JARVIS -- ColabFit
Collection
Datasets from JARVIS in ColabFit format • 33 items • Updated
Datasets:
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_1000037446704135282910995 | 10000374467041352829109954303961935572594874195685409968302368074453410879112625199406985446499324773615242031971792596433165313666801027911776989985172520 | 2025-04-16T16:07:25 | DS_1s8172fnm2ct_0 | 1 | VASP | DFT | null | [] | [] | null | null | null | -42.472283 | null | null | null | null | null | CO_7258417493336951553823786 | 7258417493336951553823786271227544432849633391561017381406882740994141986773155430103570716534819717481674343254256324197656557762781421641907468741436600 | 5081652990614885270892843988365436204884818522993831996394590655543355125133485718770587610478933967288799466414581745965267323332224350276527735903794291 | [
[
8.74638358,
0,
0
],
[
0,
4.39317293,
0
],
[
0,
0,
4.39317293
]
] | [
[
4.37319179,
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[
4.37319179,
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[
2.257846209702411,
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[
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[
2.257846209702411,
2.196586465,
0
],
[
6.488537370297589,
2.196586465,
0
],
... | [
true,
true,
true
] | CdMg6MnO8 | CdMg6MnO8 | A8B6CD | [
"Cd",
"Mg",
"Mn",
"O"
] | [
0.0625,
0.375,
0.0625,
0.5
] | [
12,
12,
12,
12,
12,
12,
25,
48,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | 4 | 0 | [
0,
0,
0
] | [
"CFID_mp_desc_data_84k_6071",
"matbench_mp_gap_21278",
"matbench_mp_e_form_110786"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0803/MD_8110109612617295500240803.json | null | {"materials-project-version": "2019.7.30", "volume": 168.8049266460465, "hash": "811010961261729550024080329984463160434244495114045041546551766555595433615197668500287404526502904025257208362486869534569450375722547984346197206902386", "id": "MD_8110109612617295500240803"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000074101551313670531124 | 10000741015513136705311243697492998795836697834975279948086544811579292807815942713213084723295949762212685361477485571726357411551240543735342748348225984 | 2025-04-16T15:45:50 | DS_1s8172fnm2ct_0 | 1 | VASP | DFT | null | [] | [] | null | null | null | -3.473021 | null | null | null | null | null | CO_2137838690242777038978985 | 2137838690242777038978985446786148774288860893840957775232726180727976393791290345029969146069696192105931602661408601121644347561758956095527513999145463 | 3428686828174593011850734162249220621491345047261410813871134302935511715181668824888008315486625824801929207363310905645859881380133005590898233090890250 | [
[
0,
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[
3.39027219,
0,
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[
3.39027219,
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]
] | [
[
5.085408285,
5.085408285,
5.085408285
],
[
1.69512931445562,
1.69512931445562,
1.69512931445562
],
[
0,
0,
0
],
[
3.39027219,
3.39027219,
3.39027219
]
] | [
true,
true,
true
] | Pd2SbTm | Pd2SbTm | A2BC | [
"Pd",
"Sb",
"Tm"
] | [
0.5,
0.25,
0.25
] | [
69,
51,
46,
46
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"CFID_mp_desc_data_84k_73289",
"megnet_58647",
"matbench_mp_gap_86118",
"matbench_mp_e_form_53830"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3332/MD_5163279290284806690413332.json | null | {"materials-project-version": "2019.7.30", "volume": 77.93520771517198, "hash": "5163279290284806690413332929039636652404261137299307745536788769411348382862587670679053955080058021567750007497817528536060081433471870140598717300326813", "id": "MD_5163279290284806690413332"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000031383826802881944832 | 10000313838268028819448321187764174463080715402134438182993222681899493398241748363476239209300622517241103684290124851647740162343447655624195992589326939 | 2025-04-16T18:27:12 | DS_1s8172fnm2ct_0 | 1 | VASP | DFT | null | [] | [] | null | null | null | -12.462917 | null | null | null | null | null | CO_1314440148633074985499064 | 13144401486330749854990648074263660513689188020980529425928048094589920080294214882524158985798424175093890812760942344815492289871634795861169977864368294 | 4756553368959000145372070285503989549530911258655117178391130600089342269510549816097018115437284086619816233162267031186475253951079471972444784707851977 | [
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[
0,
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0
],
[
0,
0,
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]
] | [
[
