JARVIS -- ColabFit
Collection
Datasets from JARVIS in ColabFit format • 33 items • Updated
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_1000858754604959241978199 | 1000858754604959241978199397686876097893590921637337592729058892433112719584374487260308624714568199324698045293335930015243718936678045041262551802626863 | 2025-04-16T18:54:02 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -0.281137 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5247321152616830896919588 | 524732115261683089691958864578574099602953271872772596795612563540905515388004473189289735356153038734723075881370987367379084761953546816854569997704025 | 11513808722466340632294080749203107161382771748048706002693900376460953202369559454282222262759248534999737265800256333659311893229221101712859116257169623 | [
[
9.947714805603027,
0,
0
],
[
0,
14.068193435668945,
4.689397811889648
],
[
0,
0,
32.825782775878906
]
] | [
[
1.6579524278640747,
0,
20.758535385131836
],
[
1.6579524278640747,
2.344698905944824,
18.413837432861328
],
[
1.6579524278640747,
4.689397811889648,
20.758535385131836
],
[
1.6579524278640747,
0,
16.06913948059082
],
[
1.6579524278640747,
2.3... | [
true,
true,
true
] | CRh36Zr36 | CRh36Zr36 | A36B36C | [
"C",
"Rh",
"Zr"
] | [
0.0136986301369863,
0.4931506849315068,
0.4931506849315068
] | [
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,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
... | 73 | 3 | 0 | [
0,
0,
0
] | [
"ocp100k_42880",
"ocp_all_42880"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000800039874561569157431 | 10008000398745615691574319316224337988061518544727101105709404026197665462165778159624926337003223587722302026404772133670613889283209063688843223364536141 | 2025-04-16T18:54:02 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -4.382351 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9081769749364590828164007 | 9081769749364590828164007138690176220604026394543078136060900309201562803338273321506142614228199306294364543702739263081132246865463007917869757750783419 | 12836954078595705090702943809545375065158622108256547912511179649251755628394582637909322049097148952299357064154921522627766601359903319732828077187758378 | [
[
9.93344497680664,
0,
0
],
[
0,
14.753363609313965,
-2.0864408016204834
],
[
0,
0,
35.46949005126953
]
] | [
[
0,
11.92563533782959,
19.89073371887207
],
[
0,
13.89275074005127,
10.154011726379395
],
[
0,
5.0407328605651855,
18.499774932861328
],
[
0,
6.024290084838867,
13.631412506103516
],
[
0,
12.90919303894043,
15.02237319946289
],
[
0... | [
true,
true,
true
] | C2H2Ag60O2Y20 | Ag30CHOY10 | A30B10CDE | [
"Ag",
"C",
"H",
"O",
"Y"
] | [
0.6976744186046512,
0.023255813953488372,
0.023255813953488372,
0.023255813953488372,
0.23255813953488372
] | [
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
... | 86 | 5 | 0 | [
0,
0,
0
] | [
"ocp10k_4714",
"ocp100k_4714",
"ocp_all_4714"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000842117496038617034485 | 1000842117496038617034485878648368906407524568702293572410503181386141017811164718457025806962508379017371431326589983743007790737460261185577469696072626 | 2025-04-16T16:00:44 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -0.430827 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1025334236020015531372356 | 10253342360200155313723561703241276124936707025800117701281401289524763010275636272533735016636026539719429350335164216332660311815971958863056359526317430 | 5947581122469020891820468307145546233428425672304432114934599665470428191990017206592134864677528364667716704444213855001497310216674920999421114834984459 | [
[
11.622344970703125,
0,
0
],
[
0,
11.525235176086426,
0
],
[
0,
0,
45.81291961669922
]
] | [
[
1.9370574951171875,
2.8813087940216064,
21.954374313354492
],
[
0,
0.960436224937439,
26.403705596923828
],
[
0,
2.8813087940216064,
29.589862823486328
],
[
1.9370574951171875,
0.960436224937439,
18.768218994140625
],
[
1.9370574951171875,
6.... | [
true,
true,
true
] | C2Ge72Zr36 | CGe36Zr18 | A36B18C | [
"C",
"Ge",
"Zr"
] | [
0.01818181818181818,
0.6545454545454545,
0.32727272727272727
] | [
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,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
... | 110 | 3 | 0 | [
0,
0,
0
] | [
"ocp10k_30361",
"ocp10k_55304",
"ocp100k_145304",
"ocp100k_120361",
"ocp_all_480689",
"ocp_all_505632"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000886893999793850700070 | 10008868939997938507000707685263868813867489235355290683178321179864318943886163984488329078301343383277383800629251547570080939043527630391133840447331645 | 2025-04-16T21:44:51 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -0.878937 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8837933016699418667528811 | 8837933016699418667528811828963991210221070965757243463968227583511423671915209187276289451510263009636115832469870248294708059066897988758161532684364105 | 6347786128870957821753171735169068071482028003484323473947773983985534987071253442915463262877086098248647627253277388375814482825104809465053620665183143 | [
[
8.545687675476074,
0,
0
],
[
4.272843837738037,
7.400783061981201,
0
],
[
0,
0,
31.398862838745117
]
] | [
[
8.54568862915039,
4.9338555335998535,
13.118008613586426
],
[
0,
0,
20.09553337097168
],
[
4.272843837738037,
2.4669277667999268,
16.60677146911621
],
[
3.8168606758117676,
0.2632620632648468,
17.106653213500977
],
[
8.089704513549805,
2.7301... | [
true,
true,
true
] | H2Mn60O | H2Mn60O | A60B2C | [
"H",
"Mn",
"O"
] | [
0.031746031746031744,
0.9523809523809523,
0.015873015873015872
] | [
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
... | 63 | 3 | 0 | [
0,
0,
0
] | [
"ocp100k_82743",
