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_4910173725883962899463464 | 4910173725883962899463464669335445331438104816614676678081705448497724287125845427557048889658616102835154255770774047542839799956302963407876016070530089 | 2025-04-16T19:57:46 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | 0.121252 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1218431033366338523739605 | 12184310333663385237396056344899360342950025792316107996742875653690908735463023341818056834331933887279160021380722963536809765928336364706442004744704907 | 1156883780365439690975747721033044457687174052711085634064206820543201000893716949929311463149281097484507233841479528425208045915026475884263746456008457 | [
[
10.314506530761719,
0,
0
],
[
-3.43816876411438,
9.472261428833008,
-0.156324565410614
],
[
0,
0,
34.209903717041016
]
] | [
[
1.71908438205719,
1.614480972290039,
20.310029983520508
],
[
1.71908438205719,
4.068875789642334,
20.648059844970703
],
[
-1.2087177925224069e-9,
3.4347872734069824,
17.784839630126953
],
[
-7.912822619360327e-10,
2.2485694885253906,
23.173250198364258
... | [
true,
true,
true
] | HAs48Ta24 | As48HTa24 | A48B24C | [
"As",
"H",
"Ta"
] | [
0.6575342465753424,
0.0136986301369863,
0.3287671232876712
] | [
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
73,
73,
73,
73,
73,
... | 73 | 3 | 0 | [
0,
0,
0
] | [
"ocp10k_14965",
"ocp10k_39908",
"ocp100k_104965",
"ocp100k_129908",
"ocp_all_490236",
"ocp_all_465293"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4910457822387151152846806 | 4910457822387151152846806454710199762178856231507221419274926768230794962641970064416343222783216155237121861306354002822049035844838486543378987432821630 | 2025-04-16T16:56:16 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -4.298137 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4304655786333368364523821 | 4304655786333368364523821701945386982174172443032636258940837220135716755892768672464328654421664191834588203875583177749268401636595706827183931308785826 | 9761036419760396181362360165067394632460391775042150401468030349879549217873791375663354953899088961637769546220734629171714525418690429893273490187764489 | [
[
8.960278511047363,
0,
0
],
[
0,
15.895929336547852,
0
],
[
0,
0,
31.791858673095703
]
] | [
[
2.240069627761841,
3.973982334136963,
16.254976272583008
],
[
2.240069627761841,
0,
12.280993461608887
],
[
6.720208644866943,
6.595422744750977,
18.87641716003418
],
[
6.720208644866943,
2.6214404106140137,
14.902434349060059
],
[
6.720208644866... | [
true,
true,
true
] | C2H5ORu32Si48 | C2H5ORu32Si48 | A48B32C5D2E | [
"C",
"H",
"O",
"Ru",
"Si"
] | [
0.022727272727272728,
0.056818181818181816,
0.011363636363636364,
0.36363636363636365,
0.5454545454545454
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
44,
44,
44,
44,
44,
... | 88 | 5 | 0 | [
0,
0,
0
] | [
"ocp100k_93612",
"ocp_all_93612"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4910584330960176096386454 | 4910584330960176096386454177756704476587501893537154937735880017308771616540331536157033579334641732854388413314992209363662354079591654192744459463406672 | 2025-04-16T17:23:25 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | 0.867869 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5681501507959117315081226 | 5681501507959117315081226085457597946087174762998634998943348400580649070704316397466601281576736257999563355365924030446126849299288658112179917214193126 | 2595064169497517769107214781879177239694544560792519882678389556403390421643181528399922126922249982592707650792769889832434570978263909056763606466736103 | [
[
13.247868537902832,
0,
0
],
[
0,
15.476999282836914,
-2.9473400115966797
],
[
0,
0,
39.55545425415039
]
] | [
[
3.311967134475708,
9.941047668457031,
17.20769500732422
],
[
3.311967134475708,
2.837963342666626,
13.01880168914795
],
[
0,
4.127713203430176,
16.069477081298828
],
[
0,
8.651297569274902,
14.157018661499023
],
[
3.311967134475708,
14.515051... | [
true,
true,
true
] | CGa128Rh24 | CGa128Rh24 | A128B24C | [
"C",
"Ga",
"Rh"
] | [
0.006535947712418301,
0.8366013071895425,
0.1568627450980392
] | [
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
... | 153 | 3 | 0 | [
0,
0,
0
] | [
"ocp100k_34381",
"ocp_all_34381"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4902616692017790410855214 | 4902616692017790410855214109215498927489909431054193656946965643360671699666274939964867347215035869374370476462061936729608251278703773383781435948284350 | 2025-04-16T16:46:19 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -1.188313 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4469839535861537667343307 | 4469839535861537667343307756609801970896226637004501100006573489816764846081766034544897808851885792763687687366378975416558528080781929498976835233518088 | 10019359063317307289840061652711785291856538818835943113423771113580257149730136185123633426550435513919992401997246101255580178912271006252622757045035821 | [
[
11.977224349975586,
0,
0
],
[
-5.988612174987793,
10.372580528259277,
0
],
[
0,
0,
31.181331634521484
]
] | [
[
6.15527895320156e-8,
3.457526922225952,
14.477046966552734
],
[
2.9943060874938965,
1.728763461112976,
12.249809265136719
],
[
6.15527895320156e-8,
3.457526922225952,
18.931522369384766
],
[
2.9943060874938965,
1.728763461112976,
16.70428466796875
],
... | [
true,
true,
true
] | HOSc16Zn48 | HOSc16Zn48 | A48B16CD | [
"H",
"O",
"Sc",
"Zn"
] | [
0.015151515151515152,
0.015151515151515152,
0.24242424242424243,
0.7272727272727273
] | [
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
... | 66 | 4 | 0 | [
0,
0,
0
] | [
"ocp10k_28104",
"ocp10k_53047",
"ocp100k_143047",
"ocp100k_118104",
"ocp_all_478432",
"ocp_all_503375"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4902502866301294462686206 | 4902502866301294462686206153192356420159144290444507127555454750313730702728152251248966429641959054867732427615668035546220036149384355565397947014837618 | 2025-04-16T21:22:14 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -0.909067 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1108594106572040681386326 | 11085941065720406813863264376840476855455725575097291397915748174104134089437336156953558571857045611941696794060011475409002096465480606347077447113309679 | 9454255179819285855840930300941598959064809350498263357958886527044636006432555313801818974880383876545784816176484720588178087149622544939583960002422653 | [
[
10.333174705505371,
0,
0
],
[
0,
10.333174705505371,
0
],
[
0,
0,
34.097740173339844
]
] | [
[
3.4443917274475098,
0,
18.266645431518555
],
[
1.7221958637237549,
1.7221958637237549,
20.702198028564453
],
[
0,
0,
13.395540237426758
],
[
1.7221958637237549,
1.7221958637237549,
15.831092834472656
],
[
3.4443917274475098,
3.444391727447509... | [
true,
true,
true
] | C2H2In36 | CHIn18 | A18BC | [
"C",
"H",
"In"
] | [
0.05,
0.05,
0.9
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
6,
6,
1,
1
] | 40 | 3 | 0 | [
0,
0,
0
] | [
"ocp10k_21582",
"ocp10k_46525",
"ocp100k_136525",
"ocp100k_111582",
"ocp_all_496853",
"ocp_all_471910"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4902044745403623635842360 | 4902044745403623635842360480463835684943584725657300950501847456995099397889268439161077533466825702338149806295969631862930458187028486087835822383742434 | 2025-04-16T17:29:32 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -1.903452 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1175024846316943388920400 | 11750248463169433889204009504727111702726854148088557998448939282453558148626221321034101721006766183954485444907177117995501699708342944225388092043707174 | 7513712444185882948330716900967696313355127909156675565810810273486755686257776222325718234670042228483426804426089042562733177222903755969202915837701187 | [
[
12.19715404510498,
0,
-7.042030334472656
],
[
0,
20.512733459472656,
7.042030334472656
],
[
0,
0,
42.25218200683594
]
] | [
[
2.0328590869903564,
17.093944549560547,
23.82553482055664
],
[
0,
3.2903878688812256,
20.304519653320312
],
[
0,
17.22234535217285,
20.304519653320312
],
[
0,
0,
20.304519653320312
],
[
4.065718173980713,
3.4187891483306885,
13.2624902725... | [
true,
true,
true
] | C2H3Te72Zr48 | C2H3Te72Zr48 | A72B48C3D2 | [
"C",
"H",
"Te",
"Zr"
] | [
0.016,
0.024,
0.576,
0.384
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
52,
52,
52,
52,
52,
... | 125 | 4 | 0 | [
0,
0,
0
] | [
"ocp10k_26973",
"ocp10k_51916",
"ocp100k_141916",
"ocp100k_116973",
"ocp_all_502244",
"ocp_all_477301"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4902809851058175239398427 | 490280985105817523939842709475329262994624546082600619848895160754872400333410211352093349180164686585475910220805742803718029038798791984332325207211885 | 2025-04-16T17:18:25 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -2.389578 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8437653740163823896598441 | 8437653740163823896598441813738331854904973167257201083684083085470083424363148161808472285550447167634362152381262679074743097774931102869076285592453378 | 1056296384497982219587974884076767644767069573993192511664838300352797741450087840231462070687663976008879225232133444512855347194636735336115040061902652 | [
[
11.835824012756348,
0,
0
],
[
0,
8.36919116973877,
0
],
[
0,
0,
35.50747299194336
]
] | [
[
2.958956003189087,
7.323042392730713,
21.20585060119629
],
[
2.958956003189087,
7.323042392730713,
15.287939071655273
],
[
4.43843412399292,
1.0461488962173462,
13.80846118927002
],
[
4.43843412399292,
1.0461488962173462,
19.72637367248535
],
[
2... | [
true,
true,
true
] | C2H2Al32O2Sr16 | Al16CHOSr8 | A16B8CDE | [
"Al",
"C",
"H",
"O",
"Sr"
] | [
0.5925925925925926,
0.037037037037037035,
0.037037037037037035,
0.037037037037037035,
0.2962962962962963
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
6,
6,
1,
1,
8,
8
] | 54 | 5 | 0 | [
0,
0,
0
] | [
"ocp10k_3406",
"ocp100k_3406",
"ocp_all_3406"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4902270350595208120259659 | 490227035059520812025965903643999168288052225927785855401463094647827494154100978671365191278381996512362507002501139022363753843938431147585328717771695 | 2025-04-16T17:19:33 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | 1.24695 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4439279345562128383242835 | 4439279345562128383242835868367548207294006453808867089814085661784560211694131186905781377018322973537529807228432499139082834972456231708085948165775076 | 889198304160187555723022093429329134310154251825319778299320611927078069608682219939746892399582785088700735452251185113343682132632911457466416738557337 | [
[
9.152734756469727,
0,
-5.284334182739258
],
[
0,
10.521923065185547,
0
],
[
0,
0,
36.99033737182617
]
] | [
[
3.0509116649627686,
5.260961532592773,
15.853002548217773
],
[
1.5254558324813843,
0,
13.210834503173828
],
[
1.5254558324813843,
5.260961532592773,
13.210834503173828
],
[
3.0509116649627686,
0,
15.853002548217773
],
[
0,
7.89144229888916,
... | [
true,
true,
true
] | N50Nb40O | N50Nb40O | A50B40C | [
"N",
"Nb",
"O"
] | [
0.5494505494505495,
0.43956043956043955,
0.01098901098901099
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7... | 91 | 3 | 0 | [
0,
0,
0
] | [
"ocp100k_40488",
"ocp_all_40488"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4902162831067294162639184 | 4902162831067294162639184445300678089119583807877718630520881184459071904880587981400341472361878252812861042908819675905997742032187997528651290406564485 | 2025-04-16T20:11:06 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -2.567489 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7672058951917015342036964 | 767205895191701534203696403528785557875439238833469192732842011943644548884319070343608734088265997319859381480303496437853625283377249301989308781981035 | 4481568380212482699621801413920863408908641145050559943432494552028197156072196031454159837937684392821874224954390347061802816600018854395499361145584269 | [
[
13.665054321289062,
0,
0
],
[
13.243276596069336,
14.118490219116211,
7.215920925140381
],
[
0,
0,
36.07960510253906
]
] | [
[
0,
0,
15.75013542175293
],
[
9.088203430175781,
0.19454094767570496,
13.946154594421387
],
[
17.820127487182617,
13.923949241638184,
21.16207504272461
],
[
6.699815273284912,
1.5795029401779175,
15.75013542175293
],
[
20.20851707458496,
12.53... | [
true,
true,
true
] | C2HCl48OSc30 | C2Cl48HOSc30 | A48B30C2DE | [
"C",
"Cl",
"H",
"O",
"Sc"
] | [
0.024390243902439025,
0.5853658536585366,
0.012195121951219513,
0.012195121951219513,
0.36585365853658536
] | [
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
... | 82 | 5 | 0 | [
0,
0,
0
] | [
"ocp100k_52429",
"ocp_all_52429"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4902337563218424995776978 | 4902337563218424995776978915352752427271638156031958615031780794198257095124285315230571861742740298579503961566046512997849161246477918533155714829541363 | 2025-04-16T17:26:50 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -4.298641 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1019739184772109768677805 | 10197391847721097686778057844934606438726962343437070332834444485793062950504835971994418345391701215830184145348840420658649942908009168649765216504959795 | 11659188884132397511191226831907384288325294981516102634915496297366079838658274244367195988488079915954165679352259674675334037845289642749479094126278017 | [
[
10.424242973327637,
0,
0
],
[
0,
10.424242973327637,
0
],
[
0,
0,
31.272727966308594
]
] | [
[
0,
0.6891141533851624,
20.48512840270996
],
[
0,
0.6891141533851624,
17.87906837463379
],
[
2.606060743331909,
1.9921445846557617,
16.576038360595703
],
[
2.606060743331909,
4.598205089569092,
16.576038360595703
],
[
3.909090995788574,
3.2951... | [
true,
true,
true
] | C2HGe16Nb48O | C2Ge16HNb48O | A48B16C2DE | [
"C",
"Ge",
"H",
"Nb",
"O"
] | [
0.029411764705882353,
0.23529411764705882,
0.014705882352941176,
0.7058823529411765,
0.014705882352941176
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
32,
32,
32,
32,
32,
... | 68 | 5 | 0 | [
0,
0,
0
] | [
"ocp100k_98929",
"ocp_all_98929"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4902601993547852103467579 | 4902601993547852103467579020760474991318137539379945073475393069486714322219650925189727630703986388493048412209260959859522031409819668160478836838865999 | 2025-04-17T18:26:41 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -1.447226 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1137964768825776512585666 | 11379647688257765125856666718514058048873997992140526695860669418877469527314049896832088854665535877157772550581959308498868060449194865246632457418258458 | 299156282718568933832402348736306080472280789498410839809384538743994558865511034287877713683282706975311416364788793719936890035687835010262443667747418 | [
[
12.858097076416016,
0,
0
],
[
-0.29911118745803833,
11.059951782226562,
3.6102967262268066
],
[
0,
0,
32.49266815185547
]
] | [
[
3.289302110671997,
7.789039134979248,
23.770336151123047
],
[
3.4388575553894043,
2.259063243865967,
20.1600399017334
],
[
-3.6784236101539136e-8,
10.55402660369873,
21.96518898010254
],
[
0.14955556392669678,
5.024051189422607,
21.96518898010254
],
... | [
true,
true,
true
] | C2H6Fe24N2OSb24Te24 | C2Fe24H6N2OSb24Te24 | A24B24C24D6E2F2G | [
"C",
"Fe",
"H",
"N",
"O",
"Sb",
"Te"
] | [
0.024096385542168676,
0.2891566265060241,
0.07228915662650602,
0.024096385542168676,
0.012048192771084338,
0.2891566265060241,
0.2891566265060241
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
52,
52,
52,
52,
52,
... | 83 | 7 | 0 | [
0,
0,
0
] | [
"ocp100k_21262",
"ocp_all_21262"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4902239271248130033348610 | 4902239271248130033348610733949488068733681607559424426703192461600658663649396506630260383869334689371868143873647197532942964620121268399421427186811306 | 2025-04-16T18:09:42 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -1.829943 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2921660440365271002526160 | 2921660440365271002526160267008867645531384824449945388614007768768666523689239145210720690658962376422431304517538156564626099907095659984099340990710886 | 5589561551252420398603592087270941980167577725886452581353505193940493320527345068539752639203712923753655970501399191090227770537034656950398061775873105 | [
[
8.18935489654541,
0,
0
],
[
0,
13.209090232849121,
2.542090654373169
],
[
0,
0,
35.589271545410156
]
] | [
[
4.634945392608643,
7.338383674621582,
14.828862190246582
],
[
4.634945392608643,
2.9353535175323486,
17.370952606201172
],
[
4.634945392608643,
11.741414070129395,
17.370952606201172
],
[
3.5544097423553467,
10.273736953735352,
14.828862190246582
],
... | [
true,
true,
true
] | CH4OTa24Zn48 | CH4OTa24Zn48 | A48B24C4DE | [
"C",
"H",
"O",
"Ta",
"Zn"
] | [
0.01282051282051282,
0.05128205128205128,
0.01282051282051282,
0.3076923076923077,
0.6153846153846154
] | [
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
... | 78 | 5 | 0 | [
0,
0,
0
] | [
"ocp100k_10840",
"ocp_all_10840"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4904550033197123917762596 | 4904550033197123917762596014396788239221384962441840458520342342678251063626940095891078678910258481753463999140754211596265922579588878660123288614608843 | 2025-04-16T21:38:17 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -3.005008 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5765022628722694757675145 | 5765022628722694757675145790812332586652044683535101767299705736088956223360183154021051231982916863849789670147838912499496784863095860348901282462185419 | 1863583648593148302392530628708871287541270158335831878410916487720126407369807087163178611843696660344303476414650619176126028814947316277603886620713797 | [
[
9.46731948852539,
0,
0
],
[
0,
9.215527534484863,
-4.280639171600342
],
[
0,
0,
35.564170837402344
]
] | [
[
0.7889432311058044,
4.031793117523193,
14.004081726074219
],
[
0.7889432311058044,
1.727911353111267,
12.533944129943848
