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_1000036938732805766365378 | 10000369387328057663653783977127452280929814327931653603687891149607465203437109418913308133022998561363959614865017932639954773757297077848591624509312502 | 2025-04-16T16:06:23 | DS_5ar73nonq6l1_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | -1.49794 | null | null | null | null | null | CO_3746712536546797483894515 | 3746712536546797483894515325318822997449672204147978068450270681240325248947252253413576765075624041898272795616426370701777784508708515072111058859447786 | 6065867978337818833471946350466332521389838641823312389703022469619945526418426251848664410334187036519465848723522978701740998540330479730359202461783748 | [
[
4.632696721497225,
0,
2.674950212720874
],
[
1.5447766600299067,
4.3676990713886354,
2.6746790093444743
],
[
0,
0,
5.35033294
]
] | [
[
4.632692088800503,
0,
2.674952888103601
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[
3.0887428682369475,
2.183853903393389,
5.349975729996017
],
[
4.63311121361873,
3.275778671240548,
8.024987671844114
],
[
1.5443729780785043,
1.0919247678471589,
2.67499856579949
]
] | [
true,
true,
true
] | AuBiPu2 | AuBiPu2 | A2BC | [
"Au",
"Bi",
"Pu"
] | [
0.25,
0.25,
0.5
] | [
94,
94,
83,
79
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"megnet-mp-2019-04-01_103456"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000076947144132251460187 | 10000769471441322514601871284175234576953601508366416490827854554363622900543174733029677848165136913884814937823484614325081151378484662789274701886041085 | 2025-04-16T17:45:47 | DS_5ar73nonq6l1_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | -16.089553 | null | null | null | null | null | CO_6951265334806661407111078 | 695126533480666140711107821965881475264786800764770115054131269206602873859854529539496482251175539253767672357419193348014157405452921412159617279767857 | 745917197143512135206259808056122131755952233439118840315060023882444321540662554670388634961493002340234256931859731293450180331807103877437223967406979 | [
[
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2.5435528499478155e-16
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[
6.680040239354724e-16,
4.15393704,
2.5435528499478155e-16
],
[
0,
0,
9.17486825
]
] | [
[
3.1154527800000005,
3.11545278,
7.7636817644675
],
[
1.0384842600000002,
1.03848426,
1.4111864855325
],
[
1.0384842600000004,
3.11545278,
4.587434125
],
[
3.11545278,
1.03848426,
4.587434125
],
[
3.1154527800000005,
3.11545278,
3.02485313... | [
true,
true,
true
] | As2F2Sr2Zn2 | AsFSrZn | ABCD | [
"As",
"F",
"Sr",
"Zn"
] | [
0.25,
0.25,
0.25,
0.25
] | [
38,
38,
30,
30,
33,
33,
9,
9
] | 8 | 4 | 0 | [
0,
0,
0
] | [
"megnet-mp-2019-04-01_71227"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000072492971460273735356 | 10000724929714602737353565911162738142754641651447817569003730524831485953816437899273756955254465462540321466015199653223518253173535681035000778579556706 | 2025-04-16T22:04:30 | DS_5ar73nonq6l1_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | -58.385318 | null | null | null | null | null | CO_1288337337720867598901677 | 128833733772086759890167771035014670081383728712395109141546415370728315649742481886693028082008684898562654564590461014300887385908459187073563304709999 | 5221198637970480681667372639490262649290834941320683908389942632141459091690595913473998167838291588792976903467713051370586509918834733725504781641714715 | [
[
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[
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],
[
0,
0,
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]
] | [
[
2.799416308501384,
3.139062984338433,
1.9561732750000005
],
[
5.393904103006674,
0.3394320586183555,
1.9561732750000005
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[
2.654051578633395,
2.4840835187394132,
5.868519825000001
],
[
0.06927690967052803,
5.351905039440365,
5.868519825000001
],
[
... | [
true,
true,
true
] | Fe4LaO12Sm3 | Fe4LaO12Sm3 | A12B4C3D | [
"Fe",
"La",
"O",
"Sm"
] | [
0.2,
0.05,
0.6,
0.15
] | [
57,
62,
62,
62,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | 0 | [
0,
0,
0
] | [
"megnet-mp-2019-04-01_35138"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000025513730682873894969 | 10000255137306828738949691133575882048193743417105043420830312135681092456268956970757805252683854405250775789289084694654078735361301082821332815599185275 | 2025-04-16T16:50:24 | DS_5ar73nonq6l1_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | -101.302329 | null | null | null | null | null | CO_6566100803624843021233999 | 6566100803624843021233999201491555129322020961776905997437779975186071011397046367287771416456454504163429617486327152359071185306808452910996988963736958 | 1275186324311721743946767878049413865927030406510409246905224588652364889615152419799501335546351683779152072794344988610537368259836258251699997830838093 | [
[
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0,
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],