"ocp_all_82743"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000868223438781894164310 | 1000868223438781894164310321171866518197936606956789026612705545466218654305772824010096736420970683113747372229795914084937793797675205802556183535697879 | 2025-04-16T21:21:56 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -4.087412 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1428603522674328112171669 | 1428603522674328112171669701016218244671495044558581423107324852819538138614106694057773291809031452458175923725021843365769949623538656849646517825352303 | 8500301095876615320913117297540478858039923177610183879664543680648012656920877106075476068012590380686840614996807949848775544718354960262735410923786301 | [
[
9.118758201599121,
0,
0
],
[
0,
13.543373107910156,
-1.915322184562683
],
[
0,
0,
32.56047821044922
]
] | [
[
2.2796895503997803,
10.270391464233398,
13.471099853515625
],
[
2.2796895503997803,
3.0472590923309326,
16.66330337524414
],
[
2.2796895503997803,
3.950150489807129,
12.194218635559082
],
[
2.2796895503997803,
9.367500305175781,
17.940185546875
],
[
... | [
true,
true,
true
] | C2H3Ni20Os20Sc40 | C2H3Ni20Os20Sc40 | A40B20C20D3E2 | [
"C",
"H",
"Ni",
"Os",
"Sc"
] | [
0.023529411764705882,
0.03529411764705882,
0.23529411764705882,
0.23529411764705882,
0.47058823529411764
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
... | 85 | 5 | 0 | [
0,
0,
0
] | [
"ocp100k_71815",
"ocp_all_71815"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000911734470201785533019 | 10009117344702017855330192166199689447725785271351770447168744482754450044761695776006315114641537908386832195383363299445228366587956318402977696170280704 | 2025-04-16T17:19:02 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | 0.07858 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1213182944828140413282479 | 12131829448281404132824797652084292300924810122924325685103866775412002307094500223682626951793391658560661012659580443072139251906399433025521499471103639 | 699976046338712750143240268842384746882892023159900557533723897555986137604972866695726929420069758996036840175661111646703602397694849748323016633843126 | [
[
12.075828552246094,
0,
0
],
[
6.037914276123047,
10.457974433898926,
0
],
[
0,
0,
29.579618453979492
]
] | [
[
6.037914276123047,
3.4859912395477295,
12.324840545654297
],
[
0,
0,
17.254776000976562
],
[
3.0189571380615234,
1.7429957389831543,
14.789809226989746
],
[
9.05687141418457,
8.714978218078613,
12.324840545654297
],
[
3.0189571380615234,
5.22... | [
true,
true,
true
] | C2H4Ag36Cd12O2 | Ag18CCd6H2O | A18B6C2DE | [
"Ag",
"C",
"Cd",
"H",
"O"
] | [
0.6428571428571429,
0.03571428571428571,
0.21428571428571427,
0.07142857142857142,
0.03571428571428571
] | [
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
6,
6,
1,
1,
1,
1,
... | 56 | 5 | 0 | [
0,
0,
0
] | [
"ocp10k_24293",
"ocp10k_49236",
"ocp100k_114293",
"ocp100k_139236",
"ocp_all_499564",
"ocp_all_474621"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000957255158631680677732 | 10009572551586316806777324498044132380775130153477492984624895481706389157089992884190330374334781280008427263716425774227971993338297522221433057401593527 | 2025-04-16T21:56:50 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -1.89843 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3699098292725126480505598 | 3699098292725126480505598449000464397694510967427899739104422153758764617370947802464125291322539585867682285880123796501656432876192775638634142935395833 | 3959990212256770027827757768121240203416211397630965149102097828925682579589023188676892144681083364817903709338330730339210754695829786832006496858196026 | [
[
9.290980339050293,
0,
-2.569840908050537
],
[
3.5792815685272217,
7.327947616577148,
0.887046754360199
],
[
0,
0,
36.160369873046875
]
] | [
[
4.947972297668457,
5.903069019317627,
17.888856887817383
],
[
2.5617847442626953,
1.017770528793335,
15.288582801818848
],
[
3.754878520965576,
3.4604196548461914,
13.575355529785156
],
[
2.921396493911743,
3.867527723312378,
16.588720321655273
],
[
... | [
true,
true,
true
] | HHf36N | HHf36N | A36BC | [
"H",
"Hf",
"N"
] | [
0.02631578947368421,
0.9473684210526315,
0.02631578947368421
] | [
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,
7,
1
] | 38 | 3 | 0 | [
0,
0,
0
] | [
"ocp100k_20721",
"ocp_all_20721"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000991331460745309418655 | 10009913314607453094186558710451318584044850957769062750195531261836443118726122400210031189316219374104671188538719610226337277366293646681260044541819953 | 2025-04-16T20:51:28 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -2.410593 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7503546228104772167720208 | 7503546228104772167720208609830030808802449574300571321895031686721137579397723909842124609728454005731293993402278504782412284379137731289456636722874274 | 13220941962705987594517788326856997014183019523411929013949214992111534461220680871411373014275111009756463823488853916352591242439066245820329691600993781 | [
[
15.097513198852539,
0,
0
],
[
0,
10.667842864990234,
-0.02841508947312832
],
[
0,
0,
31.859169006347656
]
] | [
[
0,
4.5987420082092285,
16.46567726135254
],
[
3.7743782997131348,
4.5987420082092285,
11.155816078186035
],
[
7.5487565994262695,
4.5987420082092285,
16.46567726135254
],
[
11.323134422302246,
4.5987420082092285,
11.155816078186035
],
[
2.2997996... | [
true,
true,
true
] | C2H4Al96Cr4Mn4O2 | Al48CCr2H2Mn2O | A48B2C2D2EF | [
"Al",
"C",
"Cr",
"H",
"Mn",
"O"
] | [
0.8571428571428571,
0.017857142857142856,
0.03571428571428571,
0.03571428571428571,
0.03571428571428571,
0.017857142857142856
] | [
25,
25,
25,
25,
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,
... | 112 | 6 | 0 | [
0,
0,
0
] | [
"ocp100k_29061",
