405 ], [ -54.49069595336914, 1.0839171409606934, 0.48541978001594543 ], [ 55.455841064453125, -0.3308781385421753, 0.16636842489242554 ], [ 54.983150482177734, -0.670630693435669, 0.009172850288450718 ], [ -54.055084228515625, 0.6758742332458496, 0.6124257445335388 ], [ -53.61475372314453, 0.8282338976860046, 0.6258907914161682 ], [ 54.970375061035156, 0.36979368329048157, -0.6148852109909058 ], [ 55.73069763183594, 0.3604915142059326, -0.2489408552646637 ], [ -53.5940055847168, -0.4923030436038971, -0.12645983695983887 ], [ -54.34563064575195, -0.40394988656044006, -0.6803605556488037 ], [ 55.748714447021484, 0.4449518620967865, -0.16378463804721832 ], [ 55.356422424316406, 0.25101330876350403, -0.06672056019306183 ], [ -54.35614013671875, -0.5231662392616272, -0.5471310615539551 ], [ -53.962303161621094, -0.6087505221366882, -0.5918893218040466 ], [ 54.61692428588867, 0.5416039228439331, 0.40717244148254395 ], [ 53.97324752807617, 0.6452946662902832, 0.41381049156188965 ], [ -56.02375793457031, -0.5048545002937317, 0.4314213991165161 ], [ -55.357357025146484, -0.40119415521621704, 0.4344310164451599 ], [ 53.949337005615234, 0.5788174271583557, 0.433841735124588 ], [ 54.2219123840332, 0.545756459236145, 0.6193923950195312 ], [ -55.34885787963867, -0.39037346839904785, 0.19337737560272217 ], [ -55.62814712524414, -0.3003637194633484, 0.1251639723777771 ] ]
null
[ [ 1317.2774658203125, -1.132411003112793, -2.022268056869507 ], [ -1.1324100494384766, 155.2418975830078, 1.3632739782333374 ], [ -2.022268056869507, 1.3632739782333374, 140.87318420410156 ] ]
true
null
null
328.664246
null
54.704733
56.027694
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:21:57
7115190168573105631045091991374354028955830672641173585339397863076538565830741377977920804680582714336854434090026247662368704212027139812715392505444219
PO_7115190168573105631045091
{"materials-project-id": "mp-10597", "temperature": 1260, "hash": "13286679212619921099003614589661135797502845301679723817575449411011993163331085690675936048892081785590016785954832167051919897906318395360960558655412066", "id": "MD_1328667921261992109900361"}
MD_1328667921261992109900361
null
[ "Ag_iter_all_Ag_iter0_1260_3_mp-10597_elastic_B222_dist03_1_3" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
1931063993297905947645621156300200912939572793726031660466706281658981770773585138666768860353977601396200329994203780876755880451300150122846432046422673
CO_1931063993297905947645621
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 8.321096420288086, 0, 0 ], [ 0, 8.321096420288086, 0 ], [ -2.4963290691375732, 0, 8.321096420288086 ] ]
[ [ 0.0005019999807700515, 2.0832159519195557, 2.0781209468841553 ], [ 0.005249000154435635, 2.0779240131378174, 6.2376708984375 ], [ -0.003965999931097031, 6.246051788330078, 2.082834005355835 ], [ 0.000371000001905486, 6.243745803833008, 6.239486217498779 ], [ 4.162283897399902, 2.078205108642578, 2.079190969467163 ], [ 4.164957046508789, 2.083998918533325, 6.235773086547852 ], [ 4.16233491897583, 6.242687225341797, 2.0807409286499023 ], [ 4.156895160675049, 6.238109111785889, 6.239494800567627 ], [ 8.317132949829102, 8.320211410522461, 0.0026539999525994062 ], [ -0.002609000075608492, 8.312278747558594, 4.161077976226807 ], [ -0.0013000000035390258, 4.158740043640137, 0.005274000111967325 ], [ 0.004251000005751848, 4.163075923919678, 4.160109043121338 ], [ 4.162325859069824, 8.318196296691895, 0.000678999989759177 ], [ 4.163262844085693, 8.319812774658203, 4.160356044769287 ], [ 4.163443088531494, 4.158459186553955, 0.0023560000117868185 ], [ 4.1578497886657715, 4.1672139167785645, 4.164562225341797 ], [ -0.41612398624420166, 2.0779950618743896, 8.316165924072266 ], [ 2.080099105834961, 2.0747170448303223, 4.164656162261963 ], [ 2.074557065963745, 6.238204002380371, 0.004261999856680632 ], [ 2.084963083267212, 6.235301971435547, 4.164247989654541 ], [ 6.235642910003662, 2.0785410404205322, 0.004236999899148941 ], [ 6.238668918609619, 2.083472967147827, 4.160398960113525 ], [ 6.240419864654541, 6.237105846405029, 0.0029200001154094934 ], [ 6.238164901733398, 6.2446818351745605, 4.157349109649658 ], [ 2.073622941970825, 0.004490000195801258, 2.077812910079956 ], [ 2.0827019214630127, 0.002988999942317605, 6.232816219329834 ], [ 2.082287073135376, 4.161941051483154, 2.0819358825683594 ], [ 2.082412004470825, 4.162014007568359, 6.237005233764648 ], [ 6.242132186889648, 0.0007570000016130507, 2.0820910930633545 ], [ 6.240190029144287, 0.0013010000111535192, 6.239163875579834 ], [ 6.2416582107543945, 4.159736156463623, 2.0820701122283936 ], [ 6.243539810180664, 4.162364959716797, 6.236734867095947 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
9080587493684314432163953472568515238823889372578384091261592661239295712165278156345491295498864089977163610979750052668214330418616484216544553599808199
1
VASP
DFT-PBE
null
[ [ 0.002277730032801628, -0.009577049873769283, 0.12805959582328796 ], [ 1.9743688106536865, 0.006847030017524958, -9.066916465759277 ], [ 0.019790349528193474, -0.027023330330848694, 0.1051073968410492 ], [ 1.9330849647521973, 0.017150109633803368, -8.783203125 ], [ -0.01993905007839203, 0.007441299967467785, 0.12336517125368118 ], [ 1.906044840812683, 0.01807975023984909, -8.618021965026855 ], [ -0.01624242030084133, -0.0008219199953600764, 0.10019318759441376 ], [ 1.9384762048721313, 0.02183092013001442, -8.9020414352417 ], [ -1.9360138177871704, -0.0050624702125787735, 8.84940242767334 ], [ 0.007569829933345318, 0.038020141422748566, -0.11372826248407364 ], [ -1.8947962522506714, -0.01453165989369154, 8.66599178314209 ], [ -0.01624304987490177, -0.007693539839237928, -0.11050944030284882 ], [ -1.9048889875411987, -0.030160870403051376, 8.7257719039917 ], [ -0.014931759797036648, 0.006683750078082085, -0.11764410883188248 ], [ -1.925942063331604, -0.008013510145246983, 8.82762336730957 ], [ 0.014717680402100086, -0.03237282857298851, -0.13832207024097443 ], [ -1.990546464920044, 0.00927415955811739, 9.075453758239746 ], [ 0.0030113300308585167, 0.020742619410157204, -0.14139379560947418 ], [ -1.9184117317199707, -0.019973570480942726, 8.788793563842773 ], [ -0.020840099081397057, 0.035605620592832565, -0.13851742446422577 ], [ -1.8973631858825684, -0.02165113016963005, 8.619577407836914 ], [ 0.018314899876713753, -0.0046119000762701035, -0.11196357011795044 ], [ -1.9167373180389404, 0.0020583299919962883, 8.912698745727539 ], [ 0.004630099982023239, -0.021398289129137993, -0.09065073728561401 ], [ 0.028464319184422493, -0.018208729103207588, 0.12250158935785294 ], [ 1.895024299621582, 0.01388460025191307, -8.706233978271484 ], [ -0.00013840000610798597, -0.014523870311677456, 0.10331383347511292 ], [ 1.8955780267715454, 0.0034430199302732944, -8.808530807495117 ], [ -0.004897039849311113, 0.007113149855285883, 0.10284099727869034 ], [ 1.9350385665893555, 0.00768965994939208, -8.855239868164062 ], [ -0.004537529777735472, 0.0024427499156445265, 0.11671218276023865 ], [ 1.9033911228179932, 0.0172099806368351, -8.668821334838867 ] ]
null
[ [ -0.9053760170936584, 0.052365001291036606, -30.639381408691406 ], [ 0.052365001291036606, -6.374856948852539, -0.32084301114082336 ], [ -30.639381408691406, -0.32084301114082336, 145.6007080078125 ] ]
true
null
null
-70.009064
null
4.565622
9.291191
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:46:24
12428866138178455077615452251488764585474918770166866493964068002211926322542970133866869449557424509261194038326050738338302365774071835075399340507505312
PO_1242886613817845507761545
{"materials-project-id": "mp-124", "temperature": 315, "hash": "1901264063649552057980032765360091244306129156863244765520539936315517545718139405924156609694941144556195633664429638527201258218040275372883302651202181", "id": "MD_1901264063649552057980032"}
MD_1901264063649552057980032
null
[ "Ag_iter_all_Ag_iter0_315_1_mp-124_elastic_B222_dist03_11_9" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
9045771727146930705336302768459762783224780467107758027328116920245458654570072679814932316631765407430401464957362778560574128898845171443276974122306324
CO_9045771727146930705336302
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 0, 10.228272438049316, 0 ], [ 5.9052958488464355, 0, 0 ], [ 0, 0, -6.717648983001709 ] ]
[ [ 0.0004670000053010881, 0.8328199982643127, -3.6945810317993164 ], [ 0.004637999925762415, 0.8393809795379639, -1.709144949913025 ], [ 2.945910930633545, 0.8363310098648071, -3.6878209114074707 ], [ 2.951514959335327, 0.846750020980835, -1.7036149501800537 ], [ 0.0027439999394118786, 5.937857151031494, -3.6940739154815674 ], [ 0.006504000164568424, 5.964139938354492, -1.7112209796905518 ], [ 2.9559710025787354, 5.945097923278809, -3.690532922744751 ], [ 2.948885917663574, 5.953907012939453, -1.7044939994812012 ], [ 1.471964955329895, 1.7121169567108154, -1.1714099645614624 ], [ 1.4721449613571167, 1.7143440246582031, -5.90424919128418 ], [ 4.429866790771484, 1.7075129747390747, -1.1687370538711548 ], [ 4.436233043670654, 1.733957052230835, -5.904562950134277 ], [ 1.4806369543075562, 6.827422142028809, -1.1748789548873901 ], [ 1.4807779788970947, 6.841549873352051, -5.905930995941162 ], [ 4.432954788208008, 6.825262069702148, -1.1726679801940918 ], [ 4.4242072105407715, 6.855112075805664, -5.900275230407715 ], [ 1.477342963218689, 3.3812339305877686, -3.700608015060425 ], [ 1.475000023841858, 3.3955140113830566, -1.7021689414978027 ], [ 4.420114040374756, 3.380666971206665, -3.6891250610351562 ], [ 4.434516906738281, 3.3907079696655273, -1.70163094997406 ], [ 1.4688040018081665, 8.495738983154297, -3.6905159950256348 ], [ 1.4737440347671509, 8.518375396728516, -1.7069480419158936 ], [ 4.429571151733398, 8.492362976074219, -3.6931869983673096 ], [ 4.425837993621826, 8.519025802612305, -1.712110996246338 ], [ 5.897364139556885, 4.279097080230713, -1.178475022315979 ], [ 0.0033770001027733088, 4.291360855102539, -5.912027835845947 ], [ 2.9566750526428223, 4.270039081573486, -1.1711870431900024 ], [ 2.9550070762634277, 4.288914203643799, -5.905160903930664 ], [ 5.904983997344971, 9.384611129760742, -1.1672919988632202 ], [ 5.902949810028076, 9.40272045135498, -5.902052879333496 ], [ 2.9526751041412354, 9.384571075439453, -1.1691410541534424 ], [ 2.9560530185699463, 9.403809547424316, -5.905171871185303 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
8179464754280345688006624860416299337240679298687591168271875641983180105113982508423587745534279871866061972212132491456336436635003352933175755383390126
1
VASP
DFT-PBE
null
[ [ -0.0706726536154747, -0.02163361944258213, -16.945289611816406 ], [ -0.4033887982368469, 1.4598703384399414, -12.139426231384277 ], [ -0.008643539622426033, -0.08706998825073242, -17.094223022460938 ], [ -0.11568751931190491, 1.3344165086746216, -11.643254280090332 ], [ -0.04053182154893875, -0.17487114667892456, -17.160280227661133 ], [ 0.03837418928742409, 1.8029060363769531, -11.89538860321045 ], [ 0.04974953830242157, -0.03623427823185921, -16.962675094604492 ], [ 0.5827900767326355, 1.6431431770324707, -11.732128143310547 ], [ 0.134261354804039, -1.4983859062194824, 11.942198753356934 ], [ 0.042314689606428146, 0.016094110906124115, 17.0140438079834 ], [ 0.3308869004249573, -2.175015449523926, 11.70781421661377 ], [ 0.009815709665417671, 0.156627357006073, 17.213481903076172 ], [ 0.08263163268566132, -0.8495563864707947, 11.950823783874512 ], [ -0.024061089381575584, 0.0765150934457779, 16.93757438659668 ], [ -0.2979400157928467, -1.387831211090088, 11.77195930480957 ], [ -0.0371222198009491, 0.13400186598300934, 16.63834571838379 ], [ -0.008804329670965672, -0.013900759629905224, -16.192344665527344 ], [ -0.18292030692100525, 2.2822132110595703, -11.92246150970459 ], [ -0.07693518698215485, 0.01889687031507492, -16.9003849029541 ], [ -0.3355211317539215, 1.350835919380188, -11.735163688659668 ], [ -0.0030617299489676952, -0.10281165689229965, -17.119421005249023 ], [ 0.13058757781982422, 1.4703724384307861, -11.681077003479004 ], [ 0.010684800334274769, -0.10189709067344666, -17.188766479492188 ], [ 0.1622953861951828, 1.1940686702728271, -11.652469635009766 ], [ 0.4788351058959961, -1.3697160482406616, 11.220088005065918 ], [ 0.0807788297533989, 0.02477502077817917, 17.124910354614258 ], [ 0.08999031037092209, -2.0823111534118652, 11.295639991760254 ], [ -0.013103020377457142, 0.08062256127595901, 17.09815788269043 ], [ -0.4250117540359497, -1.8541064262390137, 12.012434005737305 ], [ -0.007783269975334406, 0.06146885082125664, 17.12694549560547 ], [ -0.18238966166973114, -1.4513626098632812, 11.650142669677734 ], [ 0.009303850121796131, 0.09972424060106277, 17.26141929626465 ] ]
null
[ [ 665.3222045898438, 0.436926007270813, 0.6792399883270264 ], [ 0.436926007270813, 698.8819580078125, -1.8656400442123413 ], [ 0.6792410016059875, -1.8656400442123413, 719.5935668945312 ] ]
true
null
null
189.644943
null
14.4302
17.26171
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:37:32
3408386642423896751363028293075554251166673080752054716633407973772807258853847238558620261336382388609138637915263229827636614597796862276745962223515793
PO_3408386642423896751363028
{"materials-project-id": "mp-10597", "temperature": 315, "hash": "12125371373539392620484177675986181439536267581609580449775364043104365556564145989438289935191621476638138105568257359142784084669494018144587940715446536", "id": "MD_1212537137353939262048417"}
MD_1212537137353939262048417
null
[ "Ag_iter_all_Ag_iter0_315_3_mp-10597_elastic_B222_dist03_5_4" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
1715272123351739364972701939246271835722559582844129480051014435647522318727369719708141917366142236925601944805461339172439612190491818506380506893624537
CO_1715272123351739364972701
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag7
Ag
A
[ 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
7
[ [ 5.513999938964844, 0, 0 ], [ 0, 5.513999938964844, 0 ], [ 0, 0, 5.513999938964844 ] ]
[ [ 0.03622100129723549, 0.08476399630308151, 2.819169044494629 ], [ 0.04644700139760971, 2.758223056793213, 0.009260999970138073 ], [ 0.00901000015437603, 2.811876058578491, 2.8000330924987793 ], [ 2.7909739017486572, 0.07459700107574463, 0.07537999749183655 ], [ 2.7904059886932373, 0.0047889999113976955, 2.7681589126586914 ], [ 2.7810440063476562, 2.805643081665039, 0.017916999757289886 ], [ 2.7969601154327393, 2.8527679443359375, 2.7747559547424316 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
9365745374490421237720032906654787685835828837719445827841429907412319763255745706584589422586594453750679648315140716320616038246267789555009329576453498
1
VASP
DFT-PBE
null
[ [ -0.00658900011330843, -0.11378738284111023, 0.01808645948767662 ], [ -0.10005220770835876, -0.05616547912359238, 0.15592092275619507 ], [ 0.1402815729379654, 0.15738679468631744, -0.16249099373817444 ], [ -0.004162489902228117, -0.09819772094488144, -0.30372869968414307 ], [ 0.016461389139294624, 0.4338303208351135, 0.3215690553188324 ], [ 0.1112995594739914, 0.13377206027507782, -0.0147012397646904 ], [ -0.15672604739665985, -0.45727455615997314, -0.014121189713478088 ] ]
null
[ [ -2.2614939212799072, -0.010785999707877636, 0.01236599963158369 ], [ -0.010785999707877636, -1.9713259935379028, -0.04772400110960007 ], [ 0.01236599963158369, -0.04772400110960007, -2.137450933456421 ] ]
true
null
null
-15.901897
null
0.298987
0.540265
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:36:25
8599575571618186377179258447183520821450990263068616929929172837050638810005115286415309139993512959911145468596879770727150411804298392923776671382574784
PO_8599575571618186377179258
{"temperature": 315, "hash": "9448874345651185153904896602152043498408640619552965762906793411703841946627691234681604118158452857211706046710685768556528075034080088725605612963914522", "id": "MD_9448874345651185153904896"}
MD_9448874345651185153904896
null
[ "Ag_iter_all_Ag_iter0_315_5_sc_vacancies_Vac_0_1" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
243394048193076663746713696909283923062445069945608536147131773799063406834589830037337491797117438379451454538412487899780104939589980305679909856965705
CO_2433940481930766637467136
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag64
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
64
[ [ 6.9874677658081055, 0, 0 ], [ 0, 11.674210548400879, 0 ], [ 0, 0, 19.95984649658203 ] ]
[ [ 1.7526869773864746, 0.07581499963998795, 3.5333340167999268 ], [ 1.8539559841156006, 11.618132591247559, 13.566499710083008 ], [ 1.664415955543518, 4.6035051345825195, 3.668903112411499 ], [ 1.7239789962768555, 4.552073955535889, 13.636327743530273 ], [ 5.279676914215088, 11.627240180969238, 3.5728819370269775 ], [ 5.315147876739502, 0.0873199999332428, 13.548476219177246 ], [ 5.269637107849121, 4.531445026397705, 3.6249659061431885 ], [ 5.1501288414001465, 4.419384956359863, 13.629597663879395 ], [ 6.916375160217285, 11.65662670135498, 1.362099051475525 ], [ 6.925393104553223, 11.464096069335938, 11.376497268676758 ], [ 6.9695892333984375, 4.4477691650390625, 1.4167289733886719 ], [ 0.09727799892425537, 4.534479141235352, 11.361517906188965 ], [ 3.5514419078826904, 11.608365058898926, 1.3293360471725464 ], [ 3.560257911682129, 11.64176082611084, 11.361458778381348 ], [ 3.580946922302246, 4.441628932952881, 1.357583999633789 ], [ 3.422435998916626, 4.633339881896973, 11.440272331237793 ], [ 1.7571519613265991, 2.203557014465332, 8.407062530517578 ], [ 1.7329779863357544, 2.10644793510437, 18.664539337158203 ], [ 1.6356699466705322, 6.665798187255859, 8.615975379943848 ], [ 1.85822594165802, 6.590165138244629, 18.641193389892578 ], [ 5.138981819152832, 2.204464912414551, 8.6272611618042 ], [ 5.196266174316406, 2.3165950775146484, 18.572769165039062 ], [ 5.2447509765625, 6.651854038238525, 8.583515167236328 ], [ 5.1760358810424805, 6.814136028289795, 18.490169525146484 ], [ 6.82221794128418, 2.348031997680664, 6.312615871429443 ], [ 0.036952000111341476, 2.3175060749053955, 16.234636306762695 ], [ 0.04363600164651871, 6.766775131225586, 6.401947021484375 ], [ 0.04178300127387047, 6.762482166290283, 16.344554901123047 ], [ 3.5326969623565674, 2.2636499404907227, 6.3827080726623535 ], [ 3.4577600955963135, 2.2733659744262695, 16.37700843811035 ], [ 3.5032269954681396, 6.70333194732666, 6.4178972244262695 ], [ 3.526144027709961, 6.781585216522217, 16.32718276977539 ], [ 0.02101599983870983, 0.16130299866199493, 8.625123023986816 ], [ 6.941117763519287, 0.01940999925136566, 18.507877349853516 ], [ 6.941329002380371, 4.593564987182617, 8.74182415008545 ], [ 0.03398999944329262, 4.372619152069092, 18.613628387451172 ], [ 3.5159850120544434, 11.649489402770996, 8.640625 ], [ 3.536578893661499, 0.056759998202323914, 18.61985969543457 ], [ 3.627897024154663, 4.468092918395996, 8.610145568847656 ], [ 3.4370501041412354, 4.37490177154541, 18.541648864746094 ], [ 1.7180110216140747, 0.08187899738550186, 6.307665824890137 ], [ 1.781859040260315, 11.603760719299316, 16.26946258544922 ], [ 1.6179029941558838, 4.458579063415527, 6.4974141120910645 ], [ 1.775670051574707, 4.473679065704346, 16.316259384155273 ], [ 5.391088008880615, 0.01471100002527237, 6.388248920440674 ], [ 5.229384899139404, 0.053321000188589096, 16.49848747253418 ], [ 5.284803867340088, 4.526028156280518, 6.435589790344238 ], [ 5.167938232421875, 4.658076763153076, 16.364482879638672 ], [ 6.95870304107666, 2.2957870960235596, 3.6882569789886475 ], [ 6.9596381187438965, 2.1364099979400635, 13.499129295349121 ], [ 6.982525825500488, 6.675407886505127, 3.5646278858184814 ], [ 0.006409999914467335, 6.830780982971191, 13.532710075378418 ], [ 3.4953880310058594, 2.2000460624694824, 3.524035930633545 ], [ 3.4119739532470703, 2.2705860137939453, 13.58642578125 ], [ 3.4581871032714844, 6.781793117523193, 3.628572940826416 ], [ 3.522243022918701, 6.687560081481934, 13.561209678649902 ], [ 1.837926983833313, 2.366460084915161, 1.3531620502471924 ], [ 1.7456450462341309, 2.1682209968566895, 11.34038257598877 ], [ 1.7803419828414917, 6.73101806640625, 1.3243520259857178 ], [ 1.7561500072479248, 6.732234954833984, 11.405218124389648 ], [ 5.307807922363281, 2.1582560539245605, 1.4313600063323975 ], [ 5.134953022003174, 2.264370918273926, 11.387619018554688 ], [ 5.19254207611084, 6.694297790527344, 1.3143819570541382 ], [ 5.276562213897705, 6.645434856414795, 11.407766342163086 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
5525838852103764671597069107278617797164035732807747150211941028348992027108078506397308348712284471130402108132596361424474981440859222304881984652657239
1
VASP
DFT-PBE
null
[ [ -0.1438388079404831, -0.08174706995487213, -0.0665997862815857 ], [ -0.19414345920085907, 0.04932783916592598, -0.24578401446342468 ], [ 0.5569826364517212, -0.5566967129707336, 0.07280521839857101 ], [ -0.2748647928237915, -0.24177105724811554, 0.0019029099494218826 ], [ -0.0664520263671875, 0.13193805515766144, 0.22238849103450775 ], [ -0.5828542113304138, -0.38314223289489746, 0.538500964641571 ], [ -0.3726571798324585, -0.13971127569675446, 0.24465739727020264 ], [ 0.5416690707206726, 0.008638369850814342, -0.0646815299987793 ], [ 0.39327090978622437, -0.02515975944697857, -0.21401697397232056 ], [ 0.1558883637189865, 0.33753737807273865, -0.07569301128387451 ], [ -0.01857950910925865, 0.17530597746372223, -0.19480346143245697 ], [ -0.17279349267482758, -0.5012644529342651, 0.562280535697937 ], [ -0.07628321647644043, 0.16342288255691528, 0.35614630579948425 ], [ -0.0006495700217783451, -0.043063629418611526, 0.04190589860081673 ], [ 0.0032995399087667465, 0.1926106959581375, 0.09791214019060135 ], [ 0.04831530898809433, -0.7746426463127136, -0.45019158720970154 ], [ 0.0023547399323433638, 0.49587297439575195, 0.6156831979751587 ], [ -0.16384051740169525, 0.2013639211654663, -0.4404812157154083 ], [ 0.5559386014938354, 0.16939885914325714, 0.15579906105995178 ], [ -0.17994911968708038, 0.13314954936504364, -0.5276408195495605 ], [ 0.3653356730937958, 0.10689526796340942, 0.15425902605056763 ], [ 0.3296205997467041, -0.3028775751590729, 0.08964832127094269 ], [ -0.061307478696107864, 0.5911999940872192, 0.1841520071029663 ], [ 0.14086629450321198, -0.3371356427669525, 0.2299724966287613 ], [ 0.25582045316696167, -0.356164813041687, 0.45843538641929626 ], [ -0.14640656113624573, -0.1019601821899414, 0.2767969071865082 ], [ -0.13321323692798615, 0.04173358902335167, -0.36919718980789185 ], [ 0.16199463605880737, -0.11190301179885864, 0.07696946710348129 ], [ 0.2270171344280243, 0.03829791024327278, -0.6637561917304993 ], [ 0.04155163839459419, -0.10252682864665985, -0.18271112442016602 ], [ -0.24928945302963257, -0.12789985537528992, -0.07228875160217285 ], [ -0.4921504855155945, 0.21296541392803192, -0.1463482826948166 ], [ -0.011502999812364578, -0.33401811122894287, 0.15796774625778198 ], [ 0.24460363388061523, -0.048624321818351746, 0.3909129798412323 ], [ -0.1084299087524414, -0.9890127182006836, -0.30445051193237305 ], [ 0.028677089139819145, 0.3457186222076416, -0.14914123713970184 ], [ -0.1336115598678589, -0.025237899273633957, -0.36525121331214905 ], [ -0.12977123260498047, -0.19624026119709015, -0.21168513596057892 ], [ -0.6989943981170654, -0.003068439895287156, 0.3122512698173523 ], [ 0.02436196058988571, 0.14605577290058136, 0.2960343062877655 ], [ -0.09455996006727219, 0.14635668694972992, 0.11177311092615128 ], [ -0.02553715929389, 0.28644055128097534, 0.4135153293609619 ], [ 0.3801425099372864, 0.061267681419849396, -0.202678844332695 ], [ -0.10116343945264816, 0.3184853792190552, 0.17674434185028076 ], [ -0.2889527678489685, -0.073814257979393, -0.10507667809724808 ], [ -0.14615604281425476, 0.09178674221038818, -0.9244778156280518 ], [ -0.09444346278905869, 0.3054797053337097, -0.3902316689491272 ], [ 0.39629238843917847, -0.5445154905319214, 0.05979534983634949 ], [ 0.26082924008369446, -0.125430166721344, -0.5170234441757202 ], [ 0.5231742262840271, 0.6587509512901306, 0.05986598879098892 ], [ -0.16919197142124176, 0.5198493003845215, -0.00015341000107582659 ], [ -0.10012590140104294, -0.20896540582180023, 0.3663491904735565 ], [ 0.12202847748994827, 0.34811732172966003, 0.5258075594902039 ], [ -0.07271751016378403, -0.11292216926813126, 0.22395025193691254 ], [ 0.08176445215940475, -0.14354483783245087, -0.09889639168977737 ], [ 0.019895989447832108, 0.19913482666015625, 0.21984344720840454 ], [ -0.40842047333717346, -0.48759934306144714, 0.24244853854179382 ], [ -0.019762679934501648, 0.036928579211235046, -0.44877585768699646 ], [ 0.023127660155296326, -0.20782515406608582, 0.5033427476882935 ], [ -0.13090519607067108, 0.44790151715278625, -0.22715404629707336 ], [ -0.1388402283191681, 0.27794337272644043, -0.3447345793247223 ], [ 0.21828000247478485, 0.23405495285987854, -0.19103500247001648 ], [ 0.038614671677351, 0.020209379494190216, 0.09957446902990341 ], [ 0.06038853898644447, 0.19135455787181854, -0.3448859453201294 ] ]
null
[ [ -28.547563552856445, 0.7253569960594177, 1.20700204372406 ], [ 0.7253569960594177, -12.82341480255127, 0.5066570043563843 ], [ 1.207000970840454, 0.5066559910774231, 2.1246559619903564 ] ]
true
null
null
-149.473557
null
0.474111
1.040477
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:39:48
3996012006984687434905217437489202283721751128942432503417039736268328347071265589279373956779238128000173641712962664049502480180520942738097800202971958
PO_3996012006984687434905217
{"temperature": 315, "hash": "9448874345651185153904896602152043498408640619552965762906793411703841946627691234681604118158452857211706046710685768556528075034080088725605612963914522", "id": "MD_9448874345651185153904896"}
MD_9448874345651185153904896
null
[ "Ag_iter_all_Ag_iter0_315_4_eI8KAHKA9NeQjf48uVhI3OmTw2An_elastic_B222_dist03_2_1", "Ag_iter_all_Ag_iter0_315_4_eI8KAHKA9NeQjf48uVhI3OmTw2An_elastic_B222_dist03_2_20" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
4059921001667606604597609070549874709504791669600475816530941065740024048205872304906682934928358257415980891122946674288862045549922590362067461078079537
CO_4059921001667606604597609
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 8.321096420288086, 0, 0 ], [ 0, 8.321096420288086, 0 ], [ -2.4963290691375732, 0, 8.321096420288086 ] ]
[ [ 0.0012659999774768949, 2.0876739025115967, 2.074984073638916 ], [ 0.015166000463068485, 2.0743629932403564, 6.2239837646484375 ], [ -0.009964999742805958, 6.253961086273193, 2.0868279933929443 ], [ 0.0028250000905245543, 6.248208999633789, 6.228915214538574 ], [ 4.164894104003906, 2.0750699043273926, 2.07767391204834 ], [ 4.173511981964111, 2.0896799564361572, 6.2197699546813965 ], [ 4.165028095245361, 6.245518207550049, 2.0815489292144775 ], [ 4.153243064880371, 6.234014987945557, 6.228786945343018 ], [ 8.309219360351562, 8.318859100341797, 0.015313000418245792 ], [ -0.006562999915331602, 8.298933982849121, 4.16176700592041 ], [ -0.005117999855428934, 4.1559739112854, 0.021681999787688255 ], [ 0.010689999908208847, 4.166907787322998, 4.159329891204834 ], [ 4.163173198699951, 8.313753128051758, 0.010181000456213951 ], [ 4.167367935180664, 8.317872047424316, 4.159943103790283 ], [ 4.165958881378174, 4.155275821685791, 0.014533000066876411 ], [ 4.153771877288818, 4.177298069000244, 4.170513153076172 ], [ -0.4181930124759674, 2.074544906616211, 8.31758975982666 ], [ 2.0798370838165283, 2.066301107406616, 4.170743942260742 ], [ 2.0640010833740234, 6.234200954437256, 0.019286999478936195 ], [ 2.0920588970184326, 6.226962089538574, 4.169722080230713 ], [ 6.225930213928223, 2.075881004333496, 0.019009999930858612 ], [ 6.2354230880737305, 2.0883259773254395, 4.160058975219727 ], [ 6.237939834594727, 6.231462001800537, 0.016062000766396523 ], [ 6.23413610458374, 6.250517845153809, 4.152403831481934 ], [ 2.063554048538208, 0.011288000270724297, 2.074202060699463 ], [ 2.08823299407959, 0.007546000182628632, 6.212209224700928 ], [ 2.085344076156616, 4.164039134979248, 2.084562063217163 ], [ 2.087501049041748, 4.164244174957275, 6.222631931304932 ], [ 6.244114875793457, 0.001917000045068562, 2.084954023361206 ], [ 6.241124153137207, 0.003287999890744686, 6.2280120849609375 ], [ 6.242921829223633, 4.158505916595459, 2.084918975830078 ], [ 6.249523162841797, 4.165146827697754, 6.222127914428711 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
8168295292300880442314188293564555571415277010509057227747208356150933193815634006316503226812666329229026662423397268786643335715077805149437639812222162
1
VASP
DFT-PBE
null
[ [ 0.0008339899941347539, -0.02422318048775196, 0.16970065236091614 ], [ 1.846704125404358, 0.017284169793128967, -8.389495849609375 ], [ 0.0453609898686409, -0.06987419724464417, 0.1109439879655838 ], [ 1.758560061454773, 0.03474327176809311, -7.753792762756348 ], [ -0.05567402020096779, 0.01763235032558441, 0.15830790996551514 ], [ 1.6953611373901367, 0.03676785156130791, -7.393708229064941 ], [ -0.04578480124473572, -0.003064200049266219, 0.09974181652069092 ], [ 1.7775979042053223, 0.055996209383010864, -8.013970375061035 ], [ -1.765506386756897, -0.009885869920253754, 7.90009069442749 ], [ 0.02529801055788994, 0.09715034812688828, -0.13254503905773163 ], [ -1.6736741065979004, -0.029811309650540352, 7.500614166259766 ], [ -0.03653959929943085, -0.01951909065246582, -0.1253342479467392 ], [ -1.7009680271148682, -0.06699398159980774, 7.633823394775391 ], [ -0.03238103166222572, 0.017641210928559303, -0.14272338151931763 ], [ -1.747841715812683, -0.015519250184297562, 7.857231616973877 ], [ 0.045295000076293945, -0.08357858657836914, -0.19714269042015076 ], [ -1.889280080795288, 0.023284699767827988, 8.412596702575684 ], [ 0.013633220456540585, 0.05461594834923744, -0.20614902675151825 ], [ -1.721871018409729, -0.042244281619787216, 7.769097328186035 ], [ -0.05041195824742317, 0.09215229004621506, -0.1967097967863083 ], [ -1.673100233078003, -0.04591768980026245, 7.397641658782959 ], [ 0.05109183117747307, -0.011775529943406582, -0.12956175208091736 ], [ -1.7210456132888794, 0.0063245599158108234, 8.043777465820312 ], [ 0.015986990183591843, -0.05508289113640785, -0.07416301220655441 ], [ 0.06754987686872482, -0.04509083181619644, 0.15473414957523346 ], [ 1.6754764318466187, 0.023894039914011955, -7.581620216369629 ], [ -0.004443319980055094, -0.036943208426237106, 0.10732267051935196 ], [ 1.6699110269546509, 0.0017925900174304843, -7.805441379547119 ], [ -0.017713060602545738, 0.018490439280867577, 0.10648225247859955 ], [ 1.7636618614196777, 0.017287280410528183, -7.915225982666016 ], [ -0.01595138944685459, 0.0060890899039804935, 0.14165212213993073 ], [ 1.6957250833511353, 0.03848649933934212, -7.508138656616211 ] ]
null
[ [ -0.8523280024528503, 0.11359100043773651, -28.0885009765625 ], [ 0.11359100043773651, -5.9040679931640625, -0.7527710199356079 ], [ -28.0885009765625, -0.7527710199356079, 132.0787353515625 ] ]
true
null
null
-71.833412
null
4.074819
8.622164
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:37:32
4115568012142677726675581434839324060197118289304665305369354250689717002336509121329080541926856661284696750184289024780241129706574645658163086213938878
PO_4115568012142677726675581
{"materials-project-id": "mp-124", "temperature": 315, "hash": "1901264063649552057980032765360091244306129156863244765520539936315517545718139405924156609694941144556195633664429638527201258218040275372883302651202181", "id": "MD_1901264063649552057980032"}
MD_1901264063649552057980032
null
[ "Ag_iter_all_Ag_iter0_315_1_mp-124_elastic_B222_dist03_11_5" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
6260328016265377971963758367401570134613135585439219411321421253392733480484968107143687968204240211313556510798930233273273872323913040215472639883894571
CO_6260328016265377971963758
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 8.321096420288086, 0, 0 ], [ 0, 10.817424774169922, 0 ], [ 0, 0, 8.321096420288086 ] ]
[ [ 0.5703650116920471, 9.395528793334961, 1.0575549602508545 ], [ 5.545586109161377, 2.360429048538208, 3.4229650497436523 ], [ 2.129930019378662, 9.719289779663086, 3.642756938934326 ], [ 1.624392032623291, 6.088902950286865, 0.7770479917526245 ], [ 7.918041229248047, 0.45833200216293335, 4.359442234039307 ], [ 2.0572779178619385, 3.3183960914611816, 0.1739410012960434 ], [ 3.465243101119995, 7.9744791984558105, 1.1523749828338623 ], [ 4.017495155334473, 6.008997917175293, 6.954856872558594 ], [ 7.315363883972168, 8.704851150512695, 6.1772141456604 ], [ 0.3771199882030487, 0.6701930165290833, 7.286187171936035 ], [ 7.799267768859863, 4.658516883850098, 2.8590750694274902 ], [ 1.4575209617614746, 5.2305731773376465, 6.351451873779297 ], [ 5.289684772491455, 10.352096557617188, 3.5154778957366943 ], [ 5.308719158172607, 5.326923847198486, 4.43048095703125 ], [ 7.567572116851807, 2.957237958908081, 5.844429016113281 ], [ 2.526695966720581, 6.293371200561523, 3.8396430015563965 ], [ 3.139967918395996, 4.0261969566345215, 2.5975799560546875 ], [ 4.929976940155029, 2.0381290912628174, 0.5032879710197449 ], [ 7.039697170257568, 3.286252975463867, 0.2562060058116913 ], [ 3.11844801902771, 0.0492900013923645, 8.295187950134277 ], [ 6.022027015686035, 0.8478379845619202, 6.184267997741699 ], [ 4.671573162078857, 9.227400779724121, 6.05760383605957 ], [ 0.32066598534584045, 7.492992877960205, 2.7333009243011475 ], [ 5.191697120666504, 5.410040855407715, 1.396630048751831 ], [ 2.954622983932495, 0.7276610136032104, 5.792168140411377 ], [ 2.8659980297088623, 1.350064992904663, 2.899815082550049 ], [ 3.450584888458252, 3.3836069107055664, 5.862198829650879 ], [ 1.4467689990997314, 8.504191398620605, 6.931711196899414 ], [ 0.454928994178772, 1.654109001159668, 1.8146339654922485 ], [ 5.897700786590576, 7.913197040557861, 7.973527908325195 ], [ 1.228700041770935, 2.700176954269409, 4.6835408210754395 ], [ 7.112809181213379, 5.811024188995361, 7.310979843139648 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
7745690165161742119901059997960253008184471806903850247955968953149652058327470745955964731903816224497315821471652293592453282031003067256148914347819826
1
VASP
DFT-PBE
null
[ [ 0.3338715434074402, 1.0626720190048218, -0.5044446587562561 ], [ 0.2612733840942383, 0.37251460552215576, 0.028533300384879112 ], [ -0.1727188527584076, -0.7412309646606445, 0.06359942257404327 ], [ -0.305296391248703, -0.5172163844108582, -0.1893903613090515 ], [ 0.4295910894870758, -0.4619557559490204, -0.49902692437171936 ], [ -0.02941052056849003, -0.3262501657009125, -0.40877923369407654 ], [ 0.12168978899717331, 0.4452475309371948, 0.12610231339931488 ], [ 0.1716068536043167, 0.25665074586868286, 0.19987952709197998 ], [ 0.98479163646698, 1.0143423080444336, -2.0286614894866943 ], [ 0.08585818856954575, -0.05493076145648956, 0.10131032019853592 ], [ 0.007653329987078905, -0.17666861414909363, -0.003533409908413887 ], [ -0.6025527715682983, 0.10927289724349976, -0.10490064322948456 ], [ -0.34747713804244995, 0.09052933007478714, 0.09314005821943283 ], [ -0.0307550597935915, -0.32551461458206177, -0.06633143872022629 ], [ -3.191610336303711, 1.4689605236053467, 1.7902191877365112 ], [ 0.16152125597000122, 0.4340401291847229, 0.3320268988609314 ], [ 0.12159240245819092, -0.18641397356987, 0.1674356907606125 ], [ -1.6147171258926392, -0.5942558646202087, 0.2646518647670746 ], [ 1.6451505422592163, 0.8954658508300781, 0.055167339742183685 ], [ -0.3169025480747223, -0.5615242123603821, 0.8704028129577637 ], [ -1.0614045858383179, -0.255388081073761, 0.5477944016456604 ], [ -1.2277299165725708, 0.17216961085796356, -0.370356947183609 ], [ -0.3370874226093292, -0.5844114422798157, 0.9285651445388794 ], [ 0.3076329827308655, 0.1677696853876114, -0.20098727941513062 ], [ 0.042492251843214035, -0.4088861644268036, -0.8620193600654602 ], [ 0.9758274555206299, -0.21934717893600464, -0.2983749508857727 ], [ 1.2675048112869263, 0.5177481174468994, 0.19612279534339905 ], [ 1.3176701068878174, -0.1921195238828659, 0.07408338785171509 ], [ -0.5308809876441956, -0.11311353743076324, -0.05495208129286766 ], [ -1.6386221647262573, -0.04142861068248749, 2.7359161376953125 ], [ 2.5486791133880615, -0.1643127053976059, -2.4837684631347656 ], [ 0.6226465106010437, -1.0820692777633667, -0.49938613176345825 ] ]
null
[ [ -6.020967960357666, 3.6777830123901367, -6.281199932098389 ], [ 3.6777830123901367, -14.637971878051758, -2.1403419971466064 ], [ -6.281199932098389, -2.1403419971466064, -18.116748809814453 ] ]
true
null
null
-74.051506
null
1.133751
3.943236
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:23:24
9201650406408405274349689216053102474594589416869903070091025673850068653445287048388139862520982827490124374302422775291860139024351056432614046129151455