[
3.1848703633187587e-15,
19.80489712,
1.2127001932725316e-15
],
[
0,
0,
5.48278243
]
] | [
[
0.9578410503711405,
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],
[
5.4380465302776795,
17.41480252576416,
2.5104043793601014
],
[
8.00256990944194,
7.512353965764159,
3.816149488313716
],
[
3.5223644295354,
2.39009459423584,
1.70729819908911
],
[
4.5... | [
true,
true,
true
] | C12K4O40U4 | C3KO10U | A10B3CD | [
"C",
"K",
"O",
"U"
] | [
0.2,
0.06666666666666667,
0.6666666666666666,
0.06666666666666667
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92,
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92,
6,
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6,
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8,
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8,
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60 | 4 | 0 | [
0,
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] | [
"megnet-mp-2019-04-01_51309"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000045196124136228279992 | 10000451961241362282799927095765532542655511994889765915712968363840900654554809881192464222277127763114663295868104723724191605972834380204971925798817894 | 2025-04-16T18:20:07 | DS_5ar73nonq6l1_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | -5.296079 | null | null | null | null | null | CO_9658617127190282032884388 | 9658617127190282032884388283525677002220732259857300581639814401496619997048400228604222049198883933523320217245790176843230882928182497182696913541448984 | 11542940105858821974237656373696984089473916299383237108955298280081371893205951586442680586624817905187628812496233789339281760536839745596159071516176809 | [
[
4.56268856071068,
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],
[
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3.9709375952114203,
-0.5584227083251064
],
[
0,
0,
18.91932626
]
] | [
[
4.528761835929975,
0.019783211099343296,
0.8356079154150556
],
[
1.8722625123543044,
1.5688300832409374,
3.621684135250614
],
[
-0.869285158428557,
3.167469995009127,
7.102662469661047
],
[
3.2002738290262576,
0.7944456299859728,
11.690266054663681
],
... | [
true,
true,
true
] | Cd5STe4 | Cd5STe4 | A5B4C | [
"Cd",
"S",
"Te"
] | [
0.5,
0.1,
0.4
] | [
48,
48,
48,
48,
48,
52,
52,
52,
52,
16
] | 10 | 3 | 0 | [
0,
0,
0
] | [
"megnet-mp-2019-04-01_35351"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000025082375151781349222 | 10000250823751517813492227360950448170121237917641967666959069559097931599540149406044641913009647373124714977832681732651400703921182741251701875831853495 | 2025-04-16T18:44:29 | DS_5ar73nonq6l1_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | -9.674225 | null | null | null | null | null | CO_4042563725806311818592369 | 4042563725806311818592369671782443478582754173213715708006950033465543486368790635048905369917559336424864111882288294153728033655362679266592244771568243 | 3510546705276843784779432733273226115334349838264895539458001147275390788157168034891770492136203285062585519809369998117605887667396439653401644489509300 | [
[
3.765993646502785,
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],
[
-2.41052327068475e-16,
3.93668325,
2.41052327068475e-16
],
[
0,
0,
5.80570737
]
] | [
[
1.3442977940746947,
0.9337458367507501,
3.649618049450873
],
[
2.4216958524280905,
2.9020874617507504,
6.574633189356247
],
[
0.14693400811195265,
0.40019928251175,
0.3989093863332986
],
[
3.6190596383908322,
2.3685409075117505,
9.82534185247382
],
[... | [
true,
true,
true
] | H2K2O2 | HKO | ABC | [
"H",
"K",
"O"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
19,
19,
1,
1,
8,
8
] | 6 | 3 | 0 | [
0,
0,
0
] | [
"megnet-mp-2019-04-01_131765"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000078280156525543064583 | 10000782801565255430645838327265175942711659372229371758873181826180599798066578913903771459496610898313040708556904985116423633150949140174649616398535678 | 2025-04-16T17:41:23 | DS_5ar73nonq6l1_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | 2.363312 | null | null | null | null | null | CO_1346323990512275574332090 | 1346323990512275574332090714386752104638552403437059589527803098213299694188731533593257135070662235599719581541086088552874762529699919565990959492930951 | 10679815985789940272439338225291234930068857689122694775059980815595071759264000244083239519816592122193998864830210420270605772144507178980619854245330222 | [
[
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0,
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],
[
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6.077101517410817,
5.041259650872199e-16
],
[
0,
0,
3.77573488
]
] | [
[
2.6214852035737377,
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],
[
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],
[
1.3049263599133598,
0.37904705294546487,
2.83180116
],
[
-2.2826265461116413,
4.304222614635043,
2.8318011600000004
],
[
... | [
true,
true,
true
] | CMg6Ni | CMg6Ni | A6BC | [
"C",
"Mg",
"Ni"