"ocp_all_29061"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000981907025324950349505 | 10009819070253249503495053228877699033350138496499032255952970111408060488719527562363962759021364186817112494125213274510311664504877953604756399172508253 | 2025-04-17T18:48:22 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -0.694769 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4035501831749644186912411 | 4035501831749644186912411575972046761113027161457125479818405096603523863207990162145664872679634633692952073432405157504242530540311439236369568478281007 | 9622419194855355836542280328610247049132534160183575714510112349675859680372781626548048735418098754246583691391162277396733968601360360017942673987204080 | [
[
13.238385200500488,
0,
1.021933674812317
],
[
2.4981167316436768,
8.490320205688477,
0.6812891364097595
],
[
0,
0,
33.04252243041992
]
] | [
[
3.556241035461426,
7.358956813812256,
21.914798736572266
],
[
1.9741003513336182,
1.9817538261413574,
20.381898880004883
],
[
2.8900763988494873,
5.094871520996094,
19.530288696289062
],
[
7.476291656494141,
7.6406097412109375,
20.552221298217773
],
... | [
true,
true,
true
] | CH3Cl36Fe18O | CCl36Fe18H3O | A36B18C3DE | [
"C",
"Cl",
"Fe",
"H",
"O"
] | [
0.01694915254237288,
0.6101694915254238,
0.3050847457627119,
0.05084745762711865,
0.01694915254237288
] | [
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,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
... | 59 | 5 | 0 | [
0,
0,
0
] | [
"ocp100k_86364",
"ocp_all_86364"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000967039063056447770627 | 10009670390630564477706276868915914643803247724705260520240311001581746890093991369793331336216890102132459399784252534060443342706538508419735750185600551 | 2025-04-16T16:32:50 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | 3.52996 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8145811781588520599600336 | 8145811781588520599600336971470854012191091480959774081032678528046722919266169450473462409312889759242159676102065526317789822101926265764054197213424507 | 8910910147500327318955572039880743574933597779523695071480625507068324271679515696582696028837184408210419544426801150431483052695369466538613631798533079 | [
[
10.364354133605957,
0,
1.285539984703064
],
[
5.102451324462891,
11.65851879119873,
1.285539984703064
],
[
0,
0,
42.42281723022461
]
] | [
[
2.565789222717285,
0.21668091416358948,
21.736764907836914
],
[
12.292337417602539,
9.284418106079102,
28.164464950561523
],
[
8.306047439575195,
2.8074629306793213,
17.880144119262695
],
[
12.803573608398438,
11.657736778259277,
24.042741775512695
],
... | [
true,
true,
true
] | Cl36ORb12Tc6 | Cl36ORb12Tc6 | A36B12C6D | [
"Cl",
"O",
"Rb",
"Tc"
] | [
0.6545454545454545,
0.01818181818181818,
0.21818181818181817,
0.10909090909090909
] | [
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,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
43,
43,
43,
43,
43,
... | 55 | 4 | 0 | [
0,
0,
0
] | [
"ocp100k_71214",
"ocp_all_71214"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000967017813613824480116 | 10009670178136138244801169585009403255772944445153018171320173379695528975174823677617150828379736207365360120376333938947559619506472137808594545829841262 | 2025-04-16T16:24:43 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -2.685406 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1034398464053584753228251 | 10343984640535847532282512311094383638643499524701441258535481048038855626818066488427393751362669540554862064390489233426981451931863136124364078748079138 | 12572365676483543141512534044292186877672659231652174512235009289039198254070362666989033567015411998158303404664717749819121940012076750452044048099859737 | [
[
11.085488319396973,
0,
0
],
[
0,
10.752483367919922,
-0.47535601258277893
],
[
0,
0,
29.937936782836914
]
] | [
[
2.771372079849243,
2.7255337238311768,
18.070993423461914
],
[
0.9237906336784363,
1.3066473007202148,
15.430927276611328
],
[
2.771372079849243,
4.069594383239746,
14.269330978393555
],
[
0.9237906336784363,
2.650707721710205,
11.629265785217285
],
... | [
true,
true,
true
] | C2H3Sc24Si24 | C2H3Sc24Si24 | A24B24C3D2 | [
"C",
"H",
"Sc",
"Si"
] | [
0.03773584905660377,
0.05660377358490566,
0.4528301886792453,
0.4528301886792453
] | [
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
6,
6,
1,
1,
1
] | 53 | 4 | 0 | [
0,
0,
0
] | [
"ocp10k_2691",
"ocp100k_2691",
"ocp_all_2691"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000912407339562086850225 | 10009124073395620868502252033629545430850627519974603749384370192870004786780065384557099865075294291969392006573319403038896937218463742269539376249640387 | 2025-04-16T21:13:40 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -2.34872 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4829847169432924873197548 | 4829847169432924873197548246108486205723720131566197457746567094487475187241332760826233819975987535664228981002743966103832682593551729261491691056293930 | 5330340098017498573228214532409858864493052769580348969467371911921904001434400101594421265841648470540285423503923232349182210614662982964133491960279758 | [
[
8.935355186462402,
0,
1.567659854888916
],
[
-2.7079482078552246,
9.457956314086914,
4.582067966461182
],
[
0,
0,
37.98447799682617
]
] | [
[
-0.18684417009353638,
1.4748468399047852,
17.898366928100586
],
[
4.619326591491699,
0.29260239005088806,
19.466026306152344
],
[
3.9423396587371826,
2.6570913791656494,
23.32472038269043
],
[
-0.8638312220573425,
3.8393359184265137,
21.757061004638672
... | [
true,
true,
true
] | C2H33Fe32OTi32 | C2Fe32H33OTi32 | A33B32C32D2E | [
"C",
"Fe",
"H",
"O",
"Ti"
] | [
0.02,
0.32,
0.33,
0.01,
0.32
] | [
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,
22,
22,
22,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
... | 100 | 5 | 0 | [
0,
0,
0
] | [
"ocp100k_45502",