PO_9201650406408405274349689
{"materials-project-id": "mp-124", "temperature": 1260, "hash": "8328333280534599668480665244495013534205131916250553748395247603575458621133451557343901170867215808609131575955333758669127640608507517902470598063908496", "id": "MD_8328333280534599668480665"}
MD_8328333280534599668480665
null
[ "Ag_iter_all_Ag_iter2_1_mp-124_elastic_B222_dist03_2_1260_1" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
10808276267813569626646664584013198998524025646969250176980415911915855045779899641207673507848220166458544540832462812603364216744639286225308228224027563
CO_1080827626781356962664666
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag24
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
24
[ [ -5.89218807220459, 0, 0 ], [ 2.946094036102295, 5.102784156799316, 0 ], [ 2.94608998298645, -1.7009259462356567, -18.73208999633789 ] ]
[ [ -2.8690130710601807, 0.038913000375032425, -0.08768200129270554 ], [ 1.5540319681167603, 4.286125183105469, -7.2900800704956055 ], [ -1.4002740383148193, 2.5925099849700928, -0.08313699811697006 ], [ 0.07628100365400314, 1.7398179769515991, -7.288330078125 ], [ -5.81391716003418, 0.03407999873161316, -0.08664999902248383 ], [ -1.3928719758987427, 4.291983127593994, -7.291910171508789 ], [ -4.340820789337158, 2.5892651081085205, -0.08515500277280807 ], [ -2.8736939430236816, 1.7343820333480835, -7.2883219718933105 ], [ 0.05939200147986412, 1.667646050453186, -2.4677391052246094 ], [ 1.5330660343170166, 0.809535026550293, -9.67127513885498 ], [ 1.5350040197372437, 4.21815299987793, -2.4652130603790283 ], [ 3.0127289295196533, 3.3718669414520264, -9.672209739685059 ], [ -2.881165027618408, 1.6657040119171143, -2.469644069671631 ], [ -1.4078940153121948, 0.8167999982833862, -9.671971321105957 ], [ -1.4070450067520142, 4.217883110046387, -2.4680280685424805 ], [ 0.05993400141596794, 3.37585711479187, -9.667915344238281 ], [ 0.1074099987745285, -0.0014799999771639705, -4.867280960083008 ], [ 1.5796799659729004, -0.8551089763641357, -12.059996604919434 ], [ 1.5750110149383545, 2.5495851039886475, -4.85841703414917 ], [ 3.05741810798645, 1.6963189840316772, -12.06039047241211 ], [ -2.843611001968384, -0.0009529999806545675, -4.8584418296813965 ], [ -1.3683209419250488, -0.8466659784317017, -12.064102172851562 ], [ -1.3659579753875732, 2.5485260486602783, -4.85971212387085 ], [ 0.10424099862575531, 1.7053639888763428, -12.06704330444336 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
11387488560035387637729662166061817241626744146635546405551021029705458198928411095710549774271914800374946470050695693722630413589353665230293355677741427
1
VASP
DFT-PBE
null
[ [ -0.0028305898886173964, -0.0383722297847271, -0.028846509754657745 ], [ -0.0014452999457716942, -0.039240870624780655, 0.1125614270567894 ], [ 0.015251570381224155, -0.05274666100740433, -0.04211699962615967 ], [ -0.002424719976261258, -0.05626561865210533, 0.09602183848619461 ], [ -0.010837430134415627, -0.013377790339291096, -0.037090450525283813 ], [ -0.0044140899553895, -0.07501383870840073, 0.12920457124710083 ], [ -0.020345890894532204, -0.044014789164066315, -0.03887563943862915 ], [ 0.031240280717611313, -0.03792506083846092, 0.0995316207408905 ], [ 0.03905211016535759, 0.036700960248708725, -0.02077689953148365 ], [ 0.028183890506625175, 0.11489845812320709, -0.029658710584044456 ], [ 0.037625741213560104, 0.04727159067988396, -0.04407833144068718 ], [ -0.009583430364727974, 0.01261311024427414, -0.013386550359427929 ], [ 0.007427929900586605, 0.06238589063286781, -0.020264089107513428 ], [ 0.01662006974220276, 0.06413712352514267, -0.00503187021240592 ], [ 0.0005243699997663498, 0.05681193992495537, -0.032946329563856125 ], [ 0.05704415962100029, 0.00729489978402853, -0.030241889879107475 ], [ -0.04109380021691322, -0.007764129899442196, -0.06328269839286804 ], [ -0.027326680719852448, 0.0057543301954865456, 0.049748461693525314 ], [ -0.0118408203125, 0.011062909848988056, -0.09171812236309052 ], [ -0.050766460597515106, 0.002604610053822398, 0.06421434134244919 ], [ -0.009328880347311497, -0.002588310046121478, -0.10256726294755936 ], [ -0.004124930128455162, -0.03673363849520683, 0.06963568925857544 ], [ -0.04593814164400101, 0.0070924400351941586, -0.10164125263690948 ], [ 0.008916339837014675, -0.025823630392551422, 0.08363568782806396 ] ]
null
[ [ -5.994911193847656, -0.29579201340675354, 0.12431599944829941 ], [ -0.29579201340675354, -5.346157073974609, -0.28029999136924744 ], [ 0.12431599944829941, -0.28029999136924744, -4.835062026977539 ] ]
true
null
null
-62.283646
null
0.08079
0.149467
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:25:05
9284667187351922428738551649035151941860126890602040282181744653618266540337608351496754033831713359726095441512816548242110095173130900004441748398168578
PO_9284667187351922428738551
{"materials-project-id": "mp-989737", "temperature": 315, "hash": "1303153961966051304389306745161979687820769317562912431376859268627918911483247706423830849865130180564570440011238910665293369422487025390606993778282662", "id": "MD_1303153961966051304389306"}
MD_1303153961966051304389306
null
[ "Ag_iter_all_Ag_iter0_315_0_mp-989737_elastic_B222_dist03_4_9" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
6744415522630285062089005074729177810953963621320141505329004960550252126686916745698558215432723105116016009144089319832744870657452285342205916508534804
CO_6744415522630285062089005
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag7
Ag
A
[ 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
7
[ [ 5.513999938964844, 0, 0 ], [ 0, 5.513999938964844, 0 ], [ 0, 0, 5.513999938964844 ] ]
[ [ 0.023310000076889992, 0.10433100163936615, 2.773024082183838 ], [ 0.11254700273275375, 2.6623449325561523, 0.02748499996960163 ], [ 5.428586006164551, 2.8998160362243652, 2.8400590419769287 ], [ 2.75785493850708, 0.09353700280189514, 0.08922500163316727 ], [ 2.8038699626922607, 5.475080966949463, 2.7745959758758545 ], [ 2.847938060760498, 2.8599650859832764, 5.493492126464844 ], [ 2.7909560203552246, 2.811584949493408, 2.7807929515838623 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
3182576036463148420817720827281761820616833937564184455739089557788684892384832756702781053533372172356940344654501995144529217176806112769556987814326771
1
VASP
DFT-PBE
null
[ [ 0.15831224620342255, 0.2898578345775604, -0.03318053111433983 ], [ -0.012404460459947586, -0.15034425258636475, 0.2764272391796112 ], [ 0.5276123881340027, -0.10456196218729019, -0.21165598928928375 ], [ -0.06232253089547157, 0.14096564054489136, -0.3064427077770233 ], [ -0.08389876782894135, 0.3716863691806793, 0.37040984630584717 ], [ 0.15955543518066406, 0.01698748953640461, 0.16971147060394287 ], [ -0.6868240237236023, -0.5640458464622498, -0.26439541578292847 ] ]
null
[ [ -2.0053000450134277, 0.11764299869537354, 0.11753299832344055 ], [ 0.11764299869537354, -2.0034830570220947, -0.11244100332260132 ], [ 0.11753299832344055, -0.11244100332260132, -2.3237340450286865 ] ]
true
null
null
-15.891037
null
0.465727
0.927243
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:27:29
1444491241528095185514449525047625404707531075450854705357675926365541250553676380535844896895289829128812950758076015151247733705173622107907825535389503
PO_1444491241528095185514449
{"temperature": 315, "hash": "9448874345651185153904896602152043498408640619552965762906793411703841946627691234681604118158452857211706046710685768556528075034080088725605612963914522", "id": "MD_9448874345651185153904896"}
MD_9448874345651185153904896
null
[ "Ag_iter_all_Ag_iter0_315_5_sc_vacancies_Vac_0_5" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
1149049758905387218203904211170614660972131367990250290588653593228133426877233625082346476883288154145458547140100285356557262286020875755538657518089989
CO_1149049758905387218203904
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 5.824767112731934, 0, 0 ], [ 0, 8.321096420288086, 0 ], [ 0, 0, 8.321096420288086 ] ]
[ [ 0.07628999650478363, 2.0894200801849365, 2.0740458965301514 ], [ 0.08933000266551971, 2.073599100112915, 6.241261005401611 ], [ 0.06287600100040436, 6.256374835968018, 2.086911916732788 ], [ 0.07162699848413467, 6.250376224517822, 6.245759963989258 ], [ 4.065218925476074, 2.0729610919952393, 2.0767669677734375 ], [ 4.072641849517822, 2.0931639671325684, 6.23460578918457 ], [ 4.063677787780762, 6.246597766876221, 2.081355094909668 ], [ 4.04744815826416, 6.231371879577637, 6.247203826904297 ], [ 0.06543999910354614, 8.31738567352295, 8.320330619812012 ], [ 0.06733600050210953, 8.296100616455078, 4.163047790527344 ], [ 0.0737600028514862, 4.15430212020874, 0.006370999850332737 ], [ 0.08581899851560593, 4.168862819671631, 4.159294128417969 ], [ 4.065979957580566, 8.311290740966797, 8.312482833862305 ], [ 4.066955089569092, 8.317745208740234, 4.159930229187012 ], [ 4.07026481628418, 4.153690814971924, 8.317925453186035 ], [ 4.054040908813477, 4.182711124420166, 4.1742448806762695 ], [ 2.1808700561523438, 2.072767972946167, 8.293375968933105 ], [ 2.1793270111083984, 2.061147928237915, 4.174519062042236 ], [ 2.166282892227173, 6.232370853424072, 0.00356299988925457 ], [ 2.1931910514831543, 6.22190523147583, 4.17343807220459 ], [ 0.3289310038089752, 2.0745880603790283, 0.0034990001004189253 ], [ 0.334757000207901, 2.089132070541382, 4.159204006195068 ], [ 0.3410769999027252, 6.229186058044434, 8.32098388671875 ], [ 0.3364019989967346, 6.251567840576172, 4.15150785446167 ], [ 2.1619300842285156, 0.01513299997895956, 2.071593999862671 ], [ 2.1852200031280518, 0.00990699976682663, 6.224527835845947 ], [ 2.1868538856506348, 4.165272235870361, 2.0855469703674316 ], [ 2.185492992401123, 4.165256977081299, 6.239026069641113 ], [ 0.3437170088291168, 0.003621000098064542, 2.0859038829803467 ], [ 0.3389120101928711, 0.003728999989107251, 6.246045112609863 ], [ 0.34523800015449524, 4.159759044647217, 2.0856220722198486 ], [ 0.3481050133705139, 4.166238784790039, 6.238736152648926 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
13377683087335079381306304453999570108064447792144279681650392921700150313385823640339378721296479269734441139975415353732684160827858617361071011034616780
1
VASP
DFT-PBE
null
[ [ 20.283950805664062, -0.3242689371109009, 0.5677077770233154 ], [ 20.171585083007812, 0.7040797472000122, 0.0562058687210083 ], [ 20.90699577331543, -0.9802089929580688, -0.9426040649414062 ], [ 19.258441925048828, -0.1447671353816986, -0.7577095627784729 ], [ -27.443939208984375, -0.20040394365787506, 0.08057548850774765 ], [ -26.920305252075195, 0.25259530544281006, -0.11204297095537186 ], [ -28.326648712158203, -0.1429194062948227, -0.14425192773342133 ], [ -26.221994400024414, -0.19077065587043762, 0.07012815773487091 ], [ 21.0499324798584, -0.46509113907814026, 0.6307379007339478 ], [ 20.92694664001465, 2.4473650455474854, 0.3701094686985016 ], [ 20.828632354736328, -0.19819019734859467, -0.24688173830509186 ], [ 18.864728927612305, -0.043419379740953445, 0.1167147234082222 ], [ -28.31418228149414, -0.10170341283082962, -0.08597390353679657 ], [ -28.198490142822266, 0.3571275472640991, -0.08425912261009216 ], [ -27.998144149780273, 0.02405042015016079, -0.09883250296115875 ], [ -25.66611671447754, -0.002498930087313056, 0.11088097095489502 ], [ 26.153207778930664, 0.012531950138509274, -0.31454896926879883 ], [ 26.67957305908203, -0.3014066815376282, 0.10570456832647324 ], [ 28.21860122680664, 0.0906824991106987, 0.08189685642719269 ], [ 25.611291885375977, -0.24133755266666412, 0.20633533596992493 ], [ -19.180784225463867, -0.013782789930701256, -0.03510018065571785 ], [ -20.035919189453125, -1.0124754905700684, -0.45209476351737976 ], [ -20.943384170532227, 0.34532785415649414, 0.4658506214618683 ], [ -18.410757064819336, -1.2678536176681519, 0.8720937371253967 ], [ 28.794660568237305, 0.11248155683279037, -0.19455327093601227 ], [ 26.54036521911621, 0.008615169674158096, -0.23362195491790771 ], [ 26.889623641967773, 0.013684770092368126, -0.0433448888361454 ], [ 27.10281753540039, -0.08125711977481842, 0.06741570681333542 ], [ -21.325544357299805, 0.6925995945930481, -0.15693211555480957 ], [ -19.333877563476562, -0.2508673667907715, -0.05151055008172989 ], [ -19.716983795166016, 1.084212064743042, -0.24342961609363556 ], [ -20.229389190673828, -0.18072457611560822, 0.39638516306877136 ] ]
null
[ [ 865.4655151367188, -1.2887619733810425, -0.2026280015707016 ], [ -1.2887619733810425, 449.8454284667969, -0.011919000186026096 ], [ -0.2026280015707016, -0.011919000186026096, 449.4856262207031 ] ]
true
null
null
112.970428
null
23.655035
28.795538
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:33:29
8096956286393946268927732428563210346973827540705053742209976316195484072784739556918278456545226018723586484239928809333242563958057938771190512515138909
PO_8096956286393946268927732
{"materials-project-id": "mp-124", "temperature": 1260, "hash": "8328333280534599668480665244495013534205131916250553748395247603575458621133451557343901170867215808609131575955333758669127640608507517902470598063908496", "id": "MD_8328333280534599668480665"}
MD_8328333280534599668480665
null
[ "Ag_iter_all_Ag_iter0_1260_1_mp-124_elastic_B222_dist03_1_6" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
5174564457251442397622879793346464327571008546556353302408068057927538745132404438197643949596169148690359810013098077475041739021635893885774311507382847
CO_5174564457251442397622879
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 0, 10.228272438049316, 0 ], [ 5.9052958488464355, 0, 0 ], [ 2.878993034362793, 0, -9.596641540527344 ] ]
[ [ 5.9110307693481445, 0.8637170195579529, -3.6128509044647217 ], [ 5.96054220199585, 0.7990049719810486, -8.383602142333984 ], [ 2.904263973236084, 0.891435980796814, -3.555393934249878 ], [ 2.9487290382385254, 0.8636490106582642, -8.361315727233887 ], [ 5.926624774932861, 5.916449069976807, -3.6003379821777344 ], [ 5.950055122375488, 5.987748146057129, -8.406682968139648 ], [ 2.9745230674743652, 5.964652061462402, -3.581048011779785 ], [ 2.899622917175293, 5.908792018890381, -8.361303329467773 ], [ 1.4365170001983643, 1.7187420129776, -1.219141960144043 ], [ 7.350002765655518, 1.6213690042495728, -6.003357887268066 ], [ 4.421764850616455, 1.7070790529251099, -1.1871720552444458 ], [ 4.480810165405273, 1.7601120471954346, -6.01502799987793 ], [ 1.506935954093933, 6.807806015014648, -1.243124008178711 ], [ 7.414670944213867, 6.8278489112854, -6.01217794418335 ], [ 4.473300933837891, 6.81810188293457, -1.222823977470398 ], [ 4.396201133728027, 6.924800872802734, -5.961184978485107 ], [ 1.4837720394134521, 3.3574130535125732, -3.6861250400543213 ], [ 7.379579067230225, 3.317004919052124, -8.33387565612793 ], [ 4.367737770080566, 3.3530750274658203, -3.5738089084625244 ], [ 4.486161231994629, 3.317656993865967, -8.339235305786133 ], [ 1.4216669797897339, 8.478102684020996, -3.574096918106079 ], [ 7.3551530838012695, 8.5381441116333, -8.38582706451416 ], [ 4.432437896728516, 8.454087257385254, -3.5898609161376953 ], [ 4.396142959594727, 8.546098709106445, -8.423198699951172 ], [ 5.82440185546875, 4.340754985809326, -1.2425789833068848 ], [ 5.926384925842285, 4.323038101196289, -6.068606853485107 ], [ 2.9769320487976074, 4.303027153015137, -1.1921770572662354 ], [ 2.970383882522583, 4.304035186767578, -6.0174150466918945 ], [ 5.921440124511719, 9.409619331359863, -1.1904510259628296 ], [ 5.888943195343018, 9.415970802307129, -5.99100923538208 ], [ 2.9631309509277344, 9.390299797058105, -1.1908639669418335 ], [ 2.977241039276123, 9.422675132751465, -6.020516872406006 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
10124687572050988328313669717453692021962682156134609848993486292926198605742181460464522561428520977890270076348092732059111894309082935325899955691993751
1
VASP
DFT-PBE
null
[ [ -0.21379265189170837, -0.16986292600631714, 0.09974192082881927 ], [ -0.30590876936912537, 0.055556770414114, -0.15372037887573242 ], [ 0.2113630771636963, -0.3897554576396942, -0.1796051263809204 ], [ 0.14479267597198486, -0.1017628088593483, -0.18210451304912567 ], [ -0.019550349563360214, -0.02282904088497162, -0.2293456792831421 ], [ -0.35486462712287903, -0.03803794085979462, -0.027504850178956985 ], [ -0.06343191117048264, -0.1459393948316574, -0.13155631721019745 ], [ 0.3397328555583954, 0.10580442100763321, -0.23318305611610413 ], [ 0.10315930098295212, 0.18180598318576813, 0.1660235971212387 ], [ 0.25663796067237854, 0.3425438106060028, 0.10053040832281113 ], [ 0.01173476967960596, 0.057915251702070236, 0.01459685992449522 ], [ -0.24356171488761902, -0.11780285835266113, 0.24244439601898193 ], [ -0.029471179470419884, 0.07273510843515396, 0.31260576844215393 ], [ -0.17828495800495148, 0.14105263352394104, 0.14601734280586243 ], [ -0.05706071853637695, 0.24388287961483002, 0.15525826811790466 ], [ 0.21055598556995392, -0.31624650955200195, -0.24390721321105957 ], [ -0.1796613335609436, 0.2794397473335266, 0.19870246946811676 ], [ 0.11396121978759766, 0.2686242461204529, -0.274990439414978 ], [ 0.2391350269317627, 0.19878548383712769, -0.1680862009525299 ], [ -0.19740164279937744, 0.34003639221191406, -0.4410845935344696 ], [ 0.21251733601093292, 0.17963907122612, -0.1644860953092575 ], [ 0.08795291185379028, -0.14120693504810333, -0.052713241428136826 ], [ -0.10483390092849731, 0.37978821992874146, 0.06535913795232773 ], [ 0.008811930194497108, -0.2094210684299469, 0.03599812835454941 ], [ 0.4174412786960602, -0.41123583912849426, 0.23224152624607086 ], [ -0.07110560685396194, -0.01662874035537243, 0.3241943120956421 ], [ -0.2860574722290039, -0.20402394235134125, 0.07672152668237686 ], [ 0.04854393005371094, -0.13313524425029755, 0.14487750828266144 ], [ -0.056985899806022644, -0.06938544660806656, -0.028477659448981285 ], [ 0.028729749843478203, -0.23855538666248322, 0.058093369007110596 ], [ 0.02845079079270363, -0.06441822648048401, -0.10114019364118576 ], [ -0.10119667649269104, -0.05704979971051216, 0.23781760036945343 ] ]
null
[ [ -3.823529005050659, 0.09408800303936005, -0.000838999985717237 ], [ 0.09408800303936005, -5.56060791015625, -0.2886059880256653 ], [ -0.000838999985717237, -0.2886059880256653, -1.9613380432128906 ] ]
true
null
null
-86.507149
null
0.317404
0.630324
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:54:36
8499084667320655680678185490571274795330281599606081974144425956350949606949239366792111773667210324284971531177640787885932055580202518662199346331489296
PO_8499084667320655680678185
{"materials-project-id": "mp-10597", "temperature": 1260, "hash": "13286679212619921099003614589661135797502845301679723817575449411011993163331085690675936048892081785590016785954832167051919897906318395360960558655412066", "id": "MD_1328667921261992109900361"}
MD_1328667921261992109900361
null
[ "Ag_iter_all_Ag_iter0_1260_3_mp-10597_elastic_B222_dist03_11_12" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
11620737738903221842842583382375263934034450425916242407774115808050110314940544090148846859798907838034584343682377001424459038517194832807834604464253003
CO_1162073773890322184284258
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 7.1597900390625, 0, 0 ], [ 0, 5.9052958488464355, 0 ], [ 0, 0, 9.596641540527344 ] ]
[ [ 6.961483955383301, 5.868988037109375, 2.4021999835968018 ], [ 7.020851135253906, 0.021263999864459038, 7.203713893890381 ], [ 6.76353120803833, 2.9011270999908447, 2.3510589599609375 ], [ 6.856601238250732, 2.8555378913879395, 7.127266883850098 ], [ 7.044936180114746, 0.028584999963641167, 4.838623046875 ], [ 7.061470031738281, 0.1096310019493103, 0.006175000220537186 ], [ 6.864442825317383, 2.9539120197296143, 4.727989196777344 ], [ 6.749557018280029, 3.0206069946289062, 9.559757232666016 ], [ 1.5411969423294067, 1.5846420526504517, 1.2267760038375854 ], [ 1.583277940750122, 1.5777939558029175, 6.002078056335449 ], [ 1.4541959762573242, 4.3040971755981445, 1.202407956123352 ], [ 1.5880680084228516, 4.36568021774292, 6.010982036590576 ], [ 5.130887985229492, 1.2746829986572266, 1.1703599691390991 ], [ 5.118143081665039, 1.4090529680252075, 5.986894130706787 ], [ 5.120309829711914, 4.520963191986084, 1.1625629663467407 ], [ 5.141736030578613, 4.505846977233887, 6.071681976318359 ], [ 5.123787879943848, 1.3645230531692505, 3.5511069297790527 ], [ 5.09449577331543, 1.3854470252990723, 8.39798641204834 ], [ 5.072964191436768, 4.456978797912598, 3.6286981105804443 ], [ 5.119059085845947, 4.5715742111206055, 8.415962219238281 ], [ 1.5109009742736816, 1.555495023727417, 3.6166470050811768 ], [ 1.4903550148010254, 1.6800620555877686, 8.397706031799316 ], [ 1.4876799583435059, 4.411987781524658, 3.57260799407959 ], [ 1.5163140296936035, 4.300403118133545, 8.403559684753418 ], [ 3.1243369579315186, 5.858590126037598, 9.547959327697754 ], [ 3.319591999053955, 5.904763221740723, 4.797458171844482 ], [ 3.4744250774383545, 2.904550075531006, 0.052671998739242554 ], [ 3.3814051151275635, 3.0322279930114746, 4.826885223388672 ], [ 3.1861419677734375, 5.8517937660217285, 2.393908977508545 ], [ 3.220442056655884, 0.03237900137901306, 7.196255207061768 ], [ 3.4719018936157227, 2.9440200328826904, 2.4627599716186523 ], [ 3.4186370372772217, 2.927527904510498, 7.233492851257324 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
3171756609934539438419928568933962537327760990691650544002833132397683486175765563214903033784966964319864375044360416348150387309201060474738860787871511
1
VASP
DFT-PBE
null
[ [ -0.04209965094923973, 0.07519695907831192, 0.49456989765167236 ], [ -0.005437039770185947, -0.30817627906799316, 0.5328112244606018 ], [ 0.15077054500579834, 0.18733422458171844, 0.0686086118221283 ], [ -0.9555811882019043, 1.37436044216156, 0.5115501880645752 ], [ -1.2652099132537842, -0.3372671604156494, -0.7806035876274109 ], [ -0.22523394227027893, -0.9620377421379089, -0.43474718928337097 ], [ -0.5228126645088196, 0.40095090866088867, 0.9419169425964355 ], [ 0.10019821673631668, -0.7956030964851379, -0.37500542402267456 ], [ 0.34365391731262207, 0.41370251774787903, -0.15211200714111328 ], [ 0.284167617559433, -0.2087472379207611, -0.33440887928009033 ], [ 0.8994914889335632, -0.499053418636322, -0.2820117175579071 ], [ -0.7382142543792725, -0.07427331805229187, -0.37229105830192566 ], [ -1.0133745670318604, 0.35028722882270813, 0.15899118781089783 ], [ -0.07242763787508011, -0.0354098416864872, -0.6671428084373474 ], [ -0.4641571640968323, 0.5328662991523743, 1.7238517999649048 ], [ 0.42180222272872925, -0.03300606086850166, -1.4620280265808105 ], [ -0.20160631835460663, -0.2210015207529068, 1.3813318014144897 ], [ 0.31084877252578735, -0.34381088614463806, -0.4813380241394043 ], [ 1.5155302286148071, 1.0610573291778564, -0.2638683617115021 ], [ -0.029848959296941757, 0.09257665276527405, -0.4433758854866028 ], [ 0.9159376621246338, 0.15517306327819824, -0.522868275642395 ], [ 1.0530561208724976, -0.8308368921279907, 0.7434238791465759 ], [ 0.6035128831863403, -1.07212495803833, 0.9613164067268372 ], [ -0.1126229465007782, 0.18478868901729584, -0.28186455368995667 ], [ 0.5232924222946167, 0.4899657368659973, 1.4335638284683228 ], [ -0.7666860818862915, 0.259747177362442, -0.12368930876255035 ], [ -0.723780632019043, 0.4948161840438843, -0.04930872842669487 ], [ 0.15864801406860352, -0.9299566745758057, 0.23484337329864502 ], [ 0.5978861451148987, 0.36832141876220703, -0.6776001453399658 ], [ 0.07635600864887238, -0.06293457001447678, -0.20472611486911774 ], [ -1.1983261108398438, -0.3114437162876129, -1.3774269819259644 ], [ 0.38172656297683716, 0.584682285785675, 0.1001080796122551 ] ]
null
[ [ 195.28871154785156, 0.29611700773239136, -0.4901919960975647 ], [ 0.29611700773239136, 166.5455322265625, -0.06632400304079056 ], [ -0.4901919960975647, -0.06632299721240997, 336.1441650390625 ] ]
true
null
null
-48.491917
null
1.024767
1.86877
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:14:46
8571893571833236941138504140353679244297136644107834093385949289259139063654895033191058339482103099745036959286438359436657352228283687693038152242976379
PO_8571893571833236941138504
{"materials-project-id": "mp-10597", "temperature": 315, "hash": "12125371373539392620484177675986181439536267581609580449775364043104365556564145989438289935191621476638138105568257359142784084669494018144587940715446536", "id": "MD_1212537137353939262048417"}
MD_1212537137353939262048417
null
[ "Ag_iter_all_Ag_iter2_3_mp-10597_elastic_B222_dist03_3_315_8" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
10121506247523006055673734589460378436243303144947037314088061824036000937454075164982736400942203354308182890078456548957823506647448048707032316306615929
CO_1012150624752300605567373
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag33
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
33
[ [ 8.4931640625, 0, 0 ], [ 0, 8.4931640625, 0 ], [ 0, 0, 8.4931640625 ] ]
[ [ 8.279616355895996, 1.1268110275268555, 1.2493400573730469 ], [ 3.008064031600952, 2.7620151042938232, 7.4857001304626465 ], [ 8.155752182006836, 3.191437005996704, 3.875976085662842 ], [ 4.249362945556641, 6.740330219268799, 2.038135051727295 ], [ 4.163636207580566, 0.2692739963531494, 0.352946013212204 ], [ 5.783535003662109, 2.7134389877319336, 7.957973003387451 ], [ 2.3103930950164795, 1.7949589490890503, 1.6021440029144287 ], [ 7.034276008605957, 7.404240131378174, 1.541787028312683 ], [ 7.063704967498779, 4.045003890991211, 1.3799279928207397 ], [ 2.7817869186401367, 6.220476150512695, 7.769221782684326 ], [ 8.328635215759277, 5.873252868652344, 3.793703079223633 ], [ 1.3503220081329346, 4.5476460456848145, 1.3916079998016357 ], [ 5.7069830894470215, 6.229026794433594, 7.949789047241211 ], [ 8.390510559082031, 5.678778171539307, 8.049745559692383 ], [ 4.12802791595459, 4.186001777648926, 1.1152399778366089 ], [ 5.589842796325684, 2.2213029861450195, 2.311160087585449 ], [ 7.138662815093994, 0.46424099802970886, 3.6488471031188965 ], [ 1.3338149785995483, 1.21527099609375, 5.225494861602783 ], [ 0.28550198674201965, 3.0121679306030273, 7.571054935455322 ], [ 3.712886095046997, 8.448328971862793, 6.106939792633057 ], [ 3.798114061355591, 0.5365449786186218, 3.554265022277832 ], [ 5.539912223815918, 2.298743963241577, 5.250240802764893 ], [ 4.1959028244018555, 4.449213027954102, 6.078810214996338 ], [ 7.225015163421631, 0.5540339946746826, 6.813476085662842 ], [ 5.6087260246276855, 4.857923984527588, 3.5662119388580322 ], [ 2.7052249908447266, 6.225129127502441, 4.179309844970703 ], [ 1.6091359853744507, 0.2460079938173294, 7.9532928466796875 ], [ 1.3312890529632568, 4.514383792877197, 5.684730052947998 ], [ 3.068289041519165, 3.431579113006592, 3.7922139167785645 ], [ 0.3557659983634949, 7.073089122772217, 5.9220499992370605 ], [ 5.722312927246094, 6.98026180267334, 5.095657825469971 ], [ 6.920772075653076, 4.616680145263672, 6.211449146270752 ], [ 1.4268640279769897, 7.388717174530029, 1.7842040061950684 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
2331041271039084302385106182440469298767739243178631828546962684371305766792432231326649336301390992265609020531420461785990514683773104865439537433843916
1
VASP
DFT-PBE
null
[ [ -0.7335308194160461, 1.4565707445144653, -0.2067677080631256 ], [ -0.6531027555465698, -1.2528400421142578, 0.4095262885093689 ], [ -0.05367901176214218, -0.810799241065979, -0.18469928205013275 ], [ 0.29055625200271606, -0.13424211740493774, -0.08362290263175964 ], [ 1.0767652988433838, 0.29130879044532776, -0.23621253669261932 ], [ 0.030678480863571167, -0.6113247871398926, -0.1941148042678833 ], [ 0.304186075925827, 0.7559409141540527, 0.5643689632415771 ], [ -0.5282085537910461, -1.4100379943847656, -0.2166742980480194 ], [ 1.1579867601394653, 1.3335425853729248, -0.3033941984176636 ], [ 0.018048930913209915, -0.2139788419008255, 0.16386042535305023 ], [ -0.5840185284614563, 0.0401730090379715, -1.9065942764282227 ], [ 0.6101891994476318, -0.43619993329048157, 0.9554610848426819 ], [ -0.9542444944381714, 0.465175598859787, 0.23200160264968872 ], [ 0.419662743806839, 1.0377558469772339, 0.986863374710083 ], [ -0.2933145761489868, 0.24582938849925995, -0.09963708370923996 ], [ -0.7773250937461853, -1.1150846481323242, 0.34449249505996704 ], [ 0.40203216671943665, -0.0636129379272461, 1.3820853233337402 ], [ -0.12181591987609863, 0.29988062381744385, -0.13187190890312195 ], [ -0.4800017774105072, -1.2342219352722168, 0.607593834400177 ], [ -0.05741843953728676, 0.035789769142866135, 0.6672937273979187 ], [ -0.051529571413993835, -0.13110999763011932, -0.3038121461868286 ], [ 0.0909309908747673, -0.786973237991333, -0.5726462602615356 ], [ 0.32503148913383484, 1.7733616828918457, -0.4232759475708008 ], [ -0.15917587280273438, 0.029763219878077507, 0.11357451230287552 ], [ -0.09815703332424164, -0.6245779395103455, -0.12606923282146454 ], [ 0.26701024174690247, 0.6669701933860779, 0.1263464242219925 ], [ -0.7439628839492798, 0.10129977017641068, -1.1485050916671753 ], [ 0.32150542736053467, -0.4170528054237366, 0.321510910987854 ], [ -0.16842293739318848, -0.5318636298179626, -0.42539674043655396 ], [ 0.5858030319213867, 1.4515290260314941, 0.33401814103126526 ], [ 0.27969133853912354, 0.5526453852653503, 0.19433432817459106 ], [ 0.17763036489486694, -0.5133463740348816, -1.3958919048309326 ], [ 0.10013558715581894, -0.24880178272724152, 0.5562406182289124 ] ]
null
[ [ 9.133728981018066, 1.3756749629974365, -1.9349290132522583 ], [ 1.3756749629974365, 15.39737606048584, -0.6196420192718506 ], [ -1.9349290132522583, -0.6196420192718506, 17.100454330444336 ] ]
true
null
null
-83.649124
null
1.028236
1.994441
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:13:35
10364848275681618714601548203615083863271087097324169868082059035734309175335458236104747518550851394914925661397981500623630400543178602837637750053578685
PO_1036484827568161871460154
{"materials-project-id": "mp-124", "temperature": 1260, "hash": "8328333280534599668480665244495013534205131916250553748395247603575458621133451557343901170867215808609131575955333758669127640608507517902470598063908496", "id": "MD_8328333280534599668480665"}
MD_8328333280534599668480665
null
[ "Ag_iter_all_Ag_iter2_1_mp-124_interstitials_FCC2_interTd_1260_6" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
2090133178393370386691439010406911688672006945091189718439586562549215318416760242130271699889112223737538620471388173560887253327460434530230212444511147
CO_2090133178393370386691439
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag9
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
9
[ [ 1.4730470180511475, -2.5513930320739746, 0 ], [ 1.4730470180511475, 2.5513930320739746, 0 ], [ 0, 0, 21.613950729370117 ] ]
[ [ 0, 0, 0 ], [ 1.4730470180511475, -0.8504639863967896, 2.400279998779297 ], [ 0, 0, 4.804369926452637 ], [ 1.4730470180511475, -0.8504639863967896, 7.204649925231934 ], [ 1.4730470180511475, 0.8504639863967896, 9.60492992401123 ], [ 1.4730470180511475, -0.8504639863967896, 12.00901985168457 ], [ 1.4730470180511475, 0.8504639863967896, 14.409299850463867 ], [ 0, 0, 16.809579849243164 ], [ 1.4730470180511475, 0.8504639863967896, 19.21367073059082 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
5267345744911297808566431378245742954440715202394046550112928792927504782524900210220843807978379998105256101741417722052274021267805733449067453920304602
1
VASP
DFT-PBE
null
[ [ -9.99999993922529e-9, 0, -0.0000073999999585794285 ], [ -1.999999987845058e-8, 4.1000001260727004e-7, -0.008527800440788269 ], [ -2.999999892949745e-8, -2.200000039920269e-7, 0.00851507019251585 ], [ -1.999999987845058e-8, 1.199999957179898e-7, 0.000007080000159476185 ], [ -3.999999975690116e-8, 1.0000000116860974e-7, -0.008514589630067348 ], [ 6.999999868639861e-8, -1.1000000199601345e-7, 0.008530049584805965 ], [ 1.999999987845058e-8, -1.3000000365082087e-7, 2.399999914359796e-7 ], [ -9.99999993922529e-9, 2.0999999605919584e-7, -0.008517970331013203 ], [ 2.999999892949745e-8, -3.899999967416079e-7, 0.008515359833836555 ] ]
null
[ [ -2.165311098098755, 0, 0 ], [ 0, -2.165276050567627, 9.999999974752427e-7 ], [ 0, 9.999999974752427e-7, -0.005363000091165304 ] ]
true
null
null
-24.452425
null
0.005682
0.00853
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:19:06
587890657458013879137076973024462025318116968652176507177338737222311089692957587917375855797197929940370973409803356723163465412820124627140058235656293
PO_5878906574580138791370769
{"materials-project-id": "mp-989737", "temperature": 1260, "hash": "7369907572514802664472459792656479822350432190284584914985299482512071508250441675821061406089948279795071975091192420951258952297780368277524012689188713", "id": "MD_7369907572514802664472459"}
MD_7369907572514802664472459
null
[ "Ag_iter_all_Ag_iter0_315_0_mp-989737_elastic_5", "Ag_iter_all_Ag_iter0_1260_0_mp-989737_elastic_12" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
2845309984948704739226161014847063926425443653369701547677089461593555875010798982424685792819013105564776688720551957534736403407782764445889799818621001
CO_2845309984948704739226161
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag31
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
31
[ [ 0, 10.228273391723633, 0 ], [ 5.9052958488464355, 0, 0 ], [ 0, 0, -9.596641540527344 ] ]
[ [ 0.08320099860429764, 0.9644209742546082, -8.408950805664062 ], [ 3.039530038833618, 0.843205988407135, -3.572129011154175 ], [ 2.956907033920288, 0.9190220236778259, -8.265631675720215 ], [ 5.903881072998047, 5.989569187164307, -3.4777889251708984 ], [ 0.11052200198173523, 5.992131233215332, -8.359078407287598 ], [ 3.061953067779541, 6.087749004364014, -3.5423130989074707 ], [ 3.044027090072632, 5.97786808013916, -8.301839828491211 ], [ 1.4297480583190918, 1.7790679931640625, -1.1620899438858032 ], [ 1.4922590255737305, 1.7497520446777344, -5.966833114624023 ], [ 4.401134967803955, 1.6191229820251465, -1.1238000392913818 ], [ 4.445403099060059, 1.7711670398712158, -5.965587139129639 ], [ 1.6320430040359497, 6.942667007446289, -1.1443630456924438 ], [ 1.5248639583587646, 6.812960147857666, -5.976675987243652 ], [ 4.474630832672119, 6.871261119842529, -1.1597269773483276 ], [ 4.53784704208374, 6.825876235961914, -6.003807067871094 ], [ 1.474547028541565, 3.5699660778045654, -3.523771047592163 ], [ 1.503777027130127, 3.434602975845337, -8.445181846618652 ], [ 4.490717887878418, 3.3990581035614014, -3.50083589553833 ], [ 4.415955066680908, 3.4200448989868164, -8.285710334777832 ], [ 1.622257947921753, 8.476320266723633, -3.4403669834136963 ], [ 1.4993040561676025, 8.518219947814941, -8.336498260498047 ], [ 4.441943168640137, 8.58108139038086, -3.578130006790161 ], [ 4.455513954162598, 8.482720375061035, -8.3291597366333 ], [ 0.04558999836444855, 4.393487930297852, -1.190680980682373 ], [ 5.839533805847168, 4.394134998321533, -5.997424125671387 ], [ 3.0201621055603027, 4.382753849029541, -1.2323449850082397 ], [ 3.029628038406372, 4.363619804382324, -5.942555904388428 ], [ 0.041645001620054245, 9.437705993652344, -1.1612980365753174 ], [ 0.11714400351047516, 9.480186462402344, -5.975299835205078 ], [ 3.0125539302825928, 9.512351989746094, -1.1039689779281616 ], [ 3.0569050312042236, 9.398585319519043, -5.973729133605957 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
5867198416050185894515641229206663102165878932839402465166746094763893087873780350365339322023990656411075189095219534362413569974734325538699666480813291
1
VASP
DFT-PBE
null
[ [ -0.3030634820461273, -0.35813239216804504, 0.2555210292339325 ], [ -0.1956550031900406, 0.27548158168792725, -0.014217520132660866 ], [ 0.12081322073936462, -0.25812217593193054, -0.26026564836502075 ], [ 0.24578137695789337, 0.30895715951919556, -0.39464935660362244 ], [ -0.09560421854257584, -0.03583204001188278, -0.24329349398612976 ], [ -0.17657747864723206, -0.4069393575191498, -0.2634172737598419 ], [ -0.0838128998875618, -0.05727957934141159, -0.32410943508148193 ], [ 0.19535860419273376, 0.03229185938835144, -0.3680526614189148 ], [ 0.0027895099483430386, 0.2846519351005554, 0.2788209617137909 ], [ 0.16945992410182953, 0.7257532477378845, -0.10435780882835388 ], [ 0.143746018409729, -0.08803901821374893, 0.2666536271572113 ], [ -0.35246360301971436, -0.23253361880779266, 0.2611437737941742 ], [ 0.06648854166269302, 0.2733221650123596, 0.32199031114578247 ], [ 0.23449444770812988, 0.2439316362142563, 0.18361617624759674 ], [ -0.14794069528579712, 0.4890035092830658, 0.32101666927337646 ], [ 0.2544949948787689, -0.39754754304885864, -0.33823561668395996 ], [ 0.0483570396900177, 0.26488012075424194, 0.25700274109840393 ], [ -0.10764043033123016, -0.10560514777898788, -0.17620284855365753 ], [ 0.1351841539144516, 0.11773408949375153, -0.47817128896713257 ], [ -0.5085820555686951, 0.4438037574291229, -0.5263373255729675 ], [ 0.09982693195343018, 0.22203859686851501, -0.026905789971351624 ], [ 0.5182737112045288, 0.07786393910646439, 0.01446618977934122 ], [ 0.07867013663053513, 0.34598180651664734, -0.1573355346918106 ], [ -0.04864165931940079, -0.3287094831466675, 0.35314542055130005 ], [ 0.5844674706459045, -0.5738561749458313, 0.3025941848754883 ], [ -0.03170036897063255, -0.30519524216651917, 0.3390859067440033 ], [ -0.45229366421699524, -0.3254181444644928, 0.19790220260620117 ], [ 0.03914419934153557, -0.11734432727098465, -0.03546817973256111 ], [ -0.12041614949703217, -0.15595680475234985, 0.18772518634796143 ], [ -0.18749229609966278, -0.3575301170349121, 0.022463969886302948 ], [ -0.12689773738384247, -0.0030610200483351946, 0.14865924417972565 ] ]