] | [
0.125,
0.75,
0.125
] | [
12,
12,
12,
12,
12,
12,
28,
6
] | 8 | 3 | 0 | [
0,
0,
0
] | [
"megnet-mp-2019-04-01_92654"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000023668316595128839921 | 10000236683165951288399219655104982705877737633967451349497946907159248751358818630543408869367096184176827383202173107282144514131080978024003566716471369 | 2025-04-16T16:46:17 | DS_5ar73nonq6l1_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | -4.11102 | null | null | null | null | null | CO_3560713511424289452334982 | 3560713511424289452334982647716013453644977574506425735376831643788995705543134002141001897981977550166185790938186681720070708788620123330105159763823708 | 10819336659083188632225885717574839829881053813671605057426077910336850697358658494833968013910498290758815377147829519879926157872258255678908175814683848 | [
[
5.50448891,
0,
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],
[
-0.0011078114368919052,
6.544363637496016,
-3.7776723631085116
],
[
0,
0,
7.55534448
]
] | [
[
1.9021252770432182,
2.1810793356501224,
3.7778887851805996
],
[
3.601255885034412,
4.36290909166401,
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],
[
0,
0,
0
],
[
-0.0005539057184459526,
3.272181818748008,
1.888836058445744
],
[
-0.0005539057184459526,
3.2721818187... | [
true,
true,
true
] | Hg2Pt4Se6 | HgPt2Se3 | A3B2C | [
"Hg",
"Pt",
"Se"
] | [
0.16666666666666666,
0.3333333333333333,
0.5
] | [
80,
80,
78,
78,
78,
78,
34,
34,
34,
34,
34,
34
] | 12 | 3 | 0 | [
0,
0,
0
] | [
"megnet-mp-2019-04-01_2215"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000077796347729509470946 | 10000777963477295094709467714903518827043162461768454071174558773142357909316972019634430167618705125498253853046408635227271508524117500000376897132498132 | 2025-04-16T18:09:42 | DS_5ar73nonq6l1_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | -19.838808 | null | null | null | null | null | CO_1065289640729238904656346 | 10652896407292389046563461418737370139616644123822502253728823276435526661006318337770714626660338843124316472422051558093867283793236803904413722294159425 | 5295539333123114722888915067888836396921957683317254350145066886595722805918855163242738544775639552390412109021945663323085566248905015969235830489943710 | [
[
3.896922198039529,
0,
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],
[
-4.121762530857083,
3.854786348775741,
-0.4900993246533137
],
[
0,
0,
7.74299566
]
] | [
[
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],
[
1.56802286952823,
2.162959168161556,
-2.2921151358040976
],
[
-2.119269878913476,
2.003575316998725,
5.456069888208026
],
[
-4.069237200800935,
3.8085751700266175,
7.245710434568654
],
... | [
true,
true,
true
] | MnO6WZn2 | MnO6WZn2 | A6B2CD | [
"Mn",
"O",
"W",
"Zn"
] | [
0.1,
0.6,
0.1,
0.2
] | [
25,
30,
30,
74,
8,
8,
8,
8,
8,
8
] | 10 | 4 | 0 | [
0,
0,
0
] | [
"megnet-mp-2019-04-01_9318"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000040394848320963104494 | 10000403948483209631044947402520226747332393746892145846825200210454812140798203589898963398687934676085911125188859076892220515769946265903036219101507629 | 2025-04-16T21:21:56 | DS_5ar73nonq6l1_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | -24.184491 | null | null | null | null | null | CO_9254119661855882645174406 | 9254119661855882645174406807115837864985866359447138567757127996815182189238988251645145467170451865869817470217439379777910346769494150928038015452262253 | 3673853570279075661369601116205242641478372370878387058078132797712663136146220019706814749443021073943212310778006799623025866987208188882857525603044159 | [
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[
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true,
true,
true
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"Cl",
"Fe",
"O",
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0.09090909090909091,
0.18181818181818182,
0.45454545454545453,
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38,
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PO_1000002650996072383960442 | 10000026509960723839604428735428153413965160353532442783446516841579202495125200097617606789008491378052929271349541496424511210246334959713653620693095300 | 2025-04-16T16:28:13 | DS_5ar73nonq6l1_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | -16.400124 | null | null | null | null | null | CO_9694363737969445987040988 | 9694363737969445987040988499383851378261021098781401781893271449176498289506162770683981138892866173552135514215842936364110512245848952322077203507625541 | 6223503002328181025474722419032662435917914200436091112879821438239835228114307867487141923107690024621775792432955886230125640171180203960715949902141616 | [
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[
0.878365022650791,
1.1669390597544211,
3.0874277522213363
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... | [
true,
true,
true
] | KLiO4Zn3 | KLiO4Zn3 | A4B3CD | [
"K",
"Li",
"O",
"Zn"
] | [
0.1111111111111111,
0.1111111111111111,