"ocp_all_45502"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000957861654731162277334 | 10009578616547311622773344921136013064366322560618281956664726946519442702635082619190566501344489746141961499564318565971572810554021344846641486975401316 | 2025-04-16T21:51:00 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -2.983544 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5831233261675680669282428 | 5831233261675680669282428818907362227806520858937351578890886894360838439240954658599283453440513303415448795340320826196853466738269243731613401094095626 | 5170781159238285002967687679735789461768044887968845372241921091490391970163217351445272479297577586152703435166601188557951605106469977970172006389907812 | [
[
10.121338844299316,
0,
0
],
[
0,
10.73530101776123,
3.5784337520599365
],
[
0,
0,
35.78433609008789
]
] | [
[
2.530334711074829,
2.411849021911621,
22.33299446105957
],
[
2.530334711074829,
5.9902825355529785,
25.911428451538086
],
[
2.530334711074829,
9.568716049194336,
22.33299446105957
],
[
2.530334711074829,
4.201066017150879,
24.122211456298828
],
[
... | [
true,
true,
true
] | C2H2OPt24Ti72 | C2H2OPt24Ti72 | A72B24C2D2E | [
"C",
"H",
"O",
"Pt",
"Ti"
] | [
0.019801980198019802,
0.019801980198019802,
0.009900990099009901,
0.2376237623762376,
0.7128712871287128
] | [
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,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
... | 101 | 5 | 0 | [
0,
0,
0
] | [
"ocp100k_89975",
"ocp_all_89975"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000915838243770908109410 | 10009158382437709081094109435084745401113600319741475388633355577993433559043395791017365036626891141730454001333493665230041808779629522510224775800242109 | 2025-04-16T17:45:46 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -2.271758 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1806918910410111201868539 | 1806918910410111201868539946190183340236379473833329493947283988142843996778964025138934464045129355793342995094798442708756535347849170510545432536220071 | 1137641460960397275269895874237308499068046303829321306502795139090435270230416549999254480700990814044764387122438346797003771850335813026876047263043898 | [
[
8.972719192504883,
0,
-2.304994583129883
],
[
4.911553382873535,
20.402692794799805,
6.938472747802734
],
[
0,
0,
37.73046875
]
] | [
[
7.619960308074951,
17.182186126708984,
26.022899627685547
],
[
2.9918692111968994,
10.3812894821167,
20.286130905151367
],
[
7.3364973068237305,
3.5803918838500977,
24.82119369506836
],
[
11.771550178527832,
17.7056884765625,
29.34075927734375
],
[
... | [
true,
true,
true
] | C2H4As24Cu36OS54 | As24C2Cu36H4OS54 | A54B36C24D4E2F | [
"As",
"C",
"Cu",
"H",
"O",
"S"
] | [
0.19834710743801653,
0.01652892561983471,
0.2975206611570248,
0.03305785123966942,
0.008264462809917356,
0.4462809917355372
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
... | 121 | 6 | 0 | [
0,
0,
0
] | [
"ocp100k_73183",
"ocp_all_73183"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000904085898252834431468 | 1000904085898252834431468962969610478435725731465690532420450228986330714524318252220361492661520224895529443338858047435548889960704975430891678125316438 | 2025-04-16T20:28:32 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | 0.443916 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6607681562656127436539608 | 6607681562656127436539608248719989631064151072854689810077337549691398778165255626600016724438142799278366111008175558376816511688292651033458707057696700 | 13087510076868366519561820120242272451985894182244768379129581916629561313483282737190095505239558414003248743275011565694607037162937311137747967034184595 | [
[
11.361207962036133,
0,
0.9998623728752136
],
[
3.7751615047454834,
13.625789642333984,
-0.6679589748382568
],
[
0,
0,
31.60563087463379
]
] | [
[
5.157750129699707,
6.702267169952393,
18.382545471191406
],
[
1.8336886167526245,
2.160337209701538,
17.46565818786621
],
[
6.594230651855469,
4.431302070617676,
19.633411407470703
],
[
4.641331195831299,
6.702267169952393,
15.463857650756836
],
[
... | [
true,
true,
true
] | CH4Ag36Au36N2O | Ag36Au36CH4N2O | A36B36C4D2EF | [
"Ag",
"Au",
"C",
"H",
"N",
"O"
] | [
0.45,
0.45,
0.0125,
0.05,
0.025,
0.0125
] | [
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
... | 80 | 6 | 0 | [
0,
0,
0
] | [
"ocp100k_15242",
"ocp_all_15242"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000999475485730519467511 | 10009994754857305194675119717890422914994452245943332367266484470135153724214217560442442331267462014063996201679562255289311910585745292909511774237187637 | 2025-04-17T18:26:41 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | 6.201467 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9898866292880829067912680 | 9898866292880829067912680691963428346162041914070238068086453183453248666434137491219306219172586660700825239309262947905141783875040581717614260058598264 | 3588315004476145793720631466442237474595951665727703629486123641255825174501787690940770305732747382109276140352026784988922966788510380245671965251244219 | [
[
11.394405364990234,
0,
-3.060025215148926
],
[
5.952699184417725,
12.059793472290039,
7.00279426574707
],
[
0,
0,
45.48858642578125
]
] | [
[
3.994274854660034,
5.5272216796875,
20.798093795776367
],
[
2.5060999393463135,
2.5122733116149902,
22.838111877441406
],
[
3.524115800857544,
2.009781837463379,
19.047395706176758
],
[
5.0122904777526855,
5.024730205535889,
24.588809967041016
],
[
... | [
true,
true,
true
] | Ga48N2O4P48 | Ga24NO2P24 | A24B24C2D | [
"Ga",
"N",
"O",
"P"
] | [
0.47058823529411764,
0.0196078431372549,
0.0392156862745098,
0.47058823529411764
] | [
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,
15,
15,
15,
15,
15,
... | 102 | 4 | 0 | [
0,
0,
0
] | [
"ocp10k_5409",
"ocp100k_5409",