],
[
3.1557729244232178,
2.879852294921875,
13.269013404846191
],
[
3.1557729244232178,
0.575970470905304,
16.879470825195312
],
... | [
true,
true,
true
] | C2H2ORu64 | C2H2ORu64 | A64B2C2D | [
"C",
"H",
"O",
"Ru"
] | [
0.028985507246376812,
0.028985507246376812,
0.014492753623188406,
0.927536231884058
] | [
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
... | 69 | 4 | 0 | [
0,
0,
0
] | [
"ocp10k_23736",
"ocp10k_48679",
"ocp100k_113736",
"ocp100k_138679",
"ocp_all_499007",
"ocp_all_474064"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4904000261976823876914937 | 4904000261976823876914937791287094801402284973672888720937372730278622627806105437095746972878255895794613434041338835519936465625215709237002541627173093 | 2025-04-16T16:55:35 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -0.963975 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7577265338657764656982643 | 7577265338657764656982643861498347673408923934838818208903745099803332052139721204697112632818992096107785453533689607690180680789778742463848101279564151 | 5847969802390149274088430755871716082347868071627331440500609511802047428029284699641126080824493757223067570625322790736989317648168423396257243956519787 | [
[
11.91828727722168,
0,
0
],
[
-1.98638117313385,
17.393495559692383,
-2.896000623703003
],
[
0,
0,
45.28359603881836
]
] | [
[
1.9863812923431396,
7.066346168518066,
24.95724868774414
],
[
2.054091829961635e-8,
7.066346168518066,
17.409982681274414
],
[
1.98638117313385,
10.327149391174316,
17.43034553527832
],
[
2.0853372362239497e-8,
10.327149391174316,
24.977611541748047
],... | [
true,
true,
true
] | CH3Ge12Te72Ti12 | CGe12H3Te72Ti12 | A72B12C12D3E | [
"C",
"Ge",
"H",
"Te",
"Ti"
] | [
0.01,
0.12,
0.03,
0.72,
0.12
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
... | 100 | 5 | 0 | [
0,
0,
0
] | [
"ocp100k_68068",
"ocp_all_68068"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4904169782745480540654058 | 490416978274548054065405858081975164932890236750789905328676708178323720619791705061215643389414989258688249792946737044403101858406702383311157178888179 | 2025-04-16T19:57:22 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -1.161824 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4215001384002138553100006 | 4215001384002138553100006305102184116224354917115438649859501889934269328892944784200498748635173752347439379722643045163106129827292876824796211298474912 | 1282169628629329947529666829491092654282870118730620112583385093715952026430167851859796882126020418541763510275156694360801739371344662088163873214454112 | [
[
12.365987777709961,
0,
0
],
[
0,
13.652316093444824,
7.1395063400268555
],
[
0,
0,
35.697532653808594
]
] | [
[
3.0914969444274902,
3.413079023361206,
16.956327438354492
],
[
0,
3.413079023361206,
15.1714506149292
],
[
3.0914969444274902,
3.413079023361206,
20.526081085205078
],
[
0,
3.413079023361206,
18.7412052154541
],
[
3.0914969444274902,
3.413079... | [
true,
true,
true
] | C2H4Na24O2S48Ti24 | CH2Na12OS24Ti12 | A24B12C12D2EF | [
"C",
"H",
"Na",
"O",
"S",
"Ti"
] | [
0.019230769230769232,
0.038461538461538464,
0.23076923076923078,
0.019230769230769232,
0.46153846153846156,
0.23076923076923078
] | [
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
16,
16,
16,
16,
16,
... | 104 | 6 | 0 | [
0,
0,
0
] | [
"ocp100k_42001",
"ocp_all_42001"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4904497239282353608422050 | 4904497239282353608422050448407025515974408182620984224059316279840352636860315696339867853178108387660744558752889250686823700354885954351898005973848761 | 2025-04-16T21:43:25 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | 3.584947 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1021351522113517209439242 | 10213515221135172094392422139792979491147310918896005258792471327093125033573730636930807378313967275506626580589887219004026427762286368120842065796631435 | 1818783495602386858671393268109612645222738354503993529154176424401055139835834534850696047615915034945335437692181979401087833105954914815489399039477625 | [
[
22.63353729248047,
0,
-3.40865159034729
],
[
1.6225461959838867,
8.415180206298828,
1.9782235622406006
],
[
0,
0,
35.182106018066406
]
] | [
[
19.967758178710938,
5.193944454193115,
19.89055061340332
],
[
9.056625366210938,
7.297739505767822,
19.89055061340332
],
[
8.245351791381836,
3.090149164199829,
14.503674507141113
],
[
19.156484603881836,
0.9863539338111877,
14.503674507141113
],
[
... | [
true,
true,
true
] | Ca32N65O2Si32 | Ca32N65O2Si32 | A65B32C32D2 | [
"Ca",
"N",
"O",
"Si"
] | [
0.24427480916030533,
0.4961832061068702,
0.015267175572519083,
0.24427480916030533
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 131 | 4 | 0 | [
0,
0,
0
] | [
"ocp10k_5170",
"ocp100k_5170",
"ocp_all_5170"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4904433103736814468163354 | 4904433103736814468163354319824127829396477467316009687540639655904938521382409493455424238499116336264840422530283366288606385108362400751344922063823084 | 2025-04-16T16:26:41 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -3.190587 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3461032114702670987173979 | 3461032114702670987173979231078492673885996570005416209006305864270316094786989507305714588697614984898025701745199022414314634967249828254026158595597722 | 12683962179457819391769904271287697549535179420342960396512227017747534359461717994998420003618550518245646438883910458578593166865467682993753758643397682 | [
[
7.929037094116211,
0,
-4.577831745147705
],
[
0,
10.316673278808594,
-6.103775501251221
],
[
0,
0,
36.62265396118164
]
] | [
[
0,
10.165056228637695,
8.926772117614746
],
[
0,
5.006719589233398,
11.978659629821777
],
[
0,
10.165056228637695,
11.978659629821777
],
[
0,
5.006719589233398,
15.030547142028809
],
[
0,
10.165056228637695,
15.030547142028809
],
[
... | [
true,
true,
true
] | C2H3Mn18N36W18 | C2H3Mn18N36W18 | A36B18C18D3E2 | [
"C",
"H",
"Mn",
"N",
"W"
] | [
0.025974025974025976,
0.03896103896103896,
0.23376623376623376,
0.4675324675324675,
0.23376623376623376
] | [
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
... | 77 | 5 | 0 | [
0,
0,
0
] | [
"ocp10k_2139",
"ocp100k_2139",
"ocp_all_2139"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4904136799098115151546023 | 4904136799098115151546023944882930374589184927588248326577263459680826465166299513600596282324471344613470772129965924764425003107284345592188983590515801 | 2025-04-16T21:56:50 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | 1.455252 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6935883292201710025847813 | 6935883292201710025847813258874343579146659076271733599470723855473708528119959957404392685180989186177012868810976817728004654058961608826854984505187491 | 11946765502267087894996515301139189941449909660208370272713988169157674911368500962173743347589617421477063749851749945877878385110694767025197875655502761 | [
[
15.796936988830566,
0,
0
],
[
0,
15.796936988830566,
0
],
[
0,
0,
33.54119873046875
]
] | [
[
5.91616678237915,
3.9492342472076416,
18.193828582763672
],
[
2.1006174087524414,
0,
12.689489364624023
],
[
1.9823018312454224,
3.9492342472076416,
18.193828582763672
],
[
5.797851085662842,
0,
12.689489364624023
],
[
3.9492342472076416,
1.9... | [
true,
true,
true
] | CH2In44S64 | CH2In44S64 | A64B44C2D | [
"C",
"H",
"In",
"S"
] | [
0.009009009009009009,
0.018018018018018018,
0.3963963963963964,
0.5765765765765766
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
16,
16,
16,
16,
16,
16,
16,
16,
16,
... | 111 | 4 | 0 | [
0,
0,
0
] | [
"ocp100k_99457",
"ocp_all_99457"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4904414135753192366987833 | 4904414135753192366987833450950287146434188119998161043766849243662807837991120907930581076209714781728180201324001608300184678440324000798403169780036318 | 2025-04-16T16:28:54 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -2.547496 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1143649067090991126579523 | 1143649067090991126579523305969251876258196964787218072513446350440177292100175057156782308245641150565042600446420671235817428516372796687549825385262799 | 796110512172722851322886319562127909808041983237189298344133201471461665879182173186482872924572010690594843204652030040707113340581956586937929805674414 | [
[
17.919214248657227,
0,
3.58982253074646
],
[
-5.973071098327637,
11.458515167236328,
-5.21535062789917
],
[
0,
0,
36.16868591308594
]
] | [
[
11.170543670654297,
0.7366364598274231,
12.116411209106445
],
[
17.14361572265625,
0.7366364598274231,
17.331762313842773
],
[
5.19747257232666,
0.7366364598274231,
18.957290649414062
],
[
10.4991455078125,
6.4658942222595215,
11.530183792114258
],
[... | [
true,
true,
true
] | Bi36OSc60 | Bi36OSc60 | A60B36C | [
"Bi",
"O",
"Sc"
] | [
0.3711340206185567,
0.010309278350515464,
0.6185567010309279
] | [
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
... | 97 | 3 | 0 | [
0,
0,
0
] | [
"ocp100k_41104",
"ocp_all_41104"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4904542848252701437007183 | 4904542848252701437007183858790604634119967191097408534882329668289053638943107944918941617159253789220986818685232844429046323975664580526560774169995735 | 2025-04-16T16:47:21 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | 4.083779 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6003589364603956441287565 | 6003589364603956441287565759481494535887754145730895856814678172862767625764258356835391470466809673969063932225228602395189445331829887015771622048754887 | 5688107112560973383213618207426895052329589561990350695571981756058491674570262553628728540905663543333491029929870767740589330778101200043784023971020635 | [
[
9.860288619995117,
0,
0
],
[
0,
9.860288619995117,
0
],
[
0,
0,
34.402015686035156
]
] | [
[
0,
2.4650721549987793,
11.613554954528809
],
[
2.4650721549987793,
0,
17.347225189208984
],
[
0,
7.39521598815918,
11.613554954528809
],
[
2.4650721549987793,
4.930144309997559,
17.347225189208984
],
[
4.930144309997559,
2.4650721549987793,
... | [
true,
true,
true
] | NO3Pd8Sn24Sr8 | NO3Pd8Sn24Sr8 | A24B8C8D3E | [
"N",
"O",
"Pd",
"Sn",
"Sr"
] | [
0.022727272727272728,
0.06818181818181818,
0.18181818181818182,
0.5454545454545454,
0.18181818181818182
] | [
38,
38,
38,
38,
38,
38,
38,
38,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
46,
46,
46,
46,
46,
46,
46,
46,
7,
8,
8,
8
] | 44 | 5 | 0 | [
0,
0,
0
] | [
"ocp100k_62638",
"ocp_all_62638"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4906659933460443528463199 | 4906659933460443528463199488817627053018624777556563867695881172566130381039919601882313937914708111899656920025053010227937243018622043515749674051283960 | 2025-04-16T18:29:58 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | 0.120278 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5604132790468016138888318 | 5604132790468016138888318625040722816601759017790733940936545576922582458470473613239253826961170363945942219503130313102594463721442203083354606515943516 | 9478770713949425581872386510424737969016470042793321900595425765444815249114452633549253494237386407793375965641090591100575663474393692266403169847348103 | [
[
13.22014331817627,
0,
-1.852264404296875
],
[
-4.844361782073975,
14.003881454467773,
1.2348428964614868
],
[
0,
0,
35.81044387817383
]
] | [
[
5.8198065757751465,
11.425561904907227,
17.93583106994629
],
[
7.838290214538574,
5.590611457824707,
20.405517578125
],
[
5.012413024902344,
13.759542465209961,
24.11004638671875
],
[
2.943930149078369,
0.6309035420417786,
21.64035987854004
],
[
... | [
true,
true,
true
] | N2Pd24Sn48 | NPd12Sn24 | A24B12C | [
"N",
"Pd",
"Sn"
] | [
0.02702702702702703,
0.32432432432432434,
0.6486486486486487
] | [
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
... | 74 | 3 | 0 | [
0,
0,
0
] | [
"ocp100k_78114",
"ocp_all_78114"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4906898915702802695089147 | 4906898915702802695089147835290636087133511144942880943561906512991816392554262641061580070542828890436134190631330003584619306747141620638258782153669084 | 2025-04-16T17:26:14 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -1.458443 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3756524571927227910124678 | 3756524571927227910124678391485090796418883861513317001822700742920640121822608532280867036392872260975764308904997608757088446201579939149488940240708604 | 215803293009019876170319153486679129602148958023153168606269118027296618267173612208573509717678469694427552085231912449710011212691134489575378221916830 | [
[
12.875431060791016,
0,
0
],
[
0,
20.01445770263672,
7.433633327484131
],
[
0,
0,
37.16816711425781
]
] | [
[
0.0917082130908966,
2.496945858001709,
23.381834030151367
],
[
6.529423713684082,
2.496945858001709,
19.665016174316406
],
[
4.246600151062012,
15.83991813659668,
30.89600372314453
],
[
10.68431568145752,
15.83991813659668,
27.179187774658203
],
[
... | [
true,
true,
true
] | C2H2In48OSe72 | C2H2In48OSe72 | A72B48C2D2E | [
"C",
"H",
"In",
"O",
"Se"
] | [
0.016,
0.016,
0.384,
0.008,
0.576
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
34,
34,
34,
34,
34,
... | 125 | 5 | 0 | [
0,
0,
0
] | [
"ocp100k_70485",
"ocp_all_70485"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4906613957611455354159796 | 4906613957611455354159796768207107248470104035691357271424612297928507600056079979120908295304434866653351314397013168697951095014128370219557372302397474 | 2025-04-16T16:29:51 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | 2.414645 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1193798947694933666397204 | 11937989476949336663972041218966726938404619248769846131806939982888139885831510295574136267143669076501951181279257158706739795448597508900841253259914455 | 6548415133418333520153837129166832249620623893820170716971499817333589287406599297238574965587118633027426943094661416199549014836372299996753446010504643 | [
[
14.708029747009277,
0,
0
],
[
0,
10.400147438049316,
0
],
[
0,
0,
44.124088287353516
]
] | [
[
0,
2.506441116333008,
20.223541259765625
],
[
0,
2.506441116333008,
27.577556610107422
],
[
1.9046858549118042,
5.200073719024658,
25.672870635986328
],
[
1.9046858549118042,
5.200073719024658,
18.31885528564453
],
[
5.449328899383545,
5.2000... | [
true,
true,
true
] | CCl48K16NSn8 | CCl48K16NSn8 | A48B16C8DE | [
"C",
"Cl",
"K",
"N",
"Sn"
] | [
0.013513513513513514,
0.6486486486486487,
0.21621621621621623,
0.013513513513513514,
0.10810810810810811
] | [
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
19,
19,
19,
19,
19,
... | 74 | 5 | 0 | [
0,
0,
0
] | [
"ocp100k_97747",
"ocp_all_97747"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4906594379852198583834967 | 490659437985219858383496715870391942822032290125422665604749465702627287571684024383415574692589681404398497918797194938301129010074883603679575976668230 | 2025-04-16T19:56:50 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -2.439572 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4978074111664848493636177 | 4978074111664848493636177594355589134568238765004752907308334235813919983326423563892347817769225038696852601552777913212651554600650880139775924945737881 | 6559240018580540239556093832047567368133257974134351689924187655707126581973169603983293691269849223519782240625114934713163138436330976399412688979231681 | [
[
12.313493728637695,
0,
0
],
[
3.078373432159424,
18.390483856201172,
-3.078373432159424
],
[
0,
0,
36.94048309326172
]
] | [
[
7.695933818817139,
11.494051933288574,
13.660282135009766
],
[
1.539186716079712,
2.2988104820251465,
13.660282135009766
],
[
4.617560386657715,
2.2988104820251465,
16.73865509033203
],
[
4.617560386657715,
11.494051933288574,
10.5819091796875
],
[
... | [
true,
true,
true
] | CH2Hf96Hg32 | CH2Hf96Hg32 | A96B32C2D | [
"C",
"H",
"Hf",
"Hg"
] | [
0.007633587786259542,
0.015267175572519083,
0.732824427480916,
0.24427480916030533
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
... | 131 | 4 | 0 | [
0,
0,
0
] | [
"ocp100k_40141",
"ocp_all_40141"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4906815393130947837053508 | 490681539313094783705350856098062582660010261656818777028131631059816732350631832316827864908819090446805064418434658370402692933129480346515767058898221 | 2025-04-16T21:23:51 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -2.340179 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1130167823937233962654590 | 11301678239372339626545902723458137824092959631609113881899838817428913836236731740509967693015406981575277759174213338336946129003837088246629921739124606 | 11224950886665287279273707233397512185129471141472191715567364665439525444634422301947538516805839513092059028597562069765852259551924519151099546545433933 | [
[
9.60959529876709,
0,
0
],
[
-9.60959529876709,
16.644306182861328,
7.023782253265381
],
[
0,
0,
42.14269256591797
]
] | [
[
-4.804797649383545,
11.366714477539062,
31.785524368286133
],
[
-1.0448250666055301e-16,
3.0445613861083984,
24.761741638183594
],
[
-6.0929234701497524e-18,
8.592663764953613,
31.785524368286133
],
[
4.804797649383545,
0.2705104351043701,
24.76174163818... | [
true,
true,
true
] | Ca40OPb24 | Ca40OPb24 | A40B24C | [
"Ca",
"O",
"Pb"
] | [
0.6153846153846154,
0.015384615384615385,
0.36923076923076925
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
... | 65 | 3 | 0 | [
0,
0,
0
] | [
"ocp100k_40334",
"ocp_all_40334"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4906637095322499502985323 | 4906637095322499502985323905987279086657068419833445927705074768852659732225315737043286938951165801799437544261803702709506840151212042462708711595377664 | 2025-04-16T21:30:02 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -4.131719 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2304172782690970510838585 | 2304172782690970510838585969332192923903134455999576577960246585271362082336574808739175408765329193480271493995552301580463224737240115981265773873984599 | 12936579302429466250346681835980206909615318584289562030197976706235782707244384357378184921879247584324144779321988121824205156876296174856826697866253793 | [