null
[ [ -4.615097999572754, 0.04736199975013733, -0.1406259983778 ], [ 0.04736199975013733, -4.364229202270508, -0.24213799834251404 ], [ -0.1406259983778, -0.24213799834251404, -4.916625022888184 ] ]
true
null
null
-82.744278
null
0.446741
0.873199
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:17:09
1920722770013453041614885672821953416615819709024628385758244392322615161353461314315786583785923199046747774972771228570142923341620831478553792426315660
PO_1920722770013453041614885
{"materials-project-id": "mp-10597", "temperature": 1260, "hash": "13286679212619921099003614589661135797502845301679723817575449411011993163331085690675936048892081785590016785954832167051919897906318395360960558655412066", "id": "MD_1328667921261992109900361"}
MD_1328667921261992109900361
null
[ "Ag_iter_all_Ag_iter0_1260_3_mp-10597_vacancies_Vac_0_5" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
10379550433358897385971209428583405514966257487653578043832247803127708221261466479660789751079350853352965600044977245980125769072761785172808991065984081
CO_1037955043335889738597120
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag4
Ag
A
[ 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
4
[ [ 2.2450408935546875, -4.98996114730835, 0 ], [ 2.2450408935546875, 4.98996114730835, 0 ], [ 0, 0, 3.4937338829040527 ] ]
[ [ 2.2450408935546875, -3.7525320053100586, 3.4932820796966553 ], [ 2.2450408935546875, 3.7525320053100586, 0.000450999999884516 ], [ 2.2450408935546875, 1.2374299764633179, 1.7473180294036865 ], [ 2.2450408935546875, -1.2374299764633179, 1.7464159727096558 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
5904740277395824119144130930099358555489819040032461873176642558641922250554586574023019604039100872628778391696011801094382019272757270705343090766037333
1
VASP
DFT-PBE
null
[ [ 2.999999892949745e-8, 1.9797441959381104, 0.0015809000469744205 ], [ 9.99999993922529e-9, -1.9797443151474, -0.001580849988386035 ], [ 3.999999975690116e-8, 1.9797441959381104, -0.0015809399774298072 ], [ 1.999999987845058e-8, -1.9797441959381104, 0.0015808900352567434 ] ]
null
[ [ -1.4904439449310303, 0, 0 ], [ 0, 5.445359230041504, 0 ], [ 0, 0, -2.3647708892822266 ] ]
true
null
null
-9.707547
null
1.979745
1.979745
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:40:18
1975729210108752002912860720953623350556054401013139722547314134104533194297397371484539760223960744853900176005363155863563429534682999948254109883958150
PO_1975729210108752002912860
{"temperature": 1260, "hash": "793708955579570757800968982051693420000843082157434399235740643094350109414342465319324642664231091423434192389540113951748090679376932895685941263591506", "id": "MD_7937089555795707578009689"}
MD_7937089555795707578009689
null
[ "Ag_iter_all_Ag_iter0_1260_4_eI8KAHKA9NeQjf48uVhI3OmTw2An_9" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
5598374747991022345685022684097493111452470789296603622270032657343035718045494972434071336256362830592638539339277489519877906243564045369730240666304478
CO_5598374747991022345685022
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 2.9111320972442627, -5.0422282218933105, 0 ], [ 2.9111320972442627, 5.0422282218933105, 0 ], [ 5.678225040435791, 0, 18.927417755126953 ] ]
[ [ 5.844698905944824, 0.07385700196027756, 4.678458213806152 ], [ 5.930106163024902, -0.046466000378131866, 14.196674346923828 ], [ 4.276073932647705, -2.389862060546875, 4.79534912109375 ], [ 7.284934043884277, 2.588284969329834, 14.244821548461914 ], [ 4.396801948547363, 2.4730169773101807, 4.70132303237915 ], [ 7.36219596862793, -2.451456069946289, 14.153080940246582 ], [ 2.946768045425415, 0.06343299895524979, 4.733598232269287 ], [ 8.633048057556152, -0.044140998274087906, 14.237990379333496 ], [ 11.437108993530273, -0.03454099968075752, 18.90909194946289 ], [ 5.764984130859375, -0.21208900213241577, 9.464771270751953 ], [ 1.461588978767395, 2.4731009006500244, 0.045214999467134476 ], [ 4.450611114501953, -2.46087908744812, 9.453812599182129 ], [ 7.204444885253906, -2.5908560752868652, 18.889127731323242 ], [ 4.455813884735107, 2.4906930923461914, 9.453689575195312 ], [ 8.67868709564209, -0.05820599943399429, 18.92305564880371 ], [ 5.753684043884277, -4.885235786437988, 9.553154945373535 ], [ 7.2881598472595215, -0.9055200219154358, 6.89506196975708 ], [ 7.2464070320129395, -0.9749820232391357, 16.667667388916016 ], [ 5.691317081451416, -3.436539888381958, 7.120199203491211 ], [ 8.819369316101074, 1.5439029932022095, 16.642793655395508 ], [ 5.700839996337891, 1.620421051979065, 7.1315999031066895 ], [ 8.695006370544434, -3.293597936630249, 16.55203628540039 ], [ 4.366949081420898, -0.9315019845962524, 7.096056938171387 ], [ 10.129060745239258, -0.7608039975166321, 16.479726791381836 ], [ 1.300376057624817, 0.955111026763916, 2.3046960830688477 ], [ 7.316281795501709, 0.9289010167121887, 11.7207612991333 ], [ 2.967909097671509, 3.392270088195801, 2.4052278995513916 ], [ 5.8595170974731445, -1.641077995300293, 11.82367992401123 ], [ 2.9360311031341553, -1.6434170007705688, 2.407809019088745 ], [ 5.7999749183654785, 3.405056953430176, 11.861391067504883 ], [ 4.369235992431641, 0.8247449994087219, 2.403027057647705 ], [ 4.4234700202941895, 0.8861550092697144, 11.821154594421387 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
4738686207459839549747837536573094327850112391836281727415172577802911106273775888413145887867345700763504787974702893122042492896399013986208680533719606
1
VASP
DFT-PBE
null
[ [ 0.14883865416049957, -0.28308039903640747, 0.25722435116767883 ], [ -0.6582109332084656, 0.4989210069179535, -0.010408660396933556 ], [ 0.5638364553451538, -0.5403254628181458, -0.2945590913295746 ], [ 0.33741527795791626, -0.39387792348861694, -0.20583970844745636 ], [ -0.42254629731178284, 0.2875591516494751, 0.023393280804157257 ], [ -0.5204235911369324, -0.8811845779418945, 0.2739713788032532 ], [ -0.3553965985774994, 0.15132112801074982, -0.20362992584705353 ], [ 0.6957817673683167, 0.7637041807174683, -0.28604066371917725 ], [ 0.6036567687988281, -0.1925273835659027, -0.04301368072628975 ], [ 0.5492197275161743, 1.3036829233169556, -0.2982441186904907 ], [ 0.3726389408111572, 0.11225584149360657, -0.41943106055259705 ], [ -0.9788007736206055, -0.4857725203037262, 0.04740481078624725 ], [ -0.20030167698860168, 0.26128870248794556, 0.7827742099761963 ], [ 0.09394010901451111, 0.1604597419500351, -0.03242123872041702 ], [ -0.545025110244751, 0.03255430981516838, 0.38037848472595215 ], [ 0.3907528221607208, -0.91829514503479, -0.6921018362045288 ], [ -0.22270599007606506, 0.045091599225997925, 0.8461856245994568 ], [ -0.389593243598938, 0.7310477495193481, -0.39059194922447205 ], [ 0.35858792066574097, 0.06668765097856522, -0.16549868881702423 ], [ -1.0283806324005127, 0.7088536620140076, -0.513437032699585 ], [ 0.2660738527774811, -0.19184890389442444, -0.01995535008609295 ], [ 0.6687470078468323, -0.5658381581306458, -0.08913905173540115 ], [ -0.20770429074764252, 0.45182985067367554, 0.16755150258541107 ], [ 0.5783464908599854, -0.7747577428817749, 0.3122020661830902 ], [ 0.8807297348976135, -0.449129581451416, 0.31521379947662354 ], [ -0.3583267629146576, -0.01481442991644144, 0.8296217918395996 ], [ -0.1161433681845665, -0.1998584270477295, -0.19485479593276978 ], [ -0.08502881228923798, -0.09894876182079315, 0.24692298471927643 ], [ -0.2820553481578827, 0.29854655265808105, -0.21997514367103577 ], [ 0.3774716854095459, 0.1377037763595581, -0.32084065675735474 ], [ -0.4490099847316742, 0.1625354140996933, -0.36138004064559937 ], [ -0.06594716757535934, -0.18322087824344635, 0.2780677378177643 ] ]
null
[ [ 12.832511901855469, -0.12092400342226028, 0.25541800260543823 ], [ -0.12092400342226028, 10.411301612854004, 0.17124900221824646 ], [ 0.25541800260543823, 0.17124800384044647, 15.371712684631348 ] ]
true
null
null
-85.5942
null
0.722117
1.445746
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:21:08
11857027461871873313432919715481323845290706451316012983352678014148971667820343959647788339507013131214009852589880019323409596107537374351897504702915322
PO_1185702746187187331343291
{"materials-project-id": "mp-8566", "temperature": 315, "hash": "11326703528402139559006629925880682899840813171508102634762040985168369805329894642619776158735266129511126154804486013599086314589801340094026476560417474", "id": "MD_1132670352840213955900662"}
MD_1132670352840213955900662
null
[ "Ag_iter_all_Ag_iter0_315_2_mp-8566_elastic_B222_dist03_10_15" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
4446601005797733039573637239796429297975859591210486302226437167922522604451030083568509443067218051752263905449834505796955940690284725182492211791641369
CO_4446601005797733039573637
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 8.321096420288086, -2.4963290691375732, 0 ], [ 0, 8.321096420288086, 0 ], [ 0, 0, 8.321096420288086 ] ]
[ [ 0.19028499722480774, 2.049010992050171, 2.0710670948028564 ], [ 0.1906220018863678, 2.0289580821990967, 6.23953914642334 ], [ 0.18042799830436707, 6.215818881988525, 2.0909740924835205 ], [ 0.1886260062456131, 6.206945896148682, 6.249693870544434 ], [ 4.154253959655762, 2.073483943939209, 2.076793909072876 ], [ 4.164914131164551, 2.0960769653320312, 6.2328782081604 ], [ 4.1550397872924805, 6.250239849090576, 2.0801830291748047 ], [ 4.134066104888916, 6.232807159423828, 6.2498369216918945 ], [ 0.1790580004453659, -0.047899000346660614, 8.31746768951416 ], [ 0.16888399422168732, 8.238961219787598, 4.164041042327881 ], [ 0.17642399668693542, 4.110458850860596, 0.008484000340104103 ], [ 0.19149599969387054, 4.128406047821045, 4.159088134765625 ], [ 4.158019065856934, -0.011247999966144562, 8.311376571655273 ], [ 4.159601211547852, -0.0030640000477433205, 4.1597418785095215 ], [ 4.162655830383301, 4.153707027435303, 8.31873893737793 ], [ 4.140557765960693, 4.186025142669678, 4.175067901611328 ], [ 2.0947420597076416, 2.0705790519714355, 8.289812088012695 ], [ 2.0899689197540283, 2.057739019393921, 4.17478084564209 ], [ 2.071737051010132, 6.2297282218933105, 0.005274999886751175 ], [ 2.108567953109741, 6.220749855041504, 4.173679828643799 ], [ 6.045289993286133, 2.115494966506958, 0.0037239999510347843 ], [ 6.05808687210083, 2.1355350017547607, 4.16002893447876 ], [ 6.049830913543701, 6.270950794219971, 8.319988250732422 ], [ 6.051262855529785, 6.302831172943115, 4.1482038497924805 ], [ 2.066149950027466, 0.016040999442338943, 2.0707459449768066 ], [ 2.0986270904541016, 0.008534000255167484, 6.222701072692871 ], [ 2.0993900299072266, 4.163811206817627, 2.085822105407715 ], [ 2.0947189331054688, 4.164003849029541, 6.240270137786865 ], [ 6.0597429275512695, 0.04726500064134598, 2.087636947631836 ], [ 6.061823844909668, 0.04684299975633621, 6.247161865234375 ], [ 6.047633171081543, 4.201755046844482, 2.0880610942840576 ], [ 6.060646057128906, 4.213696002960205, 6.235764980316162 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
3096669002286617289448505501159591166180432266094654404460939234584387268457575477496469284080611417909551950824370105365991284633711369957183079613839253
1
VASP
DFT-PBE
null
[ [ 0.839275598526001, -0.32536545395851135, 0.033305320888757706 ], [ 0.740588366985321, -0.29877057671546936, -0.037290360778570175 ], [ 0.8666627407073975, -0.41495251655578613, -0.009994899854063988 ], [ 0.8298956751823425, -0.3819337487220764, -0.01022788044065237 ], [ -0.5445094704627991, 0.11115603148937225, 0.04245806857943535 ], [ -0.4909476935863495, 0.024774039164185524, 0.002742389915511012 ], [ -0.536675751209259, 0.08520664274692535, -0.0439458005130291 ], [ -0.3612413704395294, 0.1589536964893341, -0.0041130101308226585 ], [ 0.8454075455665588, -0.29860919713974, -0.03789563849568367 ], [ 0.8482851386070251, -0.2736307382583618, 0.0032928099390119314 ], [ 0.8537003397941589, -0.32932159304618835, -0.017017949372529984 ], [ 0.7980893850326538, -0.38685348629951477, 0.00780234020203352 ], [ -0.530762255191803, 0.10663735866546631, 0.044739481061697006 ], [ -0.5203610062599182, 0.13643904030323029, 0.006310480181127787 ], [ -0.5488278865814209, 0.11048854142427444, 0.030860740691423416 ], [ -0.3864659368991852, -0.05795954167842865, -0.08400184661149979 ], [ 0.4750313460826874, -0.03641077131032944, 0.12934085726737976 ], [ 0.42996320128440857, 0.004616430029273033, -0.10546357184648514 ], [ 0.5493943691253662, -0.048624519258737564, 0.021173739805817604 ], [ 0.376217246055603, 0.05928625911474228, -0.08597917854785919 ], [ -0.7513519525527954, 0.3368903398513794, -0.013821070082485676 ], [ -0.8104327321052551, 0.3236350119113922, -0.010085079818964005 ], [ -0.8025967478752136, 0.363701730966568, 0.007510660216212273 ], [ -0.7678295373916626, 0.3052026629447937, 0.07015354931354523 ], [ 0.5925658941268921, -0.15483711659908295, 0.05316672846674919 ], [ 0.45315736532211304, -0.16320958733558655, 0.07713928818702698 ], [ 0.4360094666481018, -0.11750926822423935, -0.0431663803756237 ], [ 0.38281968235969543, -0.13516765832901, 0.05063099041581154 ], [ -0.8088009357452393, 0.3250924348831177, -0.04285825043916702 ], [ -0.8251637816429138, 0.3049171268939972, -0.026977190747857094 ], [ -0.8314656019210815, 0.32000744342803955, 0.008751479908823967 ], [ -0.8009496331214905, 0.34223052859306335, -0.01693671941757202 ] ]
null
[ [ 40.95552062988281, -9.604453086853027, 0.08444300293922424 ], [ -9.604453086853027, 5.716282844543457, -0.009748999960720539 ], [ 0.08444300293922424, -0.009748999960720539, 4.724423885345459 ] ]
true
null
null
-82.18309
null
0.686306
0.960932
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:28:32
7986209245618962320446763534233908374518793431537188735314365182903498456848447502798871491803604939437241413245317549795287352816302378759726224195461399
PO_7986209245618962320446763
{"materials-project-id": "mp-124", "temperature": 315, "hash": "1901264063649552057980032765360091244306129156863244765520539936315517545718139405924156609694941144556195633664429638527201258218040275372883302651202181", "id": "MD_1901264063649552057980032"}
MD_1901264063649552057980032
null
[ "Ag_iter_all_Ag_iter0_315_1_mp-124_elastic_B222_dist03_7_3" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
4262463987013650033768600247261452337666615055223217113665753853015987979009501329654202354797134187684579359489934975767234812663010270569883826319521474
CO_4262463987013650033768600
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 8.321096420288086, 0, 0 ], [ 0, 8.687479019165039, 0 ], [ 0, 2.3910489082336426, 7.970163822174072 ] ]
[ [ 7.0493059158325195, 2.134582042694092, 3.660681962966919 ], [ 8.283919334411621, 3.500802993774414, 5.723268032073975 ], [ 7.413250923156738, 7.806290149688721, 7.638648986816406 ], [ 2.755963087081909, 8.603675842285156, 3.052633047103882 ], [ 3.0259900093078613, 3.523118019104004, 0.021866999566555023 ], [ 5.343966007232666, 4.068751811981201, 4.152408123016357 ], [ 4.494304180145264, 8.259593963623047, 7.514101982116699 ], [ 4.03535795211792, 5.958370208740234, 2.0193018913269043 ], [ 0.023458000272512436, 8.640844345092773, 2.455303907394409 ], [ 1.5035239458084106, 1.5879230499267578, 4.402550220489502 ], [ 7.949151992797852, 7.4593329429626465, 4.569632053375244 ], [ 1.409085988998413, 5.526174068450928, 3.932543992996216 ], [ 3.400815963745117, 8.168251037597656, 0.4131790101528168 ], [ 3.8756160736083984, 10.02841567993164, 5.526163101196289 ], [ 6.349174976348877, 5.915191173553467, 5.993631839752197 ], [ 2.8838961124420166, 3.448362112045288, 2.832247018814087 ], [ 0.6518059968948364, 5.855810165405273, 6.895418167114258 ], [ 2.6508119106292725, 3.9807889461517334, 5.8103928565979 ], [ 1.8918240070343018, 8.016374588012695, 6.092803955078125 ], [ 1.577394962310791, 5.971994876861572, 1.0788960456848145 ], [ 7.234097957611084, 1.9649640321731567, 0.73334801197052 ], [ 6.821874141693115, 9.523380279541016, 5.835186958312988 ], [ 5.727027893066406, 8.121868133544922, 3.158869981765747 ], [ 6.643351078033447, 8.047372817993164, 0.3948090076446533 ], [ 1.601552963256836, 1.8406260013580322, 1.2260249853134155 ], [ 0.9950519800186157, 10.48715591430664, 7.124372959136963 ], [ 0.36743900179862976, 3.731666088104248, 2.405134916305542 ], [ 3.9587759971618652, 6.694252014160156, 5.228738784790039 ], [ 4.706518173217773, 1.822221040725708, 2.216675043106079 ], [ 5.3014020919799805, 3.7483789920806885, 6.923264980316162 ], [ 5.777738094329834, 4.0711989402771, 1.297255039215088 ], [ 7.43407678604126, 6.001585006713867, 2.411173105239868 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
12799271411555223002809696204762248384043805504190034666046598262938199695541582645213919602873205122844297182590534248037493403437294016226558264815947274
1
VASP
DFT-PBE
null
[ [ -0.11445973813533783, -0.4558528661727905, -0.8261969685554504 ], [ -1.8694740533828735, 1.657878041267395, -1.107759952545166 ], [ 0.4019104242324829, 0.28670594096183777, 0.6831042766571045 ], [ 1.1297121047973633, -1.627773404121399, -0.3488245904445648 ], [ 1.85132896900177, 0.8741893768310547, -0.558061957359314 ], [ -0.5843203663825989, 0.6001945734024048, 0.003075700020417571 ], [ 0.8244895339012146, -0.26918110251426697, -1.4828813076019287 ], [ 0.19727596640586853, 0.5128860473632812, 2.366819381713867 ], [ 0.8425538539886475, 0.77932208776474, -1.6869546175003052 ], [ -1.5562294721603394, 1.0168818235397339, 0.23842978477478027 ], [ 0.4073069393634796, -0.3990826904773712, 2.022617816925049 ], [ 0.798726499080658, 1.0689207315444946, 0.7388764023780823 ], [ 0.403881311416626, 0.9206611514091492, -0.06323163956403732 ], [ 0.9115541577339172, 0.26781871914863586, -0.200955331325531 ], [ 0.22542622685432434, 0.08239752799272537, 0.10412190109491348 ], [ 0.8337208032608032, 1.3235206604003906, 1.1707074642181396 ], [ -0.18355506658554077, -1.0116896629333496, -0.08663298189640045 ], [ 0.7367242574691772, -0.13134965300559998, 0.3466639518737793 ], [ -0.12298441678285599, 0.8698768019676208, 0.17081981897354126 ], [ -0.37088024616241455, 0.15826323628425598, -0.43621203303337097 ], [ 0.45057281851768494, -0.08574791252613068, -0.31013205647468567 ], [ -0.8087683916091919, 0.4920191764831543, 0.0055868797935545444 ], [ -1.0093661546707153, -0.0771154835820198, 0.24786171317100525 ], [ -0.6550583839416504, -0.4842965006828308, 0.20821352303028107 ], [ 0.04035498946905136, -2.6351418495178223, -0.7736223340034485 ], [ 0.5062905550003052, -1.3230599164962769, 1.6863499879837036 ], [ -1.306614875793457, 0.06298936903476715, -0.577021598815918 ], [ -0.0017373700393363833, -0.49769020080566406, -0.963599443435669 ], [ 0.3146585524082184, -1.3812347650527954, -0.6102993488311768 ], [ -0.9366957545280457, -0.9625721573829651, 0.1897391825914383 ], [ -0.2558779716491699, 0.02762667089700699, 0.06789799779653549 ], [ -1.0998220443725586, 0.33933117985725403, -0.21802152693271637 ] ]
null
[ [ 29.186237335205078, -5.785539150238037, 1.8026469945907593 ], [ -5.785539150238037, 32.55423355102539, -1.7891629934310913 ], [ 1.8026469945907593, -1.7891629934310913, 25.132305145263672 ] ]
true
null
null
-79.088486
null
1.372186
2.746651
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:31:57
309843237343613316036029174866266913573593822564245834552818434932410374611597645826399820867424146090313017842341726889832984464602072697566822033406811
PO_3098432373436133160360291
{"materials-project-id": "mp-124", "temperature": 1260, "hash": "8328333280534599668480665244495013534205131916250553748395247603575458621133451557343901170867215808609131575955333758669127640608507517902470598063908496", "id": "MD_8328333280534599668480665"}
MD_8328333280534599668480665
null
[ "Ag_iter_all_Ag_iter2_1_mp-124_elastic_B222_dist03_8_1260_11" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
9246689632561147202098105789251314004602895198438187401028484220582809311545219878630370114415577027793370104251825944549171150176272539044617533146513041
CO_9246689632561147202098105
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 10.228272438049316, 0, 0 ], [ 0, 5.9052958488464355, 0 ], [ 0, 0, 12.475634574890137 ] ]
[ [ 0.5074399709701538, 0.582394003868103, 3.0102100372314453 ], [ 9.681475639343262, 1.6365760564804077, 8.459935188293457 ], [ 2.623966932296753, 4.36560583114624, 4.513055801391602 ], [ 2.543405055999756, 4.810160160064697, 1.51521897315979 ], [ 0.18574200570583344, 3.567805051803589, 2.8117339611053467 ], [ 5.104389190673828, 1.2906819581985474, 9.498899459838867 ], [ 0.3011600077152252, 3.968799114227295, 6.195243835449219 ], [ 9.381754875183105, 2.4216699600219727, 11.251243591308594 ], [ 4.6147589683532715, 2.954127073287964, 1.1983139514923096 ], [ 7.198489189147949, 0.8497790098190308, 6.969531059265137 ], [ 5.215697765350342, 4.490694046020508, 11.253108978271484 ], [ 7.392800807952881, 3.5918829441070557, 6.636950969696045 ], [ 7.676294803619385, 5.569156169891357, 9.960515022277832 ], [ 5.02209997177124, 4.583248138427734, 8.437667846679688 ], [ 5.274341106414795, 5.658563137054443, 1.4760830402374268 ], [ 3.883826971054077, 0.8274040222167969, 3.4553699493408203 ], [ 8.82490062713623, 5.121681213378906, 4.401660919189453 ], [ 9.492226600646973, 4.247554779052734, 8.886968612670898 ], [ 2.1002209186553955, 3.2901439666748047, 8.104249954223633 ], [ 2.6497089862823486, 3.8763339519500732, 10.838518142700195 ], [ 1.9802290201187134, 0.23184800148010254, 8.774924278259277 ], [ 7.279888153076172, 2.6860671043395996, 9.51286506652832 ], [ 10.196406364440918, 0.012078000232577324, 12.373791694641113 ], [ 4.295374870300293, 0.16924700140953064, 6.277241230010986 ], [ 6.107440948486328, 5.0458760261535645, 4.236239910125732 ], [ 1.560647964477539, 0.8210610151290894, 6.123369216918945 ], [ 3.3291049003601074, 1.183859944343567, 11.48560619354248 ], [ 9.035334587097168, 1.9507249593734741, 4.558198928833008 ], [ 6.921197891235352, 1.322355031967163, 11.962577819824219 ], [ 6.45048713684082, 2.0329489707946777, 4.03133487701416 ], [ 2.1279079914093018, 2.2543110847473145, 1.4217289686203003 ], [ 4.693583965301514, 3.164788007736206, 6.2920122146606445 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
8663158066660157491222109681322743145351813992096091502845599967120097344880214201968539587167406535817633675622795243819085105998117008489892670901792670
1
VASP
DFT-PBE
null
[ [ 0.7539356350898743, -0.2517000734806061, -0.45128166675567627 ], [ 0.32449600100517273, -0.8306005597114563, -0.4686054587364197 ], [ -0.08105511218309402, 0.05284775048494339, -0.030653219670057297 ], [ -0.27513960003852844, 1.3198816776275635, -0.10608804225921631 ], [ 0.34216049313545227, 0.15528416633605957, -0.00564735010266304 ], [ -0.5957069993019104, -0.3641476333141327, -0.4919413626194 ], [ -0.07951793074607849, -0.19614428281784058, -0.06117327883839607 ], [ 0.4508488178253174, 0.15344595909118652, 0.05406121909618378 ], [ 1.0750256776809692, -0.3698125183582306, -0.13219980895519257 ], [ -0.19979119300842285, -0.398899644613266, -0.013193960301578045 ], [ 0.5656425952911377, 0.24900752305984497, 0.2221904993057251 ], [ 0.43735435605049133, 0.4190124273300171, -0.0944100096821785 ], [ -1.0804110765457153, 0.8436192870140076, 0.32330337166786194 ], [ 0.20914433896541595, 0.028081240132451057, 0.9825491309165955 ], [ 0.3995791971683502, 0.23757894337177277, -0.580398678779602 ], [ -0.521928608417511, 0.4972173869609833, 0.4089529812335968 ], [ -0.46710050106048584, -0.19483663141727448, 0.3701316714286804 ], [ 1.652609944343567, 0.12698963284492493, -0.7009387612342834 ], [ 0.29382938146591187, -0.3505581319332123, 0.10165750980377197 ], [ -0.5094199180603027, 0.11978159099817276, 0.07924918830394745 ], [ 0.326278418302536, -0.10424339771270752, 0.3565659523010254 ], [ 0.1413286328315735, 0.6323650479316711, -0.333755761384964 ], [ 0.27503734827041626, -0.07868737727403641, 0.15512563288211823 ], [ 0.04548979178071022, 0.30822640657424927, -0.16866526007652283 ], [ -0.3646840453147888, -0.1818426102399826, 0.18288101255893707 ], [ -0.33824393153190613, 0.25246089696884155, -0.31890860199928284 ], [ -0.2744234502315521, -0.36803412437438965, 0.44410833716392517 ], [ 0.17262859642505646, 0.5286886096000671, 0.9300209879875183 ], [ -0.619497537612915, 0.0018564800266176462, 0.4641103446483612 ], [ -0.7664200663566589, 0.047558899968862534, 0.11126294732093811 ], [ -0.8207145929336548, -1.4990628957748413, -0.3321692943572998 ], [ -0.4712054133415222, -0.7869064807891846, -0.8960383534431458 ] ]
null
[ [ -12.14774227142334, -0.41683000326156616, -4.261377811431885 ], [ -0.41683000326156616, -22.351932525634766, 2.6871259212493896 ], [ -4.261377811431885, 2.6871259212493896, -21.631237030029297 ] ]
true
null
null
-75.682045
null
0.773434
1.7996
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:20:53
12488402096316993481418185061298654495267936984308752695654757583089725599206259254641687056504195465868419358314830978124563413409319783961535470449037167
PO_1248840209631699348141818
{"materials-project-id": "mp-10597", "temperature": 1260, "hash": "13286679212619921099003614589661135797502845301679723817575449411011993163331085690675936048892081785590016785954832167051919897906318395360960558655412066", "id": "MD_1328667921261992109900361"}
MD_1328667921261992109900361
null
[ "Ag_iter_all_Ag_iter2_3_mp-10597_elastic_B222_dist03_4_1260_7" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
12441274064117239967241617005106297571807711982632030975123688764595859560052528974604149703754045616679656733889589433986227675001546910354289806404336935
CO_1244127406411723996724161
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag64
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
64
[ [ 6.9874677658081055, 0, 0 ], [ 0, 8.980161666870117, -2.6940488815307617 ], [ 0, 0, 19.95984649658203 ] ]
[ [ 1.755753993988037, 0.21382899582386017, 3.4787800312042236 ], [ 1.8840850591659546, 0.07169699668884277, 13.5205717086792 ], [ 1.6334359645843506, 4.639469146728516, 3.665764093399048 ], [ 1.7263250350952148, 4.572350978851318, 13.629236221313477 ], [ 5.291920185089111, 0.07891000062227249, 3.51796293258667 ], [ 5.3401618003845215, 0.20761899650096893, 13.491485595703125 ], [ 5.28463077545166, 4.543501853942871, 3.606365919113159 ], [ 5.115945816040039, 4.404209136962891, 13.624704360961914 ], [ 6.898766040802002, 8.946379661560059, -1.3275560140609741 ], [ 6.907961845397949, 8.71581745147705, 8.691644668579102 ], [ 6.966397762298584, 4.430273056030273, 1.4460209608078003 ], [ 0.12351900339126587, 4.549561977386475, 11.366527557373047 ], [ 3.558764934539795, 8.89434814453125, -1.3773549795150757 ], [ 3.57267689704895, 8.930232048034668, 8.670919418334961 ], [ 3.6010570526123047, 4.422002792358398, 1.3646390438079834 ], [ 3.4082510471343994, 4.6725969314575195, 11.483802795410156 ], [ 1.7617510557174683, 2.1886179447174072, 8.335037231445312 ], [ 1.7339500188827515, 2.079374074935913, 18.6772518157959 ], [ 1.607699990272522, 6.6556267738342285, 8.612531661987305 ], [ 1.8828699588775635, 6.56879186630249, -1.2981230020523071 ], [ 5.107944965362549, 2.197793960571289, 8.613250732421875 ], [ 5.179319858551025, 2.34259295463562, 18.554407119750977 ], [ 5.241625785827637, 6.627954006195068, 8.571464538574219 ], [ 5.163187026977539, 6.839313983917236, -1.4975850582122803 ], [ 6.781627178192139, 2.375838041305542, 6.308145046234131 ], [ 0.048106998205184937, 2.3341870307922363, 16.217510223388672 ], [ 0.0564350001513958, 6.664697170257568, 6.452593803405762 ], [ 0.04996100068092346, 6.637270927429199, 16.385391235351562 ], [ 3.5370140075683594, 2.2667770385742188, 6.416940212249756 ], [ 3.449286937713623, 2.280848979949951, 16.403228759765625 ], [ 3.5101330280303955, 6.564411163330078, 6.472358226776123 ], [ 3.5401101112365723, 6.654942989349365, 16.365795135498047 ], [ 0.023662999272346497, 0.31107500195503235, 8.590764999389648 ], [ 6.924641132354736, 0.15824900567531586, 18.441158294677734 ], [ 6.933183193206787, 4.636532783508301, 8.760441780090332 ], [ 0.04267000034451485, 4.339323997497559, 18.60900115966797 ], [ 3.5228331089019775, 0.10364700108766556, 8.615200996398926 ], [ 3.5497260093688965, 0.20759400725364685, 18.591285705566406 ], [ 3.671786069869995, 4.462996959686279, 8.589986801147461 ], [ 3.423158884048462, 4.346327781677246, 18.51016616821289 ], [ 1.7121390104293823, 0.08433900028467178, 6.293887138366699 ], [ 1.7928340435028076, 8.883946418762207, 13.552895545959473 ], [ 1.581434965133667, 4.446378231048584, 6.544610023498535 ], [ 1.7850780487060547, 4.45871114730835, 16.322345733642578 ], [ 5.4284892082214355, 0.008132999762892723, 6.3981218338012695 ], [ 5.226730823516846, 0.05342499911785126, 16.55287742614746 ], [ 5.295592784881592, 4.524188995361328, 6.475171089172363 ], [ 5.144388198852539, 4.698554039001465, 16.381956100463867 ], [ 6.945408821105957, 2.314244031906128, 3.699773073196411 ], [ 6.945724010467529, 2.1060400009155273, 13.461671829223633 ], [ 6.985464096069336, 6.66324520111084, 3.550595998764038 ], [ 0.007329999934881926, 6.862196922302246, 13.50811767578125 ], [ 3.495215892791748, 2.1865639686584473, 3.4770660400390625 ], [ 3.396059036254883, 2.283273935317993, 13.563804626464844 ], [ 3.4503579139709473, 6.807229995727539, 3.6319329738616943 ], [ 3.5305540561676025, 6.682031154632568, 13.545884132385254 ], [ 1.8677829504013062, 2.404489040374756, 1.3574730157852173 ], [ 1.7464829683303833, 2.1497409343719482, 11.362957000732422 ], [ 1.7868069410324097, 6.614545822143555, 1.3426059484481812 ], [ 1.7568880319595337, 6.585038185119629, 11.46588134765625 ], [ 5.324618816375732, 2.135080099105835, 1.4664239883422852 ], [ 5.105652809143066, 2.262782096862793, 11.414877891540527 ], [ 5.180540084838867, 6.547404766082764, 1.3415240049362183 ], [ 5.282530784606934, 6.525531768798828, 11.460963249206543 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
566690533724014744697905786224165480723459629133693152235211237062325726512664676257984666668175538068473611000724458671866278989603775703580766793708531
1
VASP
DFT-PBE
null
[ [ -0.33829203248023987, -0.1399858146905899, -0.07696893811225891 ], [ -0.28652501106262207, 0.5294668674468994, -0.34722650051116943 ], [ 0.8184279799461365, -0.8035534620285034, 0.2680657207965851 ], [ -0.3991300165653229, -0.36283135414123535, 0.3337419033050537 ], [ -0.07471966743469238, 0.5210201144218445, 0.45714983344078064 ], [ -1.2393345832824707, -1.116066813468933, 0.8608338832855225 ], [ -0.5365694165229797, -0.16536563634872437, 0.5399141907691956 ], [ 0.7605102062225342, 0.04984211176633835, 0.13580510020256042 ], [ 0.9431707262992859, -0.24164442718029022, -0.598869264125824 ], [ 0.27553150057792664, 0.9644613862037659, -0.39293038845062256 ], [ 0.055314771831035614, -0.058493368327617645, -0.4850265383720398 ], [ -0.40641629695892334, -1.211715579032898, 0.5268549919128418 ], [ -0.6670609712600708, 0.5877190828323364, 0.1842331439256668 ], [ -0.13793544471263885, -0.35355526208877563, -0.28330329060554504 ], [ -0.11579243838787079, -0.08789288252592087, -0.027250269427895546 ], [ 0.3701395094394684, -1.8258202075958252, -0.856238842010498 ], [ 0.03598577156662941, 1.1139942407608032, 0.9591060280799866 ], [ -0.28985297679901123, 0.836213231086731, -0.34266170859336853 ], [ 1.3740686178207397, 0.24842028319835663, 0.5933734178543091 ], [ -0.40958839654922485, 0.45287173986434937, -0.4185035824775696 ], [ 0.644885241985321, 0.6141751408576965, 0.4641284644603729 ], [ 0.5877724289894104, -0.027799509465694427, 0.2843494713306427 ], [ -0.42663833498954773, 0.7254320383071899, 0.5686578154563904 ], [ 0.6078959703445435, -0.9565167427062988, 0.6652218699455261 ], [ 0.3642388582229614, -0.5936118960380554, 0.4039205014705658 ], [ -0.19242095947265625, -0.1822984367609024, 0.21515308320522308 ], [ -0.2632583677768707, 0.22485169768333435, -0.76747065782547 ], [ 0.3920656740665436, -0.46747317910194397, 0.18543237447738647 ], [ 0.36845433712005615, 0.02431293949484825, -1.2236990928649902 ], [ 0.0312834195792675, -0.20701615512371063, -0.4727499186992645 ], [ -0.4845309257507324, -0.5074982047080994, -0.15242676436901093 ], [ -1.1377229690551758, 0.2007390707731247, -0.3455601632595062 ], [ -0.15287156403064728, -0.6539024114608765, 0.3880135118961334 ], [ 0.43754664063453674, 0.29081615805625916, 0.6500639319419861 ], [ -0.1379372924566269, -1.4302548170089722, -0.1419750154018402 ], [ 0.07307349890470505, 0.4911212623119354, -0.053492940962314606 ], [ -0.28759336471557617, 0.027492569759488106, -0.48052123188972473 ], [ -0.1878066211938858, -0.01762869954109192, -0.09595344960689545 ], [ -1.0915520191192627, -0.04761049151420593, 0.6770287156105042 ], [ -0.032368309795856476, 0.2949357330799103, 0.6073049902915955 ], [ -0.16264154016971588, -0.15528200566768646, -0.12320438027381897 ], [ 0.2001037448644638, 0.5164867043495178, 0.3041878342628479 ], [ 0.5931296348571777, -0.19319741427898407, -0.4193093180656433 ], [ -0.16578839719295502, 0.15430063009262085, -0.0037319399416446686 ], [ -0.5397244691848755, -0.32639560103416443, -0.3839261829853058 ], [ -0.46368876099586487, -0.15558351576328278, -1.7371577024459839 ], [ -0.016263140365481377, 0.09054560214281082, -0.7743891477584839 ], [ 0.8454474806785583, -1.4897055625915527, -0.11146412044763565 ], [ 0.37567970156669617, 0.11933697015047073, -0.45653945207595825 ], [ 1.0693023204803467, 1.577352523803711, 0.2521899938583374 ], [ -0.19316326081752777, 0.990925133228302, 0.18630580604076385 ], [ -0.37477031350135803, -0.30710047483444214, 0.7978355288505554 ], [ 0.30284950137138367, 0.8724656701087952, 0.9143475294113159 ], [ 0.007067920174449682, 0.19313733279705048, 0.5330718755722046 ], [ 0.20023411512374878, 0.13526056706905365, 0.12457960098981857 ], [ 0.1749468296766281, 0.5131422281265259, 0.6823192238807678 ], [ -0.6505138874053955, -0.6766625642776489, 0.06279014050960541 ], [ -0.02943648025393486, 0.04912202060222626, -0.7369983196258545 ], [ 0.02719138003885746, -0.4075896441936493, 0.6064810752868652 ], [ -0.4128391444683075, 0.6625465154647827, -0.369810551404953 ], [ -0.14240391552448273, 0.446869820356369, -0.713599443435669 ], [ 0.25418469309806824, 0.3178369700908661, -0.5446329712867737 ], [ 0.12653635442256927, -0.23519104719161987, 0.15673014521598816 ], [ 0.13129504024982452, 0.5685271620750427, -0.6500360369682312 ] ]
null
[ [ 13.118379592895508, 0.8617169857025146, 1.3676120042800903 ], [ 0.8617179989814758, 34.310035705566406, -5.484324932098389 ], [ 1.3676120042800903, -5.484324932098389, 14.374374389648438 ] ]
true
null
null
-157.085617
null
0.880842
2.050309
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:33:01
5527663742669179631190861320051817697452405477672461158375393842574853053641439905721517590556466889644935459362673725458428735547402722597306997011533727
PO_5527663742669179631190861
{"temperature": 1260, "hash": "793708955579570757800968982051693420000843082157434399235740643094350109414342465319324642664231091423434192389540113951748090679376932895685941263591506", "id": "MD_7937089555795707578009689"}
MD_7937089555795707578009689
null
[ "Ag_iter_all_Ag_iter0_1260_4_eI8KAHKA9NeQjf48uVhI3OmTw2An_elastic_B222_dist03_9_3" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
11633424590360165490453431932359905828496117925258254971922603749920477534304712154028389219777935333753928437967234878517134335087997435809679701658014355
CO_1163342459036016549045343
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 0, 10.228272438049316, 0 ], [ 5.9052958488464355, 0, 0 ], [ -2.878993034362793, 0, -9.596641540527344 ] ]
