property_id string | property_hash string | last_modified timestamp[us] | dataset_id string | multiplicity int32 | software string | method string | energy float64 | atomic_forces list | cauchy_stress list | cauchy_stress_volume_normalized bool | electronic_band_gap float64 | electronic_band_gap_type string | formation_energy float64 | adsorption_energy float64 | atomization_energy float64 | max_force_norm float64 | mean_force_norm float64 | energy_above_hull float64 | configuration_id string | configuration_hash string | structure_hash string | cell list | positions list | pbc list | chemical_formula_hill string | chemical_formula_reduced string | chemical_formula_anonymous string | elements list | elements_ratios list | atomic_numbers list | nsites int32 | nelements int32 | nperiodic_dimensions int32 | dimension_types list | names list | labels list | property_metadata_path string | configuration_metadata_path string | hash string | configuration_metadata string | property_metadata string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1066663083026784428671652 | 1066663083026784428671652990101707506631547758368625476173766939923165703927515404899869975584930982265120460663678136967209638986100118196817438582235726 | 2025-04-17T17:35:57 | DS_08feepssbuq5_0 | 1 | VASP | DFT-PBE | -390.553476 | [
[
0.185185,
-0.010352,
-0.003735
],
[
0.068767,
-0.112565,
0.011156
],
[
-0.109268,
-0.30838,
0.003282
],
[
0.109268,
0.30838,
0.003282
],
[
-0.185185,
0.010352,
-0.003735
],
[
0.063101,
0.115837,
0.011156
],
[
-0.08... | [
[
0.03769236126404473,
0,
0
],
[
0,
0.03769236126404473,
0
],
[
0,
0,
-0.004124464128493168
]
] | false | null | null | null | null | null | 0.863328 | 0.393806 | null | CO_4802514746505020775680161 | 4802514746505020775680161999142954448860584413803344210977823962554898734996883261141511663282661305111583715729632701824577845192092934359723586910145787 | 7350954474112835244589976691218998764680789871799336164896386568236166101741343910609070520872348724689146479729457597056902640012638214345294752336357218 | [
[
8.4,
7.274613388,
0
],
[
-2.1,
10.911920082,
0
],
[
0,
0,
14
]
] | [
[
0.7,
1.21244,
0
],
[
1.4,
2.42487,
0
],
[
2.8,
2.42487,
0
],
[
3.5,
3.63731,
0
],
[
5.6,
4.84974,
0
],
[
-0.7,
3.63731,
0
],
[
0.7,
3.63731,
0
],
[
1.4,
4.84974,
0
],
[
2.8,
4.84... | [
true,
true,
true
] | C42Nb | C42Nb | A42B | [
"C",
"Nb"
] | [
0.9767441860465116,
0.023255813953488372
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
41
] | 43 | 2 | 0 | [
0,
0,
0
] | [
"DFT_data__DFT_data__NbC_data_0"
] | null | data/MD/3974/MD_9758900362497741253613974.json | null | null | null | {"input": {"incar": {"ISTART": "0", "ICHARG": "11", "LWAVE": "T", "LCHARG": "F", "LORBIT": "11", "ISMEAR": "1", "sigma": "0.1", "SYSTEM": "C", "LSORBIT": "F", "ALGO": "fast", "PREC": "acc", "EDIFF": "1E-06", "LREAL": "AUTO", "#NCORE": "4", "NELM": "1000", "NELMIN": "1", "NELMDL": "-10", "#IBRION": "2", "#POTIM": "0.2",... |
PO_1071409720021692917178270 | 10714097200216929171782709523752200696974429138641808904043377753643254924625236189798856007802891065080865227164342826051730264246054796773174803145720508 | 2025-04-16T17:39:34 | DS_08feepssbuq5_0 | 1 | VASP | DFT-PBE | -390.457294 | [
[
0.202549,
0.019709,
-0.011799
],
[
0.06446,
-0.141509,
0.005647
],
[
-0.098244,
-0.236091,
-0.008897
],
[
0.098244,
0.236091,
-0.008897
],
[
-0.202549,
-0.019709,
-0.011799
],
[
0.09032,
0.126578,
0.005647
],
[
-0.... | [
[
0.03714106124597372,
0,
0
],
[
0,
0.03714106124597372,
0
],
[
0,
0,
-0.004048754622796203
]
] | false | null | null | null | null | null | 0.948957 | 0.400104 | null | CO_4038730728133161898869395 | 4038730728133161898869395782532371538933114336468986793986591755670495136180706649827671502467845068468597275599958006005887029287753928623977542834666776 | 8943304220503715649600299678916699352711898957306389354930748356687174573103104208011911739918192089063319086581609191831905956953132565174631966865128034 | [
[
8.4,
7.274613388,
0
],
[
-2.1,
10.911920082,
0
],
[
0,
0,
14
]
] | [
[
0.7,
1.21244,
0
],
[
1.4,
2.42487,
0
],
[
2.8,
2.42487,
0
],
[
3.5,
3.63731,
0
],
[
5.6,
4.84974,
0
],
[
-0.7,
3.63731,
0
],
[
0.7,
3.63731,
0
],
[
1.4,
4.84974,
0
],
[
2.8,
4.84... | [
true,
true,
true
] | C42Cr | C42Cr | A42B | [
"C",
"Cr"
] | [
0.9767441860465116,
0.023255813953488372
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
24
] | 43 | 2 | 0 | [
0,
0,
0
] | [
"DFT_data__DFT_data__CrC_data_0"
] | null | data/MD/4216/MD_5355884116447559338004216.json | null | null | null | {"input": {"incar": {"ISTART": "0", "ICHARG": "11", "LWAVE": "T", "LCHARG": "F", "LORBIT": "11", "ISMEAR": "1", "sigma": "0.1", "SYSTEM": "C", "LSORBIT": "F", "ALGO": "fast", "PREC": "acc", "EDIFF": "1E-06", "LREAL": "AUTO", "#NCORE": "4", "NELM": "1000", "NELMIN": "1", "NELMDL": "-10", "#IBRION": "2", "#POTIM": "0.2",... |
PO_5349432363217404310134170 | 5349432363217404310134170375843579652672761741762891010852768822969829885036206586694199304259081798904607288131279368001823055884061804321913799780101184 | 2025-04-16T21:14:40 | DS_08feepssbuq5_0 | 1 | VASP | DFT-PBE | -390.605113 | [
[
0.207702,
0.014232,
-0.009166
],
[
0.080634,
-0.149314,
0.00873
],
[
-0.121636,
-0.272595,
-0.003318
],
[
0.121636,
0.272595,
-0.003318
],
[
-0.207702,
-0.014232,
-0.009166
],
[
0.088993,
0.144488,
0.00873
],
[
-0.... | [
[
0.037576637443341734,
0,
0
],
[
0,
0.037576637443341734,
0
],
[
0,
0,
-0.0027391237289486232
]
] | false | null | null | null | null | null | 0.92301 | 0.404677 | null | CO_4038730728133161898869395 | 4038730728133161898869395782532371538933114336468986793986591755670495136180706649827671502467845068468597275599958006005887029287753928623977542834666776 | 8943304220503715649600299678916699352711898957306389354930748356687174573103104208011911739918192089063319086581609191831905956953132565174631966865128034 | [
[
8.4,
7.274613388,
0
],
[
-2.1,
10.911920082,
0
],
[
0,
0,
14
]
] | [
[
0.7,
1.21244,
0
],
[
1.4,
2.42487,
0
],
[
2.8,
2.42487,
0
],
[
3.5,
3.63731,
0
],
[
5.6,
4.84974,
0
],
[
-0.7,
3.63731,
0
],
[
0.7,
3.63731,
0
],
[
1.4,
4.84974,
0
],
[
2.8,
4.84... | [
true,
true,
true
] | C42Cr | C42Cr | A42B | [
"C",
"Cr"
] | [
0.9767441860465116,
0.023255813953488372
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
24
] | 43 | 2 | 0 | [
0,
0,
0
] | [
"DFT_data__DFT_data__CrC_data_0"
] | null | data/MD/4216/MD_5355884116447559338004216.json | null | null | null | {"input": {"incar": {"ISTART": "0", "ICHARG": "11", "LWAVE": "T", "LCHARG": "F", "LORBIT": "11", "ISMEAR": "1", "sigma": "0.1", "SYSTEM": "C", "LSORBIT": "F", "ALGO": "fast", "PREC": "acc", "EDIFF": "1E-06", "LREAL": "AUTO", "#NCORE": "4", "NELM": "1000", "NELMIN": "1", "NELMDL": "-10", "#IBRION": "2", "#POTIM": "0.2",... |
PO_1039852112123506430597408 | 10398521121235064305974087788254440298169088705040365908465122277532559321332188679149119722612304253885096628744982453470564776689643494465857351980920154 | 2025-04-16T20:22:20 | DS_08feepssbuq5_0 | 1 | VASP | DFT-PBE | -389.59087 | [
[
0.049138,
-0.056986,
-0.009704
],
[
0.05029,
-0.014864,
-0.004568
],
[