[
11.947127342224121,
0,
0
],
[
0,
16.75320053100586,
-5.59740686416626
],
[
0,
0,
33.58443832397461
]
] | [
[
1.9911879301071167,
0,
14.926417350769043
],
[
1.9911879301071167,
8.37660026550293,
9.329010963439941
],
[
0,
12.564899444580078,
10.480464935302734
],
[
0,
4.188300132751465,
13.774964332580566
],
[
0,
15.192708969116211,
7.557050228118... | [
true,
true,
true
] | C2H6Ga48OPt96 | C2Ga48H6OPt96 | A96B48C6D2E | [
"C",
"Ga",
"H",
"O",
"Pt"
] | [
0.013071895424836602,
0.3137254901960784,
0.0392156862745098,
0.006535947712418301,
0.6274509803921569
] | [
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
78,
78,
78,
78,
78,
... | 153 | 5 | 0 | [
0,
0,
0
] | [
"ocp100k_64064",
"ocp_all_64064"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4906575847434480631039386 | 4906575847434480631039386480434753175748796455411214812993824220757405817888838060998943139067345903517265508115556301771160623688386760499527905087614149 | 2025-04-16T18:41:33 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -2.52276 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3194928387206865911817582 | 3194928387206865911817582133590347310483890217099430603945918069474769785366284864577063491798003153084652861542436659439625037499071030151409024021951477 | 12802283245912837293081016592609359039711355017119556657729108423651017308852576048658045635572457310279073056938926394189294670192256593938285858458587962 | [
[
12.32491683959961,
0,
0
],
[
0,
14.797073364257812,
0
],
[
0,
0,
34.17237854003906
]
] | [
[
3.0812292098999023,
7.780246257781982,
13.674962043762207
],
[
3.0812292098999023,
0.3817094564437866,
17.946508407592773
],
[
0,
2.847888231277466,
13.674962043762207
],
[
0,
10.246424674987793,
17.946508407592773
],
[
3.0812292098999023,
2.... | [
true,
true,
true
] | C2H4OSc40Sn24 | C2H4OSc40Sn24 | A40B24C4D2E | [
"C",
"H",
"O",
"Sc",
"Sn"
] | [
0.028169014084507043,
0.056338028169014086,
0.014084507042253521,
0.5633802816901409,
0.3380281690140845
] | [
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
... | 71 | 5 | 0 | [
0,
0,
0
] | [
"ocp100k_49246",
"ocp_all_49246"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4906944122185760089882624 | 4906944122185760089882624346972821512725918829134587217525873388019720636506139203078960485485679386529580398141303359853241935104683059210287016470915892 | 2025-04-16T21:43:25 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -0.642186 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7952584769720986957857747 | 795258476972098695785774784010755921547356393990215515084365064932191924756031870944362262175407994151634306062131557867014289798399292361423460884779152 | 11700709649189123729489816490221895670630270359392427544461900362434757213466121460434933051688066555989337764794190335584809521970126526699488698178432591 | [
[
8.640364646911621,
0,
0
],
[
0,
27.878921508789062,
-4.907801628112793
],
[
0,
0,
34.354610443115234
]
] | [
[
0,
10.454595565795898,
12.052539825439453
],
[
0,
24.39405632019043,
12.052539825439453
],
[
0,
3.484865188598633,
12.486467361450195
],
[
0,
17.424325942993164,
12.486467361450195
],
[
0,
5.792234897613525,
15.590620040893555
],
[
... | [
true,
true,
true
] | HIr72Nb72 | HIr72Nb72 | A72B72C | [
"H",
"Ir",
"Nb"
] | [
0.006896551724137931,
0.496551724137931,
0.496551724137931
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
... | 145 | 3 | 0 | [
0,
0,
0
] | [
"ocp100k_61682",
"ocp_all_61682"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4906017747504585161071812 | 4906017747504585161071812819025602062475102186704519562770923798230936330745924017228083289930476025290948281530163092743156448251432458543783777907598439 | 2025-04-16T21:56:50 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -3.503707 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1058696115289961308759699 | 10586961152899613087596993424496173228296489632914370816365255266601502490564535320898529230209173443685178969350008213924974716152721089013436479767131670 | 7557908099977597040472947315280735400159256851939280764388961573469452909354587463637360256550982778480866727439638453211069894129689888113609926747962330 | [
[
11.52942180633545,
0,
0
],
[
-5.764710903167725,
12.845759391784668,
-1.0704799890518188
],
[
0,
0,
31.04391860961914
]
] | [
[
2.8823554515838623,
3.8804898262023926,
14.228462219238281
],
[
-8.326672684688674e-17,
2.810009717941284,
16.9046630859375
],
[
-5.7647110196512585e-8,
4.950969696044922,
11.552262306213379
],
[
2.8823554515838623,
0.13381002843379974,
15.83418273925781... | [
true,
true,
true
] | C2H5Al24Co48V24 | Al24C2Co48H5V24 | A48B24C24D5E2 | [
"Al",
"C",
"Co",
"H",
"V"
] | [
0.23300970873786409,
0.019417475728155338,
0.46601941747572817,
0.04854368932038835,
0.23300970873786409
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
... | 103 | 5 | 0 | [
0,
0,
0
] | [
"ocp100k_16963",
"ocp_all_16963"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4906816057301519199525608 | 490681605730151919952560865700046526607341146080816508055444408357464147214126206397673687779263925536132401587204391197100953758545050319685919432560430 | 2025-04-16T16:28:54 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -4.043963 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4367734603506858317416004 | 4367734603506858317416004551935212097078481098839863968229826443149052705071303892720166981825802087167270812697869742242633896411358293208804688954450538 | 9350678487950367969803149783689925000081349915361099739548107323807021273346620284503081381071102954887917616112279782039450900388240803140329790879822875 | [
[
9.84371280670166,
0,
0.38381674885749817
],
[
1.6031938791275024,
10.549173355102539,
1.0238032341003418
],
[
0,
0,
42.14077377319336
]
] | [
[
0.5887330770492554,
3.688870906829834,
27.041587829589844
],
[
2.5731422901153564,
9.549522399902344,
18.28839874267578
],
[
2.419959545135498,
1.3446099758148193,
22.21706199645996
],
[
2.286339282989502,
8.032432556152344,
25.644006729125977
],
[
... | [
true,
true,
true
] | C2H3Co18Zr54 | C2Co18H3Zr54 | A54B18C3D2 | [
"C",
"Co",
"H",
"Zr"
] | [
0.025974025974025976,
0.23376623376623376,
0.03896103896103896,
0.7012987012987013
] | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
... | 77 | 4 | 0 | [
0,
0,
0
] | [
"ocp100k_45021",
"ocp_all_45021"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4906468230794963310787691 | 490646823079496331078769100950889374581112240043838429109267159095807257557495968046016091163834106470296514623646866292708094328841238407723934503149511 | 2025-04-16T20:43:06 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -4.257378 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8717582659806231417462991 | 871758265980623141746299112532366743777119223825715971753648611633714224262865176532053722944121940578747503492330974379140049097533492931972649286946440 | 9833773057109777330420200468897017149934306220323337097547825100177236576139591749723662391145833443092769981924440427416183655544463085978103856118704515 | [
[
15.02669620513916,
0,
0.20142364501953125
],
[
1.4052093029022217,
9.090104103088379,
0.3021354675292969
],
[
0,
0,
34.94391632080078
]
] | [
[
1.721025824546814,
5.48960542678833,
16.838905334472656
],
[
0.7436111569404602,
3.2170794010162354,
19.66697120666504
],
[
2.6984405517578125,
7.762131214141846,
14.010838508605957
],
[
4.668109893798828,
0.7387993931770325,
19.031875610351562
],
[
... | [
true,
true,
true
] | C2H2OTe24Ti30 | C2H2OTe24Ti30 | A30B24C2D2E | [
"C",
"H",
"O",
"Te",
"Ti"
] | [
0.03389830508474576,
0.03389830508474576,
0.01694915254237288,
0.4067796610169492,
0.5084745762711864
] | [
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
... | 59 | 5 | 0 | [
0,
0,
0
] | [
"ocp100k_17865",
"ocp_all_17865"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4906053768153444937442118 | 4906053768153444937442118821709121233183023991275635714206076231191264864576759663657474105846920835536746267040632907484173441770801221951594288096892109 | 2025-04-16T18:55:10 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -3.077032 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4683118147101223387892141 | 4683118147101223387892141560690575320532729322213095380746518825163163450953246649346008887749323662967992703313332913196517082635122530774089395872716153 | 5980095857862961649399071819184934283767137412211018168596991039012999440500340789292617122119316412515148645461465307660601732119670731700791844541918845 | [
[
12.00533390045166,
0,
-0.8615338206291199
],
[
-4.017134189605713,
14.313935279846191,
0.84287029504776
],
[
0,
0,
40.98394775390625
]
] | [
[
-0.11549048125743866,
7.142019748687744,
27.074642181396484
],
[
5.225332260131836,
2.3707079887390137,
17.398963928222656
],
[
2.5549206733703613,
4.756364345550537,
22.23680305480957
],
[
3.6013591289520264,
1.5430330038070679,
21.70804214477539
],
... | [
true,
true,
true
] | C2H5Cl72Cr24O | C2Cl72Cr24H5O | A72B24C5D2E | [
"C",
"Cl",
"Cr",
"H",
"O"
] | [
0.019230769230769232,
0.6923076923076923,
0.23076923076923078,
0.04807692307692308,
0.009615384615384616
] | [
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
... | 104 | 5 | 0 | [
0,
0,
0
] | [
"ocp100k_41773",
"ocp_all_41773"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4908404131473753819387846 | 4908404131473753819387846933394464748405252841652410741035327720085884640847428532039200468016748866558292210086665755914864191204132212567257511092639896 | 2025-04-16T20:21:52 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | 1.605373 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6259023004252399085429939 | 6259023004252399085429939279932495443292486298642450607196544569687428445418761194800002851270395807177245399537385876258076858776015937458137184638200909 | 5060897152179715189722804469816027945414369437057869952191395840635381694086672773291288596830482793353116881879560419287270572007267867545041355023454853 | [
[
9.152555465698242,
0,
0
],
[
2.2881388664245605,
16.49183464050293,
-2.2881388664245605
],
[
0,
0,
32.03394317626953
]
] | [
[
4.576277732849121,
12.309032440185547,
12.234578132629395
],
[
4.576277732849121,
12.309032440185547,
16.810855865478516
],
[
9.152555465698242,
12.309032440185547,
12.234578132629395
],
[
9.152555465698242,
12.309032440185547,
16.810855865478516
],
... | [
true,
true,
true
] | C2HPb4Sn16Te20 | C2HPb4Sn16Te20 | A20B16C4D2E | [
"C",
"H",
"Pb",
"Sn",
"Te"
] | [
0.046511627906976744,
0.023255813953488372,
0.09302325581395349,
0.37209302325581395,
0.46511627906976744
] | [
82,
82,
82,
82,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
6,
6,
1
] | 43 | 5 | 0 | [
0,
0,
0
] | [
"ocp10k_8865",
"ocp100k_8865",
"ocp_all_8865"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4908422703278641206931797 | 490842270327864120693179704371977979467595325306398039357084565702506588360009104635704728475987012164257993521406991356601909395700621400286468565281123 | 2025-04-16T18:59:53 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -2.903887 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6016351394195875131624278 | 6016351394195875131624278644794923772664531528891740851550023148492824972129439074966999173202372290660812754091499326846797067484860176424716187084320011 | 9005418091639912890771535886486744982671660406712506681775535102846247002200210035338230316999381816830055392087507117155319431260387267196017656516019611 | [
[
9.920947074890137,
0,
0
],
[
0,
9.036822319030762,
3.953073263168335
],
[
0,
0,
31.62458610534668
]
] | [
[
0,
0,
15.388749122619629
],
[
2.480236768722534,
4.518411159515381,
15.388749122619629
],
[
0,
0,
19.341821670532227
],
[
2.480236768722534,
4.518411159515381,
19.341821670532227
],
[
4.960473537445068,
0,
15.388749122619629
],
[
... | [
true,
true,
true
] | C2H11Ca8Ni40 | C2Ca8H11Ni40 | A40B11C8D2 | [
"C",
"Ca",
"H",
"Ni"
] | [
0.03278688524590164,
0.13114754098360656,
0.18032786885245902,
0.6557377049180327
] | [
20,
20,
20,
20,
20,
20,
20,
20,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
1,
1,
1,
1,
1,
1,
... | 61 | 4 | 0 | [
0,
0,
0
] | [
"ocp100k_27891",
"ocp_all_27891"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4908753365647428467506640 | 4908753365647428467506640070957069634753960368481422903597237192161075471611353896130567862224930389472535138133176266216288742282253486300754368579453403 | 2025-04-16T20:14:53 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | 0.636991 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3086198401430623544732362 | 3086198401430623544732362422532471164254296913535871506451876151014240696948395634253856762267190583709488047893403613799437393870619325385025548226674896 | 8037877710440480956171883559914044275420270859237931866579059596529655184935268934720567518763426497506758963132178113522767473413239579261576223550510043 | [
[
12.357285499572754,
0,
0
],
[
3.0893213748931885,
15.178414344787598,
-1.7836205959320068
],
[
0,
0,
28.53792953491211
]
] | [
[
7.208416938781738,
13.214247703552246,
12.485343933105469
],
[
4.119095325469971,
13.214247703552246,
10.701723098754883
],
[
5.148869037628174,
1.9641664028167725,
12.485343933105469
],
[
2.0595476627349854,
1.9641664028167725,
10.701723098754883
],
... | [
true,
true,
true
] | N2OTe32W16 | N2OTe32W16 | A32B16C2D | [
"N",
"O",
"Te",
"W"
] | [
0.0392156862745098,
0.0196078431372549,
0.6274509803921569,
0.3137254901960784
] | [
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
7,
7,
8
] | 51 | 4 | 0 | [
0,
0,
0
] | [
"ocp100k_39700",
"ocp_all_39700"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4908128669016722557145621 | 4908128669016722557145621962937330657658701381240068624527921407240266468172182437064774611858580295384993262584307096408416822518215962334924681081096464 | 2025-04-16T21:37:17 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | 0.305253 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3638698759479336713927105 | 3638698759479336713927105332082197899929513003070749834259079279548471789831545852962322750279241606787779190320235934341300083325721545139904276356528018 | 4373672016487775043675191992619746408989845689261326752433783183719323432343130911130396158677051691761569786003232882977899172356625884531729465802475182 | [
[
8.296411514282227,
0,
-0.392471581697464
],
[
-0.02521160989999771,
9.151339530944824,
-0.5329453349113464
],
[
0,
0,
29.29489517211914
]
] | [
[
1.9116475582122803,
1.0559238195419312,
11.115202903747559
],
[
0.6372158527374268,
0.35197460651397705,
13.470032691955566
],
[
2.1156489849090576,
4.223694801330566,
15.427565574645996
],
[
0.8412172198295593,
3.5197458267211914,
17.78239631652832
],... | [
true,
true,
true
] | HCu24NPd24 | Cu24HNPd24 | A24B24CD | [
"Cu",
"H",
"N",
"Pd"
] | [
0.48,
0.02,
0.02,
0.48
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
7,
1
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"ocp10k_9891",
"ocp100k_9891",
"ocp_all_9891"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4908878170701450047773060 | 4908878170701450047773060418711736544789155186332996841474580167021124253702704884450366601197292597041944319975464970777049199123276764429605400096636702 | 2025-04-16T15:18:28 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -2.566941 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1595850587397437003868322 | 1595850587397437003868322335135219608243938684430979671046392869898611634603793867854751607798490615457266821797734916434263075111737253384727509290084628 | 1782501124781511745994633404675659045832418247939447035442891840541710406357048623400455913048988950820925425744952857270630553396945763686128579246488342 | [
[
15.248441696166992,
0,
0.19850826263427734
],
[
3.812110424041748,
16.892818450927734,
-3.7628064155578613
],
[
0,
0,
30.499467849731445
]
] | [
[
8.515923500061035,
6.122922897338867,
12.757644653320312
],
[
4.703813552856445,
6.122922897338867,
16.520450592041016
],
[
2.797758102416992,
2.323486328125,
14.589420318603516
],
[
6.60986852645874,
2.323486328125,
18.451480865478516
],
[
6.732... | [
true,
true,
true
] | C2H3OP32S32Y32 | C2H3OP32S32Y32 | A32B32C32D3E2F | [
"C",
"H",
"O",
"P",
"S",
"Y"
] | [
0.0196078431372549,
0.029411764705882353,
0.00980392156862745,
0.3137254901960784,
0.3137254901960784,
0.3137254901960784
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 102 | 6 | 0 | [
0,
0,
0
] | [
"ocp10k_9050",
"ocp100k_9050",
"ocp_all_9050"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4908569005663269627629728 | 4908569005663269627629728608384361105967946322557041649438940132834503304318547449323753489429061303044367654394662506117923495152683855637559869072245714 | 2025-04-16T16:08:27 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -3.335226 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2201230674411732934367697 | 2201230674411732934367697630404742419575126964639709071403907167169274727145469455232196783320910241363042503046665006353644435462030063558299280670449386 | 288975697167102673995669104545251247919368901204802655700149081211427094861058802653821891589172447188937403725280517222301793664584610158762440444005406 | [
[
14.837766647338867,
0,
0
],
[
0,
8.317138671875,
4.283294200897217
],
[
0,
0,
34.266353607177734
]
] | [
[
3.709441661834717,
4.1585693359375,
18.917882919311523
],
[
0,
4.1585693359375,
16.776235580444336
],
[
3.709441661834717,
0,
14.634588241577148
],
[
0,
0,
16.776235580444336
],
[
3.709441661834717,
4.1585693359375,
23.2011775970459
],
... | [
true,
true,
true
] | C2H3Ca16OSi16Zn16 | C2Ca16H3OSi16Zn16 | A16B16C16D3E2F | [
"C",
"Ca",
"H",
"O",
"Si",
"Zn"
] | [
0.037037037037037035,
0.2962962962962963,
0.05555555555555555,
0.018518518518518517,
0.2962962962962963,
0.2962962962962963
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
6,
6,
1,
1,
1,
8
] | 54 | 6 | 0 | [