[ [ 0.0039610001258552074, 0.8517109751701355, -3.603593111038208 ], [ 0.037080999463796616, 0.8085950016975403, -8.383444786071777 ], [ 2.9203569889068604, 0.8702750205993652, -3.56524395942688 ], [ 2.9501230716705322, 0.8516010046005249, -8.368613243103027 ], [ 0.014158999547362328, 5.924977779388428, -3.595036029815674 ], [ 0.030177999287843704, 5.972311973571777, -8.398856163024902 ], [ 2.967200994491577, 5.957060813903809, -3.5823099613189697 ], [ 2.917357921600342, 5.919784069061279, -8.368553161621094 ], [ 1.44964599609375, 1.7221859693527222, -1.2172609567642212 ], [ 1.4551600217819214, 1.6574510335922241, -6.006188869476318 ], [ 4.423987865447998, 1.7145570516586304, -1.1959329843521118 ], [ -1.4417179822921753, 1.7498940229415894, -6.014033794403076 ], [ 1.4964840412139893, 6.819793224334717, -1.2333259582519531 ], [ 1.4984149932861328, 6.833033084869385, -6.012069225311279 ], [ 4.458240985870361, 6.8264970779418945, -1.219702959060669 ], [ -1.498231053352356, 6.89772891998291, -5.97792387008667 ], [ 1.4813920259475708, 3.366363048553467, -3.6523280143737793 ], [ 1.4750479459762573, 3.339555025100708, -8.350322723388672 ], [ 4.388129234313965, 3.3635449409484863, -3.5774710178375244 ], [ -1.4380420446395874, 3.3399300575256348, -8.35377311706543 ], [ 1.4398690462112427, 8.484916687011719, -3.5776710510253906 ], [ 1.4588890075683594, 8.525014877319336, -8.384977340698242 ], [ 4.431344032287598, 8.468823432922363, -3.58830189704895 ], [ -1.4979170560836792, 8.53036117553711, -8.409849166870117 ], [ -0.05418400093913078, 4.322832107543945, -1.2328699827194214 ], [ 0.014065999537706375, 4.310781955718994, -6.049667835235596 ], [ 2.9688220024108887, 4.297644138336182, -1.1992969512939453 ], [ 2.964402914047241, 4.298263072967529, -6.015548229217529 ], [ 0.010563000105321407, 9.406664848327637, -1.198091983795166 ], [ -0.010866999626159668, 9.411004066467285, -5.997955799102783 ], [ 2.959386110305786, 9.393835067749023, -1.1982970237731934 ], [ 2.9690639972686768, 9.415316581726074, -6.017685890197754 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
13033595999307362932869986489006816450793881475396944220308078568884592510863361380063014776060662095829533557344770102181833515091309890699540078365819434
1
VASP
DFT-PBE
null
[ [ -0.14448709785938263, -0.10292097926139832, 0.02028653956949711 ], [ -0.16148002445697784, 0.055141858756542206, -0.1636505424976349 ], [ 0.13894304633140564, -0.2479695975780487, -0.16748125851154327 ], [ 0.13514065742492676, -0.05462267994880676, -0.16029085218906403 ], [ -0.015373519621789455, -0.006546829827129841, -0.1941051483154297 ], [ -0.19669802486896515, -0.01590155065059662, -0.05902089178562164 ], [ -0.045934539288282394, -0.08396217226982117, -0.12980833649635315 ], [ 0.26417964696884155, 0.077608123421669, -0.17731933295726776 ], [ 0.03419081121683121, 0.11120259016752243, 0.15710516273975372 ], [ 0.17206834256649017, 0.21703241765499115, 0.1111564189195633 ], [ -0.03717290982604027, 0.023594649508595467, 0.0596344992518425 ], [ -0.1637968271970749, -0.08778458088636398, 0.20154237747192383 ], [ -0.05481491982936859, 0.043909359723329544, 0.23722892999649048 ], [ -0.11467736959457397, 0.08377455174922943, 0.14033237099647522 ], [ -0.07677976787090302, 0.14084042608737946, 0.15445096790790558 ], [ 0.14272114634513855, -0.21541787683963776, -0.12032648921012878 ], [ -0.11568114906549454, 0.1934894472360611, 0.10769759863615036 ], [ 0.10060764104127884, 0.1833416372537613, -0.22113144397735596 ], [ 0.15545235574245453, 0.14074742794036865, -0.16105763614177704 ], [ -0.11017289757728577, 0.25242185592651367, -0.35202962160110474 ], [ 0.14728648960590363, 0.13442350924015045, -0.15593375265598297 ], [ 0.10357397049665451, -0.08365488052368164, -0.07104384899139404 ], [ -0.08150134980678558, 0.26588141918182373, -0.00599998002871871 ], [ 0.058268290013074875, -0.13925723731517792, -0.014866629615426064 ], [ 0.2610643208026886, -0.2858571410179138, 0.20778776705265045 ], [ -0.04503102973103523, -0.026979010552167892, 0.2609741985797882 ], [ -0.22431723773479462, -0.14869561791419983, 0.0891861692070961 ], [ 0.03008228912949562, -0.10606309026479721, 0.14071433246135712 ], [ -0.08592452853918076, -0.04924182966351509, 0.0075102997943758965 ], [ 0.02843545936048031, -0.16419963538646698, 0.079865001142025 ], [ -0.03139745071530342, -0.05400478094816208, -0.028575049713253975 ], [ -0.0682629868388176, -0.04840448871254921, 0.2075406163930893 ] ]
null
[ [ -4.568205833435059, -0.4011000096797943, -0.04772400110960007 ], [ -0.4011000096797943, -6.451416015625, -0.2679300010204315 ], [ -0.04772400110960007, -0.2679300010204315, -2.6048130989074707 ] ]
true
null
null
-86.663071
null
0.234126
0.446967
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:36:16
6280211221844218423896339176518528591611491207428879206393690123384640994815996967587186763552740794507706069923682135290898076503761449621432728618890781
PO_6280211221844218423896339
{"materials-project-id": "mp-10597", "temperature": 1260, "hash": "13286679212619921099003614589661135797502845301679723817575449411011993163331085690675936048892081785590016785954832167051919897906318395360960558655412066", "id": "MD_1328667921261992109900361"}
MD_1328667921261992109900361
null
[ "Ag_iter_all_Ag_iter0_1260_3_mp-10597_elastic_B222_dist03_10_1" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
1958699928628638522165990948107572692021929455602519779385326046234071238731543760513786582494263378446179864772315523282512721115310322451917117288006205
CO_1958699928628638522165990
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 0, 10.228272438049316, 0 ], [ 5.9052958488464355, 0, 0 ], [ 0, 0, -12.475634574890137 ] ]
[ [ 5.905038833618164, 0.8956949710845947, -3.642059087753296 ], [ 0.10401900112628937, 0.7695310115814209, -8.386103630065918 ], [ 2.862394094467163, 0.9411640167236328, -3.537074089050293 ], [ 2.9535279273986816, 0.8979939818382263, -8.338343620300293 ], [ 0.0442579984664917, 5.88824987411499, -3.6353280544281006 ], [ 0.07841099798679352, 6.038014888763428, -8.424795150756836 ], [ 2.994472026824951, 5.983081817626953, -3.588129997253418 ], [ 2.857697010040283, 5.878530979156494, -8.336150169372559 ], [ 1.3950879573822021, 1.714866042137146, -1.228680968284607 ], [ 1.4248570203781128, 1.5195330381393433, -5.9850969314575195 ], [ 4.411873817443848, 1.68339204788208, -1.1632930040359497 ], [ 4.523971080780029, 1.7861700057983398, -6.000564098358154 ], [ 1.5396679639816284, 6.7724761962890625, -1.2742120027542114 ], [ 1.5360510349273682, 6.817152976989746, -6.0002851486206055 ], [ 4.516186237335205, 6.801240921020508, -1.2337579727172852 ], [ 4.372140884399414, 6.994814872741699, -5.914989948272705 ], [ 1.4815629720687866, 3.3448541164398193, -3.7917799949645996 ], [ 1.4788730144500732, 3.254926919937134, -8.281055450439453 ], [ 4.313501834869385, 3.3308401107788086, -3.5752649307250977 ], [ 4.5415239334106445, 3.2603800296783447, -8.298090934753418 ], [ 1.3735649585723877, 8.466904640197754, -3.575432062149048 ], [ 1.4256219863891602, 8.575522422790527, -8.383207321166992 ], [ 4.4297099113464355, 8.427691459655762, -3.5945639610290527 ], [ 4.3626837730407715, 8.590752601623535, -8.458884239196777 ], [ 5.754619121551514, 4.380170822143555, -1.2782729864120483 ], [ 0.04007599875330925, 4.361607074737549, -6.110252857208252 ], [ 2.98796010017395, 4.3118510246276855, -1.17780601978302 ], [ 2.993377923965454, 4.314648151397705, -6.012115955352783 ], [ 0.030713999643921852, 9.414678573608398, -1.1726340055465698 ], [ 5.8726019859313965, 9.417847633361816, -5.960371017456055 ], [ 2.9746620655059814, 9.375517845153809, -1.1756199598312378 ], [ 2.9987330436706543, 9.442211151123047, -6.011981010437012 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
12455574404612347781927150107004303716095237630608577585825469813113270479732553112735173291524547201499083883708944587995301601242261315698449844803904238
1
VASP
DFT-PBE
null
[ [ -0.35755008459091187, -0.3014522194862366, 0.3708101809024811 ], [ -0.4595591425895691, 0.09934031963348389, -0.13263098895549774 ], [ 0.3494318723678589, -0.7036842107772827, -0.14752769470214844 ], [ 0.2882365882396698, -0.2754826247692108, -0.12576477229595184 ], [ -0.04643530026078224, -0.009240260347723961, -0.23781846463680267 ], [ -0.4903237819671631, -0.06056741997599602, 0.12718410789966583 ], [ -0.12484283745288849, -0.28983980417251587, -0.08139658719301224 ], [ 0.49500611424446106, 0.15312454104423523, -0.10728255659341812 ], [ 0.12173949182033539, 0.2357865869998932, 0.01834486983716488 ], [ 0.4727441370487213, 0.6626946330070496, -0.034333840012550354 ], [ -0.057748109102249146, 0.08729404956102371, -0.09970974177122116 ], [ -0.43210500478744507, -0.19474226236343384, 0.28705719113349915 ], [ -0.06551951915025711, 0.18561658263206482, 0.16037699580192566 ], [ -0.2911742627620697, 0.2676587700843811, 0.10975556075572968 ], [ -0.22863861918449402, 0.46634626388549805, 0.060078199952840805 ], [ 0.35607048869132996, -0.628080427646637, -0.583847165107727 ], [ -0.3320299983024597, 0.45066675543785095, 0.4086134433746338 ], [ 0.1971586048603058, 0.4325065314769745, -0.1657574474811554 ], [ 0.42236703634262085, 0.34194502234458923, -0.10800988227128983 ], [ -0.28514528274536133, 0.49255257844924927, -0.40415048599243164 ], [ 0.37342503666877747, 0.251115620136261, -0.1221507266163826 ], [ 0.1947246789932251, -0.2927434742450714, 0.08308666944503784 ], [ -0.16506439447402954, 0.6205094456672668, 0.3409513235092163 ], [ 0.09286975115537643, -0.2584103047847748, 0.18216773867607117 ], [ 0.672235369682312, -0.6654970049858093, 0.05345252901315689 ], [ -0.1369667947292328, 0.017205530777573586, 0.36732080578804016 ], [ -0.4519277513027191, -0.24910694360733032, -0.15156228840351105 ], [ 0.12307354062795639, -0.15298078954219818, 0.07370603829622269 ], [ -0.08743420988321304, -0.12186805158853531, -0.13697892427444458 ], [ 0.02447246015071869, -0.4046521484851837, -0.053465861827135086 ], [ -0.009902619756758213, -0.05252851918339729, -0.20215670764446259 ], [ -0.16123156249523163, -0.10188335180282593, 0.2508165240287781 ] ]
null
[ [ -9.775525093078613, -0.6105729937553406, -0.14784400165081024 ], [ -0.6105729937553406, -5.643487930297852, -0.42236000299453735 ], [ -0.14784400165081024, -0.42236000299453735, -3.0244181156158447 ] ]
true
null
null
-80.40181
null
0.48006
0.947441
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:58:05
6289021610919327239599990095717644692217246183044931979061472651675368613838144301342115265771446152192470533959804382520110682735720246930099930435708258
PO_6289021610919327239599990
{"materials-project-id": "mp-10597", "temperature": 315, "hash": "12125371373539392620484177675986181439536267581609580449775364043104365556564145989438289935191621476638138105568257359142784084669494018144587940715446536", "id": "MD_1212537137353939262048417"}
MD_1212537137353939262048417
null
[ "Ag_iter_all_Ag_iter0_315_3_mp-10597_elastic_B222_dist03_4_4" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
12437483231630718604312696764360050930506501529888116234932320835955242078116450946584406949272660186625892377417112093547727614967579614394417495152628954
CO_1243748323163071860431269
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag24
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
24
[ [ -5.89218807220459, 0, 0 ], [ 2.946094036102295, 6.6336188316345215, 0 ], [ 2.94608998298645, -2.2112040519714355, -14.409299850463867 ] ]
[ [ -2.862952947616577, 0.0748319998383522, -0.11061400175094604 ], [ -1.3432879447937012, -0.8371930122375488, -7.2904157638549805 ], [ -1.4414769411087036, 2.655787944793701, -0.057913001626729965 ], [ 0.07322999835014343, 1.776955008506775, -7.2688140869140625 ], [ -5.794954776763916, 0.017084000632166862, -0.09825100004673004 ], [ 1.5932660102844238, -0.7674300074577332, -7.312211036682129 ], [ -4.321631908416748, 2.617121934890747, -0.08262400329113007 ], [ -2.9188809394836426, 1.7119330167770386, -7.268579959869385 ], [ 0.02586599998176098, 1.6639920473098755, -2.4747579097747803 ], [ 1.5062839984893799, 0.7225229740142822, -9.666696548461914 ], [ 1.529373049736023, 4.207057952880859, -2.4447410106658936 ], [ 3.0580570697784424, 3.4064691066741943, -9.67752456665039 ], [ -2.854408025741577, 1.641029953956604, -2.497637987136841 ], [ -1.3784819841384888, 0.8091909885406494, -9.674456596374512 ], [ -1.3685250282287598, 4.20393705368042, -2.4784960746765137 ], [ 0.032175999134778976, 3.4543681144714355, -9.626153945922852 ], [ 0.11444800347089767, -0.020942000672221184, -4.954078197479248 ], [ 1.5783580541610718, -0.9111829996109009, -12.015251159667969 ], [ 1.5224920511245728, 2.5283310413360596, -4.848557949066162 ], [ 3.106956958770752, 1.6440119743347168, -12.023269653320312 ], [ -2.890256881713867, -0.01477499958127737, -4.848468780517578 ], [ -1.3902770280838013, -0.8104159832000732, -12.064092636108398 ], [ -1.3627500534057617, 2.515533924102783, -4.8642168045043945 ], [ 0.07698799669742584, 1.7523189783096313, -12.102821350097656 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
6023811872525434291526748907279178167006134384142397687717100898241000692025901801621110965560056504232292991372063072652686423420707384022879507861607746
1
VASP
DFT-PBE
null
[ [ 0.0452413484454155, -0.1814616173505783, 0.1791054755449295 ], [ -0.09492658823728561, -0.1794535219669342, -0.11519882082939148 ], [ 0.1642579287290573, 0.09945566952228546, -0.0021911601070314646 ], [ -0.08175115287303925, 0.004021789878606796, -0.12931512296199799 ], [ -0.04369967058300972, -0.05955003947019577, 0.1649741381406784 ], [ -0.002723919926211238, -0.4789286255836487, 0.002257369924336672 ], [ -0.152422696352005, 0.2243701070547104, -0.2005341351032257 ], [ 0.20657894015312195, 0.145591601729393, -0.050238750874996185 ], [ 0.18191511929035187, -0.07223349064588547, 0.07934296131134033 ], [ 0.09836637228727341, 0.31908586621284485, -0.1805345118045807 ], [ 0.08048936724662781, 0.2760222256183624, -0.06731531023979187 ], [ -0.16062499582767487, 0.1429305225610733, -0.003226859960705042 ], [ -0.13872021436691284, 0.10051807016134262, 0.07145874202251434 ], [ -0.057488709688186646, 0.07825484126806259, 0.115642249584198 ], [ -0.10372768342494965, 0.33488500118255615, -0.042331911623477936 ], [ 0.14356231689453125, 0.14282619953155518, -0.0874675065279007 ], [ -0.11436990648508072, -0.1361962854862213, 0.2701111137866974 ], [ -0.04726884886622429, -0.31764423847198486, 0.05907199904322624 ], [ 0.1420375257730484, 0.1371045708656311, 0.016734709963202477 ], [ -0.35839229822158813, 0.1615048199892044, -0.22761045396327972 ], [ 0.14883753657341003, -0.20876829326152802, 0.0053355698473751545 ], [ 0.12856096029281616, -0.6200391054153442, 0.25668999552726746 ], [ -0.1940971165895462, 0.0967678502202034, -0.041548289358615875 ], [ 0.20922812819480896, -0.009473100304603577, -0.07380302995443344 ] ]
null
[ [ -20.03118324279785, -0.2178889960050583, 0.7195320129394531 ], [ -0.2178889960050583, -20.21294403076172, -1.1907089948654175 ], [ 0.7195320129394531, -1.1907089948654175, -16.42436981201172 ] ]
true
null
null
-57.759842
null
0.282854
0.683276
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:15:23
6413175311164164421497973454122717566515819025833004205575620929743042542744452872952711370272635483527093045860899627359938880419026102294956732553870899
PO_6413175311164164421497973
{"materials-project-id": "mp-989737", "temperature": 1260, "hash": "7369907572514802664472459792656479822350432190284584914985299482512071508250441675821061406089948279795071975091192420951258952297780368277524012689188713", "id": "MD_7369907572514802664472459"}
MD_7369907572514802664472459
null
[ "Ag_iter_all_Ag_iter0_1260_0_mp-989737_elastic_B222_dist03_2_11" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
5506463430730438147750189565420360502718108645238708563447454381977603360679677436820065599935828577726503006954951872648776335410074133005946558580121341
CO_5506463430730438147750189
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag64
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
64
[ [ 6.9874677658081055, 0, 0 ], [ 0, 8.980161666870117, -2.6940488815307617 ], [ 0, 0, 19.95984649658203 ] ]
[ [ 1.7468669414520264, 0, 3.5797390937805176 ], [ 1.7468669414520264, 0, 13.559661865234375 ], [ 1.7468669414520264, 4.490080833435059, 3.5797390937805176 ], [ 1.7468669414520264, 4.490080833435059, 13.559661865234375 ], [ 5.240601062774658, 0, 3.5797390937805176 ], [ 5.240601062774658, 0, 13.559661865234375 ], [ 5.240601062774658, 4.490080833435059, 3.5797390937805176 ], [ 5.240601062774658, 4.490080833435059, 13.559661865234375 ], [ 0, 0, 1.410202980041504 ], [ 0, 0, 11.390146255493164 ], [ 0, 4.490080833435059, 1.410202980041504 ], [ 0, 4.490080833435059, 11.390146255493164 ], [ 3.4937338829040527, 0, 1.410202980041504 ], [ 3.4937338829040527, 0, 11.390146255493164 ], [ 3.4937338829040527, 4.490080833435059, 1.410202980041504 ], [ 3.4937338829040527, 4.490080833435059, 11.390146255493164 ], [ 1.7468669414520264, 2.245039939880371, 8.569700241088867 ], [ 1.7468669414520264, 2.245039939880371, 18.54964256286621 ], [ 1.7468669414520264, 6.73512077331543, 8.569700241088867 ], [ 1.7468669414520264, 6.73512077331543, -1.410202980041504 ], [ 5.240601062774658, 2.245039939880371, 8.569700241088867 ], [ 5.240601062774658, 2.245039939880371, 18.54964256286621 ], [ 5.240601062774658, 6.73512077331543, 8.569700241088867 ], [ 5.240601062774658, 6.73512077331543, -1.410202980041504 ], [ 0, 2.245039939880371, 6.400184154510498 ], [ 0, 2.245039939880371, 16.380107879638672 ], [ 0, 6.73512077331543, 6.400184154510498 ], [ 0, 6.73512077331543, 16.380107879638672 ], [ 3.4937338829040527, 2.245039939880371, 6.400184154510498 ], [ 3.4937338829040527, 2.245039939880371, 16.380107879638672 ], [ 3.4937338829040527, 6.73512077331543, 6.400184154510498 ], [ 3.4937338829040527, 6.73512077331543, 16.380107879638672 ], [ 0, 0, 8.569700241088867 ], [ 0, 0, 18.54964256286621 ], [ 0, 4.490080833435059, 8.569700241088867 ], [ 0, 4.490080833435059, 18.54964256286621 ], [ 3.4937338829040527, 0, 8.569700241088867 ], [ 3.4937338829040527, 0, 18.54964256286621 ], [ 3.4937338829040527, 4.490080833435059, 8.569700241088867 ], [ 3.4937338829040527, 4.490080833435059, 18.54964256286621 ], [ 1.7468669414520264, 0, 6.400184154510498 ], [ 1.7468669414520264, 0, 16.380107879638672 ], [ 1.7468669414520264, 4.490080833435059, 6.4001851081848145 ], [ 1.7468669414520264, 4.490080833435059, 16.380107879638672 ], [ 5.240601062774658, 0, 6.400184154510498 ], [ 5.240601062774658, 0, 16.380107879638672 ], [ 5.240601062774658, 4.490080833435059, 6.4001851081848145 ], [ 5.240601062774658, 4.490080833435059, 16.380107879638672 ], [ 0, 2.245039939880371, 3.579737901687622 ], [ 0, 2.245039939880371, 13.559660911560059 ], [ 0, 6.73512077331543, 3.579737901687622 ], [ 0, 6.73512077331543, 13.559660911560059 ], [ 3.4937338829040527, 2.245039939880371, 3.579737901687622 ], [ 3.4937338829040527, 2.245039939880371, 13.559660911560059 ], [ 3.4937338829040527, 6.73512077331543, 3.579737901687622 ], [ 3.4937338829040527, 6.73512077331543, 13.559660911560059 ], [ 1.7468669414520264, 2.245039939880371, 1.410202980041504 ], [ 1.7468669414520264, 2.245039939880371, 11.390146255493164 ], [ 1.7468669414520264, 6.73512077331543, 1.410202980041504 ], [ 1.7468669414520264, 6.73512077331543, 11.390146255493164 ], [ 5.240601062774658, 2.245039939880371, 1.410202980041504 ], [ 5.240601062774658, 2.245039939880371, 11.390146255493164 ], [ 5.240601062774658, 6.73512077331543, 1.410202980041504 ], [ 5.240601062774658, 6.73512077331543, 11.390146255493164 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
7408526806594775675694551170701361321316260577876997377687074560739085423339752586967407589671405236486749419786071431268383295344771360770852100913643585
1
VASP
DFT-PBE
null
[ [ 1.999999987845058e-8, 3.828845739364624, -0.7410665154457092 ], [ 0, 3.828742027282715, -0.7410211563110352 ], [ 0, -0.00289471005089581, 0.34370264410972595 ], [ 0, -0.0028929600957781076, 0.3437712788581848 ], [ 9.99999993922529e-9, 3.828845739364624, -0.7410664558410645 ], [ -1.999999987845058e-8, 3.8287417888641357, -0.7410211563110352 ], [ -9.99999993922529e-9, -0.002894769888371229, 0.3437027037143707 ], [ 1.999999987845058e-8, -0.0028929400723427534, 0.3437712490558624 ], [ -1.999999987845058e-8, -0.04360821098089218, -0.28304144740104675 ], [ 9.99999993922529e-9, -0.04362431913614273, -0.2831732928752899 ], [ 9.99999993922529e-9, -0.05770060047507286, -0.3512198328971863 ], [ 1.999999987845058e-8, -0.05769943818449974, -0.35135525465011597 ], [ 2.999999892949745e-8, -0.04360821098089218, -0.28304144740104675 ], [ -9.99999993922529e-9, -0.04362434148788452, -0.2831733226776123 ], [ 9.99999993922529e-9, -0.05770067870616913, -0.3512198030948639 ], [ -3.999999975690116e-8, -0.05769943818449974, -0.3513552248477936 ], [ -1.999999987845058e-8, 0.05773834139108658, 0.3515980839729309 ], [ 0, 0.057738661766052246, 0.3514588475227356 ], [ 0, 0.043649718165397644, 0.28336504101753235 ], [ 9.99999993922529e-9, 0.04363261163234711, 0.283229261636734 ], [ -5.000000058430487e-8, 0.057738371193408966, 0.3515980541706085 ], [ 0, 0.05773865059018135, 0.3514588177204132 ], [ 0, 0.043649688363075256, 0.28336504101753235 ], [ 9.99999993922529e-9, 0.043632589280605316, 0.283229261636734 ], [ 1.999999987845058e-8, 0.0028255500365048647, -0.34398436546325684 ], [ -1.999999987845058e-8, 0.002827140036970377, -0.3439168632030487 ], [ 1.999999987845058e-8, -3.828817367553711, 0.7408066987991333 ], [ 1.999999987845058e-8, -3.8289222717285156, 0.7408496141433716 ], [ 2.999999892949745e-8, 0.002825570059940219, -0.3439843952655792 ], [ 3.999999975690116e-8, 0.0028270799666643143, -0.3439168930053711 ], [ 1.999999987845058e-8, -3.828817367553711, 0.7408066391944885 ], [ -9.99999993922529e-9, -3.8289220333099365, 0.7408495545387268 ], [ -1.999999987845058e-8, 3.8287405967712402, -0.7410250306129456 ], [ -1.999999987845058e-8, 3.828843593597412, -0.7411494255065918 ], [ 0, -0.0028939200565218925, 0.34376874566078186 ], [ -9.99999993922529e-9, -0.0028951100539416075, 0.3436293303966522 ], [ 2.999999892949745e-8, 3.8287405967712402, -0.7410249710083008 ], [ 9.99999993922529e-9, 3.828843593597412, -0.7411494255065918 ], [ 0, -0.0028939400799572468, 0.34376874566078186 ], [ -1.999999987845058e-8, -0.002895140089094639, 0.3436293303966522 ], [ -1.999999987845058e-8, -0.04362777993083, -0.2831781208515167 ], [ 3.999999975690116e-8, -0.043617211282253265, -0.28311482071876526 ], [ -1.999999987845058e-8, -0.05769957974553108, -0.351358562707901 ], [ -9.99999993922529e-9, -0.05770089104771614, -0.35129159688949585 ], [ -9.99999993922529e-9, -0.043627798557281494, -0.2831781804561615 ], [ 0, -0.04361721873283386, -0.28311482071876526 ], [ -1.999999987845058e-8, -0.05769956856966019, -0.351358562707901 ], [ 1.999999987845058e-8, -0.05770089104771614, -0.35129159688949585 ], [ -9.99999993922529e-9, 0.05773907154798508, 0.3515315055847168 ], [ 0, 0.057738348841667175, 0.35160037875175476 ], [ -9.99999993922529e-9, 0.0436420701444149, 0.2833041846752167 ], [ -3.999999975690116e-8, 0.043652668595314026, 0.2833680808544159 ], [ 2.999999892949745e-8, 0.05773913115262985, 0.3515315055847168 ], [ 2.999999892949745e-8, 0.057738348841667175, 0.3516003489494324 ], [ 2.999999892949745e-8, 0.043642058968544006, 0.2833041846752167 ], [ -1.999999987845058e-8, 0.043652649968862534, 0.2833680510520935 ], [ 0, 0.002826839918270707, -0.3438451290130615 ], [ 1.999999987845058e-8, 0.002827069954946637, -0.3439803123474121 ], [ 5.000000058430487e-8, -3.8289198875427246, 0.7409324049949646 ], [ -9.99999993922529e-9, -3.8288159370422363, 0.7408106327056885 ], [ -2.999999892949745e-8, 0.0028268599417060614, -0.3438451588153839 ], [ -1.999999987845058e-8, 0.0028270198963582516, -0.34398022294044495 ], [ -5.000000058430487e-8, -3.8289198875427246, 0.7409324645996094 ], [ -1.999999987845058e-8, -3.8288159370422363, 0.7408106327056885 ] ]
null
[ [ -10.847932815551758, 0, 0 ], [ 0, 60.56515121459961, -19.09069061279297 ], [ 0, -19.09069061279297, 7.421597957611084 ] ]
true
null
null
-156.01506
null
1.221601
3.89995
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:37:56
7758338066215384899440699999319571246856936829457749213878283637480044060283068029212358029872443712239700573851735113103697918997089419441483750915096658
PO_7758338066215384899440699
{"temperature": 1260, "hash": "793708955579570757800968982051693420000843082157434399235740643094350109414342465319324642664231091423434192389540113951748090679376932895685941263591506", "id": "MD_7937089555795707578009689"}
MD_7937089555795707578009689
null
[ "Ag_iter_all_Ag_iter0_315_4_eI8KAHKA9NeQjf48uVhI3OmTw2An_elastic_B222_dist03_9_13", "Ag_iter_all_Ag_iter0_1260_4_eI8KAHKA9NeQjf48uVhI3OmTw2An_elastic_B222_dist03_9_8" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
3346157903262771238893347896446412610466186998137900693361916336248421966940339071921768429679802290550516225536883810061770131622926677974593427774978985
CO_3346157903262771238893347
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 10.228272438049316, 0, 0 ], [ -1.7715890407562256, 5.9052958488464355, 0 ], [ 0, 0, 9.596641540527344 ] ]
[ [ 2.4642889499664307, 0.2154030054807663, 3.5972321033477783 ], [ 2.227036952972412, 0.17208899557590485, 8.720073699951172 ], [ 1.457231044769287, 3.404046058654785, 3.346118927001953 ], [ 1.4587349891662598, 3.4451611042022705, 8.505880355834961 ], [ 6.049742221832275, 4.630727767944336, 3.5584239959716797 ], [ 6.05075216293335, 4.836111068725586, 8.423723220825195 ], [ 7.022771835327148, 1.7338080406188965, 3.445141077041626 ], [ 6.97355318069458, 1.8054150342941284, 8.625677108764648 ], [ 3.7905499935150146, 1.0008100271224976, 0.8338090181350708 ], [ 5.554303169250488, 1.4454070329666138, 5.904636859893799 ], [ 3.2017109394073486, 3.7047879695892334, 1.2312500476837158 ], [ 4.33237886428833, 4.289018154144287, 5.870398044586182 ], [ 8.660120010375977, 2.563049077987671, 1.3212159872055054 ], [ -0.14814700186252594, 2.6454660892486572, 5.962256908416748 ], [ 7.94388484954834, 5.421173095703125, 1.1484010219573975 ], [ 0.8771880269050598, 0.3251290023326874, 6.011617183685303 ], [ 3.3717410564422607, 5.539791107177734, 3.559843063354492 ], [ 3.14534592628479, 5.171276092529297, 8.339561462402344 ], [ 4.440725803375244, 2.21282696723938, 3.561889886856079 ], [ 4.37436580657959, 2.537389039993286, 8.173822402954102 ], [ 9.581583023071289, 1.150331974029541, 3.55747389793396 ], [ -0.21901200711727142, 0.9729999899864197, 8.409896850585938 ], [ 8.633271217346191, 4.452264785766602, 3.9646658897399902 ], [ 8.942109107971191, 3.783914089202881, 8.351434707641602 ], [ 6.328050136566162, 0.18918900191783905, 1.0644880533218384 ], [ 7.9251389503479, 0.41662800312042236, 5.7356791496276855 ], [ 5.840217113494873, 3.2402219772338867, 1.4565809965133667 ], [ 7.494185924530029, 3.6847379207611084, 6.159462928771973 ], [ 1.1578609943389893, 1.9849549531936646, 1.1781530380249023 ], [ 2.7185280323028564, 2.0782549381256104, 5.942738056182861 ], [ 0.2032870054244995, 4.84051513671875, 1.4784519672393799 ], [ 1.5769809484481812, 4.686546802520752, 6.106212139129639 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
2696466903596183191025650159991634764962240584155224631635713170311412074119729016336389073151927302407228486142776590085712143544699691425272424531099172
1
VASP
DFT-PBE
null
[ [ -0.266525000333786, 1.1754076480865479, 1.1476534605026245 ], [ -0.4258447289466858, -0.25883299112319946, -2.16109561920166 ], [ 0.11622189730405807, -0.3749949336051941, 1.7790393829345703 ], [ -1.3696644306182861, -2.2537319660186768, 0.07923257350921631 ], [ -0.45564794540405273, 0.7502189874649048, 0.6111414432525635 ], [ 0.20321761071681976, 0.05880982056260109, 0.06047844886779785 ], [ 0.31857410073280334, 0.2198784053325653, 0.16119201481342316 ], [ 0.36017468571662903, 0.02526679076254368, -0.6387888789176941 ], [ 1.1634224653244019, 0.5971445441246033, 1.7266910076141357 ], [ -0.661832869052887, -0.02881520986557007, 0.5912991166114807 ], [ -0.02776321955025196, 0.5370434522628784, -0.08991371840238571 ], [ 0.461755633354187, -0.1868167370557785, 0.14937442541122437 ], [ -0.18681955337524414, -0.08039504289627075, -0.22806252539157867 ], [ -0.8001171350479126, 0.8150877952575684, -0.15793102979660034 ], [ -1.3612549304962158, 0.13495756685733795, 0.04757921025156975 ], [ -0.352461040019989, -2.350813865661621, -0.009088000282645226 ], [ 0.048876240849494934, -0.7801212668418884, 0.024101490154862404 ], [ 2.063554286956787, 2.2728078365325928, -0.13902702927589417 ], [ -1.543906331062317, 1.0421067476272583, -0.09706991910934448 ], [ -0.3608102798461914, 0.05419958010315895, 0.33115774393081665 ], [ 1.097840428352356, 0.18005849421024323, -0.08615782856941223 ], [ -1.4288685321807861, 0.5457667708396912, -0.011351349763572216 ], [ 1.3797715902328491, -0.6638616919517517, -1.0130832195281982 ], [ 0.10913307219743729, 0.48144596815109253, 0.6389542818069458 ], [ 1.055534839630127, -0.17310498654842377, 0.3958215117454529 ], [ 1.3628212213516235, 0.09241627156734467, 0.8633826375007629 ], [ 0.4728390872478485, -0.4507097005844116, -2.0431880950927734 ], [ -1.231787919998169, -0.35666313767433167, 0.15955917537212372 ], [ -0.5972727537155151, -1.2850122451782227, -0.14406679570674896 ], [ 0.5585089921951294, 0.3305060565471649, -0.14431169629096985 ], [ 0.37316250801086426, -1.1390336751937866, -1.010440468788147 ], [ -0.07463839650154114, 1.0694468021392822, -0.7922000885009766 ] ]
null
[ [ 26.50519561767578, 4.593263149261475, 2.883552074432373 ], [ 4.593263149261475, 12.370952606201172, -0.06164899840950966 ], [ 2.883552074432373, -0.06164899840950966, 14.048012733459473 ] ]
true
null
null
-81.431839
null
1.337319
3.072986
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:53:13
2834257051030016615914129379814685805410592992307755718964267673380880604949124550150213652997020689158337990564348767968110292605579918308481352585944893
PO_2834257051030016615914129
{"materials-project-id": "mp-10597", "temperature": 1260, "hash": "13286679212619921099003614589661135797502845301679723817575449411011993163331085690675936048892081785590016785954832167051919897906318395360960558655412066", "id": "MD_1328667921261992109900361"}
MD_1328667921261992109900361
null
[ "Ag_iter_all_Ag_iter2_3_mp-10597_elastic_B222_dist03_7_1260_4" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
8919177873935397734905225616953924562184936460513454525649496239744673437149946080360188895519003672592613667529510357748117860858687356094216749946634552
CO_8919177873935397734905225
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag31
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
31
[ [ 8.248344421386719, 0, 0 ], [ 0, 8.248344421386719, 0 ], [ 0, 0, 8.248344421386719 ] ]
[ [ 0.08523300290107727, 2.1216249465942383, 6.024199962615967 ], [ 0.8609750270843506, 5.935253143310547, 2.0100560188293457 ], [ 8.078951835632324, 6.260007858276367, 6.453668117523193 ], [ 3.9111480712890625, 2.268181085586548, 2.1870040893554688 ], [ 4.216300964355469, 2.358628988265991, 6.134796142578125 ], [ 4.335147857666016, 6.475491046905518, 2.151392936706543 ], [ 4.245891094207764, 6.483549118041992, 6.221218109130859 ], [ 0.009889000095427036, 8.011262893676758, 0.2805260121822357 ], [ 0.31764501333236694, 8.156147956848145, 4.078010082244873 ], [ 8.227733612060547, 3.8268110752105713, 7.974750995635986 ], [ 0.07657100260257721, 4.010536193847656, 4.0392842292785645 ], [ 4.3500518798828125, 0.22458699345588684, 8.104900360107422 ], [ 4.391541957855225, 0.1786549985408783, 4.179948806762695 ], [ 3.7761170864105225, 4.206108093261719, 0.5871840119361877 ], [ 4.267168998718262, 4.4607977867126465, 3.9415910243988037 ], [ 1.9170860052108765, 2.185636043548584, 0.017689000815153122 ], [ 2.1223020553588867, 2.1300408840179443, 4.201909065246582 ], [ 2.1492929458618164, 6.161771774291992, 8.018688201904297 ], [ 2.1601009368896484, 6.104004859924316, 4.182580947875977 ], [ 6.273430824279785, 2.075390100479126, 0.08245400339365005 ], [ 5.92049503326416, 2.319766044616699, 4.053703784942627 ], [ 6.139078140258789, 6.017329216003418, 0.06921300292015076 ], [ 6.336198806762695, 6.240316867828369, 4.106954097747803 ], [ 2.2657721042633057, 0.23751899600028992, 2.0910820960998535 ], [ 2.1775739192962646, 0.37000399827957153, 6.169322967529297 ], [ 0.06226599961519241, 1.8840049505233765, 2.065325975418091 ], [ 2.2098729610443115, 4.294957160949707, 6.15987491607666 ], [ 6.2181267738342285, 0.18390600383281708, 2.2575559616088867 ], [ 6.419047832489014, 0.05898300185799599, 6.180618762969971 ], [ 6.156579971313477, 4.258655071258545, 2.214582920074463 ], [ 6.096938133239746, 4.364576816558838, 5.916905879974365 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
7154698756313921887007657453679769371351611130199932887153806075512633074847161821696722068462309193727293985756912661829108140690428936711847029464067725
1
VASP
DFT-PBE
null
[ [ -0.7298668622970581, -0.532051682472229, -0.21873246133327484 ], [ -1.383412480354309, -0.4231151044368744, -0.27154216170310974 ], [ 1.049926996231079, -0.49424219131469727, -0.928196370601654 ], [ 0.7256618738174438, -0.6761003136634827, -0.047232918441295624 ], [ -0.15758535265922546, -0.24187582731246948, 0.8074977397918701 ], [ -0.8692423105239868, 0.20010191202163696, -0.6182509064674377 ], [ -0.21721896529197693, -0.4546654224395752, -0.26080629229545593 ], [ 0.02010912075638771, 0.41193878650665283, -0.1833501011133194 ], [ -0.7013027667999268, -0.11349601298570633, 0.15377016365528107 ], [ -0.5072667002677917, 2.043134927749634, 0.9050324559211731 ], [ 0.06612077355384827, 0.6094392538070679, -0.13149751722812653 ], [ -0.6302152872085571, -0.187135249376297, 0.6074872016906738 ], [ -1.2048207521438599, -0.5109185576438904, 0.5075024366378784 ], [ 0.3787377178668976, 0.6865741610527039, -1.13731849193573 ], [ -1.7469090223312378, -0.42465728521347046, 0.7980806231498718 ], [ 1.1226106882095337, -0.6690482497215271, 0.05271594971418381 ], [ 0.17242857813835144, 0.6577392816543579, -0.5164487957954407 ], [ 0.2676383852958679, 1.1193108558654785, -0.04852448031306267 ], [ 0.3779822289943695, 0.7723466753959656, 0.8262855410575867 ], [ -0.28855568170547485, 0.22295765578746796, -0.09370846301317215 ], [ 1.6459039449691772, -0.45744290947914124, 0.25532305240631104 ], [ -0.10516604036092758, 0.133347287774086, 0.19137440621852875 ], [ 0.8294032216072083, 1.077989935874939, -0.24571822583675385 ], [ -0.043206099420785904, -1.162339687347412, -0.318459689617157 ], [ 0.17275895178318024, -1.3442999124526978, 0.5822341442108154 ], [ -0.08026035875082016, 1.0504521131515503, 0.3391985595226288 ], [ -0.0939585268497467, -0.6953151226043701, -0.09333904087543488 ], [ 0.355715811252594, -0.22740575671195984, -0.6857346296310425 ], [ -0.23976513743400574, 0.6328787803649902, -0.08003018796443939 ], [ 1.2960302829742432, -0.30021440982818604, -1.555593490600586 ], [ 0.5177233219146729, -0.7066648006439209, 1.4072171449661255 ] ]
null
[ [ 16.099422454833984, 0.7155089974403381, -1.4048030376434326 ], [ 0.7155100107192993, 20.310327529907227, -2.943049907684326 ], [ -1.4048030376434326, -2.943049907684326, 18.901527404785156 ] ]
true
null
null
-79.120789
null
1.131261
2.291463
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:19:55
1290877263174495134712676186487947744594097939614552883908254267874549772939046067442984593667763112713955332870579176003931111052263477560649406405820106
PO_1290877263174495134712676
{"materials-project-id": "mp-124", "temperature": 1260, "hash": "8328333280534599668480665244495013534205131916250553748395247603575458621133451557343901170867215808609131575955333758669127640608507517902470598063908496", "id": "MD_8328333280534599668480665"}
MD_8328333280534599668480665
null
[ "Ag_iter_all_Ag_iter2_1_mp-124_vacancies_Vac_0_1260_16" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
106661947043028158701522782502286039432581685042979339456472062959477927223118902237984278107157256523642199324124425925093433867927596286372736705377950
CO_1066619470430281587015227
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag64
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
64
[ [ 9.083707809448242, 0, 0 ], [ 0, 8.980161666870117, 0 ], [ 0, 0, 19.95984649658203 ] ]