-0.049286,
-0.139108,
-0.008094
],
[
0.049286,
0.139108,
-0.008094
],
[
-0.049138,
0.056986,
-0.009704
],
[
-0.012272,
0.050984,
-0.004568
],
[
... | [
[
0.040621220628911076,
0,
0
],
[
0,
0.040621220628911076,
0
],
[
0,
0,
-0.005336109570573507
]
] | false | null | null | null | null | null | 0.557287 | 0.190655 | null | CO_3933003123220994301766347 | 393300312322099430176634776326878813366158302306437779022716055628623569098888406811588434620772611330801093120150963812088392867253748498638542252250960 | 1288598512017975993329212848800169700913216909925676804297800602872367447732832665858645929706647045357421531005972398195161044555643182870190576512269672 | [
[
8.4,
7.274613388,
0
],
[
-2.1,
10.911920082,
0
],
[
0,
0,
14
]
] | [
[
0.7,
1.21244,
0
],
[
1.4,
2.42487,
0
],
[
2.8,
2.42487,
0
],
[
3.5,
3.63731,
0
],
[
5.6,
4.84974,
0
],
[
-0.7,
3.63731,
0
],
[
0.7,
3.63731,
0
],
[
1.4,
4.84974,
0
],
[
2.8,
4.84... | [
true,
true,
true
] | C42Rh | C42Rh | A42B | [
"C",
"Rh"
] | [
0.9767441860465116,
0.023255813953488372
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
45
] | 43 | 2 | 0 | [
0,
0,
0
] | [
"DFT_data__DFT_data__RhC_data_0"
] | null | data/MD/7478/MD_1601433108210446321927478.json | null | null | null | {"input": {"incar": {"ISTART": "0", "ICHARG": "11", "LWAVE": "T", "LCHARG": "F", "LORBIT": "11", "ISMEAR": "1", "sigma": "0.1", "LSORBIT": "F", "SYSTEM": "C", "ALGO": "fast", "PREC": "acc", "EDIFF": "1E-06", "LREAL": "AUTO", "#NCORE": "4", "NELM": "1000", "NELMIN": "1", "NELMDL": "-10", "#IBRION": "2", "#POTIM": "0.2",... |
PO_1106536714550426997805202 | 11065367145504269978052025673437031879349438146331218345758205092426193933172614150138833038979502137725362282147963617201205353438475800168301813337606578 | 2025-04-17T18:06:06 | DS_08feepssbuq5_0 | 1 | VASP | DFT-PBE | -391.24787 | [
[
0.227932,
0.016707,
-0.010151
],
[
0.066275,
-0.156657,
0.009877
],
[
-0.097424,
-0.284559,
-0.004753
],
[
0.097424,
0.284559,
-0.004753
],
[
-0.227932,
-0.016707,
-0.010151
],
[
0.102531,
0.135725,
0.009877
],
[
-... | [
[
0.0372960379175694,
0,
0
],
[
0,
0.0372960379175694,
0
],
[
0,
0,
-0.004052861535801035
]
] | false | null | null | null | null | null | 1.145168 | 0.460302 | null | CO_8788569052424163077261176 | 8788569052424163077261176948758154263858674655986297232736916562028165912734450607509321738056888672497752432907514224134940235284257570469147611855239194 | 7610902021100171088907177494864574149567059732123577802453147083355625471778594351443843652545069903695331389186063351172509037034529961900045685132816628 | [
[
8.4,
7.274613388,
0
],
[
-2.1,
10.911920082,
0
],
[
0,
0,
14
]
] | [
[
0.7,
1.21244,
0
],
[
1.4,
2.42487,
0
],
[
2.8,
2.42487,
0
],
[
3.5,
3.63731,
0
],
[
5.6,
4.84974,
0
],
[
-0.7,
3.63731,
0
],
[
0.7,
3.63731,
0
],
[
1.4,
4.84974,
0
],
[
2.8,
4.84... | [
true,
true,
true
] | C42W | C42W | A42B | [
"C",
"W"
] | [
0.9767441860465116,
0.023255813953488372
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
74
] | 43 | 2 | 0 | [
0,
0,
0
] | [
"DFT_data__DFT_data__WC_data_0"
] | null | data/MD/7765/MD_1331144147374074731317765.json | null | null | null | {"input": {"incar": {"ISTART": "0", "ICHARG": "11", "LWAVE": "T", "LCHARG": "F", "LORBIT": "11", "ISMEAR": "1", "sigma": "0.1", "SYSTEM": "C", "LSORBIT": "F", "ALGO": "fast", "PREC": "acc", "EDIFF": "1E-06", "LREAL": "AUTO", "#NCORE": "4", "NELM": "1000", "NELMIN": "1", "NELMDL": "-10", "#IBRION": "2", "#POTIM": "0.2",... |
PO_1127203283434494915266992 | 11272032834344949152669926340535673243235974792918876955350559229153507357227320071335183723474442732139884605465445516821646775288354292711617854850658965 | 2025-04-16T17:25:54 | DS_08feepssbuq5_0 | 1 | VASP | DFT-PBE | -391.208116 | [
[
0.227343,
0.008489,
-0.005312
],
[
0.088238,
-0.163198,
0.01029
],
[
-0.124694,
-0.307448,
0.00195
],
[
0.124694,
0.307448,
0.00195
],
[
-0.227343,
-0.008489,
-0.005312
],
[
0.097215,
0.158015,
0.01029
],
[
-0.1210... | [
[
0.0374543225890018,
0,
0
],
[
0,
0.0374543225890018,
0
],
[
0,
0,
-0.0036727473885256184
]
] | false | null | null | null | null | null | 1.036927 | 0.435029 | null | CO_3111830772818108932389269 | 3111830772818108932389269408402851788065207037409442308368992172699556625669192943439343889227723985012368224482735711960977341078891048156509746949534485 | 2876928828474661684502069756804419924903860092641407816381822001640895359088476853276527451834789808202186134275047523951947850659453968084048329060807351 | [
[
8.4,
7.274613388,
0
],
[
-2.1,
10.911920082,
0
],
[
0,
0,
14
]
] | [
[
0.7,
1.21244,
0
],
[
1.4,
2.42487,
0
],
[
2.8,
2.42487,
0
],
[
3.5,
3.63731,
0
],
[
5.6,
4.84974,
0
],
[
-0.7,
3.63731,
0
],
[
0.7,
3.63731,
0
],
[
1.4,
4.84974,
0
],
[
2.8,
4.84... | [
true,
true,
true
] | C42Mo | C42Mo | A42B | [
"C",
"Mo"
] | [
0.9767441860465116,
0.023255813953488372
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
42
] | 43 | 2 | 0 | [
0,
0,
0
] | [
"DFT_data__DFT_data__MoC_data_0"
] | null | data/MD/9525/MD_1120197107508997717989525.json | null | null | null | {"input": {"incar": {"ISTART": "0", "ICHARG": "11", "LWAVE": "T", "LCHARG": "F", "LORBIT": "11", "ISMEAR": "1", "sigma": "0.1", "SYSTEM": "C", "LSORBIT": "F", "ALGO": "fast", "PREC": "acc", "EDIFF": "1E-06", "LREAL": "AUTO", "#NCORE": "4", "NELM": "1000", "NELMIN": "1", "NELMDL": "-10", "#IBRION": "2", "#POTIM": "0.2",... |
PO_6020963961908515360459629 | 6020963961908515360459629418129165316370400763368981473180547178122856237602800507008062904910596796149202346042989619928251230808466823110288751162680547 | 2025-04-16T15:14:06 | DS_08feepssbuq5_0 | 1 | VASP | DFT-PBE | -390.770881 | [
[
0.233312,
0.015637,
-0.012623
],
[
0.069038,
-0.146592,
0.012104
],
[
-0.11652,
-0.309472,
-0.010211
],
[
0.11652,
0.309472,
-0.010211
],
[
-0.233312,
-0.015637,
-0.012623
],
[
0.092434,
0.133085,
0.012104
],
[
-0.... | [
[
0.037907187766648504,
0,
0
],
[
0,
0.037907187766648504,
0
],
[
0,
0,
0.001168941036641046
]
] | false | null | null | null | null | null | 3.508647 | 0.644988 | null | CO_1096488478960844702087452 | 10964884789608447020874524061299405615311857663104914396558481363126551030036043113970206334290216421534531921579239645528675718282539003820456096156064278 | 2791374817139881672489195853952303309795433771584371482739507576092422711851888150317453428294262258596950323208302609252319441980867553502458143116028424 | [
[
8.4,
7.274613388,
0
],
[
-2.1,
10.911920082,
0
],
[
0,
0,
14
]
] | [
[
0.7,
1.21244,
0
],
[
1.4,
2.42487,
0
],
[
2.8,
2.42487,
0
],
[
3.5,
3.63731,
0
],
[
5.6,
4.84974,
0
],
[
-0.7,
3.63731,
0
],
[
0.7,
3.63731,
0
],
[
1.4,
4.84974,
0
],
[
2.8,
4.84... | [
true,
true,
true
] | C42Ta | C42Ta | A42B | [
"C",
"Ta"
] | [
0.9767441860465116,
0.023255813953488372
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
73
] | 43 | 2 | 0 | [
0,
0,
0
] | [
"DFT_data__DFT_data__TaC_data_1"
] | null | data/MD/4405/MD_6026558324361212129774405.json | null | null | null | {"input": {"incar": {"ISTART": "0", "ICHARG": "11", "LWAVE": "T", "LCHARG": "F", "LORBIT": "11", "ISMEAR": "1", "sigma": "0.1", "SYSTEM": "C", "LSORBIT": "F", "ALGO": "fast", "PREC": "acc", "EDIFF": "1E-06", "LREAL": "AUTO", "#NCORE": "4", "NELM": "1000", "NELMIN": "1", "NELMDL": "-10", "#IBRION": "2", "#POTIM": "0.2",... |