0,
0,
0
] | [
"ocp100k_35744",
"ocp_all_35744"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4908451248514215139574452 | 490845124851421513957445299122529028315269187086758460146047812347363957840592814435860797424270596225504209043705807309871958766115947349178994269759324 | 2025-04-16T17:26:05 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -1.48627 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1487049977169204612647571 | 1487049977169204612647571219194921061951161229400079910945117510625418713642239707184634990804285064065941697146113128992189640124733068498958881828320988 | 10809394157616707927969563364899228370598103084293941897596301830682521289430773121268445049108076465077629657681847324434748746438025913054478764527691199 | [
[
16.775896072387695,
0,
-3.741609573364258
],
[
3.0844838619232178,
9.69411849975586,
3.1731932163238525
],
[
0,
0,
42.625648498535156
]
] | [
[
8.70035457611084,
0.3657900094985962,
22.375741958618164
],
[
1.0835267305374146,
2.7893195152282715,
22.375741958618164
],
[
2.6257686614990234,
7.636378765106201,
18.634132385253906
],
[
10.242595672607422,
5.212849140167236,
18.634132385253906
],
... | [
true,
true,
true
] | C2HCl48Na16O2 | C2Cl48HNa16O2 | A48B16C2D2E | [
"C",
"Cl",
"H",
"Na",
"O"
] | [
0.028985507246376812,
0.6956521739130435,
0.014492753623188406,
0.2318840579710145,
0.028985507246376812
] | [
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
... | 69 | 5 | 0 | [
0,
0,
0
] | [
"ocp100k_21554",
"ocp_all_21554"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4908458184959072540228033 | 4908458184959072540228033901055675387249563076483303688353470626210158114853412921693641922721401191132626472181914389036299234136237501235321131148309158 | 2025-04-16T21:37:17 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -0.764018 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9381131744742382184075272 | 9381131744742382184075272242499444520042933849506696145403409245474509377918187389862102541737777720424901690075593772532410933298168991389055957156981271 | 11510194980920110210167613854128044478766572294934853343319777794879006950764740179632510329241995932091307173937992378419524910506929737304537453887141451 | [
[
10.400399208068848,
0,
0
],
[
-5.200199604034424,
19.71883773803711,
-3.0023367404937744
],
[
0,
0,
36.02804183959961
]
] | [
[
1.7333999872207642,
7.396668910980225,
18.950969696044922
],
[
1.7333999872207642,
17.256088256835938,
18.950969696044922
],
[
-3.466799736022949,
17.256088256835938,
15.94863224029541
],
[
6.933599948883057,
7.396668910980225,
21.953306198120117
],
... | [
true,
true,
true
] | CH3Au96Cd24In8O | Au96CCd24H3In8O | A96B24C8D3EF | [
"Au",
"C",
"Cd",
"H",
"In",
"O"
] | [
0.7218045112781954,
0.007518796992481203,
0.18045112781954886,
0.022556390977443608,
0.06015037593984962,
0.007518796992481203
] | [
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
49,
49,
49,
49,
49,
49,
49,
49,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
... | 133 | 6 | 0 | [
0,
0,
0
] | [
"ocp100k_80627",
"ocp_all_80627"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4908580371814715012895731 | 4908580371814715012895731941093965921034621673205185053875190823473292801487211340051918438425646131287941322809129269260019838862442545981718750872699738 | 2025-04-16T21:44:51 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -0.969529 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9519799697236626911344652 | 9519799697236626911344652913455628161978046367773049880992434845691056939358056380788630793193834228925166610885334949449675750189923216284377696442538089 | 11134884938625194326448687933899507713537172026051688179021310328762353130250704131611528263701078276738836754284999289604337793886751228277238544036735793 | [
[
16.522628784179688,
0,
-0.08538386970758438
],
[
-1.6659990549087524,
16.43842315673828,
-4.465146064758301
],
[
0,
0,
31.853710174560547
]
] | [
[
8.371538162231445,
4.453038215637207,
16.40663719177246
],
[
-0.722775936126709,
12.672249794006348,
16.492019653320312
],
[
4.419229507446289,
0.5586676597595215,
19.727386474609375
],
[
11.84754467010498,
8.777878761291504,
15.17685604095459
],
[
... | [
true,
true,
true
] | C2HAs32O2Se48 | As32C2HO2Se48 | A48B32C2D2E | [
"As",
"C",
"H",
"O",
"Se"
] | [
0.3764705882352941,
0.023529411764705882,
0.011764705882352941,
0.023529411764705882,
0.5647058823529412
] | [
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
... | 85 | 5 | 0 | [
0,
0,
0
] | [
"ocp100k_14132",
"ocp_all_14132"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4908526187880325318278855 | 4908526187880325318278855917655746159570673745522601775123241917130147597895668758610660193147224755842466751401323533782350524243257852161489238284937488 | 2025-04-16T18:03:02 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -3.845278 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1093964806599248203537317 | 10939648065992482035373176239514032141607197059876452762829078234012165121688747089838774582611124100348747286524960907793424028753662456702973753234251553 | 13019467325489203481341666113871067716401311134384994638124495457144992437676524394267459475078429986061707981353868644020104218712188571328864925565551206 | [
[
8.762856483459473,
0,
0
],
[
0,
10.82616901397705,
0
],
[
0,
0,
30.669998168945312
]
] | [
[
0,
0,
14.239642143249512
],
[
2.190714120864868,
5.413084506988525,
12.048927307128906
],
[
0,
0,
18.621070861816406
],
[
2.190714120864868,
5.413084506988525,
16.430356979370117
],
[
4.381428241729736,
0,
14.239642143249512
],
[
... | [
true,
true,
true
] | C2H5Ca8Ge16Zn16 | C2Ca8Ge16H5Zn16 | A16B16C8D5E2 | [
"C",
"Ca",
"Ge",
"H",
"Zn"
] | [
0.0425531914893617,
0.1702127659574468,
0.3404255319148936,
0.10638297872340426,
0.3404255319148936
] | [
20,
20,
20,
20,
20,
20,
20,
20,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
6,
6,
1,
1,
1,
1,
1
] | 47 | 5 | 0 | [
0,
0,
0
] | [
"ocp10k_4000",
"ocp100k_4000",
"ocp_all_4000"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4908946508241510939055682 | 4908946508241510939055682332622682025407628045923376459771705852869302082529944849316040046253331505131111492531449834970956435618546239695775718738360501 | 2025-04-16T16:50:51 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -3.335086 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8670348425614134209563204 | 8670348425614134209563204810512292723647958041063328020119277483530481319921184376966275454819871449706586701587864693391472178674750916524336661518533243 | 4874572790074941193294859020373026334058914766387438037084322635596529711083560376833173778166531556541191848731828712660887213643660390783534003943780166 | [
[
11.750055313110352,
0,
0
],
[
0,
9.448686599731445,
1.8184006214141846
],
[
0,
0,
29.094409942626953
]
] | [
[
0,
6.299124240875244,
14.24413776397705
],
[
0,
3.149562120437622,
12.425737380981445
],
[
0,
0,
14.24413776397705
],
[
8.812541007995605,
5.249270439147949,
12.425737380981445
],
[
8.812541007995605,
2.099708080291748,
14.24413776397705
... | [
true,
true,
true
] | C2H3OY24 | C2H3OY24 | A24B3C2D | [
"C",
"H",
"O",
"Y"
] | [
0.06666666666666667,
0.1,
0.03333333333333333,
0.8
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
6,
6,
1,
1,
1,
8
] | 30 | 4 | 0 | [
0,
0,
0
] | [
"ocp100k_88972",
"ocp_all_88972"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4908285009656763521248186 | 4908285009656763521248186123704111538339148403683810071242621896740406880006811832689240855253885731627815044400714978487735275127188292563120584093563769 | 2025-04-16T16:33:14 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -0.019996 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1122399096138702352852214 | 11223990961387023528522144026046848032643301811040357832610252037781852265859944746446785412407639008528035227084420618810228471587291650752877641958576554 | 11810984017115626992172254908268703471404208893109287582546469789927781891600778614109659394969028573373583733557970712669683342651299350335222286287820864 | [
[
9.784343719482422,
0,
-0.3222508728504181
],
[
-1.1287761926651,
14.40062427520752,
0.3222508728504181
],
[
0,
0,
34.594722747802734
]
] | [
[
0.006718897260725498,
6.946621894836426,
18.187753677368164
],
[
2.121204137802124,
0.7749255299568176,
21.290672302246094
],
[
3.510047435760498,
3.860773801803589,
19.658649444580078
],
[
0.4098532497882843,
1.8035415410995483,
13.130559921264648
],
... | [
true,
true,
true
] | Ir24N2Zn72 | Ir12NZn36 | A36B12C | [
"Ir",
"N",
"Zn"
] | [
0.24489795918367346,
0.02040816326530612,
0.7346938775510204
] | [
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
... | 98 | 3 | 0 | [
0,
0,
0
] | [
"ocp100k_24351",
"ocp_all_24351"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4909837789695605992985215 | 4909837789695605992985215377452444721792949423812407315576216638896117743487697430512780049664046882640184716594108944913514866662906497580200648661401258 | 2025-04-16T16:07:10 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -0.124894 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1974158139471086520880541 | 1974158139471086520880541691314409387477167126013442435812901382352317009172776788460655261803932701247133290038964344171911336674560705936333309862194835 | 3873172787025004315678098532076186446014903419326229519595292937231746631770237143085660794599647447001576832780373721856831929475355756911156822838517174 | [
[
10.520193099975586,
0,
0
],
[
0,
16.934158325195312,
3.2589805126190186
],
[
0,
0,
39.107765197753906
]
] | [
[
0,
3.9178214073181152,
22.783096313476562
],
[
0,
9.562541007995605,
26.042076110839844
],
[
0,
15.207261085510254,
22.783096313476562
],
[
0,
3.9178214073181152,
16.265134811401367
],
[
0,
9.562541007995605,
19.52411460876465
],
[
... | [
true,
true,
true
] | HIn60NSr12 | HIn60NSr12 | A60B12CD | [
"H",
"In",
"N",
"Sr"
] | [
0.013513513513513514,
0.8108108108108109,
0.013513513513513514,
0.16216216216216217
] | [
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
... | 74 | 4 | 0 | [
0,
0,
0
] | [
"ocp100k_29143",
"ocp_all_29143"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4909155016037368238898615 | 4909155016037368238898615118701576417810601173102882513666332660565972004450736653074956109610270907869625734092056456810589250580202415003261093850234778 | 2025-04-16T16:04:40 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -2.288785 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5853041196044523354404123 | 5853041196044523354404123387457415157843079281228723998167717510890863288673867015390605671904661137503430709306094797139995900317533529258904944971470918 | 3251276807426916858246344285093011526245037665293979954744150269465878283916257032604206067114050405430146928512158186834194798329447188320197752563356535 | [
[
14.791476249694824,
0,
0
],
[
0,
9.02271556854248,
-0.7975029349327087
],
[
0,
0,
34.292625427246094
]
] | [
[
0,
5.357237339019775,
13.45786190032959
],
[
3.697869062423706,
5.921157360076904,
19.8378849029541
],
[
0,
8.740756034851074,
17.445377349853516
],
[
3.697869062423706,
2.5376389026641846,
15.850370407104492
],
[
0,
4.229397773742676,
17... | [
true,
true,
true
] | C2Ga16Nb48O | C2Ga16Nb48O | A48B16C2D | [
"C",
"Ga",
"Nb",
"O"
] | [
0.029850746268656716,
0.23880597014925373,
0.7164179104477612,
0.014925373134328358
] | [
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
... | 67 | 4 | 0 | [
0,
0,
0
] | [
"ocp100k_99781",
"ocp_all_99781"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4909462323490707409812643 | 4909462323490707409812643084667757116114672338293505105114787625731065870324753110587938886692175650017990107177580743368767736976629941156041518875925989 | 2025-04-16T18:49:39 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -5.344871 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1031352283639756089516993 | 10313522836397560895169931761540500408835891966637109913215179837506779670870141793799797481646458675333542476672137300218040156126620629202115813930523311 | 8761382626697161301081417478802192496469066080642366675794805514301409040442704434062662807093637044909339821250994197163220425528723858164363736685832226 | [
[
8.886609077453613,
0,
0
],
[
0,
18.734556198120117,
6.013899326324463
],
[
0,
0,
37.47197341918945
]
] | [
[
0,
2.0025432109832764,
20.505849838256836
],
[
0,
14.492247581481934,
20.3515625
],
[
0,
8.247395515441895,
26.674034118652344
],
[
4.443304538726807,
14.552617073059082,
26.65652084350586
],
[
4.443304538726807,
8.307765007019043,
20.488... | [
true,
true,
true
] | CH4Hf30N2OSb54 | CH4Hf30N2OSb54 | A54B30C4D2EF | [
"C",
"H",
"Hf",
"N",
"O",
"Sb"
] | [
0.010869565217391304,
0.043478260869565216,
0.32608695652173914,
0.021739130434782608,
0.010869565217391304,
0.5869565217391305
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
... | 92 | 6 | 0 | [
0,
0,
0
] | [
"ocp100k_78901",
"ocp_all_78901"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4909757831253789410927505 | 4909757831253789410927505018266293689859125338314484223952976077600809136682955021855197569175822084812680537191216475229308223021242488469427410184171022 | 2025-04-16T21:37:22 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | 1.451577 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6336773809020796171595459 | 6336773809020796171595459373864847923199900885914758023109927215236983306076167226602006076737813570257218169045041430051409194518585885869072126584873599 | 11028328809370824279284959970864282782307598281333918327065248203847878121577655399889147993301019141490451461276668918933335877992741119640418607518219242 | [
[
18.307703018188477,
0,
3.150085210800171
],
[
22.12503433227539,
6.817753791809082,
0
],
[
0,
0,
34.65093994140625
]
] | [
[
28.176158905029297,
3.628106117248535,
15.487919807434082
],
[
19.022306442260742,
3.628106117248535,
15.487919807434082
],
[
21.410430908203125,
3.189647674560547,
15.487919807434082
],
[
12.256579399108887,
3.189647674560547,
15.487919807434082
],
... | [
true,
true,
true
] | HGe48N2OOs24 | Ge48HN2OOs24 | A48B24C2DE | [
"Ge",
"H",
"N",
"O",
"Os"
] | [
0.631578947368421,
0.013157894736842105,
0.02631578947368421,
0.013157894736842105,
0.3157894736842105
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
76,
76,
76,
76,
76,
... | 76 | 5 | 0 | [
0,
0,
0
] | [
"ocp10k_30714",
"ocp10k_55657",
"ocp100k_145657",
"ocp100k_120714",
"ocp_all_481042",
"ocp_all_505985"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4909353414963572292081706 | 4909353414963572292081706802061803490944758368458305924580924529502496142271091167225921116377416111859547990006859911675187174304749117265764550825896463 | 2025-04-16T20:09:34 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -0.493614 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8426665870397732184643242 | 8426665870397732184643242563834774955073566783055943067737488850354664094686505558021382433556122746604088894194741994670415041125089654068940274856338511 | 340659592351586103288035539118002036966464393275201514156091453131171844667491798045290449185131712485147778763641174910489735399042111788651706432694058 | [
[
11.735993385314941,
0,
0
],
[
0,
8.37373161315918,
4.524703502655029
],
[
0,
0,
39.88905334472656
]
] | [
[
0,
0.712770938873291,
22.449880599975586
],
[
0,
7.660960674285889,
19.969423294067383
],
[
1.9559988975524902,
6.928864002227783,
22.659141540527344
],
[
1.9559988975524902,
1.444867730140686,
19.760160446166992
],
[
1.9559988975524902,
4.89... | [
true,
true,
true
] | CH2Co12OSi24Zr24 | CCo12H2OSi24Zr24 | A24B24C12D2EF | [
"C",
"Co",
"H",
"O",
"Si",
"Zr"
] | [
0.015625,
0.1875,
0.03125,
0.015625,
0.375,
0.375
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 64 | 6 | 0 | [
0,
0,
0
] | [
"ocp100k_23880",
"ocp_all_23880"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4909344189350740098957463 | 4909344189350740098957463395926159019352923846570274471959607570092616548483786247173853829348885470843192066779008145372610205901487264040448696707409896 | 2025-04-16T20:11:35 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -1.553876 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9870090434602586617446125 | 9870090434602586617446125066011690193498509940869581394706627835132448741986589234262616266968264075242944836468428318725932805214713421242412425346268495 | 6534442427835087833388365068286172458425246750618095973711374195727172522918136469987907743499883745289801568288934743865768857137072784104468731979134588 | [
[
9.360604286193848,
0,
0.6433154344558716
],
[
2.339853525161743,
9.11043930053711,
0.022239409387111664
],
[
0,
0,
36.35516357421875
]
] | [
[
5.80206823348999,
2.8157386779785156,
19.28258514404297
],
[
1.4142476320266724,
3.9545435905456543,
14.419312477111816
],
[
6.044630527496338,
6.864103317260742,
15.467324256896973
],
[
10.432451248168945,
5.7252984046936035,
20.330596923828125
],
[... | [
true,
true,
true
] | CH4OPd8Sn24 | CH4OPd8Sn24 | A24B8C4DE | [
"C",
"H",
"O",
"Pd",
"Sn"
] | [
0.02631578947368421,
0.10526315789473684,
0.02631578947368421,
0.21052631578947367,
0.631578947368421
] | [
46,
46,
46,
46,
46,
46,
46,
46,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
6,
1,
1,
1,
1,
8
] | 38 | 5 | 0 | [
0,
0,
0
] | [
"ocp100k_93800",
"ocp_all_93800"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4912202560846807414625547 | 4912202560846807414625547229259208332662098732709580379539332657229322506802630672063536453908695612891532656557274258169729652528997002563019055346971948 | 2025-04-16T21:38:17 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -2.060381 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7055576752676669722358907 | 7055576752676669722358907167874351930554301363792568118987818619555867943377355185881969182263553614486809022406644501128977399453204320811255896446551999 | 1237373786596653110175630410603540831281461272457702072654772568557344479771038242205145374443816452421271717055087638390844091604898967695444557994962068 | [