[ [ 1.7497819662094116, 0.023798000067472458, 3.5605978965759277 ], [ 1.7834190130233765, 8.960104942321777, 13.559453010559082 ], [ 1.712939977645874, 4.532783031463623, 3.599807024002075 ], [ 1.7428209781646729, 4.513675212860107, 13.574647903442383 ], [ 5.254423141479492, 8.962393760681152, 3.568324089050293 ], [ 5.270761013031006, 0.030337000265717506, 13.542611122131348 ], [ 5.254792213439941, 4.504973888397217, 3.581221103668213 ], [ 5.203880786895752, 4.466938018798828, 13.573472023010254 ], [ 9.055767059326172, 8.972289085388184, 1.4035849571228027 ], [ 9.061119079589844, 8.906400680541992, 11.393157958984375 ], [ 9.077777862548828, 4.474506855010986, 1.4253309965133667 ], [ 0.03438299894332886, 4.510443210601807, 11.385112762451172 ], [ 3.5139191150665283, 8.95556640625, 1.3860100507736206 ], [ 3.515932083129883, 8.968868255615234, 11.385868072509766 ], [ 3.5232200622558594, 4.472202777862549, 1.3999420404434204 ], [ 3.470952033996582, 4.5446600914001465, 11.42065143585205 ], [ 1.7509020566940308, 2.2256898880004883, 8.501168251037598 ], [ 1.7441649436950684, 2.1983089447021484, 18.58308219909668 ], [ 1.7042059898376465, 6.712907791137695, 8.57738971710205 ], [ 1.7845629453659058, 6.688815116882324, 18.579666137695312 ], [ 5.202911853790283, 2.230020046234131, 8.57596206665039 ], [ 5.222200870513916, 2.271003007888794, 18.54669189453125 ], [ 5.242553234100342, 6.703734874725342, 8.565007209777832 ], [ 5.217959880828857, 6.766520977020264, 18.521366119384766 ], [ 9.027471542358398, 2.281697988510132, 6.377737045288086 ], [ 0.013497999869287014, 2.2692201137542725, 16.338802337646484 ], [ 0.01572199910879135, 6.746139049530029, 6.411794185638428 ], [ 0.0110489996150136, 6.746657848358154, 16.37358283996582 ], [ 3.5043210983276367, 2.250749111175537, 6.411693096160889 ], [ 3.4822819232940674, 2.2552309036254883, 16.390159606933594 ], [ 3.5002241134643555, 6.727848052978516, 6.4117841720581055 ], [ 3.5099799633026123, 6.749651908874512, 16.369983673095703 ], [ 0.006159000098705292, 0.054065998643636703, 8.579560279846191 ], [ 9.065587043762207, 0.004935999866575003, 18.525455474853516 ], [ 9.069607734680176, 4.534761905670166, 8.617124557495117 ], [ 0.011319000273942947, 4.4477667808532715, 18.56260871887207 ], [ 3.502626895904541, 8.971193313598633, 8.592082023620605 ], [ 3.510132074356079, 0.01906299963593483, 18.56905746459961 ], [ 3.545753002166748, 4.4829559326171875, 8.570476531982422 ], [ 3.4752519130706787, 4.45069694519043, 18.53455352783203 ], [ 1.7380009889602661, 0.023303000256419182, 6.373540878295898 ], [ 1.7579009532928467, 8.952798843383789, 16.344520568847656 ], [ 1.7001750469207764, 4.479392051696777, 6.4422287940979 ], [ 1.757451057434082, 4.481266975402832, 16.367040634155273 ], [ 5.29315710067749, 0.0038670001085847616, 6.40387487411499 ], [ 5.238680839538574, 0.015023999847471714, 16.435405731201172 ], [ 5.255352020263672, 4.4991679191589355, 6.426791191101074 ], [ 5.21238899230957, 4.5504889488220215, 16.384265899658203 ], [ 9.070587158203125, 2.2629311084747314, 3.609879970550537 ], [ 9.06930923461914, 2.2027010917663574, 13.529194831848145 ], [ 9.083403587341309, 6.712040901184082, 3.5685019493103027 ], [ 0.003344000084325671, 6.770218849182129, 13.540122985839844 ], [ 3.4938440322875977, 2.225980043411255, 3.5465199947357178 ], [ 3.4683940410614014, 2.2545359134674072, 13.556360244750977 ], [ 3.481679916381836, 6.753282070159912, 3.5919361114501953 ], [ 3.503278970718384, 6.718689918518066, 13.551918983459473 ], [ 1.781411051750183, 2.2904601097106934, 1.3977570533752441 ], [ 1.7466059923171997, 2.2194840908050537, 11.388097763061523 ], [ 1.7568390369415283, 6.737730026245117, 1.3827370405197144 ], [ 1.750512957572937, 6.731082916259766, 11.403319358825684 ], [ 5.2636260986328125, 2.214266061782837, 1.4312889575958252 ], [ 5.203464984893799, 2.248450994491577, 11.402336120605469 ], [ 5.2249908447265625, 6.723259925842285, 1.3842350244522095 ], [ 5.251871109008789, 6.705183982849121, 11.406620025634766 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
10466407991072651042442767136695208622923995570905717015361699147227788033471654204817775086628241160518750631240684342212125845900914547407759662870250891
1
VASP
DFT-PBE
null
[ [ -0.19231078028678894, -0.07592996954917908, 0.22060319781303406 ], [ -0.1797925978899002, 0.07173305004835129, 0.20015768706798553 ], [ 0.1235324963927269, -0.19954049587249756, 0.26527461409568787 ], [ -0.23858891427516937, -0.1264030784368515, 0.3283497095108032 ], [ 0.05218354985117912, 0.02012111060321331, -0.022812139242887497 ], [ -0.0038260899018496275, -0.03721436858177185, 0.059307560324668884 ], [ -0.010954570025205612, -0.01779283955693245, -0.013124779798090458 ], [ 0.1432340443134308, -0.002824879949912429, -0.005206129979342222 ], [ 0.05057813972234726, 0.07201609760522842, 0.04911287873983383 ], [ -0.019798630848526955, 0.12379389256238937, 0.09485188126564026 ], [ -0.07436618208885193, 0.04924194887280464, 0.01657019928097725 ], [ -0.0736495777964592, -0.07663726806640625, 0.12420196831226349 ], [ 0.03345661982893944, 0.10318197309970856, -0.17859986424446106 ], [ 0.10260684788227081, -0.04686585068702698, -0.26951563358306885 ], [ 0.06571377068758011, 0.08284693211317062, -0.1935376673936844 ], [ 0.11311238259077072, -0.27050530910491943, -0.4762623906135559 ], [ -0.16503052413463593, 0.1952221840620041, 0.525396466255188 ], [ -0.18925639986991882, 0.055046819150447845, 0.10184814780950546 ], [ 0.11244338750839233, 0.16015255451202393, 0.33222293853759766 ], [ -0.21922530233860016, 0.17240099608898163, 0.06519994139671326 ], [ 0.1887633502483368, -0.03522282838821411, 0.030781889334321022 ], [ 0.1522584855556488, -0.04370797052979469, 0.0326777882874012 ], [ 0.11702830344438553, 0.10725569725036621, 0.017667919397354126 ], [ 0.09619300067424774, -0.10550206899642944, 0.06176391988992691 ], [ -0.06467942148447037, -0.07927264273166656, 0.16652381420135498 ], [ 0.04691154137253761, -0.08319398760795593, 0.14541204273700714 ], [ -0.12208280712366104, 0.02996004931628704, -0.07323119789361954 ], [ 0.01042054034769535, -0.06579624116420746, 0.10764799267053604 ], [ 0.18813426792621613, 0.0029138699173927307, -0.5703349113464355 ], [ 0.10777217894792557, -0.04697820171713829, -0.3566793203353882 ], [ 0.007029749918729067, 0.06783489882946014, -0.2740812301635742 ], [ -0.06061543896794319, 0.026711970567703247, -0.34905582666397095 ], [ -0.05202319100499153, -0.11681873351335526, -0.08487944304943085 ], [ 0.022011559456586838, -0.1125868409872055, -0.07911144942045212 ], [ -0.11234068125486374, -0.17423243820667267, -0.1273062527179718 ], [ 0.010757219977676868, 0.0222416203469038, -0.07947692275047302 ], [ 0.033208541572093964, -0.13295480608940125, 0.08748757839202881 ], [ -0.06150088086724281, -0.07526767998933792, 0.21547150611877441 ], [ -0.1645502895116806, 0.007013009861111641, 0.38795074820518494 ], [ 0.12772610783576965, 0.08665308356285095, 0.41151607036590576 ], [ -0.07650633901357651, -0.022444870322942734, -0.18343102931976318 ], [ -0.11184672266244888, 0.13814030587673187, -0.08970700204372406 ], [ 0.04307958111166954, 0.028968829661607742, -0.3311888575553894 ], [ -0.16968931257724762, 0.1258240044116974, -0.243127703666687 ], [ -0.06829413026571274, -0.018567750230431557, 0.09726394712924957 ], [ 0.13055087625980377, 0.01885511912405491, -0.1521659642457962 ], [ 0.13506680727005005, -0.023560810834169388, -0.09380514174699783 ], [ 0.12394347786903381, -0.12459170073270798, 0.017756499350070953 ], [ 0.05105552822351456, -0.009759670123457909, -0.2539657652378082 ], [ 0.0010292299557477236, 0.03994914889335632, -0.0491211898624897 ], [ -0.06993536651134491, 0.1653367131948471, -0.04688718169927597 ], [ -0.1298704445362091, -0.03673209995031357, 0.05558982864022255 ], [ 0.13462874293327332, 0.1523989737033844, 0.4965578019618988 ], [ 0.0879838690161705, -0.05898929014801979, 0.3948668837547302 ], [ 0.1306019127368927, -0.04625849053263664, 0.22677630186080933 ], [ 0.18467272818088531, 0.12714551389217377, 0.39050716161727905 ], [ -0.30800512433052063, -0.22681774199008942, -0.17734457552433014 ], [ -0.1294298768043518, 0.013421770185232162, -0.45833390951156616 ], [ -0.139070525765419, -0.0484415702521801, -0.11190155893564224 ], [ -0.08192455768585205, 0.1116977408528328, -0.41344353556632996 ], [ 0.10171005874872208, 0.02003861963748932, -0.03275004029273987 ], [ 0.06360360234975815, 0.07286761701107025, -0.01292186975479126 ], [ 0.06124670058488846, -0.014215449802577496, 0.09879332035779953 ], [ 0.13752520084381104, 0.08384965360164642, -0.023305630311369896 ] ]
null
[ [ -25.03848648071289, 0.07422400265932083, 0.12635299563407898 ], [ 0.07422400265932083, -37.84090042114258, 0.0602089986205101 ], [ 0.126351997256279, 0.0602089986205101, -14.113933563232422 ] ]
true
null
null
-147.652145
null
0.246525
0.60057
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:18:06
12902298756540832807603574844750122771127550220073330957746236477912187310245086218575215257417949186296663327489862471609255311474499954971091728203517788
PO_1290229875654083280760357
{"temperature": 1260, "hash": "793708955579570757800968982051693420000843082157434399235740643094350109414342465319324642664231091423434192389540113951748090679376932895685941263591506", "id": "MD_7937089555795707578009689"}
MD_7937089555795707578009689
null
[ "Ag_iter_all_Ag_iter0_1260_4_eI8KAHKA9NeQjf48uVhI3OmTw2An_elastic_B222_dist03_0_7" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
10229197434184324354367029104198460862630886006788071454119522225406874088515132785589986654689519731211952937151983696311474735469767590434369125762971670
CO_1022919743418432435436702
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 8.321096420288086, 0, 0 ], [ 0, 8.321096420288086, 2.4963290691375732 ], [ 0, 0, 8.321096420288086 ] ]
[ [ 0.0020959998946636915, 2.093601942062378, 2.0715010166168213 ], [ 0.018250999972224236, 2.072005033493042, 6.241079807281494 ], [ 8.304886817932129, 6.190502166748047, 2.075032949447632 ], [ 8.319879531860352, 6.177969932556152, 6.232039928436279 ], [ 4.167323112487793, 2.0731000900268555, 2.0758368968963623 ], [ 4.175776958465576, 2.096798896789551, 6.233345031738281 ], [ 4.167737007141113, 6.177443981170654, 2.06630802154541 ], [ 4.142336845397949, 6.162374019622803, 6.234245777130127 ], [ 8.30774974822998, 0.06818799674510956, 8.334263801574707 ], [ 8.310030937194824, 0.038697000592947006, 4.179355144500732 ], [ 8.31865406036377, 4.151785850524902, 8.329394340515137 ], [ 0.017319999635219574, 4.169610023498535, 4.15891695022583 ], [ 4.17058801651001, 0.05903099849820137, 8.32612133026123 ], [ 4.172207832336426, 0.062199000269174576, 4.174540996551514 ], [ 4.175107955932617, 4.150784015655518, 8.317627906799316 ], [ 4.149700164794922, 4.186219215393066, 4.176856994628906 ], [ 2.0830509662628174, 2.072287082672119, 8.287856101989746 ], [ 2.0796151161193848, 2.0589160919189453, 4.177247047424316 ], [ 2.059278964996338, 6.164220809936523, 8.311405181884766 ], [ 2.100053071975708, 6.15496301651001, 4.162179946899414 ], [ 6.222708225250244, 2.0745410919189453, 8.32514762878418 ], [ 6.232277870178223, 2.0947210788726807, 4.160181999206543 ], [ 6.24213981628418, 6.1603779792785645, 8.305294036865234 ], [ 6.229666233062744, 6.187625885009766, 4.132132053375244 ], [ 2.0523290634155273, 0.08208200335502625, 2.0835120677948 ], [ 2.0879650115966797, 0.07775100320577621, 6.23541784286499 ], [ 2.0885980129241943, 4.164785861968994, 2.086760997772217 ], [ 2.085927963256836, 4.165071964263916, 6.23863410949707 ], [ 6.246551036834717, 0.07224400341510773, 2.1032700538635254 ], [ 6.235291957855225, 0.07058700174093246, 6.261676788330078 ], [ 6.244185924530029, 4.155935764312744, 2.0875699520111084 ], [ 6.249345779418945, 4.166729927062988, 6.237165927886963 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
3355629252156072103526746224241813873204036610064510454088165658124647464208956723870193963318612214264113086395673079060665121959437478429557391731135686
1
VASP
DFT-PBE
null
[ [ 0.002288549905642867, 0.19307318329811096, 0.0810299664735794 ], [ -0.12983672320842743, 0.2683292031288147, -0.009701459668576717 ], [ 0.055810749530792236, -5.192666053771973, -1.19050133228302 ], [ 0.022846359759569168, -5.5257887840271, -1.3178611993789673 ], [ -0.09127748012542725, 0.24932174384593964, 0.05796245113015175 ], [ -0.0341842882335186, 0.17730675637722015, 0.01880832016468048 ], [ -0.040796030312776566, -5.0710835456848145, -1.2130565643310547 ], [ 0.009715880267322063, -4.563767433166504, -1.0129234790802002 ], [ 0.03190740942955017, 5.154709815979004, 1.1657370328903198 ], [ -0.038855068385601044, 5.594858169555664, 1.2719472646713257 ], [ 0.0070509398356080055, -0.22005796432495117, -0.04142855852842331 ], [ -0.06924264132976532, -0.2569740116596222, -0.008326670154929161 ], [ -0.055956900119781494, 5.058134078979492, 1.1911505460739136 ], [ 0.04963855817914009, 4.642303466796875, 1.0460293292999268 ], [ -0.07960952818393707, -0.18372978270053864, 0.028352029621601105 ], [ 0.07769431173801422, -0.38238316774368286, -0.12032148241996765 ], [ 0.0313582718372345, 0.26436281204223633, 0.15086707472801208 ], [ 0.014948599971830845, 0.3144470453262329, -0.09935209900140762 ], [ -0.007391749881207943, -4.4203667640686035, -0.9564468264579773 ], [ 0.011378790251910686, -4.02628755569458, -0.989490270614624 ], [ 0.09724300354719162, 0.26572877168655396, -0.006761590018868446 ], [ 0.0791226327419281, 0.20034918189048767, 0.032746218144893646 ], [ 0.010344970040023327, -4.314273834228516, -1.0399353504180908 ], [ -0.006192290224134922, -4.841266632080078, -1.1202465295791626 ], [ -0.02053726091980934, 4.139946937561035, 0.9314419031143188 ], [ 0.0839148685336113, 4.3301262855529785, 1.0461344718933105 ], [ -0.00928054004907608, -0.27556130290031433, -0.06091342121362686 ], [ -0.06342785060405731, -0.28801482915878296, 0.03478581830859184 ], [ 0.04676014930009842, 4.814245223999023, 1.1839005947113037 ], [ 0.010985120199620724, 4.351436614990234, 1.0029191970825195 ], [ -0.02193629927933216, -0.21824759244918823, -0.013773860409855843 ], [ 0.02576204016804695, -0.2412423938512802, -0.040677860379219055 ] ]
null
[ [ -3.532883882522583, 0.14908699691295624, 0.024328000843524933 ], [ 0.14908699691295624, 91.04008483886719, 18.83601188659668 ], [ 0.024328000843524933, 18.83601188659668, -0.1825679987668991 ] ]
true
null
null
-77.040443
null
2.572447
5.737752
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:31:12
4459636676102433336232385719854380598553278245726814869907118194787230876148720013515970220396963217602690063237432794759389130986110028355922725225175493
PO_4459636676102433336232385
{"materials-project-id": "mp-124", "temperature": 315, "hash": "1901264063649552057980032765360091244306129156863244765520539936315517545718139405924156609694941144556195633664429638527201258218040275372883302651202181", "id": "MD_1901264063649552057980032"}
MD_1901264063649552057980032
null
[ "Ag_iter_all_Ag_iter0_315_1_mp-124_elastic_B222_dist03_8_7" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
4142275934786494324626106677722377444216239746971469986446701288336154601700346705768151209528423870343776747342252750028857921844093909633486262794040609
CO_4142275934786494324626106
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag8
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
8
[ [ 5.513999938964844, 1.6541999578475952, 0 ], [ 0, 5.513999938964844, 0 ], [ 0, 0, 5.513999938964844 ] ]
[ [ 5.510089874267578, 1.6697059869766235, 5.492819786071777 ], [ 0.03191699832677841, 5.482677936553955, 2.7554380893707275 ], [ 5.470678806304932, 4.4462761878967285, 0.020560000091791153 ], [ 5.502185821533203, 4.4251179695129395, 2.772212028503418 ], [ 2.7725889682769775, 5.48611307144165, 5.5019001960754395 ], [ 2.7906360626220703, 5.5361762046813965, 2.738961935043335 ], [ 2.772921085357666, 2.7628939151763916, 0.002174000022932887 ], [ 2.718981981277466, 2.7236390113830566, 2.7719340324401855 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
22934733796715036357696538340661436154540045106748584414005816289589140052579186447721974495519521916188535824786996095356152693550832175937561887053910
1
VASP
DFT-PBE
null
[ [ -0.28209879994392395, 0.07203482836484909, 0.08312229812145233 ], [ -0.35492387413978577, 0.18362677097320557, -0.1085728332400322 ], [ -0.1564619541168213, -0.1511138379573822, -0.00715081999078393 ], [ -0.40281522274017334, -0.2970046103000641, 0.04001389071345329 ], [ 0.22059789299964905, 0.22873260080814362, -0.040562789887189865 ], [ 0.34018173813819885, -0.2114708125591278, 0.013486599549651146 ], [ 0.20509223639965057, -0.12470930814743042, 0.07208041846752167 ], [ 0.43022194504737854, 0.2994016110897064, -0.052536409348249435 ] ]
null
[ [ -5.055882930755615, -0.20054399967193604, -0.002007999923080206 ], [ -0.20054399967193604, -0.9935190081596375, 0.0031799999997019768 ], [ -0.002007999923080206, 0.0031799999997019768, -0.35666701197624207 ] ]
true
null
null
-19.30798
null
0.36689
0.526775
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:41:43
5807289276922363176200172908611963814599116889941453797272428756857852408825935800658746447266519886053203192870728045953064822537528357620822885793167027
PO_5807289276922363176200172
{"temperature": 315, "hash": "9448874345651185153904896602152043498408640619552965762906793411703841946627691234681604118158452857211706046710685768556528075034080088725605612963914522", "id": "MD_9448874345651185153904896"}
MD_9448874345651185153904896
null
[ "Ag_iter_all_Ag_iter0_315_5_sc_elastic_B222_dist03_6_12" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
9570276394812985706672557328174884462330659771877010509701321602285826570203172557230426207911760676492442767146630657678918223747065162972053635150710086
CO_9570276394812985706672557
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 8.321096420288086, 0, 0 ], [ 0, 8.321096420288086, 0 ], [ -2.4963290691375732, 0, 8.321096420288086 ] ]
[ [ 0.005123000126332045, 2.1100549697875977, 2.059037923812866 ], [ 0.05931000038981438, 2.0564780235290527, 6.182529926300049 ], [ -0.040008001029491425, 6.293489933013916, 2.1065399646759033 ], [ 0.00879599992185831, 6.2708940505981445, 6.2065582275390625 ], [ 4.177764892578125, 2.059325933456421, 2.0698459148406982 ], [ 4.209927082061768, 2.118514060974121, 6.171692848205566 ], [ 4.178377151489258, 6.259787082672119, 2.08514404296875 ], [ 4.128512859344482, 6.213676929473877, 6.2044267654418945 ], [ 8.275633811950684, 8.311989784240723, 0.04896799847483635 ], [ -0.026357000693678856, 8.232102394104004, 4.165584087371826 ], [ -0.017549000680446625, 4.141886234283447, 0.0723240002989769 ], [ 0.04299600049853325, 4.1861419677734375, 4.155738830566406 ], [ 4.174138069152832, 8.290996551513672, 0.02659600041806698 ], [ 4.187921047210693, 8.308183670043945, 4.158120155334473 ], [ 4.185115814208984, 4.13913106918335, 0.045559998601675034 ], [ 4.13348913192749, 4.227725028991699, 4.200498104095459 ], [ -0.42295899987220764, 2.0572400093078613, 8.297247886657715 ], [ 2.0785999298095703, 2.024137020111084, 4.201351165771484 ], [ 2.0173180103302, 6.213795185089111, 0.06422600150108337 ], [ 2.1275689601898193, 6.18540096282959, 4.19730806350708 ], [ 6.1837968826293945, 2.062251091003418, 0.06089000031352043 ], [ 6.219305038452148, 2.1127688884735107, 4.158657073974609 ], [ 6.232036113739014, 6.2030029296875, 0.05291400104761124 ], [ 6.213868141174316, 6.279661178588867, 4.128069877624512 ], [ 2.013077974319458, 0.04538499936461449, 2.05576491355896 ], [ 2.109342098236084, 0.03060000017285347, 6.1400370597839355 ], [ 2.1007630825042725, 4.174435138702393, 2.0973830223083496 ], [ 2.10630202293396, 4.1754679679870605, 6.180832862854004 ], [ 6.254024028778076, 0.0078940000385046, 2.0989561080932617 ], [ 6.239455223083496, 0.013412999920547009, 6.201872825622559 ], [ 6.249218940734863, 4.1523308753967285, 2.0990469455718994 ], [ 6.273009777069092, 4.179378032684326, 6.180522918701172 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
1799694660576137233919546602790243782731866925864393104045827667141885635079157446615036451757466460474902310347734088390688710334354811457148304391774434
1
VASP
DFT-PBE
null
[ [ -0.006692510098218918, -0.09703163057565689, 0.3265676200389862 ], [ 1.5956403017044067, 0.07276681065559387, -7.206627368927002 ], [ 0.18274885416030884, -0.3147028088569641, 0.0639059916138649 ], [ 1.3812346458435059, 0.055881090462207794, -5.330549716949463 ], [ -0.2371954619884491, 0.053762391209602356, 0.28662461042404175 ], [ 1.1576812267303467, 0.06473977118730545, -4.3924713134765625 ], [ -0.18938608467578888, -0.027480410411953926, 0.047606781125068665 ], [ 1.5147676467895508, 0.2538605332374573, -6.022764682769775 ], [ -1.4051083326339722, -0.014499629847705364, 5.745109558105469 ], [ 0.13406051695346832, 0.4196324646472931, -0.15792110562324524 ], [ -1.140737533569336, -0.053080979734659195, 4.690352916717529 ], [ -0.1521444469690323, -0.08169504255056381, -0.1550789624452591 ], [ -1.2638534307479858, -0.18468904495239258, 5.074017524719238 ], [ -0.12560315430164337, 0.08605142682790756, -0.21178780496120453 ], [ -1.401944637298584, -0.02107119932770729, 5.681290149688721 ], [ 0.25477147102355957, -0.3818108141422272, -0.4704321324825287 ], [ -1.7964602708816528, 0.08872693032026291, 7.314153671264648 ], [ 0.07750029861927032, 0.2655823230743408, -0.5362237095832825 ], [ -1.237083077430725, -0.09371007233858109, 5.408494472503662 ], [ -0.25848886370658875, 0.4264768958091736, -0.4570079743862152 ], [ -1.0603857040405273, -0.10600145161151886, 4.404763698577881 ], [ 0.20704573392868042, -0.04980665072798729, -0.17979876697063446 ], [ -1.2565646171569824, 0.034583721309900284, 6.189405918121338 ], [ 0.05631006136536598, -0.24761226773262024, 0.0687924176454544 ], [ 0.2696056365966797, -0.16708983480930328, 0.2527948319911957 ], [ 1.162621259689331, -0.040279489010572433, -4.8165740966796875 ], [ -0.012501359917223454, -0.14862702786922455, 0.07691170275211334 ], [ 1.0624091625213623, -0.07554154098033905, -5.426183223724365 ], [ -0.08623061329126358, 0.09088829904794693, 0.07383409887552261 ], [ 1.4063284397125244, 0.054303430020809174, -5.818855285644531 ], [ -0.06533907353878021, 0.026229530572891235, 0.21870973706245422 ], [ 1.2323493957519531, 0.11133366078138351, -4.740434646606445 ] ]
null
[ [ 0.4166469871997833, 0.2197519987821579, -22.655231475830078 ], [ 0.2197519987821579, -3.632045030593872, -2.566499948501587 ], [ -22.655231475830078, -2.566499948501587, 101.80044555664062 ] ]
true
null
null
-75.608543
null
3.013868
7.532064
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:07:37
10560861349475875689131130620164950001352166538251372532100810440006511267451655277362073854250266741800595953923271825481060100470333562220435368934587096
PO_1056086134947587568913113
{"materials-project-id": "mp-124", "temperature": 1260, "hash": "8328333280534599668480665244495013534205131916250553748395247603575458621133451557343901170867215808609131575955333758669127640608507517902470598063908496", "id": "MD_8328333280534599668480665"}
MD_8328333280534599668480665
null
[ "Ag_iter_all_Ag_iter0_1260_1_mp-124_elastic_B222_dist03_11_0" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
13067704332094141738705750866133403284049587768887871771222089400076058868540654663332249793255641924330226921063007951437355200145405905399333508077708558
CO_1306770433209414173870575
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag33
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
33
[ [ 8.34000015258789, 0, 0 ], [ 0, 8.34000015258789, 0 ], [ 0, 0, 8.34000015258789 ] ]
[ [ 2.112689971923828, 2.1292500495910645, 8.311422348022461 ], [ 0.020313000306487083, 2.091191053390503, 2.1102190017700195 ], [ 2.080638885498047, 0.024031000211834908, 2.1279220581054688 ], [ 4.167373180389404, 0.01978999935090542, 0.013532999902963638 ], [ 6.267385005950928, 2.068476915359497, 8.331509590148926 ], [ 4.196887016296387, 2.110729932785034, 2.071593999862671 ], [ 6.2678117752075195, 0.012059999629855156, 2.0877959728240967 ], [ 8.308178901672363, 4.1487860679626465, 0.013496999628841877 ], [ 2.061099052429199, 6.247082233428955, 8.335530281066895 ], [ 8.320828437805176, 6.189490795135498, 2.0888218879699707 ], [ 2.080625057220459, 4.155529975891113, 2.099553108215332 ], [ 4.200729846954346, 4.186951160430908, 8.336795806884766 ], [ 6.249475002288818, 6.208765029907227, 8.33283519744873 ], [ 4.189530849456787, 6.244103908538818, 2.0836949348449707 ], [ 6.280793190002441, 4.153292179107666, 2.0784308910369873 ], [ 8.320137977600098, 0.047047000378370285, 4.19910192489624 ], [ 2.0895819664001465, 2.0671029090881348, 4.110490798950195 ], [ 8.338568687438965, 2.0432469844818115, 6.284769058227539 ], [ 2.048444986343384, 8.31954574584961, 6.26210880279541 ], [ 4.203843116760254, 8.298386573791504, 4.1968488693237305 ], [ 6.22210693359375, 2.071125030517578, 4.1769819259643555 ], [ 4.154111862182617, 2.106909990310669, 6.2537031173706055 ], [ 6.232312202453613, 8.323616027832031, 6.227786064147949 ], [ 8.320499420166016, 4.196475028991699, 4.146815776824951 ], [ 2.0366148948669434, 6.286075115203857, 4.151444911956787 ], [ 0.024000000208616257, 6.252163887023926, 6.196914196014404 ], [ 2.099522113800049, 4.178679943084717, 6.266250133514404 ], [ 4.180224895477295, 4.179267883300781, 4.165475845336914 ], [ 6.264237880706787, 6.258932113647461, 4.1825032234191895 ], [ 4.159963130950928, 6.262907981872559, 6.266097068786621 ], [ 6.260838985443115, 4.162525177001953, 6.267308235168457 ], [ 0.6794989705085754, 0.6764339804649353, 0.6572039723396301 ], [ 7.681132793426514, 7.720026969909668, 7.685037136077881 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
6371323414751248248468932617567905768617273660463796192003835711500490854588972506610563908086619278422829161823184270159476198267485374863009962961634817
1
VASP
DFT-PBE
null
[ [ 5.728970527648926, 5.736600875854492, -2.686060667037964 ], [ -3.0852458477020264, 6.22123908996582, 6.31202507019043 ], [ 6.210574150085449, -3.0857229232788086, 6.242419242858887 ], [ -0.02490675076842308, -0.08989281207323074, -0.025981929153203964 ], [ -0.07098966091871262, 0.008630700409412384, 0.020066140219569206 ], [ -0.04276483878493309, -0.06265536695718765, 0.052603818476200104 ], [ -0.009310250170528889, -0.09258759766817093, -0.031240250915288925 ], [ 0.16511324048042297, 0.035710059106349945, -0.1345054656267166 ], [ 0.05469955876469612, 0.020341800525784492, 0.11266974359750748 ], [ 0.054850831627845764, 0.3263402283191681, -0.0527774915099144 ], [ 0.11580289900302887, 0.12432332336902618, -0.06090667098760605 ], [ -0.11814084649085999, -0.05010281130671501, 0.03741224855184555 ], [ -5.022050380706787, -5.130807876586914, 2.3451988697052 ], [ -0.09578260779380798, 0.01764856092631817, 0.041914790868759155 ], [ -0.19369405508041382, -0.016695860773324966, 0.10384660214185715 ], [ 0.005767240189015865, -0.13802675902843475, -0.1618943214416504 ], [ 0.100484699010849, 0.13297146558761597, 0.3733571767807007 ], [ 0.03091374970972538, 0.2483002245426178, -0.14586524665355682 ], [ 0.21684205532073975, 0.11259318143129349, -0.02241419069468975 ], [ -0.20813338458538055, 0.12685145437717438, -0.13285315036773682 ], [ 0.05455153062939644, 0.14315736293792725, 0.013530359603464603 ], [ 0.010759320110082626, -0.0703497976064682, -0.0902843102812767 ], [ -6.1019086837768555, 2.6301231384277344, -5.966120719909668 ], [ 0.07070457190275192, -0.25095969438552856, 0.2054010033607483 ], [ 0.2664133310317993, -0.1424241065979004, -0.0014902299735695124 ], [ 2.1374030113220215, -4.856609344482422, -4.610418319702148 ], [ -0.0668095275759697, -0.019772399216890335, -0.18563571572303772 ], [ -0.05973263829946518, 0.029847539961338043, 0.023110099136829376 ], [ -0.06091130152344704, -0.07443565130233765, -0.09068462997674942 ], [ -0.05076754093170166, -0.06627193093299866, -0.03900540992617607 ], [ 0.0015629800036549568, -0.030173679813742638, -0.13646827638149261 ], [ -5.924637317657471, -6.290280818939209, -7.060311317443848 ], [ 5.910492897033691, 4.5533246994018555, 5.751369953155518 ] ]
null
[ [ 36.704986572265625, 4.6463398933410645, 6.823029041290283 ], [ 4.6463398933410645, 36.083251953125, 4.251659870147705 ], [ 6.823029041290283, 4.251659870147705, 38.670166015625 ] ]
true
null
null
-78.126602
null
2.302947
11.158717
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:43:24
1962529265950056965822819588315552705886453081569662444314630420533258493393128944657510434018578101585535243629614498096263572080304343847541583874748298
PO_1962529265950056965822819
{"materials-project-id": "mp-124", "temperature": 1260, "hash": "8328333280534599668480665244495013534205131916250553748395247603575458621133451557343901170867215808609131575955333758669127640608507517902470598063908496", "id": "MD_8328333280534599668480665"}
MD_8328333280534599668480665
null
[ "Ag_iter_all_Ag_iter0_1260_1_mp-124_interstitials_FCC2_db111_3" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
6699011311057013694713498698974401654620553710440944416864244369550119955192272145941884717535844104123983530584482433306377912802690224650170521665310229
CO_6699011311057013694713498
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag8
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
8
[ [ 7.1682000160217285, 0, 0 ], [ 0, 5.513999938964844, 0 ], [ 0, 0, 5.513999938964844 ] ]
[ [ 0.00011899999663000926, 0.007799000013619661, 5.503282070159912 ], [ 0.018138999119400978, 5.498230934143066, 2.7564198970794678 ], [ 7.148428916931152, 2.7749691009521484, 0.010269000194966793 ], [ 7.164600849151611, 2.764683961868286, 2.7645161151885986 ], [ 2.7628049850463867, 5.499476909637451, 5.508037090301514 ], [ 2.7715959548950195, 0.011250000447034836, 2.747976064682007 ], [ 2.7630269527435303, 2.7599709033966064, 0.0009529999806545675 ], [ 2.7356839179992676, 2.7396180629730225, 2.764547109603882 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
6082523450483432072721964989750561999060092140705754436730498839627775177421674236720446690754241799929052180992921624897887361269904273609001889417234311
1
VASP
DFT-PBE
null
[ [ -0.0802977979183197, 0.06321734935045242, 0.04083501920104027 ], [ -0.09067031741142273, 0.09991098195314407, -0.05395432934165001 ], [ -0.03263493999838829, -0.03914295881986618, -0.004218730144202709 ], [ -0.14335492253303528, -0.1164010688662529, 0.01996449939906597 ], [ 0.07401168346405029, 0.07677044719457626, -0.019138049334287643 ], [ 0.11007562279701233, -0.13067209720611572, 0.006980239879339933 ], [ 0.036585330963134766, -0.08739782124757767, 0.035469308495521545 ], [ 0.12645012140274048, 0.13378176093101501, -0.026119640097022057 ] ]
null
[ [ -1.6152939796447754, -0.02137099951505661, -0.007277000229805708 ], [ -0.02137099951505661, -1.9155789613723755, 0.0017630000365898013 ], [ -0.007277000229805708, 0.0017630000365898013, -1.9633769989013672 ] ]
true
null
null
-17.336884
null
0.132334
0.185929
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:21:56
680827322845122877419276084970320677871676919831659602874153214687858498671073569918661379297394115406652930768508256448228931199022726232628217125536596
PO_6808273228451228774192760
{"temperature": 1260, "hash": "793708955579570757800968982051693420000843082157434399235740643094350109414342465319324642664231091423434192389540113951748090679376932895685941263591506", "id": "MD_7937089555795707578009689"}
MD_7937089555795707578009689
null
[ "Ag_iter_all_Ag_iter0_1260_5_sc_elastic_B222_dist03_0_12" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
1817204181457969130859213521645901074210798363618642105760609708006110447956345489062963655242221632133846256558894064937131356597508357903891972189408086
CO_1817204181457969130859213
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag4
Ag
A
[ 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
4
[ [ 1.4555660486221313, -2.5211141109466553, 0 ], [ 1.4555660486221313, 2.5211141109466553, 0 ], [ 0, 0, 9.463708877563477 ] ]
[ [ 1.4565390348434448, -2.5187549591064453, 9.455101013183594 ], [ 0.013585000298917294, -0.014138000085949898, 4.730335235595703 ], [ 1.4426209926605225, 0.8498550057411194, 2.371953010559082 ], [ 1.4539530277252197, -0.8380759954452515, 7.101881980895996 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
11237628642142618345906340641924546401338621156146192950159090659990953369863133250581685089760184826686407563830729630224801735732252558480709913534439184
1
VASP
DFT-PBE
null
[ [ -0.008432130329310894, 0.00357683002948761, 0.07809606939554214 ], [ -0.021982120350003242, 0.021467210724949837, 0.03274213895201683 ], [ 0.019905610010027885, -0.01596130058169365, -0.06155034154653549 ], [ 0.01067432016134262, -0.00916897039860487, -0.04912251979112625 ] ]
null
[ [ 0.6657630205154419, 0.016612999141216278, 0.000446999998530373 ], [ 0.016612999141216278, 0.6876299977302551, 0.0017239999724552035 ], [ 0.000446999998530373, 0.0017239999724552035, 1.5508179664611816 ] ]
true
null
null
-10.829265
null
0.060315
0.078631
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:11:21
12364126342577782551495436088990094303410914687818860606362956130985323056062560200822202825102566891159779402040356684264231767158005496975731341164550742
PO_1236412634257778255149543
{"materials-project-id": "mp-8566", "temperature": 315, "hash": "11326703528402139559006629925880682899840813171508102634762040985168369805329894642619776158735266129511126154804486013599086314589801340094026476560417474", "id": "MD_1132670352840213955900662"}
MD_1132670352840213955900662
null
[ "Ag_iter_all_Ag_iter0_315_2_mp-8566_16" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
6336878707491622757406970165296706980497077766024390286252504849463210266141841057539557367078428884370838752257487330821750027936742469610214231828706441
CO_6336878707491622757406970
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag33
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
33
[ [ 8.34000015258789, 0, 0 ], [ 0, 8.34000015258789, 0 ], [ 0, 0, 8.34000015258789 ] ]
[ [ 0.0004299999854993075, 0.0026360000483691692, 8.337793350219727 ], [ 2.089409112930298, 2.082530975341797, 8.33560562133789 ], [ 8.331680297851562, 2.0899040699005127, 2.08742094039917 ], [ 2.0846641063690186, 8.338213920593262, 2.0868189334869385 ], [ 4.171695232391357, 8.337760925292969, 8.338833808898926 ], [ 6.258581161499023, 2.0884299278259277, 8.338184356689453 ], [ 4.17598819732666, 2.08663010597229, 2.085383892059326 ], [ 6.250737190246582, 8.337154388427734, 2.0868160724639893 ], [ 8.336771011352539, 4.168976783752441, 8.33935832977295 ], [ 2.082437038421631, 6.246228218078613, 0.0004980000085197389 ], [ 8.339381217956543, 6.253046035766602, 2.0869390964508057 ], [ 2.0891220569610596, 4.176540851593018, 2.0845789909362793 ], [ 4.172420024871826, 4.167016983032227, 8.33743667602539 ], [ 6.25761604309082, 6.253558158874512, 8.339801788330078 ], [ 4.173487186431885, 6.252772808074951, 2.084099054336548 ], [ 6.252350807189941, 4.176302909851074, 2.0889010429382324 ], [ 0.0005590000073425472, 8.337556838989258, 4.16204309463501 ], [ 2.08481502532959, 2.0794100761413574, 4.178267002105713 ], [ 8.335083961486816, 2.082258939743042, 6.255953788757324 ], [ 2.0895369052886963, 8.334423065185547, 6.258594989776611 ], [ 4.165650844573975, 8.338088035583496, 4.170960903167725 ], [ 6.252881050109863, 2.0879180431365967, 4.169863224029541 ], [ 4.170279026031494, 2.0811901092529297, 6.254648208618164 ], [ 6.2523908615112305, 0.0035540000535547733, 6.2518839836120605 ], [ 8.33347225189209, 4.174205780029297, 4.1675567626953125 ], [ 2.0866539478302, 6.2577128410339355, 4.165331840515137 ], [ 0.0019259999971836805, 6.256161212921143, 6.25653600692749 ], [ 2.0863709449768066, 4.171244144439697, 6.254394054412842 ], [ 4.1712799072265625, 4.170574188232422, 4.171719074249268 ], [ 6.253676891326904, 6.256072044372559, 4.171501159667969 ], [ 4.1707940101623535, 6.254015922546387, 6.256667137145996 ], [ 6.256936073303223, 4.171579837799072, 6.25413179397583 ], [ 2.080923080444336, 2.0863330364227295, 2.0814809799194336 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
6980092972025572741230032419091603095201929295830510435513442701834805290724447730276662540013195080181220002072048742982465097770401652938508403255103372
1
VASP
DFT-PBE
null