PO_6331321993805386025822451 | 6331321993805386025822451120782335195083267346871288986170858650252535198338028344531715015663789046014102446336238401328094806909513165437329402095916218 | 2025-04-16T18:31:36 | DS_08feepssbuq5_0 | 1 | VASP | DFT-PBE | -390.30158 | [
[
0.265518,
0.043946,
-0.006546
],
[
0.076349,
-0.175204,
0.01203
],
[
-0.137322,
-0.296913,
-0.002293
],
[
0.137322,
0.296913,
-0.002293
],
[
-0.265518,
-0.043946,
-0.006546
],
[
0.113557,
0.153722,
0.01203
],
[
-0.... | [
[
0.04111210283864354,
0,
0
],
[
0,
0.04111210283864354,
0
],
[
0,
0,
-0.0003634305933819304
]
] | false | null | null | null | null | null | 5.394029 | 0.864245 | null | CO_4053072541145727013319640 | 4053072541145727013319640109163446241415079241235363404883861583097257392640964032950557831546340086660402769932909919141492465780607218461471516148532247 | 392138902758794084576473731653688208768610499992544348112811255701529615198636720919790386558619882696389889421722035589367638045038643742181145807279986 | [
[
8.4,
7.274613388,
0
],
[
-2.1,
10.911920082,
0
],
[
0,
0,
14
]
] | [
[
0.7,
1.21244,
0
],
[
1.4,
2.42487,
0
],
[
2.8,
2.42487,
0
],
[
3.5,
3.63731,
0
],
[
5.6,
4.84974,
0
],
[
-0.7,
3.63731,
0
],
[
0.7,
3.63731,
0
],
[
1.4,
4.84974,
0
],
[
2.8,
4.84... | [
true,
true,
true
] | C42Ta | C42Ta | A42B | [
"C",
"Ta"
] | [
0.9767441860465116,
0.023255813953488372
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
73
] | 43 | 2 | 0 | [
0,
0,
0
] | [
"DFT_data__DFT_data__TaC_data_0"
] | null | data/MD/4405/MD_6026558324361212129774405.json | null | null | null | {"input": {"incar": {"ISTART": "0", "ICHARG": "11", "LWAVE": "T", "LCHARG": "F", "LORBIT": "11", "ISMEAR": "1", "sigma": "0.1", "SYSTEM": "C", "LSORBIT": "F", "ALGO": "fast", "PREC": "acc", "EDIFF": "1E-06", "LREAL": "AUTO", "#NCORE": "4", "NELM": "1000", "NELMIN": "1", "NELMDL": "-10", "#IBRION": "2", "#POTIM": "0.2",... |
PO_6893702927061824165965574 | 6893702927061824165965574169219630859677043127251577892472657300438613540934286778121248254239616558791477031336480408153140578157918349237324337343518680 | 2025-04-17T18:37:27 | DS_08feepssbuq5_0 | 1 | VASP | DFT-PBE | -390.742563 | [
[
0.193744,
0.011842,
-0.011172
],
[
0.06806,
-0.145963,
0.00572
],
[
-0.073049,
-0.240021,
-0.008791
],
[
0.073049,
0.240021,
-0.008791
],
[
-0.193744,
-0.011842,
-0.011172
],
[
0.092378,
0.131923,
0.00572
],
[
-0.1... | [
[
0.03668359607610123,
0,
0
],
[
0,
0.03668359607610123,
0
],
[
0,
0,
-0.004043674034367735
]
] | false | null | null | null | null | null | 1.120447 | 0.419328 | null | CO_4185687706995995796538736 | 418568770699599579653873614474166869177162372462788222767461362551603713814990768672244749910685549874153575132356518847489153191755455717391826400043606 | 3775930059326779823099438951747118488626192836029848511526750360800828461551626117515634431968844984330134627741992778607250988588312914784854265455479092 | [
[
8.4,
7.274613388,
0
],
[
-2.1,
10.911920082,
0
],
[
0,
0,
14
]
] | [
[
0.7,
1.21244,
0
],
[
1.4,
2.42487,
0
],
[
2.8,
2.42487,
0
],
[
3.5,
3.63731,
0
],
[
5.6,
4.84974,
0
],
[
-0.7,
3.63731,
0
],
[
0.7,
3.63731,
0
],
[
1.4,
4.84974,
0
],
[
2.8,
4.84... | [
true,
true,
true
] | C42Re | C42Re | A42B | [
"C",
"Re"
] | [
0.9767441860465116,
0.023255813953488372
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
75
] | 43 | 2 | 0 | [
0,
0,
0
] | [
"DFT_data__DFT_data__ReC_data_0"
] | null | data/MD/7224/MD_1232634839665820733477224.json | null | null | null | {"input": {"incar": {"ISTART": "0", "ICHARG": "11", "LWAVE": "T", "LCHARG": "F", "LORBIT": "11", "ISMEAR": "1", "sigma": "0.1", "SYSTEM": "C", "LSORBIT": "F", "ALGO": "fast", "PREC": "acc", "EDIFF": "1E-06", "LREAL": "AUTO", "#NCORE": "4", "NELM": "1000", "NELMIN": "1", "NELMDL": "-10", "#IBRION": "2", "#POTIM": "0.2",... |
PO_1382722704689169813841107 | 1382722704689169813841107482732581079273522452446253170990503286620078111883847623441991146916312084530499872650481097347364649758532644516493544597437455 | 2025-04-16T18:08:07 | DS_08feepssbuq5_0 | 1 | VASP | DFT-PBE | -391.304807 | [
[
0.216045,
0.005609,
-0.009018
],
[
0.080901,
-0.150052,
0.009418
],
[
-0.121883,
-0.31327,
-0.000553
],
[
0.121883,
0.31327,
-0.000553
],
[
-0.216045,
-0.005609,
-0.009018
],
[
0.089498,
0.145088,
0.009418
],
[
-0.... | [
[
0.03738801279604841,
0,
0
],
[
0,
0.03738801279604841,
0
],
[
0,
0,
-0.005214562421856056
]
] | false | null | null | null | null | null | 1.056433 | 0.452932 | null | CO_8788569052424163077261176 | 8788569052424163077261176948758154263858674655986297232736916562028165912734450607509321738056888672497752432907514224134940235284257570469147611855239194 | 7610902021100171088907177494864574149567059732123577802453147083355625471778594351443843652545069903695331389186063351172509037034529961900045685132816628 | [
[
8.4,
7.274613388,
0
],
[
-2.1,
10.911920082,
0
],
[
0,
0,
14
]
] | [
[
0.7,
1.21244,
0
],
[
1.4,
2.42487,
0
],
[
2.8,
2.42487,
0
],
[
3.5,
3.63731,
0
],
[
5.6,
4.84974,
0
],
[
-0.7,
3.63731,
0
],
[
0.7,
3.63731,
0
],
[
1.4,
4.84974,
0
],
[
2.8,
4.84... | [
true,
true,
true
] | C42W | C42W | A42B | [
"C",
"W"
] | [
0.9767441860465116,
0.023255813953488372
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
74
] | 43 | 2 | 0 | [
0,
0,
0
] | [
"DFT_data__DFT_data__WC_data_0"
] | null | data/MD/7765/MD_1331144147374074731317765.json | null | null | null | {"input": {"incar": {"ISTART": "0", "ICHARG": "11", "LWAVE": "T", "LCHARG": "F", "LORBIT": "11", "ISMEAR": "1", "sigma": "0.1", "SYSTEM": "C", "LSORBIT": "F", "ALGO": "fast", "PREC": "acc", "EDIFF": "1E-06", "LREAL": "AUTO", "#NCORE": "4", "NELM": "1000", "NELMIN": "1", "NELMDL": "-10", "#IBRION": "2", "#POTIM": "0.2",... |
PO_8215974002234470560883502 | 8215974002234470560883502938068194994265815167829782249678392783555745527801743772164939859774806599531354073930302695331509550162781134036893301875298800 | 2025-04-17T18:37:27 | DS_08feepssbuq5_0 | 1 | VASP | DFT-PBE | -389.548008 | [
[
0.059457,
-0.007274,
-0.003711
],
[
0.019983,
-0.03364,
0.003838
],
[
-0.018374,
-0.077973,
-0.004242
],
[
0.0185,
0.077677,
-0.004242
],
[
-0.059436,
0.007016,
-0.003711
],
[
0.019469,
0.034096,
0.003838
],
[
-0.0... | [
[
0.03601994265225519,
6.2415091258832585e-9,
2.246943285317973e-7
],
[
6.2415091258832585e-9,
0.03602039204091225,
-8.738112776236562e-8
],
[
2.246943285317973e-7,
-8.738112776236562e-8,
-0.003036981027454024
]
] | false | null | null | null | null | null | 0.809284 | 0.271457 | null | CO_3997215832685560383373418 | 3997215832685560383373418468372787712546460089843412614316671145554529573595712922839402941607728579486822961154434768058383937242859169620025732411688476 | 11334860027191613312795921054002893936763826061683448646553766710437620164994464352839957302486210036294895899844931517305258462499800991537328974174916880 | [
[
8.4,
7.274613388,
0
],
[
-2.1,
10.911920082,
0
],
[
0,
0,
14
]
] | [
[
0.7,
1.21244,
0
],
[
1.4,
2.42487,
0
],
[