[
11.947538375854492,
0,
0
],
[
0,
9.37851333618164,
-1.970404863357544
],
[
0,
0,
58.783103942871094
]
] | [
[
1.9912564754486084,
4.68925666809082,
36.1041374206543
],
[
0,
4.68925666809082,
26.30695152282715
],
[
5.973769187927246,
4.68925666809082,
36.1041374206543
],
[
3.982512950897217,
4.68925666809082,
26.30695152282715
],
[
9.956282615661621,
... | [
true,
true,
true
] | C2H5Cs6In30O2S48 | C2Cs6H5In30O2S48 | A48B30C6D5E2F2 | [
"C",
"Cs",
"H",
"In",
"O",
"S"
] | [
0.021505376344086023,
0.06451612903225806,
0.053763440860215055,
0.3225806451612903,
0.021505376344086023,
0.5161290322580645
] | [
55,
55,
55,
55,
55,
55,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
... | 93 | 6 | 0 | [
0,
0,
0
] | [
"ocp10k_23811",
"ocp10k_48754",
"ocp100k_113811",
"ocp100k_138754",
"ocp_all_499082",
"ocp_all_474139"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4912749227538508453544029 | 4912749227538508453544029591391422404258218230486178507206330416678585276857909194732216542557807112182789432063443353928582561849260300528303421326710989 | 2025-04-16T20:09:39 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | 1.371352 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8111097397743589239025151 | 8111097397743589239025151354630417131535209105053043185264670679931430051816872810883283978050605411738219285049404409185314870961930451429780409839382173 | 7359941850772080875212687258215038672535959661398578565660241827903502650465789495383153687254368583185213496723917487203283790926694842618535131981202720 | [
[
8.214449882507324,
0,
0
],
[
2.053612470626831,
12.124119758605957,
-0.12160962074995041
],
[
0,
0,
57.252044677734375
]
] | [
[
2.053612470626831,
7.558381080627441,
20.10027503967285
],
[
4.107224941253662,
3.51700758934021,
26.50214958190918
],
[
4.107224941253662,
11.599754333496094,
32.782413482666016
],
[
4.107224941253662,
4.565738677978516,
22.531904220581055
],
[
... | [
true,
true,
true
] | H2As24N2Te36 | As12HNTe18 | A18B12CD | [
"As",
"H",
"N",
"Te"
] | [
0.375,
0.03125,
0.03125,
0.5625
] | [
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
... | 64 | 4 | 0 | [
0,
0,
0
] | [
"ocp100k_77432",
"ocp_all_77432"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4912616359635272571354922 | 4912616359635272571354922719123797030613335363652538962758470687363510488315178996693874487273367698754295338739272347638213501311103017301231006154875923 | 2025-04-16T19:00:21 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -2.090566 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7229540966316600016672938 | 7229540966316600016672938435108791165729893357125482471219051899643014023962795691356044459155259113555441683112350844483783527537176036570316619344224189 | 1538079141417223819177502685910952536599771454856597903310360430563853617603690540151999059737113520043187747574172695765385598402510404332279305357432997 | [
[
9.155728340148926,
0,
-5.286062240600586
],
[
0,
8.14116096496582,
-2.643031120300293
],
[
0,
0,
37.002437591552734
]
] | [
[
1.5259548425674438,
2.035290241241455,
13.105029106140137
],
[
1.5259548425674438,
6.105870723724365,
10.46199893951416
],
[
1.5259548425674438,
2.035290241241455,
15.74806022644043
],
[
1.5259548425674438,
6.105870723724365,
13.105030059814453
],
[
... | [
true,
true,
true
] | C2H2Fe32O2Ru32 | CFe16HORu16 | A16B16CDE | [
"C",
"Fe",
"H",
"O",
"Ru"
] | [
0.02857142857142857,
0.45714285714285713,
0.02857142857142857,
0.02857142857142857,
0.45714285714285713
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
... | 70 | 5 | 0 | [
0,
0,
0
] | [
"ocp10k_27684",
"ocp10k_52627",
"ocp100k_142627",
"ocp100k_117684",
"ocp_all_502955",
"ocp_all_478012"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4912292973046489971987160 | 4912292973046489971987160332667437359707751559783932730510261444675720944797647859380330367791594549003490385039087471440335779221569121483808909702032564 | 2025-04-16T18:46:38 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -3.514131 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5982320330695880177001413 | 5982320330695880177001413913223587308937445740506047106846498505680653917757842217855773270098017442064778497006820116074232332625965665245859691057644175 | 3914467002070508888378807158769636693287428058855506509246046743948938350537109857215801955109306824310136747520714688893283430055497510747648468247236467 | [
[
13.992857933044434,
0,
0
],
[
6.996428966522217,
6.996428966522217,
4.851954936981201
],
[
0,
0,
38.81563949584961
]
] | [
[
5.019199848175049,
2.1056065559387207,
17.5906925201416
],
[
15.970087051391602,
4.890822410583496,
22.44264793395996
],
[
2.1056065559387207,
1.977229356765747,
20.011959075927734
],
[
18.88368034362793,
5.019199848175049,
20.011959075927734
],
[
... | [
true,
true,
true
] | C2H2O2P16W48 | CHOP8W24 | A24B8CDE | [
"C",
"H",
"O",
"P",
"W"
] | [
0.02857142857142857,
0.02857142857142857,
0.02857142857142857,
0.22857142857142856,
0.6857142857142857
] | [
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
... | 70 | 5 | 0 | [
0,
0,
0
] | [
"ocp100k_16933",
"ocp_all_16933"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4912302807976787623030308 | 4912302807976787623030308914318901466406037501566347583618255498348312673888963266609230057569239351243290895429545417506939598346971940368535736854379872 | 2025-04-16T16:52:27 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -3.225301 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1352484714421272891194708 | 1352484714421272891194708113409338201792744552882338829962595434361291816102737377798008732990009504755101741280700543102659853540795262828577496368066384 | 6396025195783973957520874699453673446110843399768990902503798871510870728998791037837688422414977840208914111982121252288822536465005453020314414501035565 | [
[
10.870443344116211,
0,
6.276052951812744
],
[
0,
22.240877151489258,
-6.276052951812744
],
[
0,
0,
37.65631866455078
]
] | [
[
0,
19.46076774597168,
11.375346183776855
],
[
0,
8.34032917022705,
17.651399612426758
],
[
0,
13.900547981262207,
17.651399612426758
],
[
0,
2.7801096439361572,
17.651399612426758
],
[
3.623481035232544,
12.026456832885742,
17.65139961242... | [
true,
true,
true
] | C2H3K48O2Sb16 | C2H3K48O2Sb16 | A48B16C3D2E2 | [
"C",
"H",
"K",
"O",
"Sb"
] | [
0.028169014084507043,
0.04225352112676056,
0.676056338028169,
0.028169014084507043,
0.22535211267605634
] | [
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
51,
51,
51,
51,
51,
... | 71 | 5 | 0 | [
0,
0,
0
] | [
"ocp100k_65366",
"ocp_all_65366"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4912458125768328329299362 | 4912458125768328329299362117906936131730512294335246844968418481200591099136754577811395002820387400352525113286615813360419381899227724803179764228177870 | 2025-04-16T18:10:37 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -0.341796 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9388346186741873235280971 | 9388346186741873235280971655321522615866600063255165170011938677194832143517489919792659153376427890720771486580059528844847388281252959691508170355709893 | 121424885424979568630180797755280111943732544201339165084226653443874027718079990503087303704059018198893143950941308413230136411896820969596758958223199 | [
[
10.977802276611328,
0,
0
],
[
0,
13.44500732421875,
0
],
[
0,
0,
38.028221130371094
]
] | [
[
2.744450569152832,
6.442399501800537,
24.559894561767578
],
[
2.744450569152832,
10.924068450927734,
21.3908748626709
],
[
2.744450569152832,
1.9607301950454712,
18.22185707092285
],
[
2.744450569152832,
6.442399501800537,
15.052838325500488
],
[
... | [
true,
true,
true
] | HAg16Ca32NPb16 | Ag16Ca32HNPb16 | A32B16C16DE | [
"Ag",
"Ca",
"H",
"N",
"Pb"
] | [
0.24242424242424243,
0.48484848484848486,
0.015151515151515152,
0.015151515151515152,
0.24242424242424243
] | [
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
82,
82,
82,
82,
82,
... | 66 | 5 | 0 | [
0,
0,
0
] | [
"ocp100k_49342",
"ocp_all_49342"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4912210877355947446520330 | 4912210877355947446520330649918437138168265727946532026761436787729284866177791632736818354191077622509739704466708166620147067307094285167146960197202700 | 2025-04-16T16:32:22 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -2.513819 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5031237873919373440165040 | 5031237873919373440165040338630474779752329840226245448085417204735540535484217491889203911202092641225068164256475169069886485314930772942740416699803573 | 8322281169046863123060181082769864553874331945762168197912342165565669328732091515409440687748158330104641864252702658731567273911406828398924407942622815 | [
[
9.910773277282715,
0,
0
],
[
-2.4776933193206787,
9.732399940490723,
-0.5193318724632263
],
[
0,
0,
41.969173431396484
]
] | [
[
2.758395112323342e-8,
5.463803768157959,
25.47899055480957
],
[
4.473684089845165e-9,
8.707937240600586,
18.311017990112305
],
[
2.4776933193206787,
2.219670295715332,
11.662376403808594
],
[
2.4776933193206787,
9.075695037841797,
15.90074348449707
],
... | [
true,
true,
true
] | CH3Ca54Fe12N48 | CCa54Fe12H3N48 | A54B48C12D3E | [
"C",
"Ca",
"Fe",
"H",
"N"
] | [
0.00847457627118644,
0.4576271186440678,
0.1016949152542373,
0.025423728813559324,
0.4067796610169492
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
... | 118 | 5 | 0 | [
0,
0,
0
] | [
"ocp100k_39256",
"ocp_all_39256"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4912903282979217858922838 | 4912903282979217858922838179841572841764898316992484917760653358405972126458786758973287397044877233978707191767628784178047151038574356429652125931009274 | 2025-04-16T18:55:31 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -2.7558 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1019869239699225421581715 | 10198692396992254215817159330995371052689350138636425683400845871349282068204099670682396805831690197766758864410592144467088598261516833343252385040402331 | 13369843235957177631359101313936081639787652978433310501015607237163015783449916469592964808596707760295249053748700949219692848888583790821947223454114028 | [
[
11.642122268676758,
0,
0
],
[
-3.880707263946533,
8.84058952331543,
-0.6896713376045227
],
[
0,
0,
31.499549865722656
]
] | [
[
3.880707311054721e-8,
1.227859616279602,
17.841455459594727
],
[
1.9403537511825562,
3.6835789680480957,
14.149930953979492
],
[
1.9403536319732666,
1.719003438949585,
10.803240776062012
],
[
-1.9403536319732666,
5.648154258728027,
17.496620178222656
]... | [
true,
true,
true
] | C2H5Cu18OPd54 | C2Cu18H5OPd54 | A54B18C5D2E | [
"C",
"Cu",
"H",
"O",
"Pd"
] | [
0.025,
0.225,
0.0625,
0.0125,
0.675
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
... | 80 | 5 | 0 | [
0,
0,
0
] | [
"ocp100k_93490",
"ocp_all_93490"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4912561532292904643793279 | 491256153229290464379327984268917218679355808602093237598160587200649146300701899190362502204095361524153918460386151526939963213687576246801813699975912 | 2025-04-16T17:18:32 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -2.857746 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5647828785149494414596856 | 5647828785149494414596856820095944870829789438366003296631767772556425272440462656916540174954120782272394558409980818450474612062080878707169276302277196 | 6830857328460873921284536818704600668872511289055490866986911639073991122717964255526350859715314990651189811332947232578171750191804809596690580219311958 | [
[
9.409847259521484,
0,
0.02965565025806427
],
[
3.168224573135376,
11.592303276062012,
1.694364309310913
],
[
0,
0,
35.142276763916016
]
] | [
[
3.066483497619629,
0.36241239309310913,
13.320547103881836
],
[
9.347617149353027,
3.260488271713257,
16.689960479736328
],
[
6.218903541564941,
6.15856409072876,
20.02971839904785
],
[
3.0901901721954346,
9.056639671325684,
23.369476318359375
],
[
... | [
true,
true,
true
] | H18N2Nb48Sn16 | H9NNb24Sn8 | A24B9C8D | [
"H",
"N",
"Nb",
"Sn"
] | [
0.21428571428571427,
0.023809523809523808,
0.5714285714285714,
0.19047619047619047
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
... | 84 | 4 | 0 | [
0,
0,
0
] | [
"ocp100k_77892",
"ocp_all_77892"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4912164265892551193452512 | 4912164265892551193452512435900339038755526033975821056855621024865650717810127604291428239062043947243654553206485991523555354647288161212520868101355577 | 2025-04-16T21:21:56 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -5.831143 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3931995949936785773205480 | 3931995949936785773205480164603230060447381583346300063965955817303298309471348215723409831491132960197743733547077677498077752422267332970045786985907990 | 3462932112514278864528966897158840938385582930794237951621154117997323611553811382149473033453235619549691975028780832500563304808426461140949452311227757 | [
[
10.947466850280762,
0,
0
],
[
0,
14.336376190185547,
-3.960780143737793
],
[
0,
0,
31.686241149902344
]
] | [
[
3.4523582458496094,
13.07328987121582,
15.044291496276855
],
[
3.4523582458496094,
5.905101776123047,
15.044291496276855
],
[
2.0213751792907715,
8.4312744140625,
17.024681091308594
],
[
2.0213751792907715,
1.2630865573883057,
17.024681091308594
],
[... | [
true,
true,
true
] | C2H5Ge32OZr32 | C2Ge32H5OZr32 | A32B32C5D2E | [
"C",
"Ge",
"H",
"O",
"Zr"
] | [
0.027777777777777776,
0.4444444444444444,
0.06944444444444445,
0.013888888888888888,
0.4444444444444444
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
... | 72 | 5 | 0 | [
0,
0,
0
] | [
"ocp10k_26333",
"ocp10k_51276",
"ocp100k_141276",
"ocp100k_116333",
"ocp_all_501604",
"ocp_all_476661"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4912948650396702319998758 | 4912948650396702319998758397699853959502119214883859326581057396916241863631407330633071834716846951915384706478375416429947161694687728995771067397151607 | 2025-04-16T18:49:16 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -0.299131 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5178748498756868402831269 | 5178748498756868402831269265850138867046848571376798378199991152050133863704859428500877528408334499089460968784627817610061554603351715231572605726300939 | 7886269228050993324251957528660094817870273408664399771740793632276871348394839264712634458657061528516093459542499491463861813836011386949623925149991825 | [
[
13.15811824798584,
0,
-3.906636953353882
],
[
-13.198860168457031,
7.053473472595215,
0
],
[
0,
0,
39.066368103027344
]
] | [
[
3.1844358444213867,
0.8706730008125305,
27.67356300354004
],
[
9.763495445251465,
0.8706730008125305,
27.67356300354004
],
[
0.1931057572364807,
5.659756660461426,
27.67356300354004
],
[
-6.385953426361084,
5.659756660461426,
27.67356300354004
],
[
... | [
true,
true,
true
] | CH2Al12OSe24Zn6 | Al12CH2OSe24Zn6 | A24B12C6D2EF | [
"Al",
"C",
"H",
"O",
"Se",
"Zn"
] | [
0.2608695652173913,
0.021739130434782608,
0.043478260869565216,
0.021739130434782608,
0.5217391304347826,
0.13043478260869565
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
30,
30,
30,
30,
30,
30,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
6,
1,
1,
8
] | 46 | 6 | 0 | [
0,
0,
0
] | [
"ocp100k_91841",
"ocp_all_91841"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4912693128074893587660293 | 4912693128074893587660293772275547052089376622738833670642720736767547554069954194131859060622023615067534339853748351229866075391073258041015361853363234 | 2025-04-16T20:16:40 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -1.042028 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2788318715369164562680902 | 278831871536916456268090294089502294747328930023645294497948048192340699668461877809184403126801758105541061049727104906841984850220299218435411198146163 | 8097940308206731786595754353334644414146117796694159620214884256181897613674285386570252304194676959677485098289527681099223718370622190388341601257227282 | [
[
11.957149505615234,
0,
0
],
[
2.9892873764038086,
11.247223854064941,
-1.7258659601211548
],
[
0,
0,
31.06558609008789
]
] | [
[
6.975004196166992,
7.029514789581299,
12.081061363220215
],
[
0.9964290857315063,
1.4059029817581177,
12.081061363220215
],
[
3.9857165813446045,
1.4059029817581177,
10.355195999145508
],
[
3.9857165813446045,
7.029514789581299,
10.355195999145508
],
... | [
true,
true,
true
] | C2H3In48 | C2H3In48 | A48B3C2 | [
"C",
"H",
"In"
] | [
0.03773584905660377,
0.05660377358490566,
0.9056603773584906
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
6,
6,
1,
1,
1
] | 53 | 3 | 0 | [
0,
0,
0
] | [
"ocp10k_34803",
"ocp10k_59746",
"ocp100k_124803",
"ocp100k_149746",
"ocp_all_485131",
"ocp_all_510074"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4913520541957865770439494 | 4913520541957865770439494063335359324648868870370629667581198725666837136380498967139786361731982604075852678980604671552597612267685876430591491101000024 | 2025-04-16T20:41:30 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -2.51716 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1231136872425378391120197 | 12311368724253783911201970894040102240101118434127964214395225071241088189412819772175989951820917042311733782195604882483777987248100687754110745317686053 | 5795766293738066175134039813818748375424270477503716555149866731856320504975355878796655905809510058933530449822435845363024096485981592673413668208460052 | [
[
8.731552124023438,
0,
-3.2062551975250244
],
[
-1.507994294166565,
8.618498802185059,
3.260294198989868
],
[
0,
0,
36.752349853515625
]
] | [
[
8.062792778015137,
3.310077428817749,
21.307180404663086
],
[
2.7444229125976562,
0.43724438548088074,
26.441513061523438
],
[
4.64961051940918,
6.182910442352295,
19.37910270690918
],
[
-1.2364284992218018,
8.181254386901855,
20.525615692138672
],
[... | [
true,
true,
true
] | C2H3OSr12Zn24 | C2H3OSr12Zn24 | A24B12C3D2E | [
"C",
"H",
"O",
"Sr",
"Zn"
] | [
0.047619047619047616,
0.07142857142857142,