"ocp_all_5409"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001069200573399766012766 | 10010692005733997660127662765358187909540744366665413305801068303229276537784889966891915761198008810962204281919484917058655685049596353434213526008121519 | 2025-04-16T16:50:16 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | 1.380625 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7533764399093570110762648 | 7533764399093570110762648381872584403099802072901632007371788377467720046204040515779307930481835011368997935504619768454731803043630028158249102205528479 | 2589148012582377573307388033289986804859516599324273043496615770015744288519337744410961240497648907170919732126715319692509917302929137721671154100304668 | [
[
11.655732154846191,
0,
0
],
[
-2.913933038711548,
8.083185195922852,
-2.913933038711548
],
[
0,
0,
34.96719741821289
]
] | [
[
3.266289283487822e-8,
5.696318626403809,
15.926321983337402
],
[
2.913933038711548,
5.696318626403809,
18.840255737304688
],
[
3.0162890851670454e-8,
1.6547260284423828,
18.840255737304688
],
[
2.913933038711548,
1.6547260284423828,
21.754188537597656
... | [
true,
true,
true
] | Hg16NOPd48 | Hg16NOPd48 | A48B16CD | [
"Hg",
"N",
"O",
"Pd"
] | [
0.24242424242424243,
0.015151515151515152,
0.015151515151515152,
0.7272727272727273
] | [
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
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,
... | 66 | 4 | 0 | [
0,
0,
0
] | [
"ocp10k_19580",
"ocp10k_44523",
"ocp100k_134523",
"ocp100k_109580",
"ocp_all_494851",
"ocp_all_469908"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001043169514103695042524 | 10010431695141036950425247908103511799721604442059472315245654287334472419363977071304122263540913263550110304438280551774561128620082563753233390938537749 | 2025-04-16T15:18:29 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | 0.09889 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1062779951108451377402490 | 10627799511084513774024906423102599326885110549977336677878174140843110314005316263398410863193527810052393876951517188049003935821112304655064393814163250 | 2066816538540707903186962159322194130671501994784389585807863206022706779511508798243549037549316926206213283310158886016507906246661216855132341188433317 | [
[
9.96467113494873,
0,
-1.8883949518203735
],
[
1.8358083963394165,
8.926928520202637,
-0.8560774326324463
],
[
0,
0,
36.364505767822266
]
] | [
[
7.1978373527526855,
0.48689842224121094,
11.74947452545166
],
[
5.100152969360352,
6.4381842613220215,
15.848722457885742
],
[
1.1666593551635742,
3.462541341781616,
20.804046630859375
],
[
10.633820533752441,
5.4643874168396,
12.815987586975098
],
[... | [
true,
true,
true
] | CH2Hg12K12 | CH2Hg12K12 | A12B12C2D | [
"C",
"H",
"Hg",
"K"
] | [
0.037037037037037035,
0.07407407407407407,
0.4444444444444444,
0.4444444444444444
] | [
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
6,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"ocp100k_62197",
"ocp_all_62197"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001018474125548227749505 | 10010184741255482277495054106749969359930152259290945998859303444580328002300107921186024981224101960275081045153572442924738066848571193013053907377073859 | 2025-04-16T18:12:11 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | 0.266263 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3136223351608532143061034 | 31362233516085321430610345133090522731320255744294653972993475371293204536235842429114490923611405490114929980593080434268705529419034908054833636396342 | 1540186551101379917277041921442348128882081932436305539427724898555701399292964154576934534412843189606112729926030944744416687002088325455294488639895624 | [
[
8.901244163513184,
0,
0
],
[
0,
8.897686004638672,
-0.25166454911231995
],
[
0,
0,
34.98137283325195
]
] | [
[
0,
2.4023752212524414,
11.47590446472168
],
[
0,
7.385079383850098,
12.734227180480957
],
[
0,
4.537819862365723,
17.012523651123047
],
[
0,
3.470097541809082,
14.244214057922363
],
[
0,
8.452801704406738,
15.50253677368164
],
[
1... | [
true,
true,
true
] | C2H4Au60O2 | Au30CH2O | A30B2CD | [
"Au",
"C",
"H",
"O"
] | [
0.8823529411764706,
0.029411764705882353,
0.058823529411764705,
0.029411764705882353
] | [
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,
79,
79,
79,
79,
79,
... | 68 | 4 | 0 | [
0,
0,
0
] | [
"ocp10k_26031",
"ocp10k_50974",
"ocp100k_140974",
"ocp100k_116031",
"ocp_all_501302",
"ocp_all_476359"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001079020970697100859239 | 10010790209706971008592392640930700038578933144482140812369956676126219245587249976138695550558707520751899466077749600309302980030897317353079569511868358 | 2025-04-16T15:46:01 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -2.118484 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1162475199180842594620963 | 11624751991808425946209638786844750057129755210959693102907074046385963423607571909984716999490263115126896113091555442051752444683979582808179731152946731 | 11682328553054349186828916477922883531096585981173355101374741823480478597721402789660866764936303602175693367460174473496144306784473385818649317828536350 | [
[
9.702467918395996,
0,
0
],
[
0,
14.41031265258789,
-2.037925958633423
],
[
0,
0,
34.64474105834961
]
] | [
[
4.851233959197998,
11.288078308105469,
11.68410873413086
],
[
4.851233959197998,
3.6025781631469727,
15.080652236938477
],
[
4.851233959197998,
9.366703033447266,
21.194429397583008
],
[
0,
10.327390670776367,
16.43927001953125
],
[
4.85123395919... | [
true,
true,
true
] | C2H2K20O2 | CHK10O | A10BCD | [
"C",
"H",
"K",
"O"
] | [
0.07692307692307693,
0.07692307692307693,
0.7692307692307693,
0.07692307692307693
] | [
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
6,
6,
1,
1,
8,
8
] | 26 | 4 | 0 | [
0,
0,
0
] | [
"ocp100k_82030",