2.8,
2.42487,
0
],
[
3.5,
3.63731,
0
],
[
5.6,
4.84974,
0
],
[
-0.7,
3.63731,
0
],
[
0.7,
3.63731,
0
],
[
1.4,
4.84974,
0
],
[
2.8,
4.84... | [
true,
true,
true
] | C42Ir | C42Ir | A42B | [
"C",
"Ir"
] | [
0.9767441860465116,
0.023255813953488372
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
77
] | 43 | 2 | 0 | [
0,
0,
0
] | [
"DFT_data__DFT_data__IrC_data_0"
] | null | data/MD/6805/MD_1971330123165619757766805.json | null | null | null | {"input": {"incar": {"ISTART": "0", "ICHARG": "11", "LWAVE": "T", "LCHARG": "F", "LORBIT": "11", "ISMEAR": "1", "sigma": "0.1", "LSORBIT": "F", "SYSTEM": "C", "ALGO": "fast", "PREC": "acc", "EDIFF": "1E-06", "LREAL": "AUTO", "#NCORE": "4", "NELM": "1000", "NELMIN": "1", "NELMDL": "-10", "#IBRION": "2", "#POTIM": "0.2",... |
PO_8288634419704276992138007 | 8288634419704276992138007717152940468129623463051732228799599770560256617545904573869332632489773810288312044249896065843941425151557583694903693303538056 | 2025-04-16T19:56:50 | DS_08feepssbuq5_0 | 1 | VASP | DFT-PBE | -389.841768 | [
[
0.1355,
-0.032447,
-0.01019
],
[
0.073919,
-0.092925,
0.005413
],
[
-0.071884,
-0.227334,
-0.008434
],
[
0.071884,
0.227334,
-0.008434
],
[
-0.1355,
0.032447,
-0.01019
],
[
0.043516,
0.110479,
0.005413
],
[
-0.0396... | [
[
0.03653289483825678,
0,
0
],
[
0,
0.03653289483825678,
0
],
[
0,
0,
-0.00805753862115025
]
] | false | null | null | null | null | null | 0.837015 | 0.344123 | null | CO_1092593389200326527661028 | 109259338920032652766102829212814719157480054495004188818592925831745899837709639471430281708921788552960330400449551358832674984133767254546476833061201 | 1437923831221976539374738396540442634197823453378040217435324170728675670458204122925925517873351207805340429222967185578944929603048037357728813483600674 | [
[
8.4,
7.274613388,
0
],
[
-2.1,
10.911920082,
0
],
[
0,
0,
14
]
] | [
[
0.7,
1.21244,
0
],
[
1.4,
2.42487,
0
],
[
2.8,
2.42487,
0
],
[
3.5,
3.63731,
0
],
[
5.6,
4.84974,
0
],
[
-0.7,
3.63731,
0
],
[
0.7,
3.63731,
0
],
[
1.4,
4.84974,
0
],
[
2.8,
4.84... | [
true,
true,
true
] | C42Os | C42Os | A42B | [
"C",
"Os"
] | [
0.9767441860465116,
0.023255813953488372
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
76
] | 43 | 2 | 0 | [
0,
0,
0
] | [
"DFT_data__DFT_data__OsC_data_0"
] | null | data/MD/6565/MD_6854331272515716096546565.json | null | null | null | {"input": {"incar": {"ISTART": "0", "ICHARG": "11", "LWAVE": "T", "LCHARG": "F", "LORBIT": "11", "ISMEAR": "1", "sigma": "0.1", "SYSTEM": "C", "LSORBIT": "F", "ALGO": "fast", "PREC": "acc", "EDIFF": "1E-06", "LREAL": "AUTO", "#NCORE": "4", "NELM": "1000", "NELMIN": "1", "NELMDL": "-10", "#IBRION": "2", "#POTIM": "0.2",... |
PO_8500181701567339015686545 | 8500181701567339015686545611693708748083611368578317746161898015016640670079648473142967800255191691592264987407983115575261461974444302365996655768452888 | 2025-04-16T21:27:46 | DS_08feepssbuq5_0 | 1 | VASP | DFT-PBE | -391.206909 | [
[
0.16146,
-0.0193,
-0.004911
],
[
0.071301,
-0.09587,
0.014328
],
[
-0.108219,
-0.291806,
-0.000046
],
[
0.108219,
0.291806,
-0.000046
],
[
-0.16146,
0.0193,
-0.004911
],
[
0.047375,
0.109684,
0.014328
],
[
-0.06401... | [
[
0.03538731577027391,
0,
0
],
[
0,
0.03538731577027391,
0
],
[
0,
0,
-0.002470370587497216
]
] | false | null | null | null | null | null | 0.768202 | 0.337467 | null | CO_1693643995615068677645508 | 1693643995615068677645508090210874137005329406939476687464064439112004971929516207204443204892470784968400917463433291758424219625072683354924726243512887 | 54057670050824980217133957447754834910236097718218353379449214700420613490940697203706911170559016569730763927020134500815349013494428025240190078148945 | [
[
8.4,
7.274613388,
0
],
[
-2.1,
10.911920082,
0
],
[
0,
0,
14
]
] | [
[
0.7,
1.21244,
0
],
[
1.4,
2.42487,
0
],
[
2.8,
2.42487,
0
],
[
3.5,
3.63731,
0
],
[
5.6,
4.84974,
0
],
[
-0.7,
3.63731,
0
],
[
0.7,
3.63731,
0
],
[
1.4,
4.84974,
0
],
[
2.8,
4.84... | [
true,
true,
true
] | C42Ta | C42Ta | A42B | [
"C",
"Ta"
] | [
0.9767441860465116,
0.023255813953488372
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
73
] | 43 | 2 | 0 | [
0,
0,
0
] | [
"DFT_data__DFT_data__TaC_data_6",
"DFT_data__DFT_data__TaC_data_8",
"DFT_data__DFT_data__TaC_data_9",
"DFT_data__DFT_data__TaC_data_0"
] | null | data/MD/4405/MD_6026558324361212129774405.json | null | null | null | {"input": {"incar": {"ISTART": "0", "ICHARG": "11", "LWAVE": "T", "LCHARG": "F", "LORBIT": "11", "ISMEAR": "1", "sigma": "0.1", "SYSTEM": "C", "LSORBIT": "F", "ALGO": "fast", "PREC": "acc", "EDIFF": "1E-06", "LREAL": "AUTO", "#NCORE": "4", "NELM": "1000", "NELMIN": "1", "NELMDL": "-10", "#IBRION": "2", "#POTIM": "0.2",... |
PO_8666227854666379387227646 | 8666227854666379387227646360183649139507288234316271474054201624652793013397420320449799119775918185491609900829874797115447669566535814130376722850714918 | 2025-04-16T19:57:22 | DS_08feepssbuq5_0 | 1 | VASP | DFT-PBE | -391.170285 | [
[
0.165412,
-0.014499,
-0.007716
],
[
0.059377,
-0.097793,
0.010567
],
[
-0.0953,
-0.269706,
-0.004208
],
[
0.0953,
0.269706,
-0.004208
],
[
-0.165412,
0.014499,
-0.007716
],
[
0.055002,
0.100319,
0.010567
],
[
-0.07... | [
[
0.03549495059514977,
0,
0
],
[
0,
0.03549495059514977,
0
],
[
0,
0,
-0.004066942380389027
]
] | false | null | null | null | null | null | 0.767194 | 0.335157 | null | CO_1222925054977111513165339 | 12229250549771115131653399219230626747471430285429690101203933415900152542171459858309421549632011700089702065426625960353551354701210266060577042710496705 | 4159263465958628373254787974451383358777725424837916343130610721246061450481569864136636745759617828306366925942720761661374424477652512475307007679360636 | [
[
8.4,
7.274613388,
0
],
[
-2.1,
10.911920082,
0
],
[
0,
0,
14
]
] | [
[
0.7,
1.21244,
0
],
[
1.4,
2.42487,
0
],
[
2.8,
2.42487,
0
],
[
3.5,
3.63731,
0
],
[
5.6,
4.84974,
0
],
[
-0.7,
3.63731,
0
],
[
0.7,
3.63731,
0
],
[
1.4,
4.84974,
0
],
[
2.8,
4.84... | [
true,
true,
true
] | C42Ta | C42Ta | A42B | [
"C",
"Ta"
] | [
0.9767441860465116,
0.023255813953488372
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
73
] | 43 | 2 | 0 | [
0,
0,
0
] | [
"DFT_data__DFT_data__TaC_data_4"
] | null | data/MD/4405/MD_6026558324361212129774405.json | null | null | null | {"input": {"incar": {"ISTART": "0", "ICHARG": "11", "LWAVE": "T", "LCHARG": "F", "LORBIT": "11", "ISMEAR": "1", "sigma": "0.1", "SYSTEM": "C", "LSORBIT": "F", "ALGO": "fast", "PREC": "acc", "EDIFF": "1E-06", "LREAL": "AUTO", "#NCORE": "4", "NELM": "1000", "NELMIN": "1", "NELMDL": "-10", "#IBRION": "2", "#POTIM": "0.2",... |
PO_8806127206975058990190379 | 8806127206975058990190379334716959574227552741267330925691611979201470400014694721936748213256535158678780222192970831037388961524865087554668532043126151 | 2025-04-17T18:26:41 | DS_08feepssbuq5_0 | 1 | VASP | DFT-PBE | -390.16951 | [
[
0.099118,
-0.044747,
-0.007942
],
[
0.0611,
-0.061045,
0.004059
],
[
-0.056406,
-0.192594,
-0.006461
],
[
0.056406,
0.192594,
-0.006461
],
[
-0.099118,
0.044747,
-0.007942
],
[
0.022316,
0.083437,
0.004059
],
[
-0.... | [
[
0.03748298359890785,
0,
0
],