0.023809523809523808,
0.2857142857142857,
0.5714285714285714
] | [
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
6,
6,
1,
1,
1,
8
] | 42 | 5 | 0 | [
0,
0,
0
] | [
"ocp10k_31511",
"ocp10k_56454",
"ocp100k_146454",
"ocp100k_121511",
"ocp_all_481839",
"ocp_all_506782"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4913477631671119312466937 | 4913477631671119312466937547299982503308711501072388924914360982909899499100296283689568555612423559738041387000786571591371682999564831463124223273729852 | 2025-04-16T21:51:46 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -0.848715 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2590101613472991977250206 | 259010161347299197725020692233529023869237889572996448555612978904688602188381358851795086538524901914268378338492276295911208611300699150927408493112692 | 11740774216463979350890412166196494315273640751592373672895948510135817464263726672980537706767634511955709355122626466567989398814006433441446891428861667 | [
[
12.779576301574707,
0,
0
],
[
0,
17.40369415283203,
-1.9025845527648926
],
[
0,
0,
35.739227294921875
]
] | [
[
2.3265466690063477,
4.596787929534912,
16.206035614013672
],
[
2.3265466690063477,
16.199251174926758,
18.908672332763672
],
[
2.3265466690063477,
10.398019790649414,
11.600815773010254
],
[
4.063241481781006,
7.005674839019775,
20.250314712524414
],
... | [
true,
true,
true
] | HRu24Y72 | HRu24Y72 | A72B24C | [
"H",
"Ru",
"Y"
] | [
0.010309278350515464,
0.24742268041237114,
0.7422680412371134
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
... | 97 | 3 | 0 | [
0,
0,
0
] | [
"ocp100k_31205",
"ocp_all_31205"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4913108692158424970848562 | 4913108692158424970848562246687523745194753393965649002302226254839465617527333294741307734416294588014027344918553268593496063519544889911803625289434445 | 2025-04-16T17:45:47 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -1.672314 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6127760432766722943497149 | 6127760432766722943497149039987106563354188937687036394546364491247161724645843802626646047639087859183655281143039335421321514462955813331856091988130060 | 10166993958020257258446806734334330207869801977913950026156186805217649825843854977812652516162239487728148986041937205670724896067828846665064491041099390 | [
[
10.553800582885742,
0,
-1.9360275268554688
],
[
2.6911702156066895,
10.015707969665527,
3.6693367958068848
],
[
0,
0,
33.00284194946289
]
] | [
[
1.7306259870529175,
2.2513136863708496,
15.334488868713379
],
[
2.40341854095459,
4.7552409172058105,
13.5015869140625
],
[
4.891859531402588,
2.756540536880493,
11.659415245056152
],
[
4.219066619873047,
0.2526133954524994,
13.492318153381348
],
[
... | [
true,
true,
true
] | CH4Hf32Ir32O | CH4Hf32Ir32O | A32B32C4DE | [
"C",
"H",
"Hf",
"Ir",
"O"
] | [
0.014285714285714285,
0.05714285714285714,
0.45714285714285713,
0.45714285714285713,
0.014285714285714285
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
... | 70 | 5 | 0 | [
0,
0,
0
] | [
"ocp100k_59226",
"ocp_all_59226"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4913701038558714202472676 | 4913701038558714202472676637309545663419881608111385995401219853344671182227720759422686783828906351830045107312383349633087520860199601424719569853200585 | 2025-04-16T17:21:42 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -2.757427 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1290333224568606297044452 | 12903332245686062970444528256027303657984388934964525760704075842943969395697923138851801400642626114100965713308751509430303971443324184394174480462871392 | 7012754576047872921061480901941338251543527402831380110432516245753494742701045831870795838277774288386264958541981102866597731736007225556357974619736821 | [
[
7.960914611816406,
0,
-1.6352379322052002
],
[
-2.0153486728668213,
12.801363945007324,
6.345282077789307
],
[
0,
0,
32.313419342041016
]
] | [
[
3.9905052185058594,
0.6400681734085083,
20.59678077697754
],
[
6.973336219787598,
1.920204520225525,
18.961544036865234
],
[
-2.9562075454236947e-8,
5.760613441467285,
17.326305389404297
],
[
1.9952526092529297,
3.200340986251831,
18.961544036865234
],... | [
true,
true,
true
] | C2H5As20Ni20O2Rh20 | As20C2H5Ni20O2Rh20 | A20B20C20D5E2F2 | [
"As",
"C",
"H",
"Ni",
"O",
"Rh"
] | [
0.2898550724637681,
0.028985507246376812,
0.07246376811594203,
0.2898550724637681,
0.028985507246376812,
0.2898550724637681
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
... | 69 | 6 | 0 | [
0,
0,
0
] | [
"ocp100k_23544",
"ocp_all_23544"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4913168980845491832283448 | 4913168980845491832283448920288004640943412258197751016246018131874324688845627114284415178481767114835268446165184882441483797592622618471470077508323786 | 2025-04-16T16:09:58 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -0.353231 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9806129854248116657602241 | 9806129854248116657602241204894647400172181368582984853649588454831700649715540219573519799874129770578388760136846631713619423841627201834990970772687308 | 10207364132126598046717962247161577342851689372729142208872819013236763975177808385067408882257530534553434417233093004866395417679113368685434965908477724 | [
[
11.146735191345215,
0,
-0.7198110222816467
],
[
-2.0133352279663086,
7.946203231811523,
0.48859038949012756
],
[
0,
0,
31.66637420654297
]
] | [
[
-0.9629065990447998,
7.457726955413818,
18.87713050842285
],
[
1.3368116617202759,
6.960928440093994,
20.268657684326172
],
[
0.8490950465202332,
0.3061440885066986,
15.270760536193848
],
[
1.135478138923645,
7.75554895401001,
17.15087890625
],
[
... | [
true,
true,
true
] | C2H4Cr12K6O2S24 | CCr6H2K3OS12 | A12B6C3D2EF | [
"C",
"Cr",
"H",
"K",
"O",
"S"
] | [
0.04,
0.24,
0.08,
0.12,
0.04,
0.48
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
19,
19,
19,
19,
19,
19,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
6,
6,
1,
1,
1,
1,
8,
8
] | 50 | 6 | 0 | [
0,
0,
0
] | [
"ocp10k_8863",
"ocp100k_8863",
"ocp_all_8863"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4913010014353713010559399 | 4913010014353713010559399130330869167175256675377687484496812631902593888522185987744020119488984039643403706225456580633692958759137028224793257480818339 | 2025-04-16T15:45:08 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | 2.615954 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4612533505723341435967858 | 4612533505723341435967858090019726542434605298053726112432863555269745868461592610940130587027977193423505012046248682279856561192076084563735092049290756 | 5932819298196844535044522674474833882493524036838536943934968517772293761238871054832815584232402278832420708896492669210498984218572613442161262264412022 | [
[
20.95111083984375,
0,
6.906343936920166
],
[
-8.119035720825195,
10.2975492477417,
0
],
[
0,
0,
41.43806457519531
]
] | [
[
16.820112228393555,
3.6753084659576416,
20.59926414489746
],
[
6.34455680847168,
3.6753084659576416,
20.59926414489746
],
[
11.071775436401367,
1.4734660387039185,
17.14609146118164
],
[
0.5962196588516235,
1.4734660387039185,
17.14609146118164
],
[
... | [
true,
true,
true
] | CH4Cl64N2OSi16 | CCl64H4N2OSi16 | A64B16C4D2EF | [
"C",
"Cl",
"H",
"N",
"O",
"Si"
] | [
0.011363636363636364,
0.7272727272727273,
0.045454545454545456,
0.022727272727272728,
0.011363636363636364,
0.18181818181818182
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
... | 88 | 6 | 0 | [
0,
0,
0
] | [
"ocp100k_80589",
"ocp_all_80589"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4913941538130632811004914 | 4913941538130632811004914468558117557547386439655398245822400629717397891893480501194405568813976737162820937287279160240755857445537708338339324438006650 | 2025-04-16T17:31:20 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -2.33232 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1100976247230927422639345 | 11009762472309274226393450952222586751785547871769834002075367385588874770570399298871431965446642445389312189596525020491209677229776947511534443594817955 | 6021326974532766656673532567851612592159697420288609882871361666796018702523450907120764245776802568440644661425972801612893366581545691636718259048363758 | [
[
10.163595199584961,
0,
0.9958857893943787
],
[
-1.5979187488555908,
9.702953338623047,
5.953261375427246
],
[
0,
0,
36.22406768798828
]
] | [
[
1.4512609243392944,
6.299914360046387,
17.923828125
],
[
2.25022029876709,
1.4484375715255737,
19.47520637512207
],
[
0.1466577649116516,
2.884397268295288,
16.473913192749023
],
[
-0.6523016095161438,
7.735873699188232,
23.978551864624023
],
[
-... | [
true,
true,
true
] | H2Al44Cr16N2O | Al44Cr16H2N2O | A44B16C2D2E | [
"Al",
"Cr",
"H",
"N",
"O"
] | [
0.676923076923077,
0.24615384615384617,
0.03076923076923077,
0.03076923076923077,
0.015384615384615385
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
24,
24,
24,
24,
24,
24,
24,
24,
24,
... | 65 | 5 | 0 | [
0,
0,
0
] | [
"ocp100k_15372",
"ocp_all_15372"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4915910519308668640408611 | 4915910519308668640408611999717568662124635036001564651013580103256693713212190164425901605468702654372556199827607406512124145410764302455339622350278049 | 2025-04-16T17:41:23 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -1.878224 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1167427464289554161280361 | 11674274642895541612803612488076003090985793669794839486369870035224869728791419771573010080892209306220790673116645236608924008992621795237144010924263190 | 6276942439813376758990770726125696224246365308790924855708277300486470302644836503263649167898727353637664689924123752944384849017629753595743391697349467 | [
[
11.750709533691406,
0,
0
],
[
0,
8.309006690979004,
2.7696688175201416
],
[
0,
0,
33.236026763916016
]
] | [
[
0,
0,
18.488130569458008
],
[
0,
2.7696688175201416,
21.25779914855957
],
[
0,
5.539337635040283,
18.488130569458008
],
[
0,
0,
12.948793411254883
],
[
0,
2.7696688175201416,
15.718461990356445
],
[
0,
5.539337635040283,
1... | [
true,
true,
true
] | C2H3Ca18Cd18O | C2Ca18Cd18H3O | A18B18C3D2E | [
"C",
"Ca",
"Cd",
"H",
"O"
] | [
0.047619047619047616,
0.42857142857142855,
0.42857142857142855,
0.07142857142857142,
0.023809523809523808
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
6,
6,
1,
1,
1,
8
] | 42 | 5 | 0 | [
0,
0,
0
] | [
"ocp100k_70339",
"ocp_all_70339"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4915818407346040285362507 | 4915818407346040285362507230444955062265107907529249397259109057687855848626195632095992038432901809169325076770157225971189641777504079560839542427378900 | 2025-04-16T21:43:16 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -1.187812 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1245319091158489613582292 | 12453190911584896135822921547607457625975733671753653426463170603202220041967813885746441824668223481797976505233733848510821300066518190409716299210426961 | 9873389611770813605928257308655094086257025660242468154736460854369506648347817702344266297669170820882489646073930222285076624871553468261667580696709391 | [
[
8.856648445129395,
0,
0
],
[
4.428324222564697,
7.670082092285156,
0
],
[
0,
0,
32.541404724121094
]
] | [
[
4.428324222564697,
2.5566940307617188,
14.914810180664062
],
[
0,
0,
13.106954574584961
],
[
2.2141621112823486,
1.278347134590149,
11.299098014831543
],
[
4.428324222564697,
2.5566940307617188,
20.338376998901367
],
[
0,
0,
18.5305213928... | [
true,
true,
true
] | HIr24OTi24 | HIr24OTi24 | A24B24CD | [
"H",
"Ir",
"O",
"Ti"
] | [
0.02,
0.48,
0.02,
0.48
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
8,
1
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"ocp100k_94154",
"ocp_all_94154"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4915680476242155368307566 | 4915680476242155368307566007958180950792054182859862950477662554693457467789437292971392634367698384258188901236942799243871907272741043723829372076116370 | 2025-04-16T16:02:31 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -2.660872 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1781666322918757812231766 | 1781666322918757812231766887361126254592814304712805706124656082619505922583509785774791839652262150861212849495254583671670676786464768071721667671538992 | 9327043761044448305191385921657522061876256353729929675954737595988095360999603846690191507728413688688369695009412583747369074487628151917770083579302925 | [
[
13.283659934997559,
0,
0
],
[
3.3209149837493896,
12.372736930847168,
-1.9173310995101929
],
[
0,
0,
30.677297592163086
]
] | [
[
7.748801231384277,
7.732960224151611,
13.421318054199219
],
[
1.1069716215133667,
1.546592116355896,
13.421318054199219
],
[
4.427886486053467,
1.546592116355896,
11.503986358642578
],
[
4.427886486053467,
7.732960224151611,
11.503986358642578
],
[
... | [
true,
true,
true
] | CH3Na32O | CH3Na32O | A32B3CD | [
"C",
"H",
"Na",
"O"
] | [
0.02702702702702703,
0.08108108108108109,
0.8648648648648649,
0.02702702702702703
] | [
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
6,
1,
1,
1,
8
] | 37 | 4 | 0 | [
0,
0,
0
] | [
"ocp10k_20895",
"ocp10k_45838",
"ocp100k_135838",
"ocp100k_110895",
"ocp_all_496166",
"ocp_all_471223"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4915713898234626379937427 | 4915713898234626379937427992819259384779396643463496849349586837212894989545677402418807162436395256467703273947266446312740193139744252492993488817192459 | 2025-04-16T17:07:04 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -0.695031 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1337984745539080610962049 | 13379847455390806109620493536234261006500091496458539117295255997808822913397438363158535333709047032857036801296029749861986760069562899592228591958942794 | 3462508187257918852498268965621716995189161840536350356237400706615558046089386039551743528411904418301424038940794270751502373239687509834011064201871801 | [
[
11.68091869354248,
0,
-4.179986476898193
],
[
4.870710372924805,
9.490254402160645,
2.625581741333008
],
[
0,
0,
38.44944381713867
]
] | [
[
8.681464195251465,
2.288797616958618,
13.149042129516602
],
[
9.899141311645508,
4.661361217498779,
16.55182647705078
],
[
10.666430473327637,
1.270047664642334,
15.895430564880371
],
[
11.88410758972168,
3.642611265182495,
13.805438041687012
],
[
... | [
true,
true,
true
] | Hf32NPt32 | Hf32NPt32 | A32B32C | [
"Hf",
"N",
"Pt"
] | [
0.49230769230769234,
0.015384615384615385,
0.49230769230769234
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
... | 65 | 3 | 0 | [
0,
0,
0
] | [
"ocp100k_16815",
"ocp_all_16815"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4915811118637922593800089 | 4915811118637922593800089625280700991620461016765968695497817769600226843085654705056719864355971668415884165393301048072456376403099932223147340345357862 | 2025-04-16T21:57:13 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -3.229979 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7308891010768504971138234 | 7308891010768504971138234265962377272490016707326539164417809629052953418012010970347537067164868299304007662792657630414936231497385593736816945496588600 | 7415580998098699345299641954159563390055329887743753507832535213539706210483557545029948304345890322270637795234789884098640432615711653785305895741569149 | [
[
15.192473411560059,
0,
0
],
[
-7.596236705780029,
13.157068252563477,
0
],
[
0,
0,
37.21380615234375
]
] | [
[
7.570997695438564e-8,
0.6641467809677124,
14.809369087219238
],
[
-7.788142397657793e-8,
5.049836158752441,
17.910520553588867
],
[
3.7981183528900146,
2.8569915294647217,
21.01167106628418
],
[
-3.7981183528900146,
7.242680549621582,
14.809369087219238
... | [
true,
true,
true
] | C2H52Na36ORb12 | C2H52Na36ORb12 | A52B36C12D2E | [
"C",
"H",
"Na",
"O",
"Rb"
] | [
0.019417475728155338,
0.5048543689320388,
0.34951456310679613,
0.009708737864077669,
0.11650485436893204
] | [
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
1,
1,
1,
1,
1,
1,
... | 103 | 5 | 0 | [
0,
0,
0
] | [
"ocp100k_59233",
"ocp_all_59233"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4915387493617666971066192 | 4915387493617666971066192711970887180985409564896480430368475456441677282797594823150526399299685997592909944186841943732351176099179466737402485934804067 | 2025-04-16T17:49:49 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -0.311983 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8878362784581043969700248 | 8878362784581043969700248160342689366997221481250846608480874297142425724227993501148040029432714377734364098265284640333573527898453874487713968120401709 | 2071610202085028698766280650726019716322776052668996695594330058553261869011973857541680280925136547295879202995970768415802405078820986614685714071849548 | [
[
8.871708869934082,
0,
0
],
[
0,
13.176450729370117,
-1.8634315729141235
],
[
0,
0,
31.678335189819336
]
] | [
[
2.2179272174835205,
3.1637299060821533,
16.457199096679688
],
[
2.2179272174835205,
10.191169738769531,
13.351480484008789
],
[
2.2179272174835205,
9.312740325927734,
17.699487686157227
],
[
2.2179272174835205,
4.0421600341796875,
12.10919189453125
],
... | [
true,
true,
true
] | HAl20Rh40Sc20 | Al20HRh40Sc20 | A40B20C20D | [
"Al",
"H",
"Rh",
"Sc"
] | [
0.24691358024691357,
0.012345679012345678,
0.49382716049382713,
0.24691358024691357
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
... | 81 | 4 | 0 | [
0,
0,
0
] | [
"ocp100k_25582",
"ocp_all_25582"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4915228004234446259367881 | 4915228004234446259367881712959480635246871104367704745339365961764038284457721666128399534494752747755074953700492121165684439848435260444730030499643941 | 2025-04-16T16:56:18 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -1.178822 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8490978110050223354346326 | 8490978110050223354346326426921090887047203342978588640735016107217813142641414895321390382926750416956723231734379114089786704024783521855402387974220347 | 2111258302853379515819215833459600715215522382576175979534083663232001922012842019186717890142427198092303139092495986454753291935166979588237708600246551 | [