[ [ -0.08811849355697632, -0.09746386855840683, -0.06864870339632034 ], [ 0.0292376596480608, -0.009979230351746082, -12.0831298828125 ], [ -11.917388916015625, 0.01094529964029789, 0.02631128951907158 ], [ 0.025054259225726128, -11.995240211486816, 0.005225609987974167 ], [ 0.0858030617237091, -0.08652620017528534, -0.07257527112960815 ], [ -0.01787186972796917, -0.014523630030453205, -0.02330809086561203 ], [ 11.677457809448242, -0.003878320101648569, 0.020918220281600952 ], [ 0.013701610267162323, -0.024263039231300354, -0.011971229687333107 ], [ -0.06977328658103943, 0.08237229287624359, -0.08176033198833466 ], [ 0.0089734997600317, 0.03210838884115219, -0.03085801936686039 ], [ -0.035518549382686615, 0.010692980140447617, -0.018527880311012268 ], [ 0.03212409093976021, 11.86823558807373, 0.028199970722198486 ], [ 0.08683478087186813, 0.09221106022596359, -0.08325067162513733 ], [ -0.003368800040334463, 0.012219250202178955, -0.023142879828810692 ], [ 0.021757660433650017, 0.011916739866137505, -0.006134119816124439 ], [ 0.002671679947525263, 0.0177457295358181, -0.018254350870847702 ], [ -0.0936276763677597, -0.0769876167178154, 0.12161608040332794 ], [ 0.010108600370585918, -0.008154730312526226, 11.595595359802246 ], [ -0.009232830256223679, 0.006328380201011896, -0.016369950026273727 ], [ -0.024926450103521347, -0.02923613041639328, -0.008239129558205605 ], [ 0.10454090684652328, -0.08205749094486237, 0.08053269982337952 ], [ 0.002929969923570752, -0.015183240175247192, 0.03726205974817276 ], [ 0.03913478925824165, 0.01564157009124756, -0.0002165000041713938 ], [ 0.013547410257160664, -0.03632127866148949, 0.005027750041335821 ], [ -0.04777410998940468, 0.07035689055919647, 0.10413722693920135 ], [ -0.005946599878370762, -0.017359059303998947, 0.05689356103539467 ], [ -0.022727280855178833, 0.0047790599055588245, -0.013013489544391632 ], [ -0.014031410217285156, 0.02490130066871643, -0.010892200283706188 ], [ 0.07265768945217133, 0.08199229091405869, 0.09003637731075287 ], [ 0.0009233099990524352, 0.008728070184588432, 0.025314800441265106 ], [ 0.01810074970126152, -0.0016515200259163976, -0.001884490018710494 ], [ -0.007732689846307039, 0.014845079742372036, 0.0008264899952337146 ], [ 0.11225388199090958, 0.13300472497940063, 0.37407663464546204 ] ]
null
[ [ 45.49918746948242, 0.014627999626100063, -0.08579699695110321 ], [ 0.014627999626100063, 45.987098693847656, -0.06691599637269974 ], [ -0.08579699695110321, -0.06691599637269974, 45.636878967285156 ] ]
true
null
null
-74.79911
null
2.221736
12.083169
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:31:01
4279102751477348101222133565933948155063701627247177998340827150468926572926875633612652001034398177550383365463147009572148940002682089653256979360301544
PO_4279102751477348101222133
{"materials-project-id": "mp-124", "temperature": 315, "hash": "1901264063649552057980032765360091244306129156863244765520539936315517545718139405924156609694941144556195633664429638527201258218040275372883302651202181", "id": "MD_1901264063649552057980032"}
MD_1901264063649552057980032
null
[ "Ag_iter_all_Ag_iter0_315_1_mp-124_interstitials_FCC2_crowdion_18" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
4578497462920506913085053836302102218019997630816941230942529015015634297952323812151363529334837061566309942135531474970420115180761104987301972307208198
CO_4578497462920506913085053
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 8.321096420288086, 0, 0 ], [ 0, 5.824767112731934, 0 ], [ 0, 0, 8.321096420288086 ] ]
[ [ 0.00046300000394694507, 2.115847110748291, 2.078342914581299 ], [ 0.003978999797254801, 2.111298084259033, 6.240884780883789 ], [ 8.31763744354248, 0.39622101187705994, 2.082469940185547 ], [ 8.32079029083252, 0.3941340148448944, 6.242441177368164 ], [ 4.162051200866699, 2.111517906188965, 2.079288959503174 ], [ 4.163821220397949, 2.1163759231567383, 6.239224910736084 ], [ 4.162018775939941, 0.3932090103626251, 2.080612897872925 ], [ 4.1567912101745605, 0.38942599296569824, 6.242461204528809 ], [ 8.31826114654541, 0.023583000525832176, 8.320629119873047 ], [ 8.318831443786621, 0.016885999590158463, 4.161076068878174 ], [ 8.320591926574707, 4.1260151863098145, 0.0017859999788925052 ], [ 0.0037380000576376915, 4.129572868347168, 4.160195827484131 ], [ 4.162609100341797, 0.02187800034880638, 8.318936347961426 ], [ 4.162938117980957, 0.023395000025629997, 4.160402774810791 ], [ 4.1636810302734375, 4.125741958618164, 8.320342063903809 ], [ 4.158173084259033, 4.133223056793213, 4.164093971252441 ], [ 2.0808610916137695, 2.111262083053589, 8.313939094543457 ], [ 2.080095052719116, 2.10841703414917, 4.164153099060059 ], [ 2.075968027114868, 0.38936299085617065, 0.000859999970998615 ], [ 2.0842909812927246, 0.3868449926376343, 4.163661956787109 ], [ 6.236900806427002, 2.1117091178894043, 0.0008750000270083547 ], [ 6.238955974578857, 2.116044044494629, 4.1604719161987305 ], [ 6.241093158721924, 0.3884660005569458, 8.320854187011719 ], [ 6.2385711669921875, 0.3950519859790802, 4.157869815826416 ], [ 2.07452392578125, 0.028279000893235207, 2.0781519412994385 ], [ 2.081692934036255, 0.026965999975800514, 6.236783027648926 ], [ 2.082076072692871, 4.128833770751953, 2.0817060470581055 ], [ 2.081516981124878, 4.128866195678711, 6.240346908569336 ], [ 6.241930961608887, 0.02500000037252903, 2.0817699432373047 ], [ 6.239634990692139, 0.025553999468684196, 6.242127895355225 ], [ 6.2415452003479, 4.126890182495117, 2.081804037094116 ], [ 6.242599964141846, 4.1291399002075195, 6.240067958831787 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
5768092483534162339986823047319844436462067060375896373003742044459598791921534867117559446596340123124765566268198023464572140360528470527233599179290648
1
VASP
DFT-PBE
null
[ [ 0.08881931006908417, 36.97693634033203, -0.0704587996006012 ], [ 0.05842417851090431, 37.192893981933594, -0.04381747171282768 ], [ -0.004885360132902861, -27.191564559936523, -0.009846759960055351 ], [ -0.05513780936598778, -27.469898223876953, -0.12946337461471558 ], [ -0.026371460407972336, 37.10239028930664, -0.02077401988208294 ], [ 0.14267170429229736, 36.4274787902832, -0.06552015244960785 ], [ -0.3048631548881531, -27.4770565032959, -0.12155850231647491 ], [ 0.14125612378120422, -26.75766372680664, -0.09613581001758575 ], [ 0.024843059480190277, 27.06717872619629, 0.15117937326431274 ], [ 0.04371266067028046, 27.811641693115234, 0.11314267665147781 ], [ 0.054742101579904556, -36.78193283081055, 0.03845568001270294 ], [ 0.11394648253917694, -37.56498336791992, -0.012722089886665344 ], [ -0.3497248888015747, 27.237695693969727, 0.24382469058036804 ], [ 0.07736813277006149, 27.63315773010254, -0.032050181180238724 ], [ -0.0016669499455019832, -36.87947082519531, 0.048112448304891586 ], [ -0.08699376881122589, -37.396724700927734, 0.049192991107702255 ], [ 0.11670780926942825, 36.838497161865234, -0.1363023817539215 ], [ -0.08579780161380768, 36.87745666503906, -0.021322699263691902 ], [ 0.22466598451137543, -27.266996383666992, -0.12472963333129883 ], [ -0.24358871579170227, -27.244640350341797, -0.5047024488449097 ], [ -0.06681983917951584, 36.73861312866211, 0.013743950054049492 ], [ 0.028873639181256294, 36.88364791870117, 0.06518042832612991 ], [ 0.02101491019129753, -27.063758850097656, 0.12297649681568146 ], [ 0.2238166332244873, -27.105010986328125, 0.26522865891456604 ], [ 0.16778816282749176, 27.109647750854492, 0.20209403336048126 ], [ -0.2987750768661499, 27.098424911499023, 0.4064006209373474 ], [ 0.16407012939453125, -36.66682815551758, 0.05895650014281273 ], [ -0.021938370540738106, -36.77796936035156, 0.09581469744443893 ], [ -0.11828865855932236, 27.0142765045166, -0.18865716457366943 ], [ -0.0890377089381218, 27.2919921875, -0.24715709686279297 ], [ -0.01638934016227722, -36.75263977050781, -0.001479519996792078 ], [ 0.07669413089752197, -36.89189910888672, -0.04745097830891609 ] ]
null
[ [ 426.81634521484375, 0.006178000010550022, -0.003092000028118491 ], [ 0.006178000010550022, 1073.2705078125, -1.301293969154358 ], [ -0.003092000028118491, -1.301293969154358, 426.8033752441406 ] ]
true
null
null
166.103577
null
32.081811
37.565158
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:50:37
474944307319011946238234844077102994910445929599752239896128925273270922846307521673498397190632773534442588914611971197469033248247383987829701767056599
PO_4749443073190119462382348
{"materials-project-id": "mp-124", "temperature": 315, "hash": "1901264063649552057980032765360091244306129156863244765520539936315517545718139405924156609694941144556195633664429638527201258218040275372883302651202181", "id": "MD_1901264063649552057980032"}
MD_1901264063649552057980032
null
[ "Ag_iter_all_Ag_iter0_315_1_mp-124_elastic_B222_dist03_3_5" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
12329816782743456882143478599721537533966843944524599208304546639823906333666064888263466688989535476463777845462908392814383238505287950038225145365179140
CO_1232981678274345688214347
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag8
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
8
[ [ 5.513999938964844, 0, 0 ], [ 0, 5.513999938964844, 0 ], [ -1.6541999578475952, 0, 5.513999938964844 ] ]
[ [ 3.8600668907165527, 0.007794999983161688, 5.50290584564209 ], [ 0.018178999423980713, 5.498240947723389, 2.7568020820617676 ], [ 5.494394779205322, 2.774959087371826, 0.0098860003054142 ], [ -0.0035550000611692667, 2.7646799087524414, 2.764888048171997 ], [ 1.108549952507019, 5.499485015869141, 5.507665157318115 ], [ 2.771446943283081, 0.011242999695241451, 2.748357057571411 ], [ 2.7629599571228027, 2.7599680423736572, 0.0005719999899156392 ], [ 2.7355599403381348, 2.7396280765533447, 2.764923095703125 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
1547732314902092661960852860502023264548629027609109972379834183549076680648054215658309181260258905651361030288767223717238873153338507524699982767514268
1
VASP
DFT-PBE
null
[ [ 0.0761413425207138, 0.06521666795015335, -0.32583799958229065 ], [ -0.051316920667886734, 0.10943005979061127, 0.31467366218566895 ], [ 0.1662697046995163, -0.041352950036525726, -0.35102012753486633 ], [ -0.14529919624328613, -0.1164318099617958, 0.36034849286079407 ], [ 0.019195709377527237, 0.0782865583896637, -0.352682501077652 ], [ -0.011129239574074745, -0.13765327632427216, 0.3447234034538269 ], [ -0.0859958603978157, -0.0959906131029129, -0.3279159665107727 ], [ 0.03300917148590088, 0.13839270174503326, 0.3377353847026825 ] ]
null
[ [ -1.1888190507888794, 0.0008149999775923789, 0.10423800349235535 ], [ 0.0008149999775923789, -0.3060170114040375, -0.009305000305175781 ], [ 0.10423800349235535, -0.009305999614298344, -5.080885887145996 ] ]
true
null
null
-19.31496
null
0.36577
0.40561
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:42:14
4759581606259308357485631341972761702950228957266835021923069139288428485003782576908898781284726601602343542156173590109340323449978587170689931861574463
PO_4759581606259308357485631
{"temperature": 1260, "hash": "793708955579570757800968982051693420000843082157434399235740643094350109414342465319324642664231091423434192389540113951748090679376932895685941263591506", "id": "MD_7937089555795707578009689"}
MD_7937089555795707578009689
null
[ "Ag_iter_all_Ag_iter0_1260_5_sc_elastic_B222_dist03_11_13" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
2339062798941482836665801197190021896049614258635464709755024556641652676319591262443753340705458631317488781504095886519620748529636040404023625692612250
CO_2339062798941482836665801
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 2.9111320972442627, -3.529560089111328, 0 ], [ 2.9111320972442627, 3.529560089111328, 0 ], [ 0, 0, 18.927417755126953 ] ]
[ [ 0.020445000380277634, 0.004563999827951193, 4.728453159332275 ], [ 0.02672100067138672, -0.0036460000555962324, 14.195698738098145 ], [ 4.36030912399292, -1.0188100337982178, 4.734597206115723 ], [ 4.36594820022583, -1.0223870277404785, 14.197345733642578 ], [ 4.36915397644043, 1.0237120389938354, 4.73128080368042 ], [ 4.372212886810303, 1.032701015472412, 14.19392204284668 ], [ 2.8944079875946045, 0.0028929999098181725, 4.732518196105957 ], [ 2.8848791122436523, -0.004209000151604414, 14.198528289794922 ], [ 0.01460999995470047, -0.0013729999773204327, 18.926513671875 ], [ 0.01561999972909689, -0.013678000308573246, 9.464591979980469 ], [ 4.365533828735352, -1.0297280550003052, 0.004327000118792057 ], [ 4.373057842254639, -1.0230000019073486, 9.464256286621094 ], [ 4.3703107833862305, 1.0224239826202393, 18.92228126525879 ], [ 4.370674133300781, 1.0249320268630981, 9.46230411529541 ], [ 2.897217035293579, -0.003240999998524785, 18.926048278808594 ], [ 2.8874518871307373, 0.010340999811887741, 9.46999740600586 ], [ 1.476032018661499, -0.8439390063285828, 7.085111141204834 ], [ 1.4747790098190308, -0.8490250110626221, 16.56792449951172 ], [ 2.903407096862793, 1.6584190130233765, 7.099370956420898 ], [ 2.918459892272949, 1.6539180278778076, 16.567291259765625 ], [ 2.904613971710205, -3.3455920219421387, 7.099330902099609 ], [ 2.908220052719116, -3.3379409313201904, 16.56131935119629 ], [ 4.347496032714844, -0.8463320136070251, 7.097289085388184 ], [ 4.34290885925293, -0.8345789909362793, 16.556589126586914 ], [ 1.464730978012085, 0.8473690152168274, 2.362049102783203 ], [ 1.4777270555496216, 0.8450409770011902, 11.822239875793457 ], [ 2.914680004119873, 3.345065116882324, 2.3684439659118652 ], [ 2.913784980773926, 3.345176935195923, 11.82873821258545 ], [ 2.913217067718506, -1.6613060235977173, 2.3686859607696533 ], [ 2.90911602973938, -1.6604629755020142, 11.832086563110352 ], [ 4.348326206207275, 0.8393070101737976, 2.3686530590057373 ], [ 4.350156784057617, 0.8433859944343567, 11.828319549560547 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
11684386221807070158637522405304319372388503375741342194612198097318222283164583307588361047823891928340991892512412061257903521881851784110310418498556186
1
VASP
DFT-PBE
null
[ [ 51.3436164855957, -0.480954647064209, 0.039166681468486786 ], [ 50.50775909423828, -0.04333836957812309, -0.006978949997574091 ], [ 0.28417065739631653, -48.1850471496582, -3.0871169567108154 ], [ -0.44312453269958496, -47.028541564941406, -3.249939441680908 ], [ -0.6716026067733765, 48.27671432495117, 3.2557742595672607 ], [ -1.0817219018936157, 46.428627014160156, 3.057696580886841 ], [ -51.61314010620117, 0.4236656129360199, -0.03964018076658249 ], [ -49.58247375488281, 0.6170375347137451, 0.061990730464458466 ], [ 51.80625915527344, -0.3286716938018799, 0.023590359836816788 ], [ 52.29520034790039, 0.5577868819236755, 0.007584339939057827 ], [ -0.31752848625183105, -47.947669982910156, 3.2344202995300293 ], [ -2.7631378173828125, -47.8648681640625, 3.1122381687164307 ], [ -0.9309709668159485, 48.035945892333984, -3.1874709129333496 ], [ -0.23497849702835083, 47.71387481689453, -3.3810319900512695 ], [ -51.18821716308594, 0.20981498062610626, 0.0020542300771921873 ], [ -49.933746337890625, -0.4476584196090698, 0.168290376663208 ], [ 49.70268630981445, -0.10103187710046768, -0.4039912819862366 ], [ 50.188011169433594, 0.6763911247253418, 0.09944496303796768 ], [ 1.057582139968872, -46.76835250854492, 0.23655374348163605 ], [ -1.5065040588378906, -45.76752471923828, 0.14159271121025085 ], [ 1.661573052406311, 47.587371826171875, 0.1969565898180008 ], [ 1.744840145111084, 46.73654556274414, -0.08567272126674652 ], [ -51.789485931396484, -0.2985495924949646, 0.013146179728209972 ], [ -49.82404327392578, -1.144655704498291, -0.01046110037714243 ], [ 52.0235481262207, -0.05672904849052429, -0.2113550454378128 ], [ 50.339935302734375, 0.20146286487579346, -0.21866044402122498 ], [ 0.6491778492927551, -48.29509735107422, -0.038750868290662766 ], [ 1.17820405960083, -47.67840576171875, 0.18335425853729248 ], [ -0.9620007872581482, 47.45491409301758, 0.09485241025686264 ], [ 0.4983038306236267, 46.91067123413086, 0.2100856453180313 ], [ -51.05504608154297, 0.4470236897468567, -0.19113591313362122 ], [ -51.38444519042969, 0.15829263627529144, -0.026472020894289017 ] ]
null
[ [ 1266.697265625, 0.6819329857826233, -1.264070987701416 ], [ 0.6819339990615845, 842.8731689453125, -0.9556149840354919 ], [ -1.264070987701416, -0.9556149840354919, 226.62364196777344 ] ]
true
null
null
219.689972
null
49.199857
52.298176
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:05:12
10979584413504194769185932172526751562412351298088905043954536315230755202905582919870101246859546924029119163554905878820465126838965859242396237246483150
PO_1097958441350419476918593
{"materials-project-id": "mp-8566", "temperature": 1260, "hash": "3607014462430280100943246663438427879436346551450381038823753778253088670965950441956008500589099843141438118981671400718353914148461928019545349757294996", "id": "MD_3607014462430280100943246"}
MD_3607014462430280100943246
null
[ "Ag_iter_all_Ag_iter0_1260_2_mp-8566_elastic_B222_dist03_3_8" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
11156957173874341197197230472875736591870515495740868947332846091521057990485258786700580146301572187414202955663785184727300758014920830492663283439792050
CO_1115695717387434119719723
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag33
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
33
[ [ 8.34000015258789, 0, 0 ], [ 0, 8.34000015258789, 0 ], [ 0, 0, 8.34000015258789 ] ]
[ [ 0.0010179999517276883, 0.006676000077277422, 8.334263801574707 ], [ 2.096363067626953, 2.0786309242248535, 8.316736221313477 ], [ 8.306855201721191, 2.097611904144287, 2.091248035430908 ], [ 2.0841588973999023, 8.3235502243042, 2.089672088623047 ], [ 4.174440860748291, 8.334157943725586, 8.336935043334961 ], [ 6.264182090759277, 2.093796968460083, 8.335309028625488 ], [ 4.196975231170654, 2.089176893234253, 2.086005926132202 ], [ 6.24406099319458, 8.332659721374512, 2.0896530151367188 ], [ 8.331636428833008, 4.167448997497559, 8.33827018737793 ], [ 2.078423023223877, 6.232493877410889, 0.0012499999720603228 ], [ 8.338370323181152, 6.2499918937683105, 2.089958906173706 ], [ 2.0956289768218994, 4.198643207550049, 2.0839450359344482 ], [ 4.176307201385498, 4.162424087524414, 8.333329200744629 ], [ 6.261721134185791, 6.251307964324951, 8.339466094970703 ], [ 4.178983211517334, 6.249291896820068, 2.0826759338378906 ], [ 6.248194217681885, 4.186216831207275, 2.0950028896331787 ], [ 0.0013409999664872885, 8.333646774291992, 4.149679183959961 ], [ 2.0845301151275635, 2.070611000061035, 4.202727794647217 ], [ 8.327360153198242, 2.077960968017578, 6.257430076599121 ], [ 2.096630096435547, 8.325634002685547, 6.264231204986572 ], [ 4.158930778503418, 8.335005760192871, 4.172547817230225 ], [ 6.249557018280029, 2.092479944229126, 4.1696882247924805 ], [ 4.1707611083984375, 2.075227975845337, 6.254095077514648 ], [ 6.2483110427856445, 0.009095000103116035, 6.24699592590332 ], [ 8.3231840133667, 4.180874824523926, 4.1638288497924805 ], [ 2.089242935180664, 6.261951923370361, 4.1580657958984375 ], [ 0.004925999790430069, 6.257990837097168, 6.2589311599731445 ], [ 2.088505983352661, 4.173222064971924, 6.253427028656006 ], [ 4.173358917236328, 4.171555995941162, 4.174509048461914 ], [ 6.2515997886657715, 6.257767200469971, 4.173885822296143 ], [ 4.172060012817383, 6.252468109130859, 6.259282112121582 ], [ 6.259966850280762, 4.174075126647949, 6.2527689933776855 ], [ 2.082418918609619, 2.0963499546051025, 2.084188938140869 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
168206063138313604531802458823766865205806642099710799171907311417896775370005819506802683665100541052397934835525710728053090515197873604881094172468473
1
VASP
DFT-PBE
null
[ [ -0.08265569806098938, -0.1066460832953453, -0.03309008851647377 ], [ 0.021212130784988403, -0.06443970650434494, -10.958490371704102 ], [ -10.592153549194336, -0.021027229726314545, 0.014828680083155632 ], [ 0.017697639763355255, -10.771749496459961, -0.04091509059071541 ], [ 0.07752328366041183, -0.07950428873300552, -0.0438663512468338 ], [ -0.046338699758052826, -0.038036469370126724, -0.020176250487565994 ], [ 10.668802261352539, -0.052134379744529724, 0.0027414700016379356 ], [ 0.03651126101613045, -0.02187580056488514, -0.030472099781036377 ], [ -0.036438360810279846, 0.06858553737401962, -0.06751561909914017 ], [ 0.022570820525288582, 0.0850222036242485, -0.04076949879527092 ], [ -0.05090051144361496, 0.02813190035521984, -0.048496488481760025 ], [ 0.03253408148884773, 11.121697425842285, 0.023323170840740204 ], [ 0.08013948053121567, 0.09424302726984024, -0.07202158123254776 ], [ -0.008725360035896301, 0.03145407885313034, -0.030378159135580063 ], [ 0.014982909895479679, 0.03313625976443291, -0.01608245074748993 ], [ 0.00794089026749134, 0.0045370799489319324, -0.047740388661623 ], [ -0.09861773252487183, -0.05451500043272972, 0.16769768297672272 ], [ -0.020775720477104187, -0.056742239743471146, 10.487683296203613 ], [ 0.01674496941268444, 0.016496330499649048, -0.040985699743032455 ], [ -0.06337659060955048, -0.035840779542922974, -0.019541360437870026 ], [ 0.1266259402036667, -0.069083072245121, 0.06405168026685715 ], [ 0.00839191023260355, -0.03914107009768486, 0.056754220277071 ], [ 0.060996849089860916, 0.040164459496736526, 0.00013611000031232834 ], [ 0.034597910940647125, -0.06475143134593964, 0.013053730130195618 ], [ 0.017861060798168182, 0.03891618922352791, 0.12546123564243317 ], [ -0.01570403017103672, -0.044099241495132446, 0.10745222866535187 ], [ -0.02967021055519581, 0.011983850039541721, -0.03319678083062172 ], [ -0.03562365844845772, 0.023303750902414322, -0.026929689571261406 ], [ 0.04500915855169296, 0.06929507106542587, 0.08977603167295456 ], [ 0.0022647499572485685, 0.023089900612831116, 0.03698524087667465 ], [ 0.01856417953968048, -0.004394699819386005, -0.004688759800046682 ], [ -0.01967284083366394, 0.009925910271704197, 0.002356860088184476 ], [ -0.2102276086807251, -0.1757570058107376, 0.3827163875102997 ] ]
null
[ [ 41.65131378173828, 0.03862600028514862, -0.19823899865150452 ], [ 0.038624998182058334, 42.823646545410156, -0.15846900641918182 ], [ -0.19823899865150452, -0.15846900641918182, 41.95270919799805 ] ]
true
null
null
-76.218025
null
2.037906
11.121769
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:40:07
11126538994633367096516870143139206555232738796966718972047320085030644307902611988858105493894605955857591916487033054585533443719096611587501302110087809
PO_1112653899463336709651687
{"materials-project-id": "mp-124", "temperature": 315, "hash": "1901264063649552057980032765360091244306129156863244765520539936315517545718139405924156609694941144556195633664429638527201258218040275372883302651202181", "id": "MD_1901264063649552057980032"}
MD_1901264063649552057980032
null
[ "Ag_iter_all_Ag_iter0_315_1_mp-124_interstitials_FCC2_crowdion_5" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
6484299314723868139946446471097975810238931790513259346482672545386670828568770326966402254430976236495880221466798523759089311431579223277210140891833697
CO_6484299314723868139946446
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag64
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
64
[ [ 6.9874677658081055, 2.0962400436401367, 0 ], [ 0, 8.980161666870117, 0 ], [ 0, 0, 19.95984649658203 ] ]
[ [ 1.747596025466919, 8.983926773071289, 3.577008008956909 ], [ 1.7529330253601074, 8.97696590423584, 13.559934616088867 ], [ 1.7417420148849487, 4.496849060058594, 3.5832250118255615 ], [ 1.7464940547943115, 4.493814945220947, 13.562339782714844 ], [ 5.19999885559082, 8.98102855682373, 3.5780880451202393 ], [ 5.20249605178833, 8.988653182983398, 13.557123184204102 ], [ 5.199953079223633, 4.496128082275391, 3.580082893371582 ], [ 5.1922688484191895, 4.490088939666748, 13.562085151672363 ], [ 0.03865300118923187, 8.975242614746094, 1.4089449644088745 ], [ 0.03893699869513512, 8.964683532714844, 11.390443801879883 ], [ 0.04167399927973747, 4.483944892883301, 1.4125089645385742 ], [ 0.04801100119948387, 4.489741802215576, 11.389150619506836 ], [ 3.496674060821533, 8.976269721984863, 1.4060570001602173 ], [ 3.4969890117645264, 8.978384971618652, 11.38916301727295 ], [ 3.498147964477539, 4.4872541427612305, 1.4082690477371216 ], [ 3.4898550510406494, 4.498761177062988, 11.394688606262207 ], [ 1.7477740049362183, 2.2419519424438477, 8.559123039245605 ], [ 1.7467060089111328, 2.2376129627227783, 18.55525779724121 ], [ 1.7403559684753418, 6.731579780578613, 8.571222305297852 ], [ 1.7531139850616455, 6.727757930755615, 18.554716110229492 ], [ 5.192203044891357, 2.2461819648742676, 8.570849418640137 ], [ 5.195007801055908, 2.2528610229492188, 18.549365997314453 ], [ 5.198040008544922, 6.733697891235352, 8.569028854370117 ], [ 5.194630146026611, 6.743858814239502, 18.54524803161621 ], [ 0.03432299941778183, 2.2471790313720703, 6.396378040313721 ], [ 0.04448600113391876, 2.245187997817993, 16.37331771850586 ], [ 0.045465998351573944, 6.733185768127441, 6.401882171630859 ], [ 0.04433799907565117, 6.733290195465088, 16.378807067871094 ], [ 3.4951460361480713, 2.2459568977355957, 6.4017181396484375 ], [ 3.4916529655456543, 2.2466719150543213, 16.38140106201172 ], [ 3.4945030212402344, 6.733977794647217, 6.40172004699707 ], [ 3.4960520267486572, 6.737439155578613, 16.37820053100586 ], [ 0.04339300096035004, 8.985217094421387, 8.571434020996094 ], [ 0.03979400172829628, 8.977249145507812, 18.545930862426758 ], [ 0.040633998811244965, 4.493616104125977, 8.577475547790527 ], [ 0.044169001281261444, 4.479613780975342, 18.55192756652832 ], [ 3.4948830604553223, 8.97875690460205, 8.57356071472168 ], [ 3.496074914932251, 8.98320198059082, 18.553030014038086 ], [ 3.5017309188842773, 4.488964080810547, 8.570123672485352 ], [ 3.49053692817688, 4.483845233917236, 18.547548294067383 ], [ 1.745723009109497, 8.983846664428711, 6.395650863647461 ], [ 1.7488820552825928, 8.975804328918457, 16.3741512298584 ], [ 1.739719033241272, 4.488371849060059, 6.406551837921143 ], [ 1.7488130331039429, 4.48866605758667, 16.377729415893555 ], [ 5.205973148345947, 8.984460830688477, 6.400594234466553 ], [ 5.197704792022705, 8.9862060546875, 16.388824462890625 ], [ 5.199695110321045, 4.495199203491211, 6.404335021972656 ], [ 5.1937761306762695, 4.503355979919434, 16.38068199157715 ], [ 0.04081900045275688, 2.2441940307617188, 3.584731101989746 ], [ 0.04021900147199631, 2.2346460819244385, 13.554916381835938 ], [ 0.04274599999189377, 6.727768898010254, 3.5781190395355225 ], [ 0.04342599958181381, 6.737007141113281, 13.556717872619629 ], [ 3.493485927581787, 2.2420239448547363, 3.5747649669647217 ], [ 3.489449977874756, 2.246561050415039, 13.559436798095703 ], [ 3.4915568828582764, 6.7380170822143555, 3.5819780826568604 ], [ 3.4949800968170166, 6.7325239181518555, 13.558732986450195 ], [ 1.7526170015335083, 2.2522389888763428, 1.4079220294952393 ], [ 1.7470910549163818, 2.2409729957580566, 11.389525413513184 ], [ 1.7487139701843262, 6.7355241775512695, 1.4055360555648804 ], [ 1.7477120161056519, 6.734463214874268, 11.391937255859375 ], [ 5.201162815093994, 2.2438290119171143, 1.4134349822998047 ], [ 5.192190170288086, 2.249358892440796, 11.39193344116211 ], [ 5.1955108642578125, 6.736905097961426, 1.4058500528335571 ], [ 5.199830055236816, 6.733938217163086, 11.392637252807617 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
1801124657179078077023435929883859079196271667077276825365727268683693612363404212470410738383464223749245119397957009565214563273437431281277517338938663
1
VASP
DFT-PBE
null
[ [ 0.20403766632080078, -0.03007427044212818, 0.3694177567958832 ], [ 0.2084335833787918, -0.0022467700764536858, 0.364849328994751 ], [ 0.26005977392196655, -0.05056503042578697, 0.37522682547569275 ], [ 0.19559206068515778, -0.04031623154878616, 0.38705626130104065 ], [ -25.386554718017578, 2.2022314071655273, 0.1549704670906067 ], [ -25.53517723083496, 2.181293487548828, 0.18424473702907562 ], [ -25.54694175720215, 2.193105697631836, 0.08854957669973373 ], [ -24.963096618652344, 2.1878674030303955, 0.25899913907051086 ], [ 25.823543548583984, -2.1591784954071045, -0.2157732993364334 ], [ 25.007020950317383, -2.296088218688965, -0.1624981164932251 ], [ 25.12700653076172, -2.158952474594116, -0.06475523114204407 ], [ 25.04815673828125, -2.054288625717163, -0.18297384679317474 ], [ -0.23264403641223907, 0.034517619758844376, -0.3653610050678253 ], [ -0.22167716920375824, 0.00817910023033619, -0.3796127140522003 ], [ -0.22961415350437164, 0.027986610308289528, -0.36332663893699646 ], [ -0.22080892324447632, -0.027703670784831047, -0.41020408272743225 ], [ 0.2100703865289688, 0.01971909962594509, 0.4184314012527466 ], [ 0.20442232489585876, -0.0077054197899997234, 0.3476625084877014 ], [ 0.2542571425437927, 0.01148940995335579, 0.3885979652404785 ], [ 0.19594870507717133, 0.015796400606632233, 0.3432610034942627 ], [ -24.827972412109375, 1.9686858654022217, 0.1597852259874344 ], [ -25.19537353515625, 2.2114644050598145, 0.2105007767677307 ], [ -25.47991180419922, 2.0427746772766113, 0.0439433716237545 ], [ -24.79227638244629, 2.2687454223632812, 0.07619974762201309 ], [ 26.020462036132812, -2.205592632293701, -0.24535614252090454 ], [ 24.77684783935547, -2.2183547019958496, -0.2328338474035263 ], [ 25.624305725097656, -2.1884355545043945, -0.15405644476413727 ], [ 25.1058292388916, -2.178567886352539, -0.2781388759613037 ], [ -0.2076122760772705, 0.014774779789149761, -0.42591992020606995 ], [ -0.21872854232788086, 0.011467980220913887, -0.3916196823120117 ], [ -0.23685017228126526, 0.030593780800700188, -0.3797700107097626 ], [ -0.248094379901886, 0.02166694961488247, -0.39038532972335815 ], [ 24.852556228637695, -1.9976750612258911, 0.15206697583198547 ], [ 25.227558135986328, -2.2407066822052, 0.09280996024608612 ], [ 25.4823055267334, -2.0557701587677, 0.2630704939365387 ], [ 24.80584144592285, -2.2856719493865967, 0.23413975536823273 ], [ -0.23056307435035706, -0.006745859980583191, 0.3453579843044281 ], [ -0.2514866292476654, 0.004728519823402166, 0.3708471357822418 ], [ -0.2649921476840973, 0.018547289073467255, 0.39989709854125977 ], [ -0.21538159251213074, 0.03533352166414261, 0.4000591039657593 ], [ 0.22399303317070007, -0.018306950107216835, -0.3606857657432556 ], [ 0.21765336394309998, 0.007759890053421259, -0.3462148904800415 ], [ 0.24454110860824585, -0.011369270272552967, -0.3870205581188202 ], [ 0.20858514308929443, 0.004407289903610945, -0.3711552321910858 ], [ -25.65635108947754, 2.1947546005249023, -0.15839329361915588 ], [ -25.081687927246094, 2.16854190826416, -0.04955583065748215 ], [ -26.00979995727539, 2.1818764209747314, -0.05748388171195984 ], [ -24.74394416809082, 2.179485559463501, -0.05249917134642601 ], [ 25.55823516845703, -2.199244260787964, 0.17317752540111542 ], [ 24.988073348999023, -2.1767375469207764, 0.048187728971242905 ], [ 25.384246826171875, -2.169435739517212, 0.15236063301563263 ], [ 25.51427459716797, -2.201456069946289, 0.1654057800769806 ], [ -0.2171633243560791, 0.043992768973112106, 0.41658878326416016 ], [ -0.22378790378570557, 0.005929809994995594, 0.3980706036090851 ], [ -0.2138635367155075, 0.00863454956561327, 0.3683677613735199 ], [ -0.20632004737854004, 0.04036515951156616, 0.39660370349884033 ], [ 0.18263527750968933, -0.05979691818356514, -0.35868406295776367 ], [ 0.21369169652462006, -0.01639539934694767, -0.4104701280593872 ], [ 0.21395085752010345, -0.02635687030851841, -0.35378190875053406 ], [ 0.22963373363018036, -0.00147945003118366, -0.4022315740585327 ], [ -25.79405975341797, 2.1814565658569336, -0.10245063900947571 ], [ -24.998132705688477, 2.340536594390869, -0.1441451460123062 ], [ -25.13094711303711, 2.1651291847229004, -0.23825271427631378 ], [ -25.0336971282959, 2.050835371017456, -0.11303424090147018 ] ]
null
[ [ 746.1589965820312, -66.29960632324219, -0.4358449876308441 ], [ -66.29960632324219, 2.45442795753479, 0.040453001856803894 ], [ -0.4358449876308441, 0.040453001856803894, 10.614297866821289 ] ]
true
null
null
-53.221729
null
12.901108
26.114925
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:35:09
4085433658023871415619519066121033597509027572162572407030414872945024064215763993110121180908579653907047245512604517084114336821127883759796948676462553
PO_4085433658023871415619519
{"temperature": 315, "hash": "9448874345651185153904896602152043498408640619552965762906793411703841946627691234681604118158452857211706046710685768556528075034080088725605612963914522", "id": "MD_9448874345651185153904896"}
MD_9448874345651185153904896
null
[ "Ag_iter_all_Ag_iter0_315_4_eI8KAHKA9NeQjf48uVhI3OmTw2An_elastic_B222_dist03_6_1" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
9038741328587463636472859968359819012325822101026611159314141941265178910709291067016297027287657039477179192805107589984745714266219193093944610260298719
CO_9038741328587463636472859
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag64
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
64
[ [ 4.891228199005127, 0, 0 ], [ 0, 8.980161666870117, 0 ], [ 0, 0, 19.95984649658203 ] ]
[ [ 1.8942910432815552, 0.0020069999154657125, 3.580142021179199 ], [ 1.896659016609192, 8.97838306427002, 13.56164264678955 ], [ 1.8919780254364014, 4.493401050567627, 3.5832269191741943 ], [ 1.893334984779358, 4.492091178894043, 13.56269645690918 ], [ 0.21482299268245697, 8.978723526000977, 3.6029410362243652 ], [ 0.21629199385643005, 0.0023240000009536743, 13.582427024841309 ], [ 0.21451400220394135, 4.490886211395264, 3.6038289070129395 ], [ 0.21131999790668488, 4.488211154937744, 13.584687232971191 ], [ 0.13383400440216064, 8.979593276977539, 1.3857970237731934 ], [ 0.13422200083732605, 8.974761962890625, 11.366313934326172 ], [ 0.1353760063648224, 4.48884916305542, 1.3873950242996216 ], [ 0.1376429945230484, 4.491121768951416, 11.365606307983398 ], [ 3.347630023956299, 8.97824764251709, 1.4064140319824219 ], [ 3.347831964492798, 8.979686737060547, 11.387886047363281 ], [ 3.348464012145996, 4.488753795623779, 1.407410979270935 ], [ 3.3454360961914062, 4.494303226470947, 11.390718460083008 ], [ 1.8938690423965454, 2.2436020374298096, 8.566096305847168 ], [ 1.8936229944229126, 2.2411348819732666, 18.55422592163086 ], [ 1.8912709951400757, 6.733537197113037, 8.572245597839355 ], [ 1.8962160348892212, 6.7312469482421875, 18.554092407226562 ], [ 0.211435005068779, 2.24446702003479, 8.594478607177734 ], [ 0.21262000501155853, 2.24701189994812, 18.573040008544922 ], [ 0.2136020064353943, 6.733424186706543, 8.593379974365234 ], [ 0.21269400417804718, 6.737483024597168, 18.571340560913086 ], [ 0.131849005818367, 2.2476890087127686, 6.374441146850586 ], [ 0.13639700412750244, 2.2470240592956543, 16.352825164794922 ], [ 0.13655999302864075, 6.736074924468994, 6.376893997192383 ], [ 0.13641700148582458, 6.7361860275268555, 16.355459213256836 ], [ 3.346795082092285, 2.245284080505371, 6.399303913116455 ], [ 3.3459980487823486, 2.2457070350646973, 16.379257202148438 ], [ 3.3471620082855225, 6.734485149383545, 6.399156093597412 ], [ 3.3477280139923096, 6.736217021942139, 16.3774356842041 ], [ 0.1360049992799759, 0.003745000110939145, 8.594326972961426 ], [ 0.13445599377155304, 0.00046099998871795833, 18.572010040283203 ], [ 0.13506700098514557, 4.493138790130615, 8.597469329833984 ], [ 0.1361590027809143, 4.487483978271484, 18.574787139892578 ], [ 3.347227096557617, 8.979092597961426, 8.573304176330566 ], [ 3.3474419116973877, 0.001487000030465424, 18.553218841552734 ], [ 3.3498189449310303, 4.489249229431152, 8.571389198303223 ], [ 3.345515012741089, 4.487165927886963, 18.550256729125977 ], [ 1.8939199447631836, 0.0018469999777153134, 6.3961358070373535 ], [ 1.8947019577026367, 8.977890968322754, 16.375045776367188 ], [ 1.891118049621582, 4.489165782928467, 6.401512145996094 ], [ 1.8944029808044434, 4.489038944244385, 16.377138137817383 ], [ 0.21728600561618805, 0.00034699999378062785, 6.376694202423096 ], [ 0.2138970047235489, 0.0014169999631121755, 16.360355377197266 ], [ 0.2144470065832138, 4.49094820022583, 6.378183841705322 ], [ 0.21206499636173248, 4.494656085968018, 16.356552124023438 ], [ 0.13465000689029694, 2.2464311122894287, 3.6063098907470703 ], [ 0.13429899513721466, 2.2419369220733643, 13.581461906433105 ], [ 0.13536199927330017, 6.733370780944824, 3.602708101272583 ], [ 0.13582199811935425, 6.737823009490967, 13.582356452941895 ], [ 3.346496105194092, 2.2434349060058594, 3.578803062438965 ], [ 3.344801902770996, 2.2460498809814453, 13.561487197875977 ], [ 3.345823049545288, 6.736711025238037, 3.5826809406280518 ], [ 3.347280979156494, 6.733607769012451, 13.561071395874023 ], [ 1.8964149951934814, 2.2488350868225098, 1.4071849584579468 ], [ 1.8936090469360352, 2.2429709434509277, 11.387974739074707 ], [ 1.8944870233535767, 6.7353901863098145, 1.4062659740447998 ], [ 1.8943610191345215, 6.7349982261657715, 11.389198303222656 ], [ 0.21577399969100952, 2.24242901802063, 1.3880380392074585 ], [ 0.2113640010356903, 2.2452239990234375, 11.366856575012207 ], [ 0.2129250019788742, 6.734165191650391, 1.38429594039917 ], [ 0.214711993932724, 6.732751846313477, 11.367188453674316 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
5696125685494497423024994017679837502552739575906564788023605503652612964419028116298864230837918773666067893635190644665209624380551811219436710697515607
1
VASP
DFT-PBE
null