[
0,
0.03748298359890785,
0
],
[
0,
0,
-0.004389322568250024
]
] | false | null | null | null | null | null | 0.644211 | 0.261045 | null | CO_6078716239491293628323301 | 6078716239491293628323301633824459826897402323138587175099413970006827579488697281272237920826768411958389344396037521652865694905046004031454719370018674 | 3268041473653020185102049010034480506900124796450562819686182398732068479026268016000779169603099912162633711308771020018335419489667145640008505998390787 | [
[
8.4,
7.274613388,
0
],
[
-2.1,
10.911920082,
0
],
[
0,
0,
14
]
] | [
[
0.7,
1.21244,
0
],
[
1.4,
2.42487,
0
],
[
2.8,
2.42487,
0
],
[
3.5,
3.63731,
0
],
[
5.6,
4.84974,
0
],
[
-0.7,
3.63731,
0
],
[
0.7,
3.63731,
0
],
[
1.4,
4.84974,
0
],
[
2.8,
4.84... | [
true,
true,
true
] | C42Ru | C42Ru | A42B | [
"C",
"Ru"
] | [
0.9767441860465116,
0.023255813953488372
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
44
] | 43 | 2 | 0 | [
0,
0,
0
] | [
"DFT_data__DFT_data__RuC_data_0"
] | null | data/MD/6455/MD_1105765930036445325826455.json | null | null | null | {"input": {"incar": {"ISTART": "0", "ICHARG": "11", "LWAVE": "T", "LCHARG": "F", "LORBIT": "11", "ISMEAR": "1", "sigma": "0.1", "SYSTEM": "C", "LSORBIT": "F", "ALGO": "fast", "PREC": "acc", "EDIFF": "1E-06", "LREAL": "AUTO", "#NCORE": "4", "NELM": "1000", "NELMIN": "1", "NELMDL": "-10", "#IBRION": "2", "#POTIM": "0.2",... |
PO_8832361792377406207508328 | 8832361792377406207508328071112092140582124636275722278597561957417725845796220882227679056691640390368514727649872243079851827827658355962332750902314319 | 2025-04-16T17:30:41 | DS_08feepssbuq5_0 | 1 | VASP | DFT-PBE | -391.170334 | [
[
0.165833,
-0.014393,
-0.007761
],
[
0.059495,
-0.098096,
0.010547
],
[
-0.095485,
-0.269808,
-0.004241
],
[
0.095485,
0.269808,
-0.004241
],
[
-0.165833,
0.014393,
-0.007761
],
[
0.055206,
0.100572,
0.010547
],
[
-... | [
[
0.0355036637418895,
0,
0
],
[
0,
0.0355036637418895,
0
],
[
0,
0,
-0.004025174201318617
]
] | false | null | null | null | null | null | 0.768519 | 0.335566 | null | CO_1693643995615068677645508 | 1693643995615068677645508090210874137005329406939476687464064439112004971929516207204443204892470784968400917463433291758424219625072683354924726243512887 | 54057670050824980217133957447754834910236097718218353379449214700420613490940697203706911170559016569730763927020134500815349013494428025240190078148945 | [
[
8.4,
7.274613388,
0
],
[
-2.1,
10.911920082,
0
],
[
0,
0,
14
]
] | [
[
0.7,
1.21244,
0
],
[
1.4,
2.42487,
0
],
[
2.8,
2.42487,
0
],
[
3.5,
3.63731,
0
],
[
5.6,
4.84974,
0
],
[
-0.7,
3.63731,
0
],
[
0.7,
3.63731,
0
],
[
1.4,
4.84974,
0
],
[
2.8,
4.84... | [
true,
true,
true
] | C42Ta | C42Ta | A42B | [
"C",
"Ta"
] | [
0.9767441860465116,
0.023255813953488372
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
73
] | 43 | 2 | 0 | [
0,
0,
0
] | [
"DFT_data__DFT_data__TaC_data_6",
"DFT_data__DFT_data__TaC_data_8",
"DFT_data__DFT_data__TaC_data_9",
"DFT_data__DFT_data__TaC_data_0"
] | null | data/MD/4405/MD_6026558324361212129774405.json | null | null | null | {"input": {"incar": {"ISTART": "0", "ICHARG": "11", "LWAVE": "T", "LCHARG": "F", "LORBIT": "11", "ISMEAR": "1", "sigma": "0.1", "SYSTEM": "C", "LSORBIT": "F", "ALGO": "fast", "PREC": "acc", "EDIFF": "1E-06", "LREAL": "AUTO", "#NCORE": "4", "NELM": "1000", "NELMIN": "1", "NELMDL": "-10", "#IBRION": "2", "#POTIM": "0.2",... |
PO_8949989389803967234392210 | 8949989389803967234392210957515934927643280002241949729707664807856331757174467560944895479388939972982346328167915263993629570308004041501405903034846854 | 2025-04-17T18:16:17 | DS_08feepssbuq5_0 | 1 | VASP | DFT-PBE | -389.669019 | [
[
0.005457,
-0.021531,
-0.001188
],
[
0.00169,
0.01346,
0.00313
],
[
0.006191,
-0.0456,
-0.001207
],
[
-0.006094,
0.045302,
-0.001207
],
[
-0.005467,
0.021277,
-0.001188
],
[
-0.012202,
-0.005287,
0.003131
],
[
0.015... | [
[
0.035908993586033486,
9.362263688824886e-8,
7.489810951059911e-8
],
[
9.362263688824886e-8,
0.03590961773694607,
-9.362263688824886e-8
],
[
7.489810951059911e-8,
-9.362263688824886e-8,
-0.003700572036208806
]
] | false | null | null | null | null | null | 0.608807 | 0.171006 | null | CO_3933003123220994301766347 | 393300312322099430176634776326878813366158302306437779022716055628623569098888406811588434620772611330801093120150963812088392867253748498638542252250960 | 1288598512017975993329212848800169700913216909925676804297800602872367447732832665858645929706647045357421531005972398195161044555643182870190576512269672 | [
[
8.4,
7.274613388,
0
],
[
-2.1,
10.911920082,
0
],
[
0,
0,
14
]
] | [
[
0.7,
1.21244,
0
],
[
1.4,
2.42487,
0
],
[
2.8,
2.42487,
0
],
[
3.5,
3.63731,
0
],
[
5.6,
4.84974,
0
],
[
-0.7,
3.63731,
0
],
[
0.7,
3.63731,
0
],
[
1.4,
4.84974,
0
],
[
2.8,
4.84... | [
true,
true,
true
] | C42Rh | C42Rh | A42B | [
"C",
"Rh"
] | [
0.9767441860465116,
0.023255813953488372
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
45
] | 43 | 2 | 0 | [
0,
0,
0
] | [
"DFT_data__DFT_data__RhC_data_0"
] | null | data/MD/7478/MD_1601433108210446321927478.json | null | null | null | {"input": {"incar": {"ISTART": "0", "ICHARG": "11", "LWAVE": "T", "LCHARG": "F", "LORBIT": "11", "ISMEAR": "1", "sigma": "0.1", "LSORBIT": "F", "SYSTEM": "C", "ALGO": "fast", "PREC": "acc", "EDIFF": "1E-06", "LREAL": "AUTO", "#NCORE": "4", "NELM": "1000", "NELMIN": "1", "NELMDL": "-10", "#IBRION": "2", "#POTIM": "0.2",... |
PO_2430374532193473939912266 | 2430374532193473939912266515039091366370661205484264816172558253537258676849215164419222750827630738986411077772709720921928823990128213799170159241249168 | 2025-04-16T15:44:44 | DS_08feepssbuq5_0 | 1 | VASP | DFT-PBE | -390.815452 | [
[
0.232119,
0.013411,
-0.008582
],
[
0.0998,
-0.180724,
0.008169
],
[
-0.121105,
-0.300789,
-0.004147
],
[
0.121105,
0.300789,
-0.004147
],
[
-0.232119,
-0.013411,
-0.008582
],
[
0.106612,
0.176791,
0.008169
],
[
-0.... | [
[
0.03552543412572058,
0,
0
],
[
0,
0.03552543412572058,
0
],
[
0,
0,
-0.0075182535081465595
]
] | false | null | null | null | null | null | 1.12111 | 0.456309 | null | CO_4185687706995995796538736 | 418568770699599579653873614474166869177162372462788222767461362551603713814990768672244749910685549874153575132356518847489153191755455717391826400043606 | 3775930059326779823099438951747118488626192836029848511526750360800828461551626117515634431968844984330134627741992778607250988588312914784854265455479092 | [
[
8.4,
7.274613388,
0
],
[
-2.1,
10.911920082,
0
],
[
0,
0,
14
]
] | [
[
0.7,
1.21244,
0
],
[
1.4,
2.42487,
0
],
[
2.8,
2.42487,
0
],
[
3.5,
3.63731,
0
],
[
5.6,
4.84974,
0
],
[
-0.7,
3.63731,
0
],
[
0.7,
3.63731,
0
],
[
1.4,
4.84974,
0
],
[
2.8,
4.84... | [
true,
true,
true
] | C42Re | C42Re | A42B | [
"C",
"Re"
] | [
0.9767441860465116,
0.023255813953488372
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
75
] | 43 | 2 | 0 | [
0,
0,
0
] | [
"DFT_data__DFT_data__ReC_data_0"
] | null | data/MD/7224/MD_1232634839665820733477224.json | null | null | null | {"input": {"incar": {"ISTART": "0", "ICHARG": "11", "LWAVE": "T", "LCHARG": "F", "LORBIT": "11", "ISMEAR": "1", "sigma": "0.1", "SYSTEM": "C", "LSORBIT": "F", "ALGO": "fast", "PREC": "acc", "EDIFF": "1E-06", "LREAL": "AUTO", "#NCORE": "4", "NELM": "1000", "NELMIN": "1", "NELMDL": "-10", "#IBRION": "2", "#POTIM": "0.2",... |