[
11.539072036743164,
0,
0
],
[
-5.769536018371582,
9.99312973022461,
0
],
[
0,
0,
42.39725875854492
]
] | [
[
1.442384123802185,
0.832760751247406,
26.302003860473633
],
[
-1.4423840045928955,
2.4982824325561523,
21.591196060180664
],
[
1.4423840045928955,
4.163804054260254,
16.880390167236328
],
[
2.884768009185791,
1.6655216217041016,
23.94659996032715
],
... | [
true,
true,
true
] | CH3Ag48Na24O | Ag48CH3Na24O | A48B24C3DE | [
"Ag",
"C",
"H",
"Na",
"O"
] | [
0.6233766233766234,
0.012987012987012988,
0.03896103896103896,
0.3116883116883117,
0.012987012987012988
] | [
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
11,
11,
11,
11,
11,
... | 77 | 5 | 0 | [
0,
0,
0
] | [
"ocp100k_34510",
"ocp_all_34510"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4915672622265187100390984 | 4915672622265187100390984519789617631920604188426803159636495954715633881063557055672066271788574215219252310491045650460695402275999815687508428630635649 | 2025-04-16T17:29:10 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -1.395215 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3610097994776332724264228 | 3610097994776332724264228710587140765168346285432624712563601783251313414381976163300824795678152695712267491150332459947489559922551605550426820407298578 | 6352597782269697896462771671296070937256814326581838673538930796821548097092131474303620806237917728975008631582861290015985589299818786893164235495701483 | [
[
15.698312759399414,
0,
-1.2221726179122925
],
[
-2.885773181915283,
19.981014251708984,
-1.0779564380645752
],
[
0,
0,
39.24907302856445
]
] | [
[
6.3845930099487305,
17.582233428955078,
14.33679485321045
],
[
1.9406124353408813,
7.591726303100586,
20.240222930908203
],
[
4.3566412925720215,
2.3987810611724854,
17.594709396362305
],
[
12.725199699401855,
12.389288902282715,
21.198007583618164
],
... | [
true,
true,
true
] | C2HCd8K44O2Sb20 | C2Cd8HK44O2Sb20 | A44B20C8D2E2F | [
"C",
"Cd",
"H",
"K",
"O",
"Sb"
] | [
0.025974025974025976,
0.1038961038961039,
0.012987012987012988,
0.5714285714285714,
0.025974025974025976,
0.2597402597402597
] | [
48,
48,
48,
48,
48,
48,
48,
48,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
51,
... | 77 | 6 | 0 | [
0,
0,
0
] | [
"ocp100k_65308",
"ocp_all_65308"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4923390468750935573795798 | 4923390468750935573795798446516569409842110246196518457245226238760603590532555937241617000071946171227823652467242666424633152829687076897029516052066599 | 2025-04-16T16:04:40 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -3.19055 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8509138303624437245029998 | 8509138303624437245029998041933559393504344590064576054436873374532257725703540609949217062238445092766601733328077723136800624906828564338657942928975203 | 13299299671557755587862542680064046628862449017586653278599578946883061467139763709401884803957936770208835847194187082307669298078258408120433043942101659 | [
[
8.323600769042969,
0,
0
],
[
0,
8.323600769042969,
0
],
[
0,
0,
29.13260269165039
]
] | [
[
0,
3.2384653091430664,
18.610986709594727
],
[
2.080900192260742,
3.2384653091430664,
16.530086517333984
],
[
2.080900192260742,
1.1575651168823242,
18.610986709594727
],
[
0,
3.2384653091430664,
14.449186325073242
],
[
2.080900192260742,
3.2... | [
true,
true,
true
] | Hg8NTi24 | Hg8NTi24 | A24B8C | [
"Hg",
"N",
"Ti"
] | [
0.24242424242424243,
0.030303030303030304,
0.7272727272727273
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
80,
80,
80,
80,
80,
80,
80,
80,
7
] | 33 | 3 | 0 | [
0,
0,
0
] | [
"ocp100k_80258",
"ocp_all_80258"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4923754592994803466851415 | 4923754592994803466851415415738209603324535195450391733014471096208287800556145518904083190500188177119017376293876944017425899038878850943255726270184927 | 2025-04-16T17:35:49 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -3.091579 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3103166498148089415287965 | 3103166498148089415287965670953833767617121889661351093746727147883135053225740609657005192435851487455920989620175758138976357276452804930800069171918389 | 9596794126865874951761487458033795526389520312111758995607322413995724162393164806005408659946536118122988778661096305168508042793587866841785167397875573 | [
[
14.133845329284668,
0,
0
],
[
-3.533461332321167,
11.247533798217773,
-2.0400447845458984
],
[
0,
0,
28.560626983642578
]
] | [
[
2.3556408882141113,
10.932037353515625,
12.737224578857422
],
[
-1.1778204441070557,
5.3082709312438965,
14.77726936340332
],
[
2.3556408882141113,
5.3082709312438965,
16.81731414794922
],
[
-1.1778204441070557,
10.932037353515625,
14.77726936340332
],... | [
true,
true,
true
] | C2H5Ir32OSb32 | C2H5Ir32OSb32 | A32B32C5D2E | [
"C",
"H",
"Ir",
"O",
"Sb"
] | [
0.027777777777777776,
0.06944444444444445,
0.4444444444444444,
0.013888888888888888,
0.4444444444444444
] | [
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
... | 72 | 5 | 0 | [
0,
0,
0
] | [
"ocp100k_75753",
"ocp_all_75753"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4923634503965265579911895 | 4923634503965265579911895997935128032779657028799051807860263129485679811746353191739216788561816909683881631543564577030667246663710588813797948690657098 | 2025-04-16T15:45:08 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -0.259952 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5807409825208916303227083 | 5807409825208916303227083946345378748188776523066039230062629824468190975207300261559861818743543401210257603489168565046953813344993025115580439923067437 | 5780634346024572948165125926634964350221974376326909113172416162925667461528727929721176173620680174042009012151943129761891585810085167184368323052477074 | [
[
14.708029747009277,
0,
0
],
[
-7.354014873504639,
12.737527847290039,
0
],
[
0,
0,
54.04075241088867
]
] | [
[
3.6770074367523193,
4.169421672821045,
25.57328224182129
],
[
-2.470001536636346e-9,
6.2923431396484375,
19.568754196166992
],
[
-7.434348248125389e-8,
2.0465006828308105,
31.577810287475586
],
[
-1.9046859741210938,
5.345513343811035,
31.577810287475586... | [
true,
true,
true
] | C2H4Cl72K24OSn12 | C2Cl72H4K24OSn12 | A72B24C12D4E2F | [
"C",
"Cl",
"H",
"K",
"O",
"Sn"
] | [
0.017391304347826087,
0.6260869565217392,
0.034782608695652174,
0.20869565217391303,
0.008695652173913044,
0.10434782608695652
] | [
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
... | 115 | 6 | 0 | [
0,
0,
0
] | [
"ocp10k_18248",
"ocp10k_43191",
"ocp100k_133191",
"ocp100k_108248",
"ocp_all_493519",
"ocp_all_468576"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4923587058785655290666685 | 4923587058785655290666685384110566283054059586993752926568155117399240689280663171134535850724577404943845234766904273399828140623346044696442071727044161 | 2025-04-16T15:42:26 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -3.763808 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5366578910742568328542795 | 5366578910742568328542795817830650704797035311045485985533303145391534018491082282211481229048600677857077999860137826548769821547299154821811319791745877 | 420753413342113618756252679349058836137147325990968482080224440461804506990454599463434003564755160647300544939881379297492693187952510054286947146482639 | [
[
8.01811408996582,
0,
0
],
[
0,
8.087874412536621,
0
],
[
0,
0,
52.01549530029297
]
] | [
[
2.004528522491455,
4.0407023429870605,
19.145065307617188
],
[
0,
2.0187339782714844,
27.72747802734375
],
[
0,
2.0187339782714844,
23.742460250854492
],
[
2.004528522491455,
4.0407023429870605,
32.32487106323242
],
[
2.004528522491455,
8.084... | [
true,
true,
true
] | C2H5Al44OSi4Zr16 | Al44C2H5OSi4Zr16 | A44B16C5D4E2F | [
"Al",
"C",
"H",
"O",
"Si",
"Zr"
] | [
0.6111111111111112,
0.027777777777777776,
0.06944444444444445,
0.013888888888888888,
0.05555555555555555,
0.2222222222222222
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
... | 72 | 6 | 0 | [
0,
0,
0
] | [
"ocp10k_4148",
"ocp100k_4148",
"ocp_all_4148"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4922956113622949549094607 | 4922956113622949549094607386100411699483077414504014551022743691457249782088436935098806837485740750896686385408360976465560251123733701440856427962175540 | 2025-04-16T20:03:29 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -0.435733 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6187026435221723503075144 | 6187026435221723503075144082180096648665529361150320127346421783318690345220207165924359753110670070097267668924042740108566262454918853279115585207590810 | 3923706845918320116291624422840280486158320829651540545554046586275373230907169336513717369787411197916564204464457078198760228479673352889077791228121806 | [
[
13.471522331237793,
0,
5.585963726043701
],
[
1.2237061262130737,
14.04084300994873,
9.447021484375
],
[
0,
0,
58.43273162841797
]
] | [
[
3.9136736392974854,
6.308210849761963,
36.20703125
],
[
0.9746280312538147,
3.500041961669922,
37.095947265625
],
[
11.507104873657227,
0.6918733716011047,
43.570831298828125
],
[
6.852719306945801,
9.116379737854004,
35.318111419677734
],
[
9.79... | [
true,
true,
true
] | CH3Bi40OPb20S80 | Bi40CH3OPb20S80 | A80B40C20D3EF | [
"Bi",
"C",
"H",
"O",
"Pb",
"S"
] | [
0.27586206896551724,
0.006896551724137931,
0.020689655172413793,
0.006896551724137931,
0.13793103448275862,
0.5517241379310345
] | [
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
... | 145 | 6 | 0 | [
0,
0,
0
] | [
"ocp100k_81439",
"ocp_all_81439"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4922133557302303225527568 | 4922133557302303225527568050563810954300727610661699915406774770041914621970032190739484317617513913339348769186115950753147326693202291972490195539056094 | 2025-04-16T22:03:29 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -1.542487 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5670913336115109905350967 | 5670913336115109905350967568942713625048125171084891702735293170480107832883191478436403166201842612998455333796800841948466066813827348332979726967159349 | 1815683792036224774845904440496314100223501455164583888730360760932193388883608937425557146968637439633874197278810411908227872080757846685092354629758524 | [
[
8.501834869384766,
0,
0
],
[
-4.250917434692383,
7.362804889678955,
0
],
[
0,
0,
31.237735748291016
]
] | [
[
0,
0,
15.185009956359863
],
[
2.1254587173461914,
1.227134108543396,
11.714150428771973
],
[
4.250917484682759e-8,
2.454268217086792,
18.65587043762207
],
[
-2.1254587173461914,
3.6814024448394775,
15.185009956359863
],
[
-4.250917484682759e-8,
... | [
true,
true,
true
] | C2H3Al12Cu24Zn12 | Al12C2Cu24H3Zn12 | A24B12C12D3E2 | [
"Al",
"C",
"Cu",
"H",
"Zn"
] | [
0.22641509433962265,
0.03773584905660377,
0.4528301886792453,
0.05660377358490566,
0.22641509433962265
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
6,
6,
1,
1,
1
] | 53 | 5 | 0 | [
0,
0,
0
] | [
"ocp10k_24492",
"ocp10k_49435",
"ocp100k_114492",
"ocp100k_139435",
"ocp_all_499763",
"ocp_all_474820"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4922607390325032881797642 | 4922607390325032881797642876975753019307746841752337572154852413550689221434882186434461435136412549104457672494598792757240216598217127851979670550950105 | 2025-04-16T18:14:17 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -3.118328 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6982704765671879437372565 | 6982704765671879437372565701262086035690351028410377834163563227554704996976940803559423467703295799063725968264609435744867056100395131737069223418539475 | 6404717129849992724981953229149916822122467589550066509555653522112580747129902421242303729884979976914596918151344027503610654721571564602867484666838510 | [
[
8.827949523925781,
0,
0.6795758605003357
],
[
1.863678216934204,
8.910983085632324,
0.5096818804740906
],
[
0,
0,
32.95943069458008
]
] | [
[
3.16334867477417,
4.455491542816162,
14.068164825439453
],
[
8.754383087158203,
4.455491542816162,
15.597209930419922
],
[
6.40026330947876,
4.455491542816162,
13.218694686889648
],
[
2.2805535793304443,
4.455491542816162,
17.29615020751953
],
[
... | [
true,
true,
true
] | C2H2Ag9N27Zr18 | Ag9C2H2N27Zr18 | A27B18C9D2E2 | [
"Ag",
"C",
"H",
"N",
"Zr"
] | [
0.15517241379310345,
0.034482758620689655,
0.034482758620689655,
0.46551724137931033,
0.3103448275862069
] | [
47,
47,
47,
47,
47,
47,
47,
47,
47,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
6,
6,
1,
1
] | 58 | 5 | 0 | [
0,
0,
0
] | [
"ocp10k_16998",
"ocp10k_41941",
"ocp100k_131941",
"ocp100k_106998",
"ocp_all_492269",
"ocp_all_467326"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4922938878753110135060754 | 4922938878753110135060754001480609163498631496540832984772218928711791603325258223409240920060078415472806222575898660166943236578696934152256174363209074 | 2025-04-16T16:07:30 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -3.339306 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8866891494039895688111003 | 8866891494039895688111003360884221355869982661114345134248877906316997607083546624250007534377131983357925499688989403512046305936383492071714028359405078 | 6873797051118890693285812853321727804475793676877304983699935801574415049603943868061019053885039326792435661866939778300638875147899946858871396488763810 | [
[
10.169953346252441,
0,
0.7527993321418762
],
[
2.683216094970703,
14.117825508117676,
-0.4060085415840149
],
[
0,
0,
33.22903060913086
]
] | [
[
1.4309329986572266,
5.278543472290039,
13.878466606140137
],
[
3.8121426105499268,
1.2448790073394775,
15.809813499450684
],
[
2.7930922508239746,
2.2532949447631836,
12.52652359008789
],
[
5.397434711456299,
3.6020419597625732,
12.132450103759766
],
... | [
true,
true,
true
] | C2H3Au48Hf24O2 | Au48C2H3Hf24O2 | A48B24C3D2E2 | [
"Au",
"C",
"H",
"Hf",
"O"
] | [
0.6075949367088608,
0.02531645569620253,
0.0379746835443038,
0.3037974683544304,
0.02531645569620253
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
72,
72,
72,
72,
72,
... | 79 | 5 | 0 | [
0,
0,
0
] | [
"ocp10k_849",
"ocp100k_849",
"ocp_all_849"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4922361047878938058741596 | 4922361047878938058741596047659932807946973116960878550903271887375123922446786329879660728068229524980989036568180233581577381818378951453315118220616440 | 2025-04-16T21:56:50 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -0.563565 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1415271328059434927443500 | 1415271328059434927443500395960691345082434698965990708779194343762185218990517493004190832743203076575197023197940547150201638999964113499365321356733414 | 10182908612987137492965319237278256404734131954358782821881650973853279880223700512590619816143023687395550267651451638607957246481582982638927583202268379 | [
[
20.264711380004883,
0,
0
],
[
4.052942276000977,
8.105884552001953,
2.702892303466797
],
[
0,
0,
29.7318172454834
]
] | [
[
14.914937019348145,
5.916966438293457,
14.431514739990234
],
[
2.756110429763794,
1.8640244007110596,
11.728622436523438
],
[
21.561542510986328,
6.2418599128723145,
14.431514739990234
],
[
9.402715682983398,
2.188917636871338,
11.728622436523438
],
... | [
true,
true,
true
] | Ga60NO3V24 | Ga60NO3V24 | A60B24C3D | [
"Ga",
"N",
"O",
"V"
] | [
0.6818181818181818,
0.011363636363636364,
0.03409090909090909,
0.2727272727272727
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
... | 88 | 4 | 0 | [
0,
0,
0
] | [
"ocp10k_30753",
"ocp10k_55696",
"ocp100k_145696",
"ocp100k_120753",
"ocp_all_481081",
"ocp_all_506024"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4922748910324771908329685 | 4922748910324771908329685674216378582584116708542767786495735086294727364819328141727868884010197833595658077951740793609733083350983167260473388498328791 | 2025-04-16T17:07:04 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | 1.047684 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1197721211156229157168180 | 11977212111562291571681804165435235734197958392256037121568490668738903181393657973794712771702518394263147468080050312252519200238877045474153584412260926 | 10908569742599910433395343756588505990614682690822384460365579571906190914703211139352577534460405084455972017307051157229791145203318876133636453431620857 | [
[
13.206506729125977,
0,
0
],
[
0,
10.78306770324707,
0
],
[
0,
0,
37.353641510009766
]
] | [
[
6.107999324798584,
7.166995525360107,
17.563488006591797
],
[
1.7058305740356445,
1.7754617929458618,
14.45068359375
],
[
1.7058305740356445,
7.166995525360107,
23.789093017578125
],
[
3.9069149494171143,
1.7754617929458618,
20.67629051208496
],
[
... | [
true,
true,
true
] | Al96NO3W8 | Al96NO3W8 | A96B8C3D | [
"Al",
"N",
"O",
"W"
] | [
0.8888888888888888,
0.009259259259259259,
0.027777777777777776,
0.07407407407407407
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
... | 108 | 4 | 0 | [
0,
0,
0
] | [
"ocp100k_96482",
"ocp_all_96482"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4922555830897343956198110 | 4922555830897343956198110936423688779388421305386995910199568878514098034707899202675634109165525440787583304556452017804798075777131146716540029880224592 | 2025-04-17T18:48:22 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -2.003407 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1881171743110839471857353 | 1881171743110839471857353059056108619311998783570266087805140698399165542130193310504723951183768472240097567649677065973398275188350975772451863861960117 | 7756868778298931345844433780097794994475261141056120177462427834457758749023530805714549217876736453782312246478245788235175046022869438199235666281011629 | [
[
13.783991813659668,
0,
0.8409979343414307
],
[
1.8239551782608032,
14.730262756347656,
1.1587567329406738
],
[
0,
0,
31.05345916748047
]
] | [
[
3.917872428894043,