[ [ 38.96113204956055, 0.06760481745004654, 0.6796621680259705 ], [ 38.910274505615234, -0.08567971736192703, 0.7325428128242493 ], [ 39.159236907958984, 0.03176607936620712, 0.7241687774658203 ], [ 38.764991760253906, 0.0716942623257637, 0.7138323187828064 ], [ -37.55083084106445, -0.018771059811115265, 7.81411075592041 ], [ -37.46796417236328, -0.01051671989262104, 7.819937705993652 ], [ -37.70962142944336, -0.10669109970331192, 7.795750617980957 ], [ -37.409847259521484, -0.02127167023718357, 7.769584655761719 ], [ 37.70056915283203, -0.014300109818577766, -7.7708516120910645 ], [ 37.68918228149414, 0.09036771208047867, -7.820207118988037 ], [ 37.65555191040039, -0.029713250696659088, -7.777592658996582 ], [ 37.31047821044922, -0.18388289213180542, -7.816652774810791 ], [ -39.144351959228516, -0.013020999729633331, -0.7247602939605713 ], [ -39.1162109375, 0.1138739287853241, -0.7146034240722656 ], [ -39.0839729309082, 0.017252320423722267, -0.7326276898384094 ], [ -38.691162109375, 0.028806839138269424, -0.6530401110649109 ], [ 38.73725128173828, 0.0010074200108647346, 0.5997166037559509 ], [ 38.853878021240234, -0.12245190143585205, 0.7605566382408142 ], [ 39.12937927246094, 0.017181800678372383, 0.7226369976997375 ], [ 38.67985153198242, -0.11715248972177505, 0.7952495217323303 ], [ -37.34891128540039, 0.20915353298187256, 7.870739936828613 ], [ -37.461219787597656, -0.019493019208312035, 7.648597240447998 ], [ -37.70013427734375, 0.2627186179161072, 7.800422668457031 ], [ -37.28865432739258, -0.03624942898750305, 7.724973678588867 ], [ 37.751014709472656, -0.05020757019519806, -7.796016216278076 ], [ 37.43815612792969, 0.07161828875541687, -7.841493606567383 ], [ 37.47322463989258, 0.038908280432224274, -7.846603870391846 ], [ 37.55360794067383, 0.08737102150917053, -7.849634170532227 ], [ -39.184547424316406, -0.053526371717453, -0.6719346642494202 ], [ -38.81858444213867, -0.03959254175424576, -0.6070983409881592 ], [ -38.90983581542969, -0.028033090755343437, -0.6977261900901794 ], [ -38.969547271728516, -0.007092189975082874, -0.7017121911048889 ], [ 37.5299072265625, -0.13627101480960846, 7.760221004486084 ], [ 37.659725189208984, 0.04478918015956879, 7.88107967376709 ], [ 37.780120849609375, -0.13418962061405182, 7.859270095825195 ], [ 37.416324615478516, 0.2342621237039566, 7.839354991912842 ], [ -38.9553337097168, -0.12870411574840546, 0.7053377628326416 ], [ -39.10348129272461, 0.002294759964570403, 0.7586280703544617 ], [ -39.21780014038086, -0.09017553925514221, 0.6186152100563049 ], [ -38.798309326171875, -0.003261999925598502, 0.6572593450546265 ], [ 39.19175338745117, 0.02531527914106846, -0.7467509508132935 ], [ 38.891151428222656, -0.06499932706356049, -0.8513984084129333 ], [ 39.19076156616211, -0.03603465110063553, -0.6767982244491577 ], [ 38.76078414916992, -0.1117868721485138, -0.7377828359603882 ], [ -37.74467086791992, 0.029640689492225647, -7.721188068389893 ], [ -37.46434020996094, 0.09997452050447464, -7.779093265533447 ], [ -37.751251220703125, 0.07507876306772232, -7.781815052032471 ], [ -37.37989807128906, -0.016113249585032463, -7.727542400360107 ], [ 37.559486389160156, -0.008218290284276009, 7.889934539794922 ], [ 37.47157287597656, 0.06481634825468063, 7.815371990203857 ], [ 37.46570587158203, 0.010554569773375988, 7.719717979431152 ], [ 37.54197692871094, -0.010325109586119652, 7.848020076751709 ], [ -38.976871490478516, -0.040958769619464874, 0.6003637313842773 ], [ -38.8987922668457, 0.09435024857521057, 0.7627476453781128 ], [ -38.886871337890625, 0.0749315693974495, 0.743640124797821 ], [ -38.944007873535156, -0.08737385272979736, 0.7349255681037903 ], [ 38.865997314453125, 0.1117456704378128, -0.7704158425331116 ], [ 38.77410888671875, -0.03963214159011841, -0.7489849925041199 ], [ 38.82270050048828, 0.01622488908469677, -0.691010057926178 ], [ 38.965789794921875, 0.06873306632041931, -0.7179030776023865 ], [ -37.44765090942383, -0.07626362890005112, -7.701391220092773 ], [ -37.39250564575195, -0.04804594814777374, -7.857331275939941 ], [ -37.41851043701172, -0.023317070677876472, -7.775077819824219 ], [ -37.53789520263672, -0.04902639985084534, -7.860177993774414 ] ]
null
[ [ 2206.6484375, -0.1081089973449707, -0.5669729709625244 ], [ -0.1081089973449707, 591.0337524414062, 0.03184499964118004 ], [ -0.5669729709625244, 0.03184499964118004, 384.5669250488281 ] ]
true
null
null
290.104523
null
38.645355
39.222782
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:35:45
4126906433395580725327171604033387852806761572752475744667471223326315257507170266074114688605302156684126588104697319029483664835435838419812319147382427
PO_4126906433395580725327171
{"temperature": 315, "hash": "9448874345651185153904896602152043498408640619552965762906793411703841946627691234681604118158452857211706046710685768556528075034080088725605612963914522", "id": "MD_9448874345651185153904896"}
MD_9448874345651185153904896
null
[ "Ag_iter_all_Ag_iter0_315_4_eI8KAHKA9NeQjf48uVhI3OmTw2An_elastic_B222_dist03_1_6" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
8031109337125045184286327303426661622218545606545421011237187430497639825468810559200752084464079393763389193226550039888881864871983367991856290585707306
CO_8031109337125045184286327
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag8
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
8
[ [ 5.513999938964844, 0, 0 ], [ 0, 5.513999938964844, 0 ], [ 1.6541999578475952, 0, 5.513999938964844 ] ]
[ [ 6.7699151039123535, 1.3559800386428833, 5.2874298095703125 ], [ 5.234458923339844, 3.947395086288452, 0.6547020077705383 ], [ 6.0717668533325195, 4.259160995483398, 3.6982269287109375 ], [ 5.739115238189697, 1.2909510135650635, 2.5297560691833496 ], [ 2.5487220287323, 0.062341999262571335, 0.29872700572013855 ], [ 3.2425100803375244, 0.1922529935836792, 2.995584011077881 ], [ 2.917742967605591, 2.7838239669799805, 1.9102799892425537 ], [ 3.8681700229644775, 2.65008807182312, 4.681293964385986 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
2098620067728127123719003255264611193834939806313938822264295891257564758610671514876843497447441912144398946474938125100163276629823673408586858787678231
1
VASP
DFT-PBE
null
[ [ 0.01698431931436062, -0.3802223205566406, -0.3766115605831146 ], [ 0.4866211712360382, 0.40902358293533325, 1.0373387336730957 ], [ -0.13004513084888458, -0.08562535047531128, -0.8385300636291504 ], [ 0.3906260132789612, 0.44642505049705505, -0.06686531007289886 ], [ -0.20299263298511505, -0.3532082140445709, -0.11516842991113663 ], [ -0.30390554666519165, -0.4284210205078125, 0.4512803852558136 ], [ -0.15501296520233154, 0.1848987489938736, 0.06727086007595062 ], [ -0.10169582068920135, 0.2066240906715393, -0.15794922411441803 ] ]
null
[ [ -8.453189849853516, 1.1778810024261475, 1.5587489604949951 ], [ 1.1778810024261475, -7.2432098388671875, -0.933866024017334 ], [ 1.5587489604949951, -0.933866024017334, -4.121531963348389 ] ]
true
null
null
-20.244434
null
0.605934
1.216623
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:26:49
9393760335006853036215407780828309391074423436620307519890562462724736937896788559056048275060241140412072698450459861953742972362270433667312672106497458
PO_9393760335006853036215407
{"temperature": 315, "hash": "9448874345651185153904896602152043498408640619552965762906793411703841946627691234681604118158452857211706046710685768556528075034080088725605612963914522", "id": "MD_9448874345651185153904896"}
MD_9448874345651185153904896
null
[ "Ag_iter_all_Ag_iter2_5_sc_elastic_B222_dist03_10_315_15" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
4755518851629475812910936691187619582887468117701752198380037952102504930796842709770877794690883630343329346436224190464320569621971628953544918312834624
CO_4755518851629475812910936
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 8.321096420288086, 0, 0 ], [ 0, 5.824767112731934, 0 ], [ 0, 0, 8.321096420288086 ] ]
[ [ 0.33210301399230957, 2.436171054840088, 2.054755926132202 ], [ 8.223270416259766, 2.379793882369995, 6.192633152008057 ], [ 0.30757200717926025, 5.3185038566589355, 2.2445640563964844 ], [ 8.105622291564941, 5.3689069747924805, 6.3468708992004395 ], [ 4.4961419105529785, 2.4573709964752197, 2.0500268936157227 ], [ 3.877216100692749, 2.390315055847168, 6.2794342041015625 ], [ 4.4254841804504395, 5.191413879394531, 2.116791009902954 ], [ 3.876209020614624, 5.3959197998046875, 6.225277900695801 ], [ 8.25191879272461, 0.9403420090675354, 0.1436930000782013 ], [ 8.012024879455566, 0.6591140031814575, 4.201572895050049 ], [ 0.11241000145673752, 3.86258602142334, 0.07488500326871872 ], [ 0.053112998604774475, 3.8111209869384766, 4.223621845245361 ], [ 4.182979106903076, 0.8372799754142761, 0.01940000057220459 ], [ 4.295841217041016, 1.0038800239562988, 4.078354835510254 ], [ 4.184106826782227, 3.931241035461426, 8.269454956054688 ], [ 3.9924960136413574, 3.786067008972168, 4.276443958282471 ], [ 2.0901548862457275, 2.3771719932556152, 8.088414192199707 ], [ 2.0601940155029297, 2.1771039962768555, 4.1879658699035645 ], [ 1.9913040399551392, 5.42462682723999, 8.301358222961426 ], [ 2.138784885406494, 5.239727973937988, 4.026363849639893 ], [ 6.111785888671875, 2.3431429862976074, 0.07648900151252747 ], [ 6.2375102043151855, 2.5261409282684326, 4.116675853729248 ], [ 6.238317012786865, 5.202493190765381, 8.251641273498535 ], [ 6.080251216888428, 5.105758190155029, 4.347195148468018 ], [ 2.3611080646514893, 1.0507680177688599, 1.9718290567398071 ], [ 1.8236260414123535, 1.017514944076538, 6.186544895172119 ], [ 2.3870790004730225, 3.7834599018096924, 1.8524019718170166 ], [ 1.880787968635559, 4.137581825256348, 6.139474868774414 ], [ 6.436859130859375, 0.9132130146026611, 2.097115993499756 ], [ 5.992751121520996, 0.977957010269165, 6.232639789581299 ], [ 6.641637802124023, 4.094563961029053, 2.163206100463867 ], [ 5.936878204345703, 3.7118940353393555, 6.300443172454834 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
8240886953253785091892616042105621853385096477391456467026298106142024644763510490465442790599674259629430092435218256577939024667505021264597014173963382
1
VASP
DFT-PBE
null
[ [ -2.037152051925659, -0.8117529153823853, 2.5263633728027344 ], [ -2.4122514724731445, 0.9128590822219849, 1.5820307731628418 ], [ 2.6651384830474854, 0.8144635558128357, -2.8502256870269775 ], [ -1.5756912231445312, -1.1610151529312134, 0.6931260228157043 ], [ -0.17818991839885712, 0.7358804941177368, 0.2851661741733551 ], [ -0.09197288751602173, -0.6615552306175232, -0.0393674410879612 ], [ -0.8160555362701416, 1.0766254663467407, 0.6359734535217285 ], [ 2.2953848838806152, 0.7498623728752136, -0.6803675889968872 ], [ -0.5771217346191406, 0.646634042263031, -1.0407644510269165 ], [ 2.2797417640686035, 4.1017608642578125, 0.34062764048576355 ], [ -2.1416878700256348, -0.5882776975631714, -1.0534207820892334 ], [ 0.23340940475463867, -0.18881870806217194, -0.09229336678981781 ], [ -0.5052264928817749, 0.6749662160873413, 0.6835158467292786 ], [ -1.2211627960205078, -0.8324808478355408, 0.4223470091819763 ], [ -2.1040546894073486, -0.7407231330871582, 0.013901730068027973 ], [ 0.8979269862174988, -1.0575858354568481, -1.5823230743408203 ], [ 0.07153008878231049, 1.0850974321365356, 1.8806020021438599 ], [ -1.3690309524536133, 1.9241116046905518, -2.2085518836975098 ], [ 1.1941512823104858, -0.3811935782432556, -0.16667631268501282 ], [ -0.6039547920227051, 2.920767068862915, -1.4860397577285767 ], [ 2.7333145141601562, 1.219577431678772, -0.11187753081321716 ], [ 0.7475464344024658, -1.2098726034164429, -0.18194332718849182 ], [ 1.3508368730545044, 1.238451600074768, 0.5807054042816162 ], [ -0.5097531080245972, 0.9233006238937378, -0.6987942457199097 ], [ 1.0964568853378296, -1.0930449962615967, 0.5048491358757019 ], [ 0.2911420464515686, -3.667280435562134, -0.38728874921798706 ], [ -0.5814970135688782, 0.33231133222579956, 1.6770199537277222 ], [ -0.9990221261978149, -3.951122283935547, 1.0145690441131592 ], [ 0.8844514489173889, -0.22069382667541504, 0.715816080570221 ], [ 0.7719013690948486, 0.35367992520332336, 0.03826383873820305 ], [ -1.506922721862793, -3.3729937076568604, -1.575237512588501 ], [ 1.718003273010254, 0.22842887043952942, 0.5600901246070862 ] ]
null
[ [ 235.23997497558594, 3.5752859115600586, -2.2638070583343506 ], [ 3.5752859115600586, 220.6573486328125, -2.912429094314575 ], [ -2.2638070583343506, -2.912429094314575, 231.066650390625 ] ]
true
null
null
-49.903236
null
2.20318
4.705071
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:15:41
10302872327130563641424096337980939577118835256033151531987823637012564034291216641745037572308555050411616288249889349806676366835636590920410540839725023
PO_1030287232713056364142409
{"materials-project-id": "mp-124", "temperature": 1260, "hash": "8328333280534599668480665244495013534205131916250553748395247603575458621133451557343901170867215808609131575955333758669127640608507517902470598063908496", "id": "MD_8328333280534599668480665"}
MD_8328333280534599668480665
null
[ "Ag_iter_all_Ag_iter2_1_mp-124_elastic_B222_dist03_3_1260_3" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
11050815230500153174747774260516755735303731802185622774030387187303865702940571133841295852644144976889464326570101416345405464754347356430138416124912236
CO_1105081523050015317474777
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag8
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
8
[ [ 5.513999938964844, 0, 0 ], [ 0, 5.513999938964844, 0 ], [ 1.6541999578475952, 0, 5.513999938964844 ] ]
[ [ 6.284757137298584, 1.51213800907135, 4.2730560302734375 ], [ 5.404253005981445, 4.126855850219727, 0.14665700495243073 ], [ 5.869509220123291, 4.169951915740967, 2.907670021057129 ], [ 5.520772933959961, 1.2643359899520874, 1.6076819896697998 ], [ 2.712078094482422, 0.011136000044643879, 1.1816719770431519 ], [ 3.575951099395752, 0.02237500064074993, 3.953165054321289 ], [ 3.138155937194824, 2.6468679904937744, 2.6429920196533203 ], [ 3.8869218826293945, 2.788336992263794, 5.343103885650635 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
11990408760051189019620720277837471548630057563191646562882183325871404196941076969105195981902654347697284158249361195587184802909589242475533184336688036
1
VASP
DFT-PBE
null
[ [ 0.20119695365428925, -0.11617369204759598, 0.28146183490753174 ], [ -0.5458990335464478, 0.22578759491443634, -0.16954739391803741 ], [ 0.24152550101280212, -0.1774105727672577, 0.21027828752994537 ], [ -0.05339118838310242, 0.09860002994537354, -0.3358403444290161 ], [ 0.04061904177069664, -0.06417970359325409, 0.04310927167534828 ], [ -0.1357661485671997, 0.04139912128448486, -0.024600470438599586 ], [ -0.16931365430355072, 0.17530083656311035, -0.1871279925107956 ], [ 0.4214925169944763, -0.18332333862781525, 0.1811424344778061 ] ]
null
[ [ -8.339842796325684, -1.4131580591201782, 0.9566280245780945 ], [ -1.4131580591201782, -9.455119132995605, 0.2296620011329651 ], [ 0.9566280245780945, 0.2296620011329651, -5.717195987701416 ] ]
true
null
null
-20.477541
null
0.341552
0.614599
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:18:52
10650202589028529871253330851351493227144367786031483240911168366379538241815731446606458694270976065390705786540302835863269465297507403861686591150913990
PO_1065020258902852987125333
{"temperature": 315, "hash": "9448874345651185153904896602152043498408640619552965762906793411703841946627691234681604118158452857211706046710685768556528075034080088725605612963914522", "id": "MD_9448874345651185153904896"}
MD_9448874345651185153904896
null
[ "Ag_iter_all_Ag_iter2_5_sc_elastic_B222_dist03_10_315_11" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
3650720410414352911211752501615426320676114389065827205979385157102890535068325609697825540175872671051444194343355250818002307255170289054954768644987724
CO_3650720410414352911211752
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 2.0377919673919678, -5.0422282218933105, 0 ], [ 2.0377919673919678, 5.0422282218933105, 0 ], [ 0, 0, 18.927417755126953 ] ]
[ [ 0.21144799888134003, 0.0044120000675320625, 4.7284111976623535 ], [ 0.21369299292564392, -0.003154000034555793, 14.195175170898438 ], [ 1.4524400234222412, 2.5224030017852783, 4.736865043640137 ], [ 1.457414984703064, 2.518531084060669, 14.199559211730957 ], [ 1.4575510025024414, -2.5176749229431152, 4.72907018661499 ], [ 1.460966944694519, -2.509208917617798, 14.19185733795166 ], [ 2.7003560066223145, 0.0026839999482035637, 4.7328410148620605 ], [ 2.6950480937957764, -0.003759999992325902, 14.198630332946777 ], [ 0.20795999467372894, -0.0012440000427886844, 18.926652908325195 ], [ 0.2061769962310791, -0.015196999534964561, 9.464058876037598 ], [ 1.4567339420318604, 2.511712074279785, 0.0021899999119341373 ], [ 1.462448000907898, 2.5182108879089355, 9.462076187133789 ], [ 1.4594459533691406, -2.5185890197753906, 18.924678802490234 ], [ 1.461298942565918, -2.5164549350738525, 9.464472770690918 ], [ 2.7009270191192627, -0.0033229999244213104, 18.9261474609375 ], [ 2.694322109222412, 0.012052999809384346, 9.470147132873535 ], [ 1.6689599752426147, -0.8438299894332886, 7.08448600769043 ], [ 1.6668339967727661, -0.8501740097999573, 16.568796157836914 ], [ 2.9026501178741455, 1.6680450439453125, 7.099273204803467 ], [ 2.914872884750366, 1.6635969877243042, 16.566926956176758 ], [ 0.8654080033302307, 1.6827219724655151, 7.099335193634033 ], [ 0.8711659908294678, 1.6903289556503296, 16.561166763305664 ], [ 2.1196060180664062, 4.191711902618408, 7.098444938659668 ], [ 2.11612606048584, 4.204285144805908, 16.555814743041992 ], [ 1.661234974861145, 0.8480550050735474, 2.361530065536499 ], [ 1.6708190441131592, 0.8452759981155396, 11.822027206420898 ], [ 0.8751220107078552, -1.6832929849624634, 2.368208885192871 ], [ 0.8736090064048767, -1.683109998703003, 11.828662872314453 ], [ 2.912097930908203, -1.6707719564437866, 2.3685250282287598 ], [ 2.908813953399658, -1.6700290441513062, 11.832033157348633 ], [ 2.117342948913574, -4.1993279457092285, 2.3690059185028076 ], [ 2.1219260692596436, -4.194884777069092, 11.829035758972168 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
8893003634253722148889645371905676527990974046673916087742677147107378488775953132550394642878036668191925399419469081422272421363678643157017856915666762
1
VASP
DFT-PBE
null
[ [ 43.28297805786133, -0.021928539499640465, -0.007822190411388874 ], [ 42.75001907348633, 0.14227479696273804, -0.19021061062812805 ], [ 0.890162467956543, -1.4595564603805542, 0.28132808208465576 ], [ 0.7370564937591553, -1.6393170356750488, 0.23967234790325165 ], [ -0.17693276703357697, 1.4512332677841187, -0.2302529662847519 ], [ -0.034164659678936005, 1.3815274238586426, -0.1810498833656311 ], [ -43.266014099121094, -0.020529910922050476, 0.07622707635164261 ], [ -42.72085189819336, 0.12589065730571747, 0.0633135512471199 ], [ 43.5201416015625, 0.01688924990594387, 0.03327738866209984 ], [ 43.194847106933594, -0.5695489048957825, -0.13865914940834045 ], [ 0.6513172388076782, -1.5165573358535767, -0.12341371923685074 ], [ 0.14624814689159393, -1.5207568407058716, -0.19774335622787476 ], [ 0.06418737024068832, 1.5900230407714844, 0.22184371948242188 ], [ 0.5412235260009766, 1.4777361154556274, 0.18049825727939606 ], [ -43.49794006347656, -0.055957548320293427, 0.03256909176707268 ], [ -43.15202331542969, 0.5934916138648987, 0.05572099983692169 ], [ 43.001708984375, -0.06902904063463211, -0.2838633060455322 ], [ 42.866065979003906, -0.49533748626708984, 0.3310472071170807 ], [ -0.29146093130111694, -2.264251947402954, -0.018242649734020233 ], [ -1.029686689376831, -2.3195619583129883, -0.06712628155946732 ], [ -0.40268605947494507, 0.7939849495887756, 0.02245860919356346 ], [ 0.3024504780769348, 0.8895785808563232, -0.06832779943943024 ], [ -43.0306282043457, -1.4861581325531006, 0.3385695815086365 ], [ -42.88400650024414, -1.1442018747329712, -0.2814810276031494 ], [ 43.41638946533203, 0.3317194879055023, -0.19018732011318207 ], [ 43.01455307006836, 0.19296906888484955, -0.09836892783641815 ], [ -0.40732795000076294, -0.8124234080314636, -0.06752415001392365 ], [ -0.6066359281539917, -0.7890239953994751, -0.04688622057437897 ], [ -0.3202874958515167, 2.2839431762695312, -0.025223130360245705 ], [ -0.1005726307630539, 2.261195421218872, 0.015264909714460373 ], [ -43.40094757080078, 1.2596391439437866, 0.11055613309144974 ], [ -43.0550537109375, 1.391871690750122, 0.2142459750175476 ] ]
null
[ [ 1132.068115234375, -0.9782620072364807, -1.2672640085220337 ], [ -0.9782620072364807, 160.27532958984375, -0.14707499742507935 ], [ -1.2672640085220337, -0.14707499742507935, 157.73289489746094 ] ]
true
null
null
108.90696
null
22.377914
43.520158
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:23:52
10514192502749587107198585725782223511031290091480229975345394565612510811516817141108168303279284174801348372431846558590691166692186653071050240946145913
PO_1051419250274958710719858
{"materials-project-id": "mp-8566", "temperature": 1260, "hash": "3607014462430280100943246663438427879436346551450381038823753778253088670965950441956008500589099843141438118981671400718353914148461928019545349757294996", "id": "MD_3607014462430280100943246"}
MD_3607014462430280100943246
null
[ "Ag_iter_all_Ag_iter0_1260_2_mp-8566_elastic_B222_dist03_1_7" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
10699316505974633055883872921100276631262745020289579315880895278253343176051291715400717559522187823529080991553905679264791841229508193822240213968432966
CO_1069931650597463305588387
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag31
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
31
[ [ 8.321096420288086, 0, 0 ], [ 0, 8.321096420288086, 0 ], [ 0, 0, 8.321096420288086 ] ]
[ [ 0.07989999651908875, 2.2136659622192383, 6.22776985168457 ], [ 0.15684300661087036, 6.254458904266357, 2.1575469970703125 ], [ 8.266892433166504, 6.418114185333252, 6.315756797790527 ], [ 4.212540149688721, 2.1544480323791504, 2.1583149433135986 ], [ 4.223641872406006, 2.0908279418945312, 6.283707141876221 ], [ 4.293845176696777, 6.380520820617676, 2.085505962371826 ], [ 4.212325096130371, 6.303163051605225, 6.271202087402344 ], [ 8.281660079956055, 0.02132599987089634, 0.08186999708414078 ], [ 8.319040298461914, 0.0821240022778511, 4.196812152862549 ], [ 8.293477058410645, 4.050004959106445, 0.08129200339317322 ], [ 0.05944399908185005, 4.13362979888916, 4.206665992736816 ], [ 4.264101982116699, 0.11801400035619736, 0.02917799912393093 ], [ 4.25740909576416, 8.309849739074707, 4.1873860359191895 ], [ 4.284770965576172, 4.180830001831055, 0.04568399861454964 ], [ 4.311233997344971, 4.183133125305176, 4.2160820960998535 ], [ 2.0452890396118164, 2.2418060302734375, 0.15720899403095245 ], [ 2.1700010299682617, 2.0989890098571777, 4.041600227355957 ], [ 2.1292219161987305, 6.155614852905273, 0.11810799688100815 ], [ 2.0314009189605713, 6.242313861846924, 4.221271991729736 ], [ 6.4184770584106445, 2.004249095916748, 0.16779300570487976 ], [ 6.208277225494385, 2.09489107131958, 4.256661891937256 ], [ 6.246679782867432, 6.371171951293945, 0.05496300011873245 ], [ 6.331669807434082, 6.215723037719727, 4.1877851486206055 ], [ 2.052253007888794, 0.13801699876785278, 2.065635919570923 ], [ 1.9849200248718262, 0.1287190020084381, 6.26710319519043 ], [ 2.159420967102051, 4.284189224243164, 2.0532939434051514 ], [ 2.1435511112213135, 4.215257167816162, 6.29336404800415 ], [ 6.350433826446533, 0.06685499846935272, 2.136967897415161 ], [ 6.304495811462402, 0.04904999956488609, 6.335238933563232 ], [ 6.243095874786377, 4.207604885101318, 2.179203987121582 ], [ 6.339794158935547, 4.196061134338379, 6.3393449783325195 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
6756035873722197726120165004062477097082067136014620453386678301835528540980732191732365703817402215589796128504304304058770589238149355999122243773464409
1
VASP
DFT-PBE
null
[ [ -0.06031090021133423, -0.3632071018218994, 0.13225309550762177 ], [ -0.5807905197143555, 0.07342960685491562, -0.15182243287563324 ], [ 0.45737704634666443, -0.6500316858291626, -0.012859649956226349 ], [ 0.10287486761808395, -0.17049729824066162, -0.279003381729126 ], [ -0.2505994141101837, 0.09001491963863373, 0.1249740794301033 ], [ -0.40429073572158813, -0.19437195360660553, 0.18411828577518463 ], [ -0.17330318689346313, -0.00818403996527195, 0.05140553042292595 ], [ 0.744047224521637, 0.03424499183893204, 0.04001323878765106 ], [ 0.10441338270902634, 0.09622622281312943, -0.13699324429035187 ], [ 0.014608530327677727, 0.6755000948905945, 0.17955723404884338 ], [ -0.015274950303137302, 0.08619911968708038, -0.21580062806606293 ], [ -0.5293517708778381, -0.054581690579652786, 0.05637028068304062 ], [ -0.2849363386631012, 0.030931349843740463, 0.10490059852600098 ], [ -0.0011171699734404683, -0.030886510387063026, -0.08157215267419815 ], [ -0.5445502996444702, 0.2374311089515686, 0.14974279701709747 ], [ 0.24216821789741516, -0.48809996247291565, -0.32199227809906006 ], [ -0.23129285871982574, 0.212164044380188, 0.4666501581668854 ], [ 0.01443708036094904, 0.6776254773139954, -0.6255958676338196 ], [ 0.4362010359764099, 0.21077267825603485, 0.1290115863084793 ], [ -0.41925638914108276, 0.6192610859870911, -0.1969645768404007 ], [ 0.4214197099208832, 0.026347540318965912, -0.16807959973812103 ], [ 0.17456528544425964, -0.4924874007701874, 0.06334616243839264 ], [ 0.009360400028526783, 0.25602948665618896, 0.06936371326446533 ], [ 0.14201782643795013, -0.33807262778282166, 0.008134989999234676 ], [ 0.5096809267997742, -0.18245631456375122, 0.17104606330394745 ], [ 0.10751856118440628, -0.41512054204940796, 0.6565452218055725 ], [ 0.033546578139066696, -0.021825680509209633, -0.05987656116485596 ], [ -0.03711317107081413, -0.07904268801212311, 0.3272746801376343 ], [ -0.19380922615528107, 0.21785758435726166, -0.33205658197402954 ], [ 0.3791597783565521, -0.09037023782730103, -0.29043981432914734 ], [ -0.16756246984004974, 0.035253848880529404, -0.04210902005434036 ] ]
null
[ [ -4.1558451652526855, -0.5820249915122986, -0.4959869980812073 ], [ -0.5820249915122986, -3.304943084716797, -0.3652670085430145 ], [ -0.4959869980812073, -0.3652670085430145, -3.665433883666992 ] ]
true
null
null
-82.647552
null
0.463917
0.922364
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:14:34
10685434128984158874749192759950048193819530944908111496478410769129878865907300677130061440817811418880999468705328044519687097443500748828870656152557316
PO_1068543412898415887474919
{"materials-project-id": "mp-124", "temperature": 315, "hash": "1901264063649552057980032765360091244306129156863244765520539936315517545718139405924156609694941144556195633664429638527201258218040275372883302651202181", "id": "MD_1901264063649552057980032"}
MD_1901264063649552057980032
null
[ "Ag_iter_all_Ag_iter0_315_1_mp-124_vacancies_Vac_0_9" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
10210867056878797135675108205223439906213977689576237611814973854645391993327936500208922080534196275690277639230884974802273009408833302867470689207526450
CO_1021086705687879713567510
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 3.7844719886779785, -5.0422282218933105, 0 ], [ 3.7844719886779785, 5.0422282218933105, 0 ], [ 0, 0, 18.927417755126953 ] ]
[ [ 3.748378038406372, -4.966784954071045, 4.675041198730469 ], [ 0.05828600004315376, -0.051516998559236526, 14.197731018066406 ], [ 5.114931106567383, -2.3577420711517334, 4.79589319229126 ], [ 5.2097249031066895, -2.417678117752075, 14.251511573791504 ], [ 5.258252143859863, 2.4327709674835205, 4.687221050262451 ], [ 5.304418087005615, 2.563011884689331, 14.142065048217773 ], [ 2.982896089553833, 0.0532039999961853, 4.733026027679443 ], [ 2.840778112411499, -0.051281001418828964, 14.234166145324707 ], [ 7.440624237060547, -0.025072000920772552, 18.911165237426758 ], [ 3.673880100250244, 4.823872089385986, 9.468729019165039 ], [ 5.199924945831299, -2.5272510051727295, 0.033799998462200165 ], [ 5.315906047821045, -2.414670944213867, 9.443360328674316 ], [ 5.27554988861084, 2.4091789722442627, 18.888526916503906 ], [ 5.288269996643066, 2.457406997680664, 9.46786117553711 ], [ 3.0256600379943848, -0.05489400029182434, 18.921743392944336 ], [ 2.877626895904541, 0.15118199586868286, 9.544455528259277 ], [ 1.4424400329589844, -0.8995429873466492, 6.915295124053955 ], [ 1.4141860008239746, -0.9707900285720825, 16.660171508789062 ], [ 2.8073019981384277, 1.6572320461273193, 7.118762016296387 ], [ 3.0480329990386963, 1.6008340120315552, 16.651657104492188 ], [ 2.822983980178833, -3.44006609916687, 7.1220622062683105 ], [ 2.889611005783081, -3.3205349445343018, 16.55266761779785 ], [ 4.415759086608887, -0.9374920129776001, 7.099825859069824 ], [ 4.363158226013184, -0.7651609778404236, 16.484268188476562 ], [ 1.2710399627685547, 0.9513580203056335, 2.311681032180786 ], [ 1.4635260105133057, 0.9215350151062012, 11.73121166229248 ], [ 2.985537052154541, 3.4200439453125, 2.408447027206421 ], [ 2.9716999530792236, 3.4248790740966797, 11.823084831237793 ], [ 2.9671080112457275, -1.70169198513031, 2.40681791305542 ], [ 2.90504789352417, -1.6866010427474976, 11.861042976379395 ], [ 4.432308197021484, 0.8293899893760681, 2.406883955001831 ], [ 4.465969085693359, 0.8928729891777039, 11.81593132019043 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
6827036471841393807621180057186523538044842985492760545037985042765725556905728940708803773471102882842251926276982060951539480010793220655486762227684437
1
VASP
DFT-PBE
null
[ [ -0.3057546019554138, -0.01866406947374344, 0.06053180992603302 ], [ -0.5911683440208435, 0.22517088055610657, 0.014709210023283958 ], [ -0.05551714822649956, -0.04704948887228966, -0.3039080500602722 ], [ -0.09219878911972046, 0.0003908200014848262, -0.07253388315439224 ], [ -0.19883635640144348, -0.16736173629760742, -0.12430392950773239 ], [ -0.3571544885635376, -0.6600186824798584, 0.0908590629696846 ], [ 0.03062593936920166, 0.06061981990933418, -0.1499173790216446 ], [ 0.4587151110172272, 0.4465373754501343, -0.20849250257015228 ], [ -0.19649387896060944, -0.022418029606342316, -0.01704237051308155 ], [ -0.1319081336259842, 0.3095783293247223, -0.2569013833999634 ], [ -0.13852885365486145, 0.3430856466293335, -0.28960198163986206 ], [ -0.3706757724285126, 0.32893243432044983, 0.011312030255794525 ], [ -0.25907570123672485, -0.22846414148807526, 0.466214656829834 ], [ -0.12868711352348328, -0.08685736358165741, 0.027711639180779457 ], [ -0.052321989089250565, -0.020224710926413536, 0.3288477957248688 ], [ 0.3453415632247925, -0.5203918814659119, -0.5095124244689941 ], [ -0.1677469164133072, 0.040600989013910294, 0.6063195466995239 ], [ -0.28455018997192383, 0.41041138768196106, -0.25312334299087524 ], [ 0.23252108693122864, 0.2979877293109894, -0.16239450871944427 ], [ -0.0908317118883133, 0.8003931641578674, -0.15564283728599548 ], [ 0.2745381295681, -0.2599574327468872, -0.07137326896190643 ], [ 0.4224746823310852, -0.49456092715263367, -0.14413884282112122 ], [ 0.088413767516613, 0.2283153235912323, 0.2591775953769684 ], [ 0.6640698313713074, -0.4589698016643524, 0.16055874526500702 ], [ 0.19631342589855194, -0.1674109250307083, 0.24565866589546204 ], [ -0.37348100543022156, 0.03027673065662384, 0.5873486399650574 ], [ 0.0927191823720932, 0.004512430168688297, -0.021183859556913376 ], [ 0.11270066350698471, 0.038219109177589417, 0.2473590075969696 ], [ 0.1297793835401535, -0.23137126863002777, -0.12014699727296829 ], [ 0.2873470187187195, -0.1627872884273529, -0.2555587589740753 ], [ 0.23345446586608887, 0.04765082150697708, -0.15172718465328217 ], [ 0.2259393334388733, -0.06721918284893036, 0.16046559810638428 ] ]
null
[ [ -35.01087951660156, -0.9483619928359985, -1.7299129962921143 ], [ -0.9483619928359985, -28.502857208251953, -0.3407000005245209 ], [ -1.7299129962921143, -0.3407000005245209, -23.984312057495117 ] ]
true
null
null
-78.087433
null
0.439796
0.823056
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:30:10
6233639449588207484578145312759815026510124399823225236656317137197037347770015531274740286517128222493710779593511959229870739099184911416121480555549109
PO_6233639449588207484578145
{"materials-project-id": "mp-8566", "temperature": 315, "hash": "11326703528402139559006629925880682899840813171508102634762040985168369805329894642619776158735266129511126154804486013599086314589801340094026476560417474", "id": "MD_1132670352840213955900662"}
MD_1132670352840213955900662
null
[ "Ag_iter_all_Ag_iter0_315_2_mp-8566_elastic_B222_dist03_0_12" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
3830422026350512665328827018610645990533265005131376960797452922126243464606010442428914869226549783539332858813194195432520742595313333518438460792855002
CO_3830422026350512665328827
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag24
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
24
[ [ -5.89218807220459, 0, 0 ], [ 2.946094036102295, 5.102784156799316, 1.5308350324630737 ], [ 2.94608998298645, -1.7009259462356567, -14.919577598571777 ] ]
[ [ -2.866982936859131, 0.06673099845647812, -0.1083419993519783 ], [ -1.3730189800262451, -0.7741879820823669, -7.317841053009033 ], [ -1.4166300296783447, 2.617326021194458, -0.07108599692583084 ], [ 0.07508300244808197, 1.7552889585494995, -7.280726909637451 ], [ -5.806621074676514, 0.043189000338315964, -0.10478299856185913 ], [ -4.323760986328125, -0.7452999949455261, -7.326220989227295 ], [ 1.5590150356292725, 2.599925994873047, -0.0819069966673851 ], [ 3.0005578994750977, 1.7262070178985596, -7.280653953552246 ], [ 0.0460829995572567, 1.6653679609298706, -2.4697771072387695 ], [ 1.5224100351333618, 0.7745169997215271, -9.669119834899902 ], [ 1.54264497756958, 4.15334415435791, -2.3963611125946045 ], [ 3.0345799922943115, 3.32260799407959, -9.612207412719727 ], [ -2.8705239295959473, 1.6551049947738647, -2.479991912841797 ], [ -1.396206021308899, 0.8132209777832031, -9.672658920288086 ], [ -1.3870530128479004, 4.149526119232178, -2.4094340801239014 ], [ 0.06143299862742424, 3.3436899185180664, -9.587506294250488 ], [ 0.10129699856042862, 0.05087300017476082, -4.960879802703857 ], [ 1.5703469514846802, -0.8109790086746216, -12.109173774719238 ], [ 1.5544830560684204, 2.4902560710906982, -4.82875394821167 ], [ 3.0774478912353516, 1.6619620323181152, -12.03532600402832 ], [ -2.8678250312805176, 0.0572579987347126, -4.915740966796875 ], [ -1.3846219778060913, -0.7703499794006348, -12.125960350036621 ], [ -1.3640079498291016, 2.4868929386138916, -4.837182998657227 ], [ 0.0936719998717308, 1.7080670595169067, -12.069008827209473 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
9322658872005079057973066636718046704886559369679381294155718190202717909502423653206350534825549536889617854134801932841864315446520286067029705994249232
1
VASP
DFT-PBE
null
[ [ -0.08340419828891754, 2.7345821857452393, -2.3428311347961426 ], [ 0.05990675091743469, 9.814800262451172, -5.630244731903076 ], [ 0.07798188924789429, 0.036187540739774704, 0.5952234864234924 ], [ -0.03459027037024498, 0.2661954164505005, 0.005405449774116278 ], [ -0.050450749695301056, 4.0567307472229, -3.4272313117980957 ], [ -0.07681798934936523, 8.60568618774414, -4.951096534729004 ], [ -0.07253722101449966, 0.05277327075600624, 0.6052443981170654 ], [ 0.1094742864370346, 0.3485054075717926, 0.012887749820947647 ], [ 0.11402422934770584, -0.36570999026298523, 0.22279392182826996 ], [ 0.053409140557050705, 0.008998310193419456, -0.0940389335155487 ], [ 1.6887142658233643, -11.920095443725586, 12.49350357055664 ], [ -1.1692311763763428, -13.412001609802246, 13.540321350097656 ], [ -0.04783615097403526, -0.2641027569770813, 0.22706198692321777 ], [ -0.005482600070536137, -0.18752701580524445, 0.04797457158565521 ], [ -0.7147101759910583, -13.063122749328613, 13.48531723022461 ], [ 2.8793447017669678, -13.483366966247559, 14.229619026184082 ], [ -1.2542345523834229, 11.692152976989746, -12.012089729309082 ], [ -1.107702374458313, 14.682842254638672, -15.539947509765625 ], [ -0.05853404104709625, -9.831542015075684, 5.1253252029418945 ], [ -0.10341919213533401, -2.6857523918151855, 2.012073040008545 ], [ 0.281097412109375, 13.442000389099121, -13.2158203125 ], [ -0.5739039778709412, 12.336278915405273, -12.969064712524414 ], [ -0.05361976847052574, -8.799590110778809, 4.443901538848877 ], [ 0.14270097017288208, -4.065489292144775, 3.135993242263794 ] ]
null
[ [ 117.18006896972656, -3.3083510398864746, 2.721112012863159 ], [ -3.3083510398864746, 98.88883972167969, -86.97721099853516 ], [ 2.721112012863159, -86.97721099853516, 68.53929901123047 ] ]
true
null
null
-31.976393
null
8.856898
21.408009
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:27:38
11771588826126906694022647693688757308722300680479190711933895782991888690137317788254532642125775726091510704583707950679288630035089487448946711548090640
PO_1177158882612690669402264
{"materials-project-id": "mp-989737", "temperature": 1260, "hash": "7369907572514802664472459792656479822350432190284584914985299482512071508250441675821061406089948279795071975091192420951258952297780368277524012689188713", "id": "MD_7369907572514802664472459"}