PO_9196768416586537944238777 | 9196768416586537944238777365085545978796442562354541903887253630125677509706009415338111824209029576113242447251756215080662938882229493539876958516111664 | 2025-04-16T20:52:54 | DS_08feepssbuq5_0 | 1 | VASP | DFT-PBE | -389.078188 | [
[
0.045136,
-0.066658,
-0.011587
],
[
0.051685,
-0.006957,
-0.004259
],
[
-0.047155,
-0.147286,
-0.010301
],
[
0.047155,
0.147286,
-0.010301
],
[
-0.045136,
0.066658,
-0.011587
],
[
-0.019817,
0.048239,
-0.004259
],
[
... | [
[
0.043317371567528,
0,
0
],
[
0,
0.043317371567528,
0
],
[
0,
0,
0.000023536730913705767
]
] | false | null | null | null | null | null | 0.753239 | 0.239426 | null | CO_3997215832685560383373418 | 3997215832685560383373418468372787712546460089843412614316671145554529573595712922839402941607728579486822961154434768058383937242859169620025732411688476 | 11334860027191613312795921054002893936763826061683448646553766710437620164994464352839957302486210036294895899844931517305258462499800991537328974174916880 | [
[
8.4,
7.274613388,
0
],
[
-2.1,
10.911920082,
0
],
[
0,
0,
14
]
] | [
[
0.7,
1.21244,
0
],
[
1.4,
2.42487,
0
],
[
2.8,
2.42487,
0
],
[
3.5,
3.63731,
0
],
[
5.6,
4.84974,
0
],
[
-0.7,
3.63731,
0
],
[
0.7,
3.63731,
0
],
[
1.4,
4.84974,
0
],
[
2.8,
4.84... | [
true,
true,
true
] | C42Ir | C42Ir | A42B | [
"C",
"Ir"
] | [
0.9767441860465116,
0.023255813953488372
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
77
] | 43 | 2 | 0 | [
0,
0,
0
] | [
"DFT_data__DFT_data__IrC_data_0"
] | null | data/MD/6805/MD_1971330123165619757766805.json | null | null | null | {"input": {"incar": {"ISTART": "0", "ICHARG": "11", "LWAVE": "T", "LCHARG": "F", "LORBIT": "11", "ISMEAR": "1", "sigma": "0.1", "LSORBIT": "F", "SYSTEM": "C", "ALGO": "fast", "PREC": "acc", "EDIFF": "1E-06", "LREAL": "AUTO", "#NCORE": "4", "NELM": "1000", "NELMIN": "1", "NELMDL": "-10", "#IBRION": "2", "#POTIM": "0.2",... |
PO_2869129310140657013160109 | 2869129310140657013160109033575539193191949501928378779011876638078439036588974302239198004243161770256158146705286375008857080712881207569839532324613923 | 2025-04-16T18:03:13 | DS_08feepssbuq5_0 | 1 | VASP | DFT-PBE | -391.170334 | [
[
0.165838,
-0.014393,
-0.007769
],
[
0.059495,
-0.098103,
0.010538
],
[
-0.095485,
-0.269809,
-0.004249
],
[
0.095485,
0.269809,
-0.004249
],
[
-0.165838,
0.014393,
-0.007769
],
[
0.055212,
0.100576,
0.010538
],
[
-... | [
[
0.03550308952304992,
0,
0
],
[
0,
0.03550308952304992,
0
],
[
0,
0,
-0.004024144352312847
]
] | false | null | null | null | null | null | 0.768508 | 0.335571 | null | CO_1693643995615068677645508 | 1693643995615068677645508090210874137005329406939476687464064439112004971929516207204443204892470784968400917463433291758424219625072683354924726243512887 | 54057670050824980217133957447754834910236097718218353379449214700420613490940697203706911170559016569730763927020134500815349013494428025240190078148945 | [
[
8.4,
7.274613388,
0
],
[
-2.1,
10.911920082,
0
],
[
0,
0,
14
]
] | [
[
0.7,
1.21244,
0
],
[
1.4,
2.42487,
0
],
[
2.8,
2.42487,
0
],
[
3.5,
3.63731,
0
],
[
5.6,
4.84974,
0
],
[
-0.7,
3.63731,
0
],
[
0.7,
3.63731,
0
],
[
1.4,
4.84974,
0
],
[
2.8,
4.84... | [
true,
true,
true
] | C42Ta | C42Ta | A42B | [
"C",
"Ta"
] | [
0.9767441860465116,
0.023255813953488372
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
73
] | 43 | 2 | 0 | [
0,
0,
0
] | [
"DFT_data__DFT_data__TaC_data_6",
"DFT_data__DFT_data__TaC_data_8",
"DFT_data__DFT_data__TaC_data_9",
"DFT_data__DFT_data__TaC_data_0"
] | null | data/MD/4405/MD_6026558324361212129774405.json | null | null | null | {"input": {"incar": {"ISTART": "0", "ICHARG": "11", "LWAVE": "T", "LCHARG": "F", "LORBIT": "11", "ISMEAR": "1", "sigma": "0.1", "SYSTEM": "C", "LSORBIT": "F", "ALGO": "fast", "PREC": "acc", "EDIFF": "1E-06", "LREAL": "AUTO", "#NCORE": "4", "NELM": "1000", "NELMIN": "1", "NELMDL": "-10", "#IBRION": "2", "#POTIM": "0.2",... |
PO_9401847583739207170804804 | 940184758373920717080480466149972928965446894273711450556465975629600597162253034436689044237925177096555125625214362903895480517866531764961999113811281 | 2025-04-17T18:48:22 | DS_08feepssbuq5_0 | 1 | VASP | DFT-PBE | -391.170334 | [
[
0.165838,
-0.014392,
-0.007769
],
[
0.059495,
-0.098103,
0.010538
],
[
-0.095486,
-0.26981,
-0.004249
],
[
0.095486,
0.26981,
-0.004249
],
[
-0.165838,
0.014392,
-0.007769
],
[
0.055212,
0.100576,
0.010538
],
[
-0.... | [
[
0.03550318314568681,
0,
0
],
[
0,
0.03550318314568681,
0
],
[
0,
0,
-0.00402424421645886
]
] | false | null | null | null | null | null | 0.768511 | 0.335572 | null | CO_1693643995615068677645508 | 1693643995615068677645508090210874137005329406939476687464064439112004971929516207204443204892470784968400917463433291758424219625072683354924726243512887 | 54057670050824980217133957447754834910236097718218353379449214700420613490940697203706911170559016569730763927020134500815349013494428025240190078148945 | [
[
8.4,
7.274613388,
0
],
[
-2.1,
10.911920082,
0
],
[
0,
0,
14
]
] | [
[
0.7,
1.21244,
0
],
[
1.4,
2.42487,
0
],
[
2.8,
2.42487,
0
],
[
3.5,
3.63731,
0
],
[
5.6,
4.84974,
0
],
[
-0.7,
3.63731,
0
],
[
0.7,
3.63731,
0
],
[
1.4,
4.84974,
0
],
[
2.8,
4.84... | [
true,
true,
true
] | C42Ta | C42Ta | A42B | [
"C",
"Ta"
] | [
0.9767441860465116,
0.023255813953488372
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
73
] | 43 | 2 | 0 | [
0,
0,
0
] | [
"DFT_data__DFT_data__TaC_data_6",
"DFT_data__DFT_data__TaC_data_8",
"DFT_data__DFT_data__TaC_data_9",
"DFT_data__DFT_data__TaC_data_0"
] | null | data/MD/4405/MD_6026558324361212129774405.json | null | null | null | {"input": {"incar": {"ISTART": "0", "ICHARG": "11", "LWAVE": "T", "LCHARG": "F", "LORBIT": "11", "ISMEAR": "1", "sigma": "0.1", "SYSTEM": "C", "LSORBIT": "F", "ALGO": "fast", "PREC": "acc", "EDIFF": "1E-06", "LREAL": "AUTO", "#NCORE": "4", "NELM": "1000", "NELMIN": "1", "NELMDL": "-10", "#IBRION": "2", "#POTIM": "0.2",... |
PO_9707572227335498942989333 | 9707572227335498942989333596991104090306808310673383750374481327956297927336846766204283060519146056960230304570524699999134724266048468386615143592170799 | 2025-04-16T18:20:07 | DS_08feepssbuq5_0 | 1 | VASP | DFT-PBE | -391.170334 | [
[
0.165838,
-0.014392,
-0.007767
],
[
0.059496,
-0.098103,
0.010539
],
[
-0.095487,
-0.269811,
-0.004247
],
[
0.095487,
0.269811,
-0.004247
],
[
-0.165838,
0.014392,
-0.007767
],
[
0.055212,
0.100576,
0.010539
],
[
-... | [
[
0.03550345777208835,
0,
0
],
[
0,
0.03550345777208835,
0
],
[
0,
0,
-0.004024418978714385
]
] | false | null | null | null | null | null | 0.768519 | 0.335572 | null | CO_1448330409710134917317559 | 144833040971013491731755997638447448241611506959112488624249785427830102418775076629427915148885807278116784649159318325402878965907107221588193967111483 | 7979401278887944082864120447939304689294710828190572562117249540666901086930017828951673808802752556127345663192640143491845154987456041380151127204193891 | [