0.4444444444444444,
0.3333333333333333
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19,
3,
30,
30,
30,
8,
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8
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PO_1000046407077463991539783 | 10000464070774639915397830630136505974020416896117147413193815796250766833529389009894978095572860851008817490501870711130180643912679506668434707405896549 | 2025-04-16T16:32:07 | DS_5ar73nonq6l1_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | 0.092382 | null | null | null | null | null | CO_9672535875796947785271379 | 9672535875796947785271379193903757096702781847766893708378434242838149893244553404797882432258036397849248394182754182834254335215805799304403947847871130 | 10688159089467121416222570458702926872684350807507821420760876977372964911899697073932284346054267762058030661799006051891345664660522827929525626637475775 | [
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[
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] | [
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0,
0.8401822534122003
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[
1.19638291,
0,
4.3167778465878
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] | [
true,
true,
true
] | Al2Mg2 | AlMg | AB | [
"Al",
"Mg"
] | [
0.5,
0.5
] | [
12,
12,
13,
13
] | 4 | 2 | 0 | [
0,
0,
0
] | [
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PO_1000095026915441031428541 | 10000950269154410314285419507608716408102972250607865894214605919087224672991611824949967301969986271305342150014661586892989923875503332295543587089675725 | 2025-04-16T15:23:03 | DS_5ar73nonq6l1_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | -100.429547 | null | null | null | null | null | CO_1322558194121018481483965 | 13225581941210184814839656177498733407984412996911198368975984585314682849660618161350751987419312876561221486775884124915753563852088405092252974614245 | 702908523116834743461230039752125475698112272360636867203732696126194818358411346899611043101813029774486637487788644965317916749858525311476452858248720 | [
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[
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[
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[
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... | [
true,
true,
true
] | Cu4O24Ta8 | CuO6Ta2 | A6B2C | [
"Cu",
"O",
"Ta"
] | [
0.1111111111111111,
0.6666666666666666,
0.2222222222222222
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73,
73,
73,
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73,
73,
73,
73,
29,
29,
29,
29,
8,
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 36 | 3 | 0 | [
0,
0,
0
] | [
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] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000081623672918660607958 | 10000816236729186606079581618096141256495766952621927210836399824412110830675346073202444804943707047872310935922274947899927668425178754011658422033661364 | 2025-04-16T15:46:01 | DS_5ar73nonq6l1_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | 0.122211 | null | null | null | null | null | CO_9454942939364292640123710 | 9454942939364292640123710455249321265044344193754787969934404778524113693428938269917462971999613988920905237522636072050193656736960688599916298958145331 | 8070140035241962431487796526826773565803216013292296405255885601995446388970469056971959878946760256051495311592085002731030610765306128775514530883765502 | [
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[
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[
0,
0,
3.83213763
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] | [
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1.5644636343385796,
3.832137633475364
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[
0,
0,
0
]
] | [
true,
true,
true
] | SSe | SSe | AB | [
"S",
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] | [
0.5,
0.5
] | [
34,
16
] | 2 | 2 | 0 | [
0,
0,
0
] | [
"megnet-mp-2019-04-01_34079"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000094899703831650401670 | 10000948997038316504016709814734778673446321366913708812015412908889189405392258164428271278930248591547507891875264940888026702172674634535249865011066276 | 2025-04-16T17:18:49 | DS_5ar73nonq6l1_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | -69.811842 | null | null | null | null | null | CO_1028278669970040355156698 | 10282786699700403551566981971043589116654890146006687234867063579276240439829745943466237284308417200894943848688926490213026266563296930834204630840645023 | 8323035315790620244979772522090486644344300841362826627693140661133413766045409204278287141719204017170432367562097851567002151647824590217149211239222674 | [
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[
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[
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12.02430755
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] | [
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[