"ocp_all_82030"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001032214630220694625939 | 10010322146302206946259393351396733808106252230358416871644458997278974295860027574107344606731267183138991135699549346747507925088308416760737106818398514 | 2025-04-16T15:14:02 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -3.330367 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8800707536081937272405498 | 8800707536081937272405498860824196181884165733677488751258075213228323094502190968172286414189284346527474937496219358420721294314817308233913117761563380 | 521226237875449369649048636460436535196547287287573042645681568300568724767271918067754583411010804270927886359085295247223371532467992855273621368350928 | [
[
13.665054321289062,
0,
0
],
[
-13.243276596069336,
14.118490219116211,
7.215920925140381
],
[
0,
0,
36.07960510253906
]
] | [
[
3.048793573157127e-8,
13.494242668151855,
27.236719131469727
],
[
-4.5768513679504395,
13.299701690673828,
29.040699005126953
],
[
-9.088203430175781,
13.688783645629883,
29.040699005126953
],
[
-6.965239524841309,
11.914739608764648,
27.236719131469727
... | [
true,
true,
true
] | C2H3Cl48Sc30 | C2Cl48H3Sc30 | A48B30C3D2 | [
"C",
"Cl",
"H",
"Sc"
] | [
0.024096385542168676,
0.5783132530120482,
0.03614457831325301,
0.3614457831325301
] | [
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,
... | 83 | 4 | 0 | [
0,
0,
0
] | [
"ocp10k_3266",
"ocp100k_3266",
"ocp_all_3266"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001019573763289086926364 | 10010195737632890869263649089305792558534326500217840040153005700557747921058508501585512534258622203150761006228061654980053985712798754823476689286154314 | 2025-04-16T15:45:08 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -2.205526 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3119856054877738929566337 | 3119856054877738929566337520396842010530240752910608624159748828329808057054124715472403146353111018487866578659869615289949856643488247828683316396329176 | 7355031247168776808687255087875194606469607501795095186386174616023309541344248458710333246885212833928204977167349471961191558042382049833696942166746346 | [
[
9.20008373260498,
0,
-2.3887429237365723
],
[
3.6697092056274414,
7.3523125648498535,
1.5262231826782227
],
[
0,
0,
37.8222541809082
]
] | [
[
4.3889994621276855,
4.697310924530029,
16.378629684448242
],
[
5.612236022949219,
7.1480817794799805,
14.786134719848633
],
[
3.1657631397247314,
2.246540069580078,
17.97112464904785
],
[
3.570640802383423,
5.105772495269775,
13.226776123046875
],
[
... | [
true,
true,
true
] | C2H2Hf36N36O | C2H2Hf36N36O | A36B36C2D2E | [
"C",
"H",
"Hf",
"N",
"O"
] | [
0.025974025974025976,
0.025974025974025976,
0.4675324675324675,
0.4675324675324675,
0.012987012987012988
] | [
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,
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
] | [
"ocp100k_51760",
"ocp_all_51760"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001046675152566137851834 | 10010466751525661378518346236676323413393541559960173223197548504354343160989355103232604591572817687160531539975734071998683385298135438857516276933541003 | 2025-04-16T18:12:42 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -5.886522 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2098125397309030749239013 | 209812539730903074923901323267011743666052577832914787128584961662418737869586566528544786738583814411401426064191232181024402960866499317867515368396065 | 12858937816308741929756037693614287755511190488769524916777032454435478726180245329253406756305250847363502134241841090041690391210521549882188989374313832 | [
[
8.701366424560547,
0,
0
],
[
4.350683212280273,
7.535604000091553,
0
],
[
0,
0,
31.97085952758789
]
] | [
[
0,
0,
20.121273040771484
],
[
4.350682735443115,
2.5118680000305176,
13.016637802124023
],
[
2.1753416061401367,
1.2559340000152588,
16.568954467773438
],
[
2.1753416061401367,
3.7678020000457764,
20.121273040771484
],
[
6.526024341583252,
6.... | [
true,
true,
true
] | C2H2Hf12Ni12Sn12 | CHHf6Ni6Sn6 | A6B6C6DE | [
"C",
"H",
"Hf",
"Ni",
"Sn"
] | [
0.05,
0.05,
0.3,
0.3,
0.3
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
6,
6,
1,
1
] | 40 | 5 | 0 | [
0,
0,
0
] | [
"ocp100k_99339",
"ocp_all_99339"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001029361376703150779242 | 10010293613767031507792420064338582711439997703587634394261021391844513304347181776445289240444380290544848456315912538893097580637254715730507267526630695 | 2025-04-16T17:52:43 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -3.193214 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2725209914005191559465174 | 2725209914005191559465174299768508863452590512637679210870145297851185293933592431082837902543404251365329242527669763533960404738518040626006382800405855 | 11361179735008181933973763918578758446030506620210391899618962316671856906876109256815247482687371779984016470756458663679462709451775428889600812517891480 | [
[
21.724836349487305,
0,
3.5286803245544434
],
[
6.610741138458252,
8.883932113647461,
-1.3086453676223755
],
[
0,
0,
51.28789138793945
]
] | [
[
18.238323211669922,
0.9243629574775696,
34.249725341796875
],
[
12.33396053314209,
7.5873122215271,
27.22991180419922
],
[
21.54369354248047,
5.366329193115234,
25.047422409057617
],
[
9.028590202331543,
3.14534592628479,
19.336252212524414
],
[
... | [
true,
true,
true
] | C2H4ORb32 | C2H4ORb32 | A32B4C2D | [
"C",
"H",
"O",
"Rb"
] | [
0.05128205128205128,
0.10256410256410256,
0.02564102564102564,
0.8205128205128205
] | [
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
6,
6,
1,
1,
1,
1,
8
] | 39 | 4 | 0 | [
0,
0,
0
] | [
"ocp10k_4328",
"ocp100k_4328",
"ocp_all_4328"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001119360715379632666684 | 10011193607153796326666841947784987977464789075501665085513507123321609228640195172112681299484780219091652916903552454225069135560918865219916502870746967 | 2025-04-16T16:32:15 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -2.834782 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1807126007215048194480244 | 1807126007215048194480244499745736715895103307498793078887276552590876225306303756426383724213037393086160823774188260317010757622866862903852844760899512 | 10987738593969470674879981484957509315133341517107453494546809335596572127623998978629062875236045998416978480681780426646163569483192003006161088967678880 | [