[
8.4,
7.274613388,
0
],
[
-2.1,
10.911920082,
0
],
[
0,
0,
14
]
] | [
[
0.7,
1.21244,
0
],
[
1.4,
2.42487,
0
],
[
2.8,
2.42487,
0
],
[
3.5,
3.63731,
0
],
[
5.6,
4.84974,
0
],
[
-0.7,
3.63731,
0
],
[
0.7,
3.63731,
0
],
[
1.4,
4.84974,
0
],
[
2.8,
4.84... | [
true,
true,
true
] | C42Ta | C42Ta | A42B | [
"C",
"Ta"
] | [
0.9767441860465116,
0.023255813953488372
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
73
] | 43 | 2 | 0 | [
0,
0,
0
] | [
"DFT_data__DFT_data__TaC_data_7"
] | null | data/MD/4405/MD_6026558324361212129774405.json | null | null | null | {"input": {"incar": {"ISTART": "0", "ICHARG": "11", "LWAVE": "T", "LCHARG": "F", "LORBIT": "11", "ISMEAR": "1", "sigma": "0.1", "SYSTEM": "C", "LSORBIT": "F", "ALGO": "fast", "PREC": "acc", "EDIFF": "1E-06", "LREAL": "AUTO", "#NCORE": "4", "NELM": "1000", "NELMIN": "1", "NELMDL": "-10", "#IBRION": "2", "#POTIM": "0.2",... |
PO_3863418550492284661594597 | 3863418550492284661594597802897727034458224487145300332224896158959259261767036108122005967631338440981492790593888650974830388786126083989229266571081270 | 2025-04-17T18:16:17 | DS_08feepssbuq5_0 | 1 | VASP | DFT-PBE | -390.149608 | [
[
0.0758,
-0.026379,
-0.00665
],
[
0.033874,
-0.045177,
0.004375
],
[
-0.021104,
-0.133646,
-0.006776
],
[
0.021104,
0.133646,
-0.006776
],
[
-0.0758,
0.026379,
-0.00665
],
[
0.022188,
0.051924,
0.004375
],
[
-0.0150... | [
[
0.036586503160138985,
0,
0
],
[
0,
0.036586503160138985,
0
],
[
0,
0,
-0.0040074108663463535
]
] | false | null | null | null | null | null | 0.665919 | 0.250562 | null | CO_6078716239491293628323301 | 6078716239491293628323301633824459826897402323138587175099413970006827579488697281272237920826768411958389344396037521652865694905046004031454719370018674 | 3268041473653020185102049010034480506900124796450562819686182398732068479026268016000779169603099912162633711308771020018335419489667145640008505998390787 | [
[
8.4,
7.274613388,
0
],
[
-2.1,
10.911920082,
0
],
[
0,
0,
14
]
] | [
[
0.7,
1.21244,
0
],
[
1.4,
2.42487,
0
],
[
2.8,
2.42487,
0
],
[
3.5,
3.63731,
0
],
[
5.6,
4.84974,
0
],
[
-0.7,
3.63731,
0
],
[
0.7,
3.63731,
0
],
[
1.4,
4.84974,
0
],
[
2.8,
4.84... | [
true,
true,
true
] | C42Ru | C42Ru | A42B | [
"C",
"Ru"
] | [
0.9767441860465116,
0.023255813953488372
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
44
] | 43 | 2 | 0 | [
0,
0,
0
] | [
"DFT_data__DFT_data__RuC_data_0"
] | null | data/MD/6455/MD_1105765930036445325826455.json | null | null | null | {"input": {"incar": {"ISTART": "0", "ICHARG": "11", "LWAVE": "T", "LCHARG": "F", "LORBIT": "11", "ISMEAR": "1", "sigma": "0.1", "SYSTEM": "C", "LSORBIT": "F", "ALGO": "fast", "PREC": "acc", "EDIFF": "1E-06", "LREAL": "AUTO", "#NCORE": "4", "NELM": "1000", "NELMIN": "1", "NELMDL": "-10", "#IBRION": "2", "#POTIM": "0.2",... |
PO_3886727325809869815559206 | 3886727325809869815559206141176911915323261492492619955375943042227968337592686539944787974183744880404682844916203364997503169373639334657761088900756034 | 2025-04-16T16:48:35 | DS_08feepssbuq5_0 | 1 | VASP | DFT-PBE | -389.821422 | [
[
0.088384,
-0.022461,
-0.009026
],
[
0.035993,
-0.053768,
0.005943
],
[
-0.023068,
-0.146518,
-0.009307
],
[
0.023068,
0.146518,
-0.009307
],
[
-0.088384,
0.022461,
-0.009026
],
[
0.028568,
0.058054,
0.005943
],
[
-... | [
[
0.037220091234525646,
0,
0
],
[
0,
0.037220091234525646,
0
],
[
0,
0,
-0.0040248808503897
]
] | false | null | null | null | null | null | 0.839133 | 0.306082 | null | CO_1092593389200326527661028 | 109259338920032652766102829212814719157480054495004188818592925831745899837709639471430281708921788552960330400449551358832674984133767254546476833061201 | 1437923831221976539374738396540442634197823453378040217435324170728675670458204122925925517873351207805340429222967185578944929603048037357728813483600674 | [
[
8.4,
7.274613388,
0
],
[
-2.1,
10.911920082,
0
],
[
0,
0,
14
]
] | [
[
0.7,
1.21244,
0
],
[
1.4,
2.42487,
0
],
[
2.8,
2.42487,
0
],
[
3.5,
3.63731,
0
],
[
5.6,
4.84974,
0
],
[
-0.7,
3.63731,
0
],
[
0.7,
3.63731,
0
],
[
1.4,
4.84974,
0
],
[
2.8,
4.84... | [
true,
true,
true
] | C42Os | C42Os | A42B | [
"C",
"Os"
] | [
0.9767441860465116,
0.023255813953488372
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
76
] | 43 | 2 | 0 | [
0,
0,
0
] | [
"DFT_data__DFT_data__OsC_data_0"
] | null | data/MD/6565/MD_6854331272515716096546565.json | null | null | null | {"input": {"incar": {"ISTART": "0", "ICHARG": "11", "LWAVE": "T", "LCHARG": "F", "LORBIT": "11", "ISMEAR": "1", "sigma": "0.1", "SYSTEM": "C", "LSORBIT": "F", "ALGO": "fast", "PREC": "acc", "EDIFF": "1E-06", "LREAL": "AUTO", "#NCORE": "4", "NELM": "1000", "NELMIN": "1", "NELMDL": "-10", "#IBRION": "2", "#POTIM": "0.2",... |
PO_3412096392096602988507954 | 341209639209660298850795402283369861012071056330340419845601864044136836875064178840255308485960365134349819417306285685318408031564076023488775037805866 | 2025-04-16T16:03:49 | DS_08feepssbuq5_0 | 1 | VASP | DFT-PBE | -391.170333 | [
[
0.165853,
-0.014399,
-0.007745
],
[
0.059497,
-0.098094,
0.010563
],
[
-0.095484,
-0.269825,
-0.004223
],
[
0.095484,
0.269825,
-0.004223
],
[
-0.165853,
0.014399,
-0.007745
],
[
0.055204,
0.100573,
0.010563
],
[
-... | [
[
0.0355020471910259,
0,
0
],
[
0,
0.0355020471910259,
0
],
[
0,
0,
-0.004020599175129344
]
] | false | null | null | null | null | null | 0.768507 | 0.335618 | null | CO_8752223374962783554159475 | 875222337496278355415947513378275193139711932198588764625962239798268068983070958808396754343003142393274644744612196315445696540969695447212630732525607 | 7884841415536260862239850642917332515197837317455710681794004914382058261703062194850882704087307581404144239505054995488883153202973030318363998899493614 | [
[
8.4,
7.274613388,
0
],
[
-2.1,
10.911920082,
0
],
[
0,
0,
14
]
] | [
[
0.7,
1.21244,
0
],
[
1.4,
2.42487,
0
],
[
2.8,
2.42487,
0
],
[
3.5,
3.63731,
0
],
[
5.6,
4.84974,
0
],
[
-0.7,
3.63731,
0
],
[
0.7,
3.63731,
0
],
[
1.4,
4.84974,
0
],
[
2.8,
4.84... | [
true,
true,
true
] | C42Ta | C42Ta | A42B | [
"C",
"Ta"
] | [
0.9767441860465116,
0.023255813953488372
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
73
] | 43 | 2 | 0 | [
0,
0,
0
] | [
"DFT_data__DFT_data__TaC_data_5"
] | null | data/MD/4405/MD_6026558324361212129774405.json | null | null | null | {"input": {"incar": {"ISTART": "0", "ICHARG": "11", "LWAVE": "T", "LCHARG": "F", "LORBIT": "11", "ISMEAR": "1", "sigma": "0.1", "SYSTEM": "C", "LSORBIT": "F", "ALGO": "fast", "PREC": "acc", "EDIFF": "1E-06", "LREAL": "AUTO", "#NCORE": "4", "NELM": "1000", "NELMIN": "1", "NELMDL": "-10", "#IBRION": "2", "#POTIM": "0.2",... |
PO_4017809702153211612638341 | 4017809702153211612638341695485562322622413112104356080169764441162112584824201025758754422964742458815721921663442043477859386195456167733684482775608370 | 2025-04-16T20:33:59 | DS_08feepssbuq5_0 | 1 | VASP | DFT-PBE | -389.275263 | [
[
0.055002,
-0.018083,
-0.004905
],
[
0.025307,
-0.029014,
0.00357
],
[
-0.027643,
-0.096855,
-0.005344
],
[
0.027643,
0.096855,
-0.005344
],
[
-0.055002,
0.018083,
-0.004905
],
[
0.012474,
0.036423,
0.00357
],
[
-0.... | [
[
0.036212050061640744,