2.8880410924792095,
1.7237282097933204,
12.800125091884382
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... | [
true,
true,
true
] | B4Ba2Na2O12Sc2 | B2BaNaO6Sc | A6B2CDE | [
"B",
"Ba",
"Na",
"O",
"Sc"
] | [
0.18181818181818182,
0.09090909090909091,
0.09090909090909091,
0.5454545454545454,
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11,
11,
21,
21,
5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 5 | 0 | [
0,
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0
] | [
"megnet-mp-2019-04-01_62186"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000073519295800634062530 | 10000735192958006340625301789124185089978171226023791204773517622572179967944961517878047598460113603566477927742696828309924901309287438104658400830618871 | 2025-04-16T16:10:07 | DS_5ar73nonq6l1_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | -28.196716 | null | null | null | null | null | CO_8880533400906799891257483 | 8880533400906799891257483248770284342880178145469342218616788436072696102262920755613397388378973822388019363601136061746255219788815485043169902260280758 | 1464375876734867075907362646440537100936254517029458296868290715252325593788694458232673806935476539518029463498728926667247175642911630819868430626214750 | [
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[
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[
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] | [
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[
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[
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[
3.604718748241226,
2.3981608207533784,
7.561979347956483
],
[
... | [
true,
true,
true
] | K4N6NiO12 | K4N6NiO12 | A12B6C4D | [
"K",
"N",
"Ni",
"O"
] | [
0.17391304347826086,
0.2608695652173913,
0.043478260869565216,
0.5217391304347826
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19,
19,
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28,
7,
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7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 23 | 4 | 0 | [
0,
0,
0
] | [
"megnet-mp-2019-04-01_101048"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000250512175286742312182 | 10002505121752867423121820677983323838271019928993787280298473904714770988947590820402976452524977279080555357860888889280829710498200383873445693832040034 | 2025-04-16T18:28:20 | DS_5ar73nonq6l1_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | -3.681636 | null | null | null | null | null | CO_2319594008911103859765880 | 2319594008911103859765880461668426733620118002606789199094896816711544128025483114901384000529984031137293930182619735574385770108191519058726457126888039 | 9122194379786183865486485460354247981429751689581290715957192106886284774140037829232836473451286249700711319704206836097780207810802916247518307496121063 | [
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[
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3.88144503,
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[
0,
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] | [
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[
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[
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[
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[
3.1209198331089063e-16,
1.940722515,
1.5006878863897801
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[
1.940722... | [
true,
true,
true
] | Cu4S3Tl | Cu4S3Tl | A4B3C | [
"Cu",
"S",
"Tl"
] | [
0.5,
0.375,
0.125
] | [
81,
29,
29,
29,
29,
16,
16,
16
] | 8 | 3 | 0 | [
0,
0,
0
] | [
"megnet-mp-2019-04-01_84678"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000254368721020334395401 | 10002543687210203343954010737876104242730175221140780145607898489061589319657128884437938434116102447470137582747671752141152627680440718005063491610318083 | 2025-04-16T20:30:11 | DS_5ar73nonq6l1_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | -50.691337 | null | null | null | null | null | CO_3919415686562124609343998 | 3919415686562124609343998470674362845969981784068067819158017369222118153935668656255561607946798934735775169828189827937144515478689693636910533358498863 | 639225405276533508842812296880315532921637633440892040274883265016108166718157140226476498742577092192449595524856157230704153147245272451834563545195526 | [
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[
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[
0,
0,
11.4816421
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] | [
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[
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[
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],
[
2.168112695319936,
2.6970419521464213,
2.255956756367572
],
[
... | [
true,
true,
true
] | Ga2K6O22Te4 | GaK3O11Te2 | A11B3C2D | [
"Ga",
"K",
"O",
"Te"
] | [
0.058823529411764705,
0.17647058823529413,
0.6470588235294118,
0.11764705882352941
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31,