[
12.291760444641113,
0,
0
],
[
0,
14.77466869354248,
-8.454395294189453
],
[
0,
0,
33.81758117675781
]
] | [
[
0.8056603074073792,
12.326422691345215,
7.397595405578613
],
[
5.340219497680664,
2.4482460021972656,
13.738391876220703
],
[
3.8786003589630127,
9.835580825805664,
7.397595405578613
],
[
2.267279624938965,
4.939088344573975,
13.738391876220703
],
[
... | [
true,
true,
true
] | C2HCa32Cu16O | C2Ca32Cu16HO | A32B16C2DE | [
"C",
"Ca",
"Cu",
"H",
"O"
] | [
0.038461538461538464,
0.6153846153846154,
0.3076923076923077,
0.019230769230769232,
0.019230769230769232
] | [
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,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
6,
6,
1,
8
] | 52 | 5 | 0 | [
0,
0,
0
] | [
"ocp100k_86403",
"ocp_all_86403"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001122558784409855620583 | 10011225587844098556205834510302868459326612607571814947207399279931856431521286211259562911705458502659794222979997111868411736605083874085787175312844068 | 2025-04-16T18:57:08 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -3.384099 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3750543705044601655232177 | 375054370504460165523217788889628174450586192129584761471720230104982888749770648345645320572221859898564943206841959549071629544952959634762347391351268 | 8890086080622451987118364760887098913501397684460205762817552889439483380780953519199046383513230219665774445958445663512800145849583112235509579528076953 | [
[
11.659769058227539,
0,
0
],
[
-3.886589765548706,
8.677298545837402,
-0.482072114944458
],
[
0,
0,
31.334688186645508
]
] | [
[
3.8541823954574284e-8,
0.8436262011528015,
17.79649543762207
],
[
1.943294882774353,
1.8077703714370728,
19.483747482299805
],
[
3.724552755102195e-8,
4.218131065368652,
15.868206977844238
],
[
-1.3425927036792018e-9,
3.495023012161255,
18.51960372924804... | [
true,
true,
true
] | C2H2Ir72O | C2H2Ir72O | A72B2C2D | [
"C",
"H",
"Ir",
"O"
] | [
0.025974025974025976,
0.025974025974025976,
0.935064935064935,
0.012987012987012988
] | [
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
... | 77 | 4 | 0 | [
0,
0,
0
] | [
"ocp100k_71269",
"ocp_all_71269"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001168587467638185532900 | 10011685874676381855329001761698213001598461740555608368829567528396968866993427394902588698229987133692194882028537059329752437646813138000975310652095204 | 2025-04-16T17:07:03 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | 1.203489 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2848655041059930135550141 | 2848655041059930135550141962213506856366303751151227039374683070852288602236818036921031967735773991875833451013263675003374020213455244209243644712457162 | 9445975699278716805609598997930988754906814827312913786477169152339247274305907611627301493095578747523643306230119968945693641610176278230333111389197965 | [
[
11.12502384185791,
0,
0
],
[
0,
11.799869537353516,
3.9332897663116455
],
[
0,
0,
31.466318130493164
]
] | [
[
0,
8.849902153015137,
16.224821090698242
],
[
0,
4.916612148284912,
20.158109664916992
],
[
0,
0.9833224415779114,
16.224821090698242
],
[
0,
6.8832573890686035,
22.124755859375
],
[
0,
2.949967384338379,
18.191465377807617
],
[
0... | [
true,
true,
true
] | HAu12N2OZr36 | Au12HN2OZr36 | A36B12C2DE | [
"Au",
"H",
"N",
"O",
"Zr"
] | [
0.23076923076923078,
0.019230769230769232,
0.038461538461538464,
0.019230769230769232,
0.6923076923076923
] | [
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,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
7,
7,
1,
8
] | 52 | 5 | 0 | [
0,
0,
0
] | [
"ocp100k_67317",
"ocp_all_67317"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001166541146965237090513 | 10011665411469652370905135937280369453930029165222438640564075680187152418375458664231525571726731990811493100417110720500820715062245310053211917607606687 | 2025-04-16T16:32:22 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -6.388952 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9339883246937833215920608 | 9339883246937833215920608946378315029391638085880414820437639773651764739712472982018562839395555873954221756148782162649555327991866015039831399485904253 | 11830923280642958831353380696152170864337432741666355671810038089555975631983950312302642137822980085869468087809286020953713338425025415269951093276901504 | [
[
10.053563117980957,
0,
0
],
[
0,
9.785189628601074,
-4.541476249694824
],
[
0,
0,
37.75702667236328
]
] | [
[
1.6755938529968262,
0.4901719391345978,
23.279739379882812
],
[
1.6755938529968262,
2.936469316482544,
19.44744110107422
],
[
4.1889848709106445,
1.7133206129074097,
18.66666030883789
],
[
4.1889848709106445,
4.159617900848389,
20.228221893310547
],
... | [
true,
true,
true
] | C34H4OV64 | C34H4OV64 | A64B34C4D | [
"C",
"H",
"O",
"V"
] | [
0.3300970873786408,
0.038834951456310676,
0.009708737864077669,
0.6213592233009708
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
... | 103 | 4 | 0 | [
0,
0,
0
] | [
"ocp100k_43554",
"ocp_all_43554"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001154234576826069095818 | 10011542345768260690958181982304955427429895949347945648568970423065756760064819485712834171073629043793100252079112896242202217686506411503182735029322041 | 2025-04-16T19:03:17 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -3.285713 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3333389358948318553103833 | 3333389358948318553103833132053842874433198763888366626630130326835973337842057070102390552790632774393730187901309591182518731797425143861558708111272050 | 8298072776561778057515357315307049077456972035462602677867149300534632538019053752132546413306700381689161082353350774415830404318850861786882291994570283 | [