0,
0
],
[
0,
0.036212050061640744,
0
],
[
0,
0,
-0.004048842003923966
]
] | false | null | null | null | null | null | 0.578442 | 0.211982 | null | CO_2382248199828578622862428 | 2382248199828578622862428452891161506411815158109884323215052505603456664553888716811904199039055703136206196783043900896326753385124338611958195877513434 | 11110299914576252307834611320270198250873414311840121690217199508323386925679054090880039526423894550122897454402963880445873306688230873366816395254860331 | [
[
8.4,
7.274613388,
0
],
[
-2.1,
10.911920082,
0
],
[
0,
0,
14
]
] | [
[
0.7,
1.21244,
0
],
[
1.4,
2.42487,
0
],
[
2.8,
2.42487,
0
],
[
3.5,
3.63731,
0
],
[
5.6,
4.84974,
0
],
[
-0.7,
3.63731,
0
],
[
0.7,
3.63731,
0
],
[
1.4,
4.84974,
0
],
[
2.8,
4.84... | [
true,
true,
true
] | C42Mo | C42Mo | A42B | [
"C",
"Mo"
] | [
0.9767441860465116,
0.023255813953488372
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
42
] | 43 | 2 | 0 | [
0,
0,
0
] | [
"DFT_data__DFT_data__MoC_data_0"
] | null | data/MD/0081/MD_4528905016623532025570081.json | null | null | null | {"input": {"incar": {"ISTART": "0", "ICHARG": "11", "LWAVE": "T", "LCHARG": "F", "LORBIT": "11", "ISMEAR": "1", "sigma": "0.1", "SYSTEM": "C", "LSORBIT": "F", "ALGO": "fast", "PREC": "acc", "EDIFF": "1E-06", "LREAL": "AUTO", "#NCORE": "4", "NELM": "1000", "NELMIN": "1", "NELMDL": "-10", "#IBRION": "2", "#POTIM": "0.2",... |
PO_4362415385779217204442633 | 4362415385779217204442633336311363052507302689777854328653225277510162088651988765274783222529158917034445067469283655937052061252896016843590100998829224 | 2025-04-17T18:26:41 | DS_08feepssbuq5_0 | 1 | VASP | DFT-PBE | -391.146607 | [
[
0.174472,
-0.011077,
-0.00836
],
[
0.060466,
-0.104381,
0.010508
],
[
-0.099178,
-0.27071,
-0.004529
],
[
0.099178,
0.27071,
-0.004529
],
[
-0.174472,
0.011077,
-0.00836
],
[
0.060164,
0.104556,
0.010508
],
[
-0.07... | [
[
0.03572138006321856,
0,
0
],
[
0,
0.03572138006321856,
0
],
[
0,
0,
-0.002718551714869712
]
] | false | null | null | null | null | null | 1.090093 | 0.396172 | null | CO_7977447145601397897640839 | 7977447145601397897640839969041896585769156939462673438201750303275009344603547247746863319955828617434693863594942902068404027637252299561145796468346502 | 11575889716649670758165327400740849757698322040835673888029815510375864966227192148928537065878782646363802823395663417188816181573269651307510649148213708 | [
[
8.4,
7.274613388,
0
],
[
-2.1,
10.911920082,
0
],
[
0,
0,
14
]
] | [
[
0.7,
1.21244,
0
],
[
1.4,
2.42487,
0
],
[
2.8,
2.42487,
0
],
[
3.5,
3.63731,
0
],
[
5.6,
4.84974,
0
],
[
-0.7,
3.63731,
0
],
[
0.7,
3.63731,
0
],
[
1.4,
4.84974,
0
],
[
2.8,
4.84... | [
true,
true,
true
] | C42Ta | C42Ta | A42B | [
"C",
"Ta"
] | [
0.9767441860465116,
0.023255813953488372
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
73
] | 43 | 2 | 0 | [
0,
0,
0
] | [
"DFT_data__DFT_data__TaC_data_2"
] | null | data/MD/4405/MD_6026558324361212129774405.json | null | null | null | {"input": {"incar": {"ISTART": "0", "ICHARG": "11", "LWAVE": "T", "LCHARG": "F", "LORBIT": "11", "ISMEAR": "1", "sigma": "0.1", "SYSTEM": "C", "LSORBIT": "F", "ALGO": "fast", "PREC": "acc", "EDIFF": "1E-06", "LREAL": "AUTO", "#NCORE": "4", "NELM": "1000", "NELMIN": "1", "NELMDL": "-10", "#IBRION": "2", "#POTIM": "0.2",... |
PO_4893741365020942287093379 | 489374136502094228709337980725853780467211359427535300483020043295011478786848320150678787302297169446385425878199512548882929690372322864363429876466714 | 2025-04-16T15:14:08 | DS_08feepssbuq5_0 | 1 | VASP | DFT-PBE | -390.504625 | [
[
0.189119,
0.003183,
-0.005875
],
[
0.051123,
-0.114691,
0.009268
],
[
-0.084,
-0.289577,
-0.000865
],
[
0.084,
0.289577,
-0.000865
],
[
-0.189119,
-0.003183,
-0.005875
],
[
0.073763,
0.101619,
0.009268
],
[
-0.0973... | [
[
0.03770231022959139,
0,
0
],
[
0,
0.03770231022959139,
0
],
[
0,
0,
-0.004088001232179757
]
] | false | null | null | null | null | null | 0.913193 | 0.402821 | null | CO_4802514746505020775680161 | 4802514746505020775680161999142954448860584413803344210977823962554898734996883261141511663282661305111583715729632701824577845192092934359723586910145787 | 7350954474112835244589976691218998764680789871799336164896386568236166101741343910609070520872348724689146479729457597056902640012638214345294752336357218 | [
[
8.4,
7.274613388,
0
],
[
-2.1,
10.911920082,
0
],
[
0,
0,
14
]
] | [
[
0.7,
1.21244,
0
],
[
1.4,
2.42487,
0
],
[
2.8,
2.42487,
0
],
[
3.5,
3.63731,
0
],
[
5.6,
4.84974,
0
],
[
-0.7,
3.63731,
0
],
[
0.7,
3.63731,
0
],
[
1.4,
4.84974,
0
],
[
2.8,
4.84... | [
true,
true,
true
] | C42Nb | C42Nb | A42B | [
"C",
"Nb"
] | [
0.9767441860465116,
0.023255813953488372
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
41
] | 43 | 2 | 0 | [
0,
0,
0
] | [
"DFT_data__DFT_data__NbC_data_0"
] | null | data/MD/3974/MD_9758900362497741253613974.json | null | null | null | {"input": {"incar": {"ISTART": "0", "ICHARG": "11", "LWAVE": "T", "LCHARG": "F", "LORBIT": "11", "ISMEAR": "1", "sigma": "0.1", "SYSTEM": "C", "LSORBIT": "F", "ALGO": "fast", "PREC": "acc", "EDIFF": "1E-06", "LREAL": "AUTO", "#NCORE": "4", "NELM": "1000", "NELMIN": "1", "NELMDL": "-10", "#IBRION": "2", "#POTIM": "0.2",... |
PO_4903698196714996041236956 | 4903698196714996041236956844980105519206408594010416761264360937519008751851123136452311327411753503631327764945686891479178350816506461617052431550723856 | 2025-04-16T21:23:51 | DS_08feepssbuq5_0 | 1 | VASP | DFT-PBE | -391.167802 | [
[
0.162186,
-0.015419,
-0.007429
],
[
0.058645,
-0.095421,
0.010639
],
[
-0.093722,
-0.268736,
-0.003997
],
[
0.093722,
0.268736,
-0.003997
],
[
-0.162186,
0.015419,
-0.007429
],
[
0.053315,
0.098498,
0.010639
],
[
-... | [
[
0.035432835096328975,
0,
0
],
[
0,
0.035432835096328975,
0
],
[
0,
0,
-0.004404252258079137
]
] | false | null | null | null | null | null | 0.757335 | 0.332884 | null | CO_2176890696355437978648895 | 217689069635543797864889508621671940728082469707492686443336021568349554880397415883602724561284624047192687140112081447654641984450907583489624271583531 | 12109961947716930900832876459912670492821501747009468723324640979276814916197169422114857982923415562146426551517245320863318427190817170692329273186967323 | [
[
8.4,
7.274613388,
0
],
[
-2.1,
10.911920082,
0
],
[
0,
0,
14
]
] | [
[
0.7,
1.21244,
0
],
[
1.4,
2.42487,
0
],
[
2.8,
2.42487,
0
],
[
3.5,
3.63731,
0
],
[
5.6,
4.84974,
0
],
[
-0.7,
3.63731,
0
],
[
0.7,
3.63731,
0
],
[
1.4,
4.84974,
0
],
[
2.8,
4.84... | [
true,
true,
true
] | C42Ta | C42Ta | A42B | [
"C",
"Ta"
] | [
0.9767441860465116,
0.023255813953488372
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
73
] | 43 | 2 | 0 | [
0,
0,
0
] | [
"DFT_data__DFT_data__TaC_data_3"
] | null | data/MD/4405/MD_6026558324361212129774405.json | null | null | null | {"input": {"incar": {"ISTART": "0", "ICHARG": "11", "LWAVE": "T", "LCHARG": "F", "LORBIT": "11", "ISMEAR": "1", "sigma": "0.1", "SYSTEM": "C", "LSORBIT": "F", "ALGO": "fast", "PREC": "acc", "EDIFF": "1E-06", "LREAL": "AUTO", "#NCORE": "4", "NELM": "1000", "NELMIN": "1", "NELMDL": "-10", "#IBRION": "2", "#POTIM": "0.2",... |