MD_7369907572514802664472459
null
[ "Ag_iter_all_Ag_iter0_1260_0_mp-989737_elastic_B222_dist03_8_15" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
11915972128961404949249529003853615312686770694197299195394509627627025313195388276100516802329450816018351049364647829909423342871125033144695979657226291
CO_1191597212896140494924952
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag24
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
24
[ [ -5.89218807220459, 0, 0 ], [ 2.946094036102295, 5.102784156799316, -1.5308350324630737 ], [ 2.94608998298645, -1.7009259462356567, -13.899022102355957 ] ]
[ [ 0.07470999658107758, -1.4680709838867188, -13.844165802001953 ], [ -1.3925880193710327, -0.6146669983863831, -7.092020034790039 ], [ 1.545220971107483, 0.9053030014038086, -14.02746295928955 ], [ 0.07572600245475769, 1.7546160221099854, -7.284091949462891 ], [ 3.0237669944763184, -1.480044960975647, -13.842373847961426 ], [ 1.5468759536743164, -0.5990750193595886, -7.094274044036865 ], [ -1.3921359777450562, 0.8997380137443542, -14.033432960510254 ], [ -2.8771190643310547, 1.7438440322875977, -7.283977031707764 ], [ 0.05708400160074234, 1.6570370197296143, -2.4711239337921143 ], [ 1.531093955039978, 0.794609010219574, -9.669571876525879 ], [ 1.5402460098266602, 4.005459785461426, -2.668610095977783 ], [ 3.0236198902130127, 3.17301607131958, -9.871378898620605 ], [ -2.8786749839782715, 1.6538660526275635, -2.475153923034668 ], [ -1.4049270153045654, 0.8080919981002808, -9.66998291015625 ], [ -1.3978179693222046, 4.0060529708862305, -2.6747119426727295 ], [ 0.06644900143146515, 3.178508996963501, -9.86507797241211 ], [ 0.10715100169181824, -0.008522000163793564, -4.865157127380371 ], [ 1.5764809846878052, -0.8570680022239685, -11.976363182067871 ], [ 1.5700030326843262, 2.5485470294952393, -4.8667988777160645 ], [ 3.058669090270996, 1.709149956703186, -12.029382705688477 ], [ -2.848012924194336, -0.007846999913454056, -4.848430156707764 ], [ -1.373062014579773, -0.8406090140342712, -11.98283576965332 ], [ -1.3666069507598877, 2.546255111694336, -4.869723796844482 ], [ 0.10000800341367722, 1.7286429405212402, -12.040632247924805 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
740843105130610476122992240062151696277686655499515084859037157613012335877260811542857461114463297661091187752843684984120503607582852240486559007285973
1
VASP
DFT-PBE
null
[ [ 0.11523398756980896, 2.9912285804748535, 1.2061086893081665 ], [ -0.016739359125494957, 3.456554889678955, 3.594797134399414 ], [ 0.13273057341575623, 0.5604173541069031, -1.811856985092163 ], [ -0.020894790068268776, 0.7919452786445618, -0.005987599957734346 ], [ 0.09086038917303085, 3.001868724822998, 1.2186219692230225 ], [ -0.021690059453248978, 3.419725179672241, 3.5611979961395264 ], [ 0.014356019906699657, 0.6070491075515747, -1.8632551431655884 ], [ 0.0529167503118515, 0.8148437738418579, -0.00019144000543747097 ], [ 0.05379929021000862, -0.760932981967926, -0.07935404032468796 ], [ 0.0393061488866806, -0.5176143646240234, 0.22828078269958496 ], [ 0.03851519152522087, -3.7362120151519775, -4.1043572425842285 ], [ 0.0039012900087982416, -3.0956408977508545, -3.489137649536133 ], [ 0.0002757399925030768, -0.7121273875236511, -0.0823364332318306 ], [ 0.009934529662132263, -0.6057245135307312, 0.27531519532203674 ], [ 0.0363239087164402, -3.6927926540374756, -4.102570056915283 ], [ 0.04898206889629364, -3.141648769378662, -3.543360710144043 ], [ -0.06510812044143677, -0.19725890457630157, 0.847770094871521 ], [ -0.16119982302188873, 0.2802729606628418, 3.904661178588867 ], [ 0.011729669757187366, -0.16998937726020813, -0.7905042171478271 ], [ -0.13617177307605743, 0.4110366106033325, 0.5026283860206604 ], [ -0.003201219951733947, -0.22442860901355743, 0.7406051158905029 ], [ -0.13489015400409698, 0.2535594403743744, 3.9871108531951904 ], [ -0.043220531195402145, -0.17583629488945007, -0.801318347454071 ], [ -0.04555369168519974, 0.44159042835235596, 0.6070453524589539 ] ]
null
[ [ 44.284461975097656, -0.7611100077629089, -1.7319639921188354 ], [ -0.7611100077629089, 28.528099060058594, 34.783111572265625 ], [ -1.7319639921188354, 34.783111572265625, 44.7549934387207 ] ]
true
null
null
-54.265682
null
2.402378
5.550361
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:26:58
2769019624671911801899428213338172323066978662035195465283314264709694356143992464989545748077616233624296950778554741413808882483842616695889653311008731
PO_2769019624671911801899428
{"materials-project-id": "mp-989737", "temperature": 315, "hash": "1303153961966051304389306745161979687820769317562912431376859268627918911483247706423830849865130180564570440011238910665293369422487025390606993778282662", "id": "MD_1303153961966051304389306"}
MD_1303153961966051304389306
null
[ "Ag_iter_all_Ag_iter0_315_0_mp-989737_elastic_B222_dist03_9_13" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
5617230137404576840851086409400261371135741523072327222844077221584679003924086992542614585768677949656117657163457720105124109279974460288042804150749583
CO_5617230137404576840851086
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag8
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
8
[ [ 5.513999938964844, 0, 0 ], [ 0, 5.756784915924072, 0 ], [ 0, -1.584436058998108, 5.281454086303711 ] ]
[ [ 2.9630420207977295, 1.2738920450210571, 0.3362079858779907 ], [ 4.039291858673096, -0.8634679913520813, 2.9552860260009766 ], [ 2.680438995361328, 4.063197135925293, 0.4142580032348633 ], [ 5.393564224243164, 0.06699500232934952, 0.8677060008049011 ], [ 1.4260530471801758, 0.9757739901542664, 2.934619903564453 ], [ 0.024373000487685204, 2.7564380168914795, 0.4471080005168915 ], [ 1.2590919733047485, 4.055663108825684, 2.7271111011505127 ], [ 4.270144939422607, 1.9842489957809448, 3.049484968185425 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
3868441868190735515131870968610205434972988247829170772054893467593218525006581718823738379087163258819357156636885701846995474487060428697533375514099900
1
VASP
DFT-PBE
null
[ [ -0.49367615580558777, -0.0330570787191391, -0.09924838691949844 ], [ -0.4237891137599945, -0.21662534773349762, 0.6250588297843933 ], [ 0.3212505578994751, 0.27228060364723206, -0.6115204691886902 ], [ 0.38792118430137634, -0.5431966185569763, -0.9821130633354187 ], [ 0.5040625929832458, 0.691598117351532, 0.5228893160820007 ], [ -0.001504329964518547, 0.4414297044277191, -0.19058893620967865 ], [ -0.0955907478928566, -0.8092052340507507, 0.6305029392242432 ], [ -0.1993786245584488, 0.19639316201210022, 0.1052994504570961 ] ]
null
[ [ -5.7048468589782715, 0.4380890130996704, -0.8914840221405029 ], [ 0.4380890130996704, -3.022665023803711, -0.3704800009727478 ], [ -0.8914840221405029, -0.3704800009727478, -5.927367210388184 ] ]
true
null
null
-20.069475
null
0.754156
1.187473
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:02:28
12725953471866071312565164911234059699842153656951768552438343207745575756121306371010320007964365932399792814604179861795956917566429723929525605658607421
PO_1272595347186607131256516
{"temperature": 1260, "hash": "793708955579570757800968982051693420000843082157434399235740643094350109414342465319324642664231091423434192389540113951748090679376932895685941263591506", "id": "MD_7937089555795707578009689"}
MD_7937089555795707578009689
null
[ "Ag_iter_all_Ag_iter2_5_sc_elastic_B222_dist03_9_1260_5" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
8869508908675218372300944592393271860913060715642770904138069135509914685492691620527887952085997936331136224557056760388519049185951094421759154384525871
CO_8869508908675218372300944
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag7
Ag
A
[ 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
7
[ [ 5.513999938964844, 0, 0 ], [ 0, 5.513999938964844, 0 ], [ 0, 0, 5.513999938964844 ] ]
[ [ 0.033268000930547714, 0.09110800176858902, 2.8085219860076904 ], [ 0.06328699737787247, 2.7382519245147705, 0.009711000137031078 ], [ 5.49825382232666, 2.828310966491699, 2.812633991241455 ], [ 2.7837600708007812, 0.08067499846220016, 0.08523199707269669 ], [ 2.7931759357452393, 5.499475002288818, 2.762371063232422 ], [ 2.7934300899505615, 2.8149220943450928, 0.009424000047147274 ], [ 2.79988694190979, 2.8539180755615234, 2.776779890060425 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
5418752266352061349431006935310891322435320573414877284889156263940672481978825384068593091561295109555873650492104550375311132976738887445827052801565967
1
VASP
DFT-PBE
null
[ [ 0.029822509735822678, -0.04703366011381149, 0.006023020017892122 ], [ -0.10195568948984146, -0.08012046664953232, 0.2210540473461151 ], [ 0.2616584897041321, 0.12069138139486313, -0.21282316744327545 ], [ -0.017574340105056763, -0.06470411270856857, -0.3743898868560791 ], [ -0.006447419989854097, 0.5270330309867859, 0.402135968208313 ], [ 0.14428269863128662, 0.12794062495231628, 0.028742479160428047 ], [ -0.30997881293296814, -0.5848305821418762, -0.07052736729383469 ] ]
null
[ [ -2.189455986022949, -0.004449999891221523, 0.03667899966239929 ], [ -0.004449999891221523, -1.8558640480041504, -0.08229900151491165 ], [ 0.03667899966239929, -0.08229900151491165, -2.066499948501587 ] ]
true
null
null
-15.88216
null
0.367778
0.665648
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:59:14
12729863453769862740471278233657815253275619830524136113551848289652930988502242554847076219326488329818059942278644975402911359464621733357668028654938758
PO_1272986345376986274047127
{"temperature": 1260, "hash": "793708955579570757800968982051693420000843082157434399235740643094350109414342465319324642664231091423434192389540113951748090679376932895685941263591506", "id": "MD_7937089555795707578009689"}
MD_7937089555795707578009689
null
[ "Ag_iter_all_Ag_iter0_1260_5_sc_vacancies_Vac_0_4" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
6688517712516727037538365892713790899448360430000950982512025032230687363273340305889663027925941203764204914275533355937279804099797012658604223042433867
CO_6688517712516727037538365
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 2.9111320972442627, -5.0422282218933105, 1.5126680135726929 ], [ 2.9111320972442627, 5.0422282218933105, -1.5126680135726929 ], [ 0, 0, 18.927417755126953 ] ]
[ [ 0.017913000658154488, 0.004385999869555235, 4.726861953735352 ], [ 0.024454999715089798, -0.0006009999779053032, 14.19812297821045 ], [ 1.6053969860076904, 2.438926935195923, 4.547967910766602 ], [ 1.612805962562561, 2.438770055770874, 14.01343059539795 ], [ 1.6157389879226685, -2.4380431175231934, 4.915820121765137 ], [ 1.6181689500808716, -2.4309170246124268, 14.377610206604004 ], [ 2.9195261001586914, 0.0029879999347031116, 4.732269763946533 ], [ 2.911202907562256, -0.003425000002607703, 14.198042869567871 ], [ 5.817257881164551, -0.0014649999793618917, 18.926494598388672 ], [ 2.9070379734039307, 5.0292510986328125, 7.951858997344971 ], [ 1.5938730239868164, 2.4416770935058594, -0.08885599672794342 ], [ 1.5988730192184448, 2.4502129554748535, 9.37244987487793 ], [ 1.5997860431671143, -2.447650909423828, 19.0161190032959 ], [ 1.5965319871902466, -2.4481399059295654, 9.553339004516602 ], [ 2.9187428951263428, -0.003120000008493662, 18.92657470703125 ], [ 2.90985107421875, 0.009328999556601048, 9.469136238098145 ], [ 1.4506360292434692, -0.8408809900283813, 7.09140682220459 ], [ 1.4490900039672852, -0.845533013343811, 16.57248306274414 ], [ 2.763408899307251, 1.6049309968948364, 7.015944004058838 ], [ 2.7735788822174072, 1.5981099605560303, 16.481403350830078 ], [ 2.747836112976074, -3.223604917526245, 7.321948051452637 ], [ 2.7501330375671387, -3.2195920944213867, 16.7806453704834 ], [ 4.3642578125, -0.6723560094833374, 7.192432880401611 ], [ 4.359842777252197, -0.6652650237083435, 16.648906707763672 ], [ 1.4406150579452515, 0.8441389799118042, 2.3574180603027344 ], [ 1.4521809816360474, 0.8421559929847717, 11.81820011138916 ], [ 2.756869077682495, 3.222970962524414, 2.146780014038086 ], [ 2.7556679248809814, 3.2231099605560303, 11.606669425964355 ], [ 2.7703099250793457, -1.6053340435028076, 2.453671932220459 ], [ 2.7684240341186523, -1.6065700054168701, 11.915742874145508 ], [ 4.364154815673828, 0.6690300107002258, 2.275554895401001 ], [ 4.366384029388428, 0.6747379899024963, 11.73698616027832 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
6543822416034965776678957357572986568210929706507784193453831015192190437110048935504795984934000439103029253812751602498522712554858539374027536377196346
1
VASP
DFT-PBE
null
[ [ 1.418499231338501, 0.03101821057498455, -0.0457037091255188 ], [ 1.4227104187011719, -0.010644540190696716, 0.026996979489922523 ], [ 4.377543926239014, -2.5655124187469482, -5.430939197540283 ], [ 4.427408218383789, -2.539501905441284, -5.375984191894531 ], [ 4.415832996368408, 2.5045039653778076, 5.376033782958984 ], [ 4.3688812255859375, 2.4651010036468506, 5.367796897888184 ], [ 0.5654610395431519, 0.010983089916408062, -0.010474559850990772 ], [ 0.6248006224632263, 0.04612046852707863, -0.026048479601740837 ], [ 0.11141522973775864, -0.00881734024733305, -0.003256829921156168 ], [ 0.1111326515674591, 0.018085330724716187, 0.0013545199763029814 ], [ 3.621025800704956, -1.9839098453521729, -3.218367576599121 ], [ 3.5650293827056885, -1.9432945251464844, -3.213083505630493 ], [ 3.6268038749694824, 2.0120697021484375, 3.2554819583892822 ], [ 3.5874013900756836, 1.9736098051071167, 3.205437183380127 ], [ 0.13698863983154297, 0.00464625982567668, 0.02966477908194065 ], [ 0.1716974824666977, -0.05072464048862457, -0.043492771685123444 ], [ -0.591185986995697, 0.3977370858192444, 0.5020744800567627 ], [ -0.6147527694702148, 0.41228052973747253, 0.4266354739665985 ], [ -4.0648603439331055, -1.5939708948135376, -2.540987253189087 ], [ -4.161036491394043, -1.6052780151367188, -2.5707287788391113 ], [ -4.270195007324219, 5.8947367668151855, 7.827699661254883 ], [ -4.29752779006958, 5.852540969848633, 7.73061466217041 ], [ -0.16120457649230957, 4.638223171234131, 2.6738533973693848 ], [ -0.12494398653507233, 4.549150466918945, 2.6215286254882812 ], [ -0.5315712690353394, -0.3965498208999634, -0.43031105399131775 ], [ -0.5962520837783813, -0.3774421215057373, -0.3917045593261719 ], [ -4.301804542541504, -5.96624231338501, -7.808725357055664 ], [ -4.287352085113525, -5.87710428237915, -7.767115116119385 ], [ -4.114383697509766, 1.6519775390625, 2.5466880798339844 ], [ -4.076738357543945, 1.6132190227508545, 2.5265254974365234 ], [ -0.19186647236347198, -4.583751678466797, -2.646897792816162 ], [ -0.16562911868095398, -4.5731329917907715, -2.5944931507110596 ] ]
null
[ [ 66.42803192138672, -0.1368200033903122, -0.13171499967575073 ], [ -0.1368200033903122, 123.02641296386719, 68.88004302978516 ], [ -0.13171499967575073, 68.88004302978516, 79.74385833740234 ] ]
true
null
null
-62.009933
null
4.455679
10.72743
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:01:16
4125875062731891135790734927441992791823118339349792282971309338577724310150761735791676310656334588587190554183014939705459463704098242640470348257507988
PO_4125875062731891135790734
{"materials-project-id": "mp-8566", "temperature": 315, "hash": "11326703528402139559006629925880682899840813171508102634762040985168369805329894642619776158735266129511126154804486013599086314589801340094026476560417474", "id": "MD_1132670352840213955900662"}
MD_1132670352840213955900662
null
[ "Ag_iter_all_Ag_iter0_315_2_mp-8566_elastic_B222_dist03_9_4" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
2245792599241565866650834486726954886105702249167802089621381095034898214125846401253161168434503609954436051316042849772905779384777604909763120235318919
CO_2245792599241565866650834
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 0, 10.228272438049316, 0 ], [ 5.9052958488464355, 0, 0 ], [ -2.878993034362793, 0, -9.596641540527344 ] ]
[ [ 0.0015040000434964895, 0.8367210030555725, -3.592305898666382 ], [ 0.013931999914348125, 0.8205490112304688, -8.383685111999512 ], [ 2.940532922744751, 0.8436939716339111, -3.5779170989990234 ], [ 2.9517040252685547, 0.8366690278053284, -8.378131866455078 ], [ 0.005303000099956989, 5.9355387687683105, -3.58906888961792 ], [ 0.011353000067174435, 5.953260898590088, -8.389472007751465 ], [ 2.9581029415130615, 5.947564125061035, -3.5843141078948975 ], [ 2.9394149780273438, 5.933578014373779, -8.378107070922852 ], [ 1.4663059711456299, 1.7266499996185303, -1.2144780158996582 ], [ 1.4683740139007568, 1.7023919820785522, -6.009270191192627 ], [ 4.427089214324951, 1.7238080501556396, -1.2064759731292725 ], [ -1.4633389711380005, 1.7370530366897583, -6.012221813201904 ], [ 1.4838579893112183, 6.83460807800293, -1.2205049991607666 ], [ 1.4846149682998657, 6.8395562171936035, -6.011476039886475 ], [ 4.439919948577881, 6.837103843688965, -1.2153910398483276 ], [ -1.4845479726791382, 6.863828182220459, -5.998651027679443 ], [ 1.4782379865646362, 3.377854108810425, -3.6105690002441406 ], [ 1.4758529663085938, 3.3678150177001953, -8.3712739944458 ], [ 4.4136528968811035, 3.3768069744110107, -3.5824968814849854 ], [ -1.4619499444961548, 3.3679440021514893, -8.37254524230957 ], [ 1.4626489877700806, 8.493653297424316, -3.5825719833374023 ], [ 1.4698020219802856, 8.508698463439941, -8.384272575378418 ], [ 4.429871082305908, 8.4876070022583, -3.5865769386291504 ], [ -1.4843950271606445, 8.510708808898926, -8.393594741821289 ], [ -0.02035200037062168, 4.300104141235352, -1.220329999923706 ], [ 0.005276000127196312, 4.295548915863037, -6.025574207305908 ], [ 2.958717107772827, 4.290650844573975, -1.2077399492263794 ], [ 2.9570469856262207, 4.290874004364014, -6.012779235839844 ], [ 0.003945999778807163, 9.402850151062012, -1.2072759866714478 ], [ -0.004071999806910753, 9.40449047088623, -6.00618314743042 ], [ 2.955152988433838, 9.39804744720459, -1.20734703540802 ], [ 2.9588069915771484, 9.406086921691895, -6.0135908126831055 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
3406597769473420974910364292359164183796289713120867178573256583479913180844815673559917983764288557638963212924042256939982599294335732195458755984056623
1
VASP
DFT-PBE
null
[ [ -0.05486223101615906, -0.018987290561199188, -0.07153428345918655 ], [ -0.043228890746831894, 0.03872191160917282, -0.13650688529014587 ], [ 0.05123502016067505, -0.07238759845495224, -0.141689732670784 ], [ 0.06395343691110611, 0.00037061001057736576, -0.13480965793132782 ], [ -0.007273800205439329, 0.017220420762896538, -0.14891177415847778 ], [ -0.06065338850021362, 0.011226859875023365, -0.09441608190536499 ], [ -0.0181198101490736, -0.010061560198664665, -0.12567250430583954 ], [ 0.116267129778862, 0.048486120998859406, -0.13947688043117523 ], [ -0.002076609991490841, 0.02582160010933876, 0.13231639564037323 ], [ 0.06398818641901016, 0.061532940715551376, 0.12001301348209381 ], [ -0.02864190936088562, -0.010214000009000301, 0.09800957888364792 ], [ -0.06042021885514259, -0.05248913913965225, 0.15081827342510223 ], [ -0.03547460958361626, -0.0025970800779759884, 0.16488485038280487 ], [ -0.041597671806812286, 0.01087925024330616, 0.12876364588737488 ], [ -0.041370511054992676, 0.029092200100421906, 0.13303780555725098 ], [ 0.05532490834593773, -0.09827981144189835, 0.031856149435043335 ], [ -0.04227392002940178, 0.09118904918432236, -0.028884239494800568 ], [ 0.05199958011507988, 0.08551409840583801, -0.1581701785326004 ], [ 0.05789363011717796, 0.07253064960241318, -0.1403801441192627 ], [ -0.02860385924577713, 0.1166020929813385, -0.20888420939445496 ], [ 0.05598222836852074, 0.07283879816532135, -0.13649964332580566 ], [ 0.05172593891620636, -0.010827739723026752, -0.10254036635160446 ], [ -0.033642251044511795, 0.12112581729888916, -0.0830666571855545 ], [ 0.03517410159111023, -0.035705991089344025, -0.08215855807065964 ], [ 0.086020827293396, -0.12483508139848709, 0.1548248529434204 ], [ -0.01612626016139984, -0.03354085981845856, 0.17602796852588654 ], [ -0.10126998275518417, -0.07542680948972702, 0.10544922947883606 ], [ 0.009210909716784954, -0.06328777223825455, 0.1300763338804245 ], [ -0.04579123854637146, -0.036993999034166336, 0.07846447825431824 ], [ 0.013940329663455486, -0.07949382066726685, 0.10719738155603409 ], [ -0.026132090017199516, -0.03897726908326149, 0.06419885158538818 ], [ -0.025459110736846924, -0.03850036859512329, 0.15739254653453827 ] ]
null
[ [ -5.062746047973633, -0.3265089988708496, -0.0209330003708601 ], [ -0.3265089988708496, -7.084805011749268, -0.23349200189113617 ], [ -0.0209330003708601, -0.23349200189113617, -3.0588290691375732 ] ]
true
null
null
-86.773972
null
0.145815
0.240929
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:09:05
5104410655094486302114428937153033255718763296870127331441424214474272419651120726575218990467268675099264051076881643346800422933879643788824067620877282
PO_5104410655094486302114428
{"materials-project-id": "mp-10597", "temperature": 315, "hash": "12125371373539392620484177675986181439536267581609580449775364043104365556564145989438289935191621476638138105568257359142784084669494018144587940715446536", "id": "MD_1212537137353939262048417"}
MD_1212537137353939262048417
null
[ "Ag_iter_all_Ag_iter0_315_3_mp-10597_elastic_B222_dist03_10_4" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
8003056369677758514621840601767120807859196136853341242106829108668955252683537835884929098114294793024334336624628726856158991786013662541662690138428307
CO_8003056369677758514621840
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag24
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
24
[ [ -5.89218807220459, 0, 0 ], [ 2.946094036102295, 5.102784156799316, 0 ], [ 7.2688798904418945, -1.7009259462356567, -14.409299850463867 ] ]
[ [ -2.8609631061553955, 0.07156600058078766, -0.19217699766159058 ], [ -1.2936270236968994, -0.8550620079040527, -7.279745101928711 ], [ -1.4824069738388062, 2.6565239429473877, -0.11603400111198425 ], [ 0.06430599838495255, 1.8093910217285156, -7.247281074523926 ], [ -2.8390910625457764, 5.078813076019287, -0.16767099499702454 ], [ 1.6308189630508423, -0.7364979982376099, -7.309229850769043 ], [ 1.5715850591659546, 2.5945560932159424, -0.14010299742221832 ], [ 2.9386579990386963, 1.6896239519119263, -7.24271297454834 ], [ 0.0017300000181421638, 1.6569609642028809, -2.4841299057006836 ], [ 1.4822089672088623, 0.6775779724121094, -9.666189193725586 ], [ 1.535681962966919, 4.192255973815918, -2.439681053161621 ], [ 3.088840961456299, 3.4195659160614014, -9.676383018493652 ], [ -2.8313920497894287, 1.627243995666504, -2.5313069820404053 ], [ 4.546796798706055, 0.8157520294189453, -9.66357707977295 ], [ -1.3360220193862915, 4.192192077636719, -2.499785900115967 ], [ 5.9221510887146, 3.514225959777832, -9.58443832397461 ], [ 0.11134599894285202, -0.04552200064063072, -5.040164947509766 ], [ 1.5725760459899902, -0.9158650040626526, -11.926865577697754 ], [ 1.4712309837341309, 2.5095160007476807, -4.843499183654785 ], [ 3.1440939903259277, 1.6355429887771606, -11.915268898010254 ], [ -2.93326997756958, -0.02994300052523613, -4.851940155029297 ], [ 4.4919328689575195, -0.7396249771118164, -12.006898880004883 ], [ -1.3735140562057495, 2.480648994445801, -4.881855010986328 ], [ 5.965159893035889, 1.8438800573349, -12.043707847595215 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
4961192365048643251630573159662102451167171557862469562245712608750281987429388619026456856978750114445775313169227057061594979950506427963279236777525923
1
VASP
DFT-PBE
null
[ [ 0.0021371799521148205, -0.3149859607219696, 0.2970864474773407 ], [ -0.26460376381874084, 0.13838501274585724, -0.05864797905087471 ], [ 0.38283565640449524, -0.7340850830078125, -0.30385592579841614 ], [ -0.1345423012971878, -0.19139902293682098, -0.28017371892929077 ], [ -0.1693347990512848, 0.2848355174064636, 0.18500037491321564 ], [ -0.26363605260849, -0.552994430065155, 0.41557934880256653 ], [ -0.3914114534854889, -0.37690189480781555, 0.07358071208000183 ], [ 0.4924444854259491, 0.24421410262584686, -0.12640997767448425 ], [ 0.3705243766307831, -0.15399843454360962, -0.007810079958289862 ], [ 0.1557227522134781, 1.506198763847351, -0.0334426611661911 ], [ 0.26001399755477905, -0.021822389215230942, -0.4940488636493683 ], [ -0.6922092437744141, -0.7050954103469849, 0.3210664987564087 ], [ -0.29085230827331543, 0.29699304699897766, -0.008326239883899689 ], [ -0.0704815685749054, 0.3025493621826172, 0.48351797461509705 ], [ -0.37893930077552795, 0.1331263780593872, -0.20474277436733246 ], [ 0.7857451438903809, -0.8016566038131714, -0.14333133399486542 ], [ -0.22250689566135406, -0.06781183928251266, 0.7118698358535767 ], [ -0.18041929602622986, 0.61042320728302, -0.6937383413314819 ], [ 0.33242395520210266, 0.17396685481071472, 0.026303429156541824 ], [ -0.7169553637504578, 0.5725221633911133, -0.2202082872390747 ], [ 0.3794843554496765, -0.04002061113715172, -0.16844239830970764 ], [ 0.3615378737449646, -0.3479938209056854, -0.12046144157648087 ], [ -0.3518145680427551, 0.12197276949882507, -0.10263349860906601 ], [ 0.6057896614074707, -0.0764741525053978, 0.45337188243865967 ] ]
null
[ [ -2.6299920082092285, -2.241580009460449, 0.7271860241889954 ], [ -2.241580009460449, 1.0973149538040161, 2.9912819862365723 ], [ 0.7271860241889954, 2.9912819862365723, 7.779705047607422 ] ]
true
null
null
-63.917202
null
0.641372
1.514597
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:31:10
2417899286329002480525475367112025192443251359135919017844167852041154772006113947307511735333590540573476722869593691379512323722928872122158336047254790
PO_2417899286329002480525475
{"materials-project-id": "mp-989737", "temperature": 315, "hash": "1303153961966051304389306745161979687820769317562912431376859268627918911483247706423830849865130180564570440011238910665293369422487025390606993778282662", "id": "MD_1303153961966051304389306"}
MD_1303153961966051304389306
null
[ "Ag_iter_all_Ag_iter0_315_0_mp-989737_elastic_B222_dist03_11_16" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
7976293213971636555345795669763147355340461624235014795623997375605482908186538831046454433729939360460855196884560411192097837837808298561347641275318475
CO_7976293213971636555345795
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag24
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
24
[ [ 5.89218807220459, 0, 0 ], [ -2.946094036102295, 5.327463150024414, 0 ], [ 0.000003999999989900971, -0.5888379812240601, 13.801606178283691 ] ]
[ [ 0.13747799396514893, 0.4645189940929413, 0.4386900067329407 ], [ 1.3235169649124146, 2.8732430934906006, 7.3625102043151855 ], [ 3.923577070236206, 3.1145811080932617, 0.46140599250793457 ], [ 2.968143939971924, -0.03510899841785431, 7.331141948699951 ], [ 2.7754530906677246, 0.5530080199241638, 0.549718976020813 ], [ 4.221913814544678, 2.5272281169891357, 7.380951881408691 ], [ 1.1727240085601807, 3.4268391132354736, 0.5363029837608337 ], [ 0.08714199811220169, -0.2327509969472885, 7.483015060424805 ], [ 2.715682029724121, 2.457850933074951, 2.8302230834960938 ], [ -1.55377995967865, 4.699632167816162, 10.052303314208984 ], [ 1.6216859817504883, 4.948970794677734, 2.5160460472106934 ], [ -0.03975699841976166, 2.102724075317383, 9.472920417785645 ], [ -0.21372400224208832, 2.2124550342559814, 2.459041118621826 ], [ 1.62539803981781, 4.342073917388916, 9.705146789550781 ], [ -1.5395499467849731, 5.109045028686523, 2.737143039703369 ], [ 2.932918071746826, 1.7796599864959717, 9.658276557922363 ], [ 0.3036539852619171, 3.590322971343994, 4.898022174835205 ], [ 4.554073810577393, 0.610925018787384, 11.888051986694336 ], [ 1.0207159519195557, 1.0055960416793823, 5.4653520584106445 ], [ 3.059792995452881, 3.2518088817596436, 11.85869312286377 ], [ 3.23956298828125, 3.698723077774048, 5.266911029815674 ], [ 1.3214600086212158, 1.15339195728302, 12.2639799118042 ], [ 3.700831890106201, 0.8961009979248047, 4.903748035430908 ], [ -0.07976199686527252, 3.579674005508423, 11.865691184997559 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
11222186693573446205820141118893332920137614258611077834486696572272823996120746255590593436055872589742280818914923359295073178370166469976253741925768561
1
VASP
DFT-PBE
null
[ [ -1.1691570281982422, -0.14043037593364716, -0.7835302948951721 ], [ 0.5243399739265442, -0.3670942187309265, -0.17228181660175323 ], [ 1.0720657110214233, -0.09960070252418518, -0.03468994051218033 ], [ -0.35206517577171326, -0.06977055221796036, 0.6382504105567932 ], [ 0.9283100962638855, 0.1688111573457718, -0.5140358805656433 ], [ 0.7142658233642578, -0.2157825529575348, -0.1490667313337326 ], [ -0.17641977965831757, -0.49673229455947876, -1.1472610235214233 ], [ -0.49651724100112915, 0.6720824241638184, 1.3974553346633911 ], [ -0.12771359086036682, -0.5288756489753723, 0.1609318107366562 ], [ 0.25785648822784424, 0.686726987361908, -1.4197670221328735 ], [ -0.7407889366149902, 0.6439757347106934, 1.7550803422927856 ], [ -0.26174548268318176, -0.9508679509162903, 1.0548243522644043 ], [ -0.3792860805988312, 0.2729116380214691, 1.188003420829773 ], [ -0.6146101355552673, 0.4182393252849579, -0.1562015265226364 ], [ 0.6538038849830627, -0.5759774446487427, 1.157382607460022 ], [ -0.12114238739013672, -0.6466071009635925, -0.1613623946905136 ], [ -0.49499598145484924, -0.0720616802573204, -0.3620104491710663 ], [ -0.48342978954315186, 0.4881725609302521, 0.30094248056411743 ], [ 0.11059670150279999, 0.36420387029647827, -1.6008095741271973 ], [ -0.6191715598106384, 0.4670465886592865, 0.7363607883453369 ], [ -0.3895944654941559, -0.10433386266231537, -1.4807348251342773 ], [ 0.6664789915084839, -0.2989714741706848, -1.1978543996810913 ], [ 0.9753739833831787, 0.5963314175605774, -0.24985186755657196 ], [ 0.523143470287323, -0.21209141612052917, 1.0392398834228516 ] ]
null
[ [ 6.9679107666015625, 1.796990990638733, 0.08395399898290634 ], [ 1.796990990638733, 9.638991355895996, -1.9940110445022583 ], [ 0.08395399898290634, -1.9940110445022583, 21.381553649902344 ] ]
true
null
null
-61.165283
null
1.157025
2.010915
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:28:10
7938598489012243205568887458057745114625076596804566377650379920064451980163134332863705552735401779203325942842512270557578918070157861312693903897109848
PO_7938598489012243205568887
{"materials-project-id": "mp-989737", "temperature": 1260, "hash": "7369907572514802664472459792656479822350432190284584914985299482512071508250441675821061406089948279795071975091192420951258952297780368277524012689188713", "id": "MD_7369907572514802664472459"}
MD_7369907572514802664472459
null
[ "Ag_iter_all_Ag_iter2_0_mp-989737_elastic_B222_dist03_8_1260_13" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
2836670161075480542796957379594141065510204517766783927842473819442078340927936736380651505805799837132382287216599844973537185824520400771252880806755132
CO_2836670161075480542796957
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 0, 10.228272438049316, 0 ], [ 5.9052958488464355, -1.7715890407562256, 0 ], [ 0, 0, -9.596641540527344 ] ]
[ [ 0.09771399945020676, 0.8844379782676697, -3.588160991668701 ], [ 0.1024480015039444, 0.8780030012130737, -8.383790969848633 ], [ 2.9485599994659424, 0.8332449793815613, -3.5830860137939453 ], [ 2.952507972717285, 0.8308029770851135, -8.382094383239746 ], [ 0.098812997341156, 5.992472171783447, -3.5870630741119385 ], [ 0.10112500190734863, 5.99954891204834, -8.386313438415527 ], [ 2.954785108566284, 5.943767070770264, -3.5853500366210938 ], [ 2.948172092437744, 5.938844203948975, -8.382087707519531 ], [ 1.4725769758224487, 1.7285280227661133, -1.213129997253418 ], [ 1.4733220338821411, 1.71989905834198, -6.01019287109375 ], [ 4.330198764801025, 1.6732070446014404, -1.2101459503173828 ], [ 4.335348129272461, 1.678246021270752, -6.011091232299805 ], [ 1.478837013244629, 6.8404340744018555, -1.2152550220489502 ], [ 1.4790560007095337, 6.842212200164795, -6.010974884033203 ], [ 4.334949016571045, 6.787411212921143, -1.2136679887771606 ], [ 4.327764987945557, 6.797290802001953, -6.006436824798584 ], [ 1.4764480590820312, 3.3823769092559814, -3.5946381092071533 ], [ 1.4756050109863281, 3.3787930011749268, -8.379677772521973 ], [ 4.326274871826172, 3.3310580253601074, -3.5846118927001953 ], [ 4.336602210998535, 3.327178955078125, -8.379839897155762 ], [ 1.4709399938583374, 8.497088432312012, -3.584731101989746 ], [ 1.4734569787979126, 8.502397537231445, -8.384249687194824 ], [ 4.3317179679870605, 8.443400382995605, -3.5860259532928467 ], [ 4.328208923339844, 8.452230453491211, -8.387726783752441 ], [ 0.09126999974250793, 4.343442916870117, -1.2154439687728882 ], [ 0.10045299679040909, 4.341494083404541, -6.016190052032471 ], [ 2.9553229808807373, 4.287872791290283, -1.210731029510498 ], [ 2.9547629356384277, 4.287971019744873, -6.011447906494141 ], [ 0.09969999641180038, 9.453161239624023, -1.2104530334472656 ], [ 0.09714999794960022, 9.453356742858887, -6.009245872497559 ], [ 2.9540929794311523, -0.8286389708518982, -1.2106250524520874 ], [ 2.9553699493408203, -0.8257650136947632, -6.011714935302734 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
5688680073617349146393281438157974272962512518385367253208080946731559925099163668973937258998017676460408466566726720959397599013318324227217830589366013
1
VASP
DFT-PBE
null
[ [ 18.57554817199707, 10.346869468688965, -0.11330141872167587 ], [ 18.65619659423828, 10.17940616607666, -0.06427349150180817 ], [ 0.08872909098863602, -0.16209657490253448, -0.14812494814395905 ], [ 0.08000890910625458, -0.13365225493907928, -0.14687183499336243 ], [ 18.5239200592041, 10.190896034240723, -0.13895224034786224 ], [ 18.55121612548828, 10.38039779663086, -0.18058671057224274 ], [ 0.06378448754549026, -0.1400502771139145, -0.13856641948223114 ], [ 0.10652405768632889, -0.10625551640987396, -0.14849406480789185 ], [ -0.06598957628011703, 0.14736555516719818, 0.13910220563411713 ], [ -0.05016838014125824, 0.16319559514522552, 0.1382209062576294 ], [ -18.815509796142578, -10.513229370117188, 0.16240015625953674 ], [ -18.860897064208984, -10.440375328063965, 0.17874780297279358 ], [ -0.07022508978843689, 0.13646261394023895, 0.15057988464832306 ], [ -0.08716858923435211, 0.13993410766124725, 0.14152711629867554 ], [ -18.778751373291016, -10.420537948608398, 0.08182667195796967 ], [ -18.854679107666016, -10.340899467468262, 0.1086622104048729 ], [ -0.2161562740802765, 0.11633449047803879, -0.0954916700720787 ], [ -0.19869613647460938, 0.11616969108581543, -0.15784327685832977 ], [ -18.62599754333496, -9.817059516906738, -0.09654217213392258 ], [ -18.70252227783203, -9.996391296386719, -0.06643351167440414 ], [ -0.18695078790187836, 0.10719162225723267, -0.13519981503486633 ], [ -0.1962309628725052, 0.0781988725066185, -0.12716014683246613 ], [ -18.726335525512695, -9.964584350585938, -0.08097382634878159 ], [ -18.795297622680664, -9.837406158447266, -0.15036357939243317 ], [ 18.965486526489258, 10.129144668579102, 0.06475286185741425 ], [ 18.961151123046875, 10.05248737335205, 0.07860516756772995 ], [ 0.1806125044822693, -0.11232300102710724, 0.13107961416244507 ], [ 0.21024103462696075, -0.1029985323548317, 0.13398192822933197 ], [ 18.88907814025879, 10.051886558532715, 0.14177167415618896 ], [ 18.977895736694336, 9.94001579284668, 0.0791979506611824 ], [ 0.2027549147605896, -0.09523431211709976, 0.11402630060911179 ], [ 0.19835230708122253, -0.09363231062889099, 0.14434334635734558 ] ]
null
[ [ 257.1845397949219, 141.76336669921875, -0.06682399660348892 ], [ 141.76336669921875, 72.59089660644531, -0.5546709895133972 ], [ -0.06682399660348892, -0.5546709895133972, 1.3339589834213257 ] ]
true
null
null
-41.355957
null
10.790445
21.558451
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:34:21
7870993437382055156586624115810846241393302859276952768090385848091872567548625505900986455023632979262392450747944392044807658009202469196934065467254657
PO_7870993437382055156586624
{"materials-project-id": "mp-10597", "temperature": 315, "hash": "12125371373539392620484177675986181439536267581609580449775364043104365556564145989438289935191621476638138105568257359142784084669494018144587940715446536", "id": "MD_1212537137353939262048417"}
MD_1212537137353939262048417
null
[ "Ag_iter_all_Ag_iter0_315_3_mp-10597_elastic_B222_dist03_7_6" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
344565351284426720785639944091460480208823049866824336588510056485564082226528456391095930693900508841999611656232978254631846400671434524904208310758369
CO_3445653512844267207856399
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0