[
9.771239280700684,
0,
0
],
[
3.257079601287842,
11.724857330322266,
-1.0328872203826904
],
[
0,
0,
31.420129776000977
]
] | [
[
1.628539800643921,
5.673520088195801,
13.351269721984863
],
[
3.257079601287842,
0.9835774302482605,
16.90643882751465
],
[
3.257079601287842,
2.1560630798339844,
19.945161819458008
],
[
3.257079601287842,
11.535948753356934,
12.834826469421387
],
[
... | [
true,
true,
true
] | C2H5Cu18OZr36 | C2Cu18H5OZr36 | A36B18C5D2E | [
"C",
"Cu",
"H",
"O",
"Zr"
] | [
0.03225806451612903,
0.2903225806451613,
0.08064516129032258,
0.016129032258064516,
0.5806451612903226
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
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,
... | 62 | 5 | 0 | [
0,
0,
0
] | [
"ocp100k_69359",
"ocp_all_69359"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001125471343551753656034 | 10011254713435517536560344169579088615095619888678035034884024288475998838643085635880254946096117580214219660416243791756644650240597557317235990596166595 | 2025-04-16T20:18:09 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -2.748652 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4557374763811623772608674 | 4557374763811623772608674501478813328317053271699945049134329450267425773435172352194747362162659150067897539758016906753450103138999716417053944850358739 | 11930619958649512125982357373089230025951408572632441087683212284823099886666315181752602665414780937107004190337205356664826508088063675397792430100911174 | [
[
9.937262535095215,
0,
0
],
[
0,
9.937262535095215,
6.920693874359131
],
[
0,
0,
38.06381607055664
]
] | [
[
0,
9.596029281616211,
27.467830657958984
],
[
6.776425838470459,
3.492838144302368,
24.007484436035156
],
[
8.802703857421875,
7.788234710693359,
29.1980037689209
],
[
1.1345592737197876,
1.4665601253509521,
22.277311325073242
],
[
3.160837173461... | [
true,
true,
true
] | C2H2OSb24V30 | C2H2OSb24V30 | A30B24C2D2E | [
"C",
"H",
"O",
"Sb",
"V"
] | [
0.03389830508474576,
0.03389830508474576,
0.01694915254237288,
0.4067796610169492,
0.5084745762711864
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
... | 59 | 5 | 0 | [
0,
0,
0
] | [
"ocp10k_12548",
"ocp10k_37491",
"ocp100k_127491",
"ocp100k_102548",
"ocp_all_487819",
"ocp_all_462876"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001127706125581040970444 | 10011277061255810409704446395649359352378551779887642914136596583447701333896791746960572962682686199253198852671373408763817575418938844337903632727653819 | 2025-04-16T21:43:16 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | 3.37708 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4226704338444723131763525 | 4226704338444723131763525095846686433218374371369227521111176160992602899713243487581483849583535052082464537542744683301592413759290912279070280058045407 | 8305427748334707517381188568789051213719098833607103472457058145417068131434856837935723497909558931236842935301054200568295644886173055821618952661498570 | [
[
9.675046920776367,
0,
-0.25240105390548706
],
[
0,
11.030182838439941,
0
],
[
0,
0,
36.268836975097656
]
] | [
[
0.4535178244113922,
1.3787728548049927,
19.25598907470703
],
[
1.965243935585022,
4.136318683624268,
16.949748992919922
],
[
3.779315233230591,
4.136318683624268,
21.4360294342041
],
[
3.4769699573516846,
1.3787728548049927,
14.643508911132812
],
[
... | [
true,
true,
true
] | NO2Pt48V16 | NO2Pt48V16 | A48B16C2D | [
"N",
"O",
"Pt",
"V"
] | [
0.014925373134328358,
0.029850746268656716,
0.7164179104477612,
0.23880597014925373
] | [
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
23,
23,
23,
23,
23,
... | 67 | 4 | 0 | [
0,
0,
0
] | [
"ocp100k_32539",
"ocp_all_32539"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
End of preview. Expand in Data Studio
Cite this dataset
Chanussot, L., Das, A., Goyal, S., Lavril, T., Shuaibi, M., Riviere, M., Tran, K., Heras-Domingo, J., Ho, C., Hu, W., Palizhati, A., Sriram, A., Wood, B., Yoon, J., Parikh, D., Zitnick, C. L., and Ulissi, Z. JARVIS Open Catalyst 100K. ColabFit, 2023. https://doi.org/10.60732/ae1c7e2f
Cite this dataset
Chanussot, L., Das, A., Goyal, S., Lavril, T., Shuaibi, M., Riviere, M., Tran, K., Heras-Domingo, J., Ho, C., Hu, W., Palizhati, A., Sriram, A., Wood, B., Yoon, J., Parikh, D., Zitnick, C. L., and Ulissi, Z. JARVIS Open Catalyst 100K. ColabFit, 2023. https://doi.org/10.60732/ae1c7e2fThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_armtbsouma25_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
JARVIS Open Catalyst 100K
Description
The JARVIS_Open_Catalyst_100K dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This subset contains configurations from the 100K training, rest validation and test dataset from the Open Catalyst Project (OCP). JARVIS is a set of tools and datasets built to meet current materials design challenges.
Dataset authors
Lowik Chanussot, Abhishek Das, Siddharth Goyal, Thibaut Lavril, Muhammed Shuaibi, Morgane Riviere, Kevin Tran, Javier Heras-Domingo, Caleb Ho, Weihua Hu, Aini Palizhati, Anuroop Sriram, Brandon Wood, Junwoong Yoon, Devi Parikh, C. Lawrence Zitnick, Zachary Ulissi
Publication
https://doi.org/10.1021/acscatal.0c04525
Original data link
https://figshare.com/ndownloader/files/40902845
License
CC-BY-4.0
Number of unique molecular configurations
124929
Number of atoms
9719646
Elements included
Ag, Al, As, Au, B, Bi, C, Ca, Cd, Cl, Co, Cr, Cs, Cu, Fe, Ga, Ge, H, Hf, Hg, In, Ir, K, Mn, Mo, N, Na, Nb, Ni, O, Os, P, Pb, Pd, Pt, Rb, Re, Rh, Ru, S, Sb, Sc, Se, Si, Sn, Sr, Ta, Tc, Te, Ti, Tl, V, W, Y, Zn, Zr
Properties included
energy
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
- Downloads last month
- 6