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52,
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52,
52,
8,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 34 | 4 | 0 | [
0,
0,
0
] | [
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1.266891106429364,
1.4626784909846762... | [
true,
true,
true
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0.4,
0.2,
0.4
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63,
29,
29,
32,
32
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[
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true
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true,
true
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[
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true,
true
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true
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[
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true,
true,
true
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[
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... | [
true,
true,
true
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38,
38,
38,
32,
32,
32,
32,
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32,
32,
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32
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[
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[
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true,
true
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8
] | 20 | 5 | 0 | [
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[
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2.898532216706939... | [
true,
true,
true
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14,
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78,
78
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[
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3.613481584978703
... | [
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true,
true
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0.4
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26,
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32
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[
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true,
true
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80,
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46,
46
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... | [
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... | [
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true
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true
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true
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[
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2.31587... | [
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true,
true
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[
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true,
true
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[
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true,
true
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[
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true,
true
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0.2
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End of preview. Expand in Data Studio
Cite this dataset
Chen, C., Ye, W., Zuo, Y., Zheng, C., and Ong, S. P. JARVIS MEGNet2. ColabFit, 2023. https://doi.org/10.60732/419ba77a
Cite this dataset
Chen, C., Ye, W., Zuo, Y., Zheng, C., and Ong, S. P. JARVIS MEGNet2. ColabFit, 2023. https://doi.org/10.60732/419ba77aThis 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_5ar73nonq6l1_0
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Dataset Name
JARVIS MEGNet2
Description
The JARVIS-MEGNet2 dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This subset contains 133K materials with formation energy from the Materials Project, as used in the training of the MEGNet ML model. JARVIS is a set of tools and datasets built to meet current materials design challenges.
Dataset authors
Chi Chen, Weike Ye, Yunxing Zuo, Chen Zheng, Shyue Ping Ong
Publication
https://doi.org/10.1021/acs.chemmater.9b01294
Original data link
https://ndownloader.figshare.com/files/28332741
License
unknown
Number of unique molecular configurations
133407
Number of atoms
3880004
Elements included
Ac, Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl, Co, Cr, Cs, Cu, Dy, Er, Eu, F, Fe, Ga, Gd, Ge, H, He, Hf, Hg, Ho, I, In, Ir, K, Kr, La, Li, Lu, Mg, Mn, Mo, N, Na, Nb, Nd, Ne, Ni, Np, O, Os, P, Pa, Pb, Pd, Pm, Pr, Pt, Pu, Rb, Re, Rh, Ru, S, Sb, Sc, Se, Si, Sm, Sn, Sr, Ta, Tb, Tc, Te, Th, Ti, Tl, Tm, U, V, W, Xe, Y, Yb, Zn, Zr
Properties included
formation 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:
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Size of downloaded dataset files:
121 MB
Size of the auto-converted Parquet files:
121 MB
Number of rows:
133,408