11.67134952545166,
20.851593017578125
],
[
10.049886703491211,
5.533740520477295,
18.201488494873047
],
[
13.134038925170898,
14.72037124633789,
19.58843994140625
],
[
5.178069591522217,
6.127717971801758,
21.079788208007812
],
[
... | [
true,
true,
true
] | C2H3Cs16O | C2Cs16H3O | A16B3C2D | [
"C",
"Cs",
"H",
"O"
] | [
0.09090909090909091,
0.7272727272727273,
0.13636363636363635,
0.045454545454545456
] | [
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
6,
6,
1,
1,
1,
8
] | 22 | 4 | 0 | [
0,
0,
0
] | [
"ocp100k_99194",
"ocp_all_99194"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4922200916190721111946575 | 4922200916190721111946575891007324078458098912110384412059865528691138246504319614825857966105097090616371052895671780588769638836381207898382638177806061 | 2025-04-17T18:48:22 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -0.044608 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7488036037654306282081357 | 7488036037654306282081357590946095823160799043370880027950262479047089240316235244035261028870849272309687028998545443039975664929193235970785531205333826 | 11277836257596925821427771593787107792206460751478620894531704948052542320173927139608746631012159522215180346243710030020155337344596099418357164669480393 | [
[
14.141082763671875,
0,
0
],
[
0,
15.521621704101562,
7.54269552230835
],
[
0,
0,
33.4568977355957
]
] | [
[
6.9982380867004395,
6.231147289276123,
21.338876724243164
],
[
6.9982380867004395,
13.991958618164062,
20.928112030029297
],
[
3.4629673957824707,
13.170880317687988,
26.06857681274414
],
[
3.4629673957824707,
5.410068988800049,
18.1151180267334
],
[... | [
true,
true,
true
] | CH3Ir16N32Na48O | CH3Ir16N32Na48O | A48B32C16D3EF | [
"C",
"H",
"Ir",
"N",
"Na",
"O"
] | [
0.009900990099009901,
0.0297029702970297,
0.15841584158415842,
0.31683168316831684,
0.4752475247524752,
0.009900990099009901
] | [
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
77,
77,
77,
77,
77,
... | 101 | 6 | 0 | [
0,
0,
0
] | [
"ocp100k_82454",
"ocp_all_82454"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4922782756317162472282047 | 4922782756317162472282047568896154141414712682235799326341719840267419246127556321365962624469528311630084744181456181480078413316926183092158582551766808 | 2025-04-16T18:57:04 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -4.081248 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1836081798993713111451730 | 1836081798993713111451730055315415175515511190077110871696154291172863503601048048049412492026255029305982714284031098468237786404033020715056612541798451 | 434149394946958486904706088996525882474132876097493573698570685891844724556593530742283082085911610188732572787141854140434402610841229803357818032399301 | [
[
11.265393257141113,
0,
0.07224979251623154
],
[
-0.10227236151695251,
15.850198745727539,
0.09578143805265427
],
[
0,
0,
31.701635360717773
]
] | [
[
0.02556810900568962,
2.862748146057129,
12.980518341064453
],
[
1.9910979531800876e-8,
6.825297832489014,
16.9671688079834
],
[
2.8547005653381348,
0.8814733028411865,
18.930665969848633
],
[
2.829132556915283,
4.844022750854492,
14.99190616607666
],
... | [
true,
true,
true
] | C2H5Co16Ru16S64 | C2Co16H5Ru16S64 | A64B16C16D5E2 | [
"C",
"Co",
"H",
"Ru",
"S"
] | [
0.019417475728155338,
0.1553398058252427,
0.04854368932038835,
0.1553398058252427,
0.6213592233009708
] | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
... | 103 | 5 | 0 | [
0,
0,
0
] | [
"ocp100k_97333",
"ocp_all_97333"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4922106603248705674533524 | 4922106603248705674533524571990396922755886884657601929049909124069619342076603879329463180150864546243654849222640009032162609483758532977536792529452022 | 2025-04-16T21:13:40 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | 1.76748 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8188181919758276549619913 | 8188181919758276549619913949786564828383968298203709250917793084734567472614296361962304430549424522350179659505456381675367337641457149670323701745339228 | 8790936960082522807767464044071024055788868197037336604658514125807107779873576327949596577707694154016534349785316108109762240311906486192727168068154789 | [
[
7.429922580718994,
0,
3.2476091384887695
],
[
3.714961290359497,
10.231071472167969,
-2.4305360317230225
],
[
0,
0,
40.54340744018555
]
] | [
[
7.540925025939941,
6.765296936035156,
17.354066848754883
],
[
3.8259639739990234,
6.765296936035156,
11.675922393798828
],
[
7.318919658660889,
3.4657747745513916,
21.069082260131836
],
[
3.6039583683013916,
3.4657747745513916,
15.390937805175781
],
... | [
true,
true,
true
] | NO3Y16Zn48 | NO3Y16Zn48 | A48B16C3D | [
"N",
"O",
"Y",
"Zn"
] | [
0.014705882352941176,
0.04411764705882353,
0.23529411764705882,
0.7058823529411765
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
... | 68 | 4 | 0 | [
0,
0,
0
] | [
"ocp100k_62689",
"ocp_all_62689"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4922951944876619021990712 | 4922951944876619021990712020527083780568269680668075686860824208083040714724543062997956160029660184799583919356396725354399997757724035549127225061997697 | 2025-04-16T18:08:36 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -2.022039 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1030928261499822785049161 | 10309282614998227850491615751669002202153755882561549607188019082089148538375285711439464634741051667749722010324806902406096760490919411476151640567765798 | 3743044477264803485734950485817434378863536692450843958718672226641858573967317516891535752160115580676794343893262798334398453918009140571311851501367390 | [
[
7.7013349533081055,
0,
-2.5671117305755615
],
[
-2.5671117305755615,
9.025308609008789,
-2.5671117305755615
],
[
0,
0,
35.9395637512207
]
] | [
[
1.2835558652877808,
0.7530670762062073,
22.46222686767578
],
[
3.8506674766540527,
0.7530670762062073,
19.89511489868164
],
[
6.417778968811035,
0.7530670762062073,
22.46222686767578
],
[
-1.2835558652877808,
5.633317470550537,
22.46222686767578
],
[... | [
true,
true,
true
] | C2H2Ni12P24Zr12 | CHNi6P12Zr6 | A12B6C6DE | [
"C",
"H",
"Ni",
"P",
"Zr"
] | [
0.038461538461538464,
0.038461538461538464,
0.23076923076923078,
0.46153846153846156,
0.23076923076923078
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
6,
6,
1,
1
] | 52 | 5 | 0 | [
0,
0,
0
] | [
"ocp100k_42366",
"ocp_all_42366"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4922826743134229184208790 | 4922826743134229184208790805792644543756239928902539238056585651639043520120776226549169766706946675957959822974961366892225177783004101286994990721755608 | 2025-04-16T20:25:42 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -2.090959 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1144909297697004669217396 | 11449092976970046692173961530793275446534541722619285449723076112712508450819938656617771156508699630094202636633137992701229705424477324620101829224822731 | 2122982604905901462574516030881040791268803056793756131698507681389495945625763131598085249586100647273074210838446609306728552197811381278209235468263984 | [
[
14.165392875671387,
0,
-1.1825777292251587
],
[
-4.7096266746521,
15.85346508026123,
3.2422409057617188
],
[
0,
0,
32.36159133911133
]
] | [
[
7.1053972244262695,
15.380905151367188,
20.00151252746582
],
[
2.7730259895324707,
10.096417427062988,
16.716707229614258
],
[
1.98200261592865,
4.811928749084473,
21.226655960083008
],
[
-3.866826057434082,
13.664824485778809,
19.733356475830078
],
... | [
true,
true,
true
] | C2HCa30OP48 | C2Ca30HOP48 | A48B30C2DE | [
"C",
"Ca",
"H",
"O",
"P"
] | [
0.024390243902439025,
0.36585365853658536,
0.012195121951219513,
0.012195121951219513,
0.5853658536585366
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 82 | 5 | 0 | [
0,
0,
0
] | [
"ocp100k_32446",
"ocp_all_32446"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4922784310170476983533629 | 4922784310170476983533629229208358518615007275581367877816513222066102939010560362595996541210720130465417211842460126328097442334097576121383228423218355 | 2025-04-16T18:32:29 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -3.815683 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6146439841758793775380258 | 6146439841758793775380258824095198602974594706203057737028486021652555180512258308002860004053227142215321803303613573512204257008159539377419508354745795 | 11786643147904445140661265559037148147889416046716910735246714503060133029403662409349279108437031544922835051223903554090816150444140790374929841527475197 | [
[
20.926809310913086,
0,
4.593115329742432
],
[
-1.5720804929733276,
7.957752227783203,
-1.0118173360824585
],
[
0,
0,
32.69765090942383
]
] | [
[
16.42704963684082,
4.374646186828613,
18.76265525817871
],
[
6.35666561126709,
2.3852081298828125,
10.588241577148438
],
[
5.570625305175781,
6.364084243774414,
14.169539451599121
],
[
17.213090896606445,
0.39576998353004456,
15.181356430053711
],
[
... | [
true,
true,
true
] | H3Ge32K16N49 | Ge32H3K16N49 | A49B32C16D3 | [
"Ge",
"H",
"K",
"N"
] | [
0.32,
0.03,
0.16,
0.49
] | [
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
7,
7,
7,
7,
7,
7,
... | 100 | 4 | 0 | [
0,
0,
0
] | [
"ocp100k_93312",
"ocp_all_93312"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4922096030908727267661484 | 4922096030908727267661484840615051938491547378743514288085687071233379670704009211287169420504219323406712607568425098246882624936884770641664295652323367 | 2025-04-16T15:44:21 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -1.216457 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1097635760862118957213791 | 10976357608621189572137914464761000052965875425518737640999422848147708368522430703569465098364005446732711380033200084020381724722859240381884555860731099 | 4445667085189543723442991156457345000051264184589899028149117660948833809046246311893727052253698474551639241852701773637398135437244227307436260418029829 | [
[
23.48446273803711,
0,
-3.710797071456909
],
[
1.7745031118392944,
12.788437843322754,
-1.8064593076705933
],
[
0,
0,
39.11018753051758
]
] | [
[
13.429676055908203,
0.5805194973945618,
14.735006332397461
],
[
1.9092575311660767,
2.179074287414551,
14.735007286071777
],
[
2.3528833389282227,
5.376183986663818,
17.542573928833008
],
[
13.873302459716797,
3.7776291370391846,
11.024209976196289
],
... | [
true,
true,
true
] | C2H3Ge64O2Sr64 | C2Ge64H3O2Sr64 | A64B64C3D2E2 | [
"C",
"Ge",
"H",
"O",
"Sr"
] | [
0.014814814814814815,
0.4740740740740741,
0.022222222222222223,
0.014814814814814815,
0.4740740740740741
] | [
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
... | 135 | 5 | 0 | [
0,
0,
0
] | [
"ocp100k_75747",
"ocp_all_75747"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4924463018198198297906055 | 4924463018198198297906055542674176702521900570456349938446312002782458795892952590192932388311831269539839665368625186022705187633251064066003408762715206 | 2025-04-16T16:07:44 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -0.185593 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1305587308318231802360783 | 13055873083182318023607833879543761739994609057090901000213889771583975670117868923089490865563243171779596630100669924597994929375161037479546402619776564 | 3069221021980802340927184053353803085711365106342083003106292088332074398255428122549101056882811559320345166539667774791874345810334077610588932733834231 | [
[
13.547139167785645,
0,
-5.144859313964844
],
[
3.8427388668060303,
9.45249080657959,
-0.08562350273132324
],
[
0,
0,
40.816383361816406
]
] | [
[
3.4648101329803467,
1.7167744636535645,
19.897865295410156
],
[
5.386179447174072,
6.443020343780518,
14.753005027770996
],
[
5.553126811981201,
3.4420037269592285,
17.49309730529785
],
[
7.474495887756348,
8.168249130249023,
22.55233383178711
],
[
... | [
true,
true,
true
] | HGa24Pt24Zr24 | Ga24HPt24Zr24 | A24B24C24D | [
"Ga",
"H",
"Pt",
"Zr"
] | [
0.3287671232876712,
0.0136986301369863,
0.3287671232876712,
0.3287671232876712
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
78,
78,
78,
78,
78,
... | 73 | 4 | 0 | [
0,
0,
0
] | [
"ocp10k_33717",
"ocp10k_58660",
"ocp100k_123717",
"ocp100k_148660",
"ocp_all_484045",
"ocp_all_508988"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4924455663245693443905528 | 4924455663245693443905528927784656963548878677119087290821070213330249599610895612815509938411160714206922184361347549513755842528526071710674234533829346 | 2025-04-16T18:29:58 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -1.303393 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1164935139752747417992581 | 11649351397527474179925816679032966853921120064880993725818278496073511795532257783409894272267591894953150030506464727704254862565425450283749657238726901 | 6571114905670599490289105120461913884189426422688768333009373663942165691555554252898591566588889282424694117517875074968200989689768931859853412597637617 | [
[
14.29102611541748,
0,
-0.28830215334892273
],
[
-1.288041114807129,
8.598984718322754,
0.4324532449245453
],
[
0,
0,
32.943687438964844
]
] | [
[
4.90977144241333,
7.735818386077881,
14.728830337524414
],
[
-0.40080228447914124,
3.436325788497925,
20.12334442138672
],
[
5.827240943908691,
5.586071968078613,
17.35401153564453
],
[
5.471236705780029,
1.9372119903564453,
16.843521118164062
],
[
... | [
true,
true,
true
] | C2H3O2Se24Ti30 | C2H3O2Se24Ti30 | A30B24C3D2E2 | [
"C",
"H",
"O",
"Se",
"Ti"
] | [
0.03278688524590164,
0.04918032786885246,
0.03278688524590164,
0.39344262295081966,
0.4918032786885246
] | [
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
... | 61 | 5 | 0 | [
0,
0,
0
] | [
"ocp100k_73247",
"ocp_all_73247"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4924415682472766698889552 | 4924415682472766698889552093149413262249271486887373273479010578819187852727348162214497556611812950790903457029492439018053955173575932277589956994317074 | 2025-04-16T21:38:17 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -1.781584 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1659018713290455965814820 | 1659018713290455965814820938410922781252652471954241678997464506628144164137049388807396568511246967455464551704202149678530004855199815697169529019589623 | 11067513383824845811289604187554458874112629883211349857929860250899179325227315728449515531000375199182793451778165985645900555158899791158902822922097793 | [
[
8.06240177154541,
0,
0
],
[
0,
11.401958465576172,
0
],
[
0,
0,
34.205875396728516
]
] | [
[
0,
2.850489616394043,
13.539825439453125
],
[
0,
0,
16.390316009521484
],
[
0,
2.850489616394043,
19.24080467224121
],
[
0,
0,
22.091293334960938
],
[
0,
8.551468849182129,
13.539825439453125
],
[
0,
5.700979232788086,
16.... | [
true,
true,
true
] | Hf16NO2Pd48 | Hf16NO2Pd48 | A48B16C2D | [
"Hf",
"N",
"O",
"Pd"
] | [
0.23880597014925373,
0.014925373134328358,
0.029850746268656716,
0.7164179104477612
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
... | 67 | 4 | 0 | [
0,
0,
0
] | [
"ocp100k_16424",
"ocp_all_16424"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4924062846336324844648304 | 4924062846336324844648304851954541077339803342699434545870387696667837930446670325226361072692649086439904333825416527805772050057348240773570097720366728 | 2025-04-16T18:04:10 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -4.375284 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1206210717884538764494723 | 12062107178845387644947230419713470920862356088786045607018870327720797547142850272508652203604192115561523613343253259734108733095509283749107450348670056 | 8122331686366860844587928556633507376420468424130610588570154552451617136676004907260474272670300707225784144121766211100650090609812108383682068129948293 | [
[
11.035801887512207,
0,
0
],
[
5.5179009437561035,
9.557284355163574,
4.387691974639893
],
[
0,
0,
35.10153579711914
]
] | [
[
4.134032726287842,
0.798976480960846,
17.55076789855957
],
[
6.892983436584473,
5.577618598937988,
17.55076789855957
],
[
6.892983436584473,
3.979665756225586,
15.356922149658203
],
[
9.651933670043945,
8.758307456970215,
19.744613647460938
],
[
... | [
true,
true,
true
] | C2H4ORh48W16 | C2H4ORh48W16 | A48B16C4D2E | [
"C",
"H",
"O",
"Rh",
"W"
] | [
0.028169014084507043,
0.056338028169014086,
0.014084507042253521,
0.676056338028169,
0.22535211267605634
] | [
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
74,
74,
74,
74,
74,
... | 71 | 5 | 0 | [
0,
0,
0
] | [
"ocp100k_54938",
"ocp_all_54938"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4924330425656253053120678 | 4924330425656253053120678844274650720468650903993383871691069644811061937767520832992926750928008869321472570693067962876725240357996477001260870351038560 | 2025-04-16T22:03:29 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -0.368112 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5515277859479187230023476 | 5515277859479187230023476347048721941245147765542872856509163796516981470907121895759140921372976001145435051084721723829172159732406852629991252979346433 | 8099304435132267216793796961406094886723444413709485208995009238350298841859889695711753594797316858078582965807914908723926227323329713801580226069876643 | [
[
15.406380653381348,
0,
2.2911672592163086
],
[
8.7931547164917,
12.230957984924316,
1.379784107208252
],
[
0,
0,
30.25357437133789
]
] | [
[
11.256172180175781,
6.013554096221924,
18.096773147583008
],
[
16.539409637451172,
4.790458679199219,
20.387939453125
],
[
1.5763581991195679,
1.1211711168289185,
15.115713119506836
],
[
6.41626501083374,
3.5673627853393555,
12.824545860290527
],
[
... | [
true,
true,
true
] | CAg60NZn20 | Ag60CNZn20 | A60B20CD | [
"Ag",
"C",
"N",
"Zn"
] | [
0.7317073170731707,
0.012195121951219513,
0.012195121951219513,
0.24390243902439024
] | [
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
... | 82 | 4 | 0 | [
0,
0,
0
] | [
"ocp10k_12384",
"ocp10k_37327",
"ocp100k_127327",
"ocp100k_102384",
"ocp_all_487655",
"ocp_all_462712"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.