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],
[
0.9101215925,
4.958865740292344,
4.722830113757326
],
[
2.7303647775,
4.7212216597076555,
0.9556151737573269
],
[
2.7303647775,
1.494525859707656,
2.811599766242673
],
[
2.7303647775,
2.... | [
true,
true,
true
] | Mn4P4Zr4 | MnPZr | ABC | [
"Mn",
"P",
"Zr"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
15,
15,
15,
15,
25,
25,
25,
25,
40,
40,
40,
40
] | 12 | 3 | 0 | [
0,
0,
0
] | [
"CFID_mp_desc_data_84k_21976",
"megnet_8860",
"matbench_mp_gap_101293",
"matbench_mp_e_form_57449"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8548/MD_5551388080723177023748548.json | null | {"materials-project-version": "2019.7.30", "volume": 177.01000904095687, "hash": "5551388080723177023748548287303063435415825247166926948481026502491003140426713423303464914881359905946618632067806221515996333851360374449612761359837418", "id": "MD_5551388080723177023748548"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000089108937405768460806 | 10000891089374057684608064385034928078627870250267460740049300743762303918807421093643948079549377674083501484937395969795351376200400100653778770137740520 | 2025-04-16T18:16:02 | DS_1s8172fnm2ct_0 | 1 | VASP | DFT | null | [] | [] | null | null | null | -83.315651 | null | null | null | null | null | CO_1211842561868634473781788 | 1211842561868634473781788598836242283064699117524545949270073697527836467091614207583571311292536757647304948441276003127150844302092765746640275290917028 | 5744395174709483246196729247535715682896493225955469917314695583891318191100770943328435437884168571668328990908772955331863707960307671615354678077031141 | [
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[
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],
[
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]
] | [
[
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[
6.337620296986159,
0.7956119873236115,
0.9429229434415224
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[
1.3064888083404653,
7.3856143456558225,
4.1103060636926685
],
[
1.4079543833404653,
1.8786359856558228,
3.478294616307331
],
... | [
true,
true,
true
] | Fe4Li8O16Si4 | FeLi2O4Si | A4B2CD | [
"Fe",
"Li",
"O",
"Si"
] | [
0.125,
0.25,
0.5,
0.125
] | [
3,
3,
3,
3,
3,
3,
3,
3,
26,
26,
26,
26,
14,
14,
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14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 32 | 4 | 0 | [
0,
0,
0
] | [
"CFID_mp_desc_data_84k_57373",
"megnet_43048"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9698/MD_5796377698419746470519698.json | null | {"desc": [2568.4425, 2003.2181, 4.61, -14.335225, 0.0, 17.95176275, 2.75, 275.693396, 28.28569938697827, -994.6225000000001, 13.4024875, 2.0650475, 41.586749999999995, 0.0, -71.756645, 525.2305556975612, 2.91225, 2015.4325000000001, 0.0, 56.475, 116.95, 58.650000000000006, 0.0, -0.35, 0.0, 56.425000000000004, 58.650000... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000247572349921975245675 | 10002475723499219752456753719649309913553490719583819219942584860673942288037355424639787379623991285264106224783148696377622576492391680485700740034234330 | 2025-04-16T15:45:08 | DS_1s8172fnm2ct_0 | 1 | VASP | DFT | null | [] | [] | null | null | null | -6.554259 | null | null | null | null | null | CO_6825802986948257790203380 | 6825802986948257790203380877333951626897947168255470564574954863846771437435491879233907055920095848381386036050612417076473099076536648146299369892743810 | 9805459151865798957915273551006413355669274640788251757242135197412176494620349608761974804865011853909073686155793747545893831481445232309711797272039550 | [
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[
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[
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] | [
[
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],
[
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[
-5.094860535376109,
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],
[
... | [
true,
true,
true
] | Pd8Sn4 | Pd2Sn | A2B | [
"Pd",
"Sn"
] | [
0.6666666666666666,
0.3333333333333333
] | [
50,
50,
50,
50,
46,
46,
46,
46,
46,
46,
46,
46
] | 12 | 2 | 0 | [
0,
0,
0
] | [
"CFID_mp_desc_data_84k_20520",
"megnet_7410"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0582/MD_6875484311366986690620582.json | null | {"bulk-modulus": 133.39352510558072, "desc": [4349.575, 3055.61945, 5.9045000000000005, -100.13999999999999, 0.0, 104.72459, 5.0, 1422.37055, 0.12064676616915422, -1158.065, 8.478499999999999, 1.6422400000000001, 35.66, 0.0, -61.0, 16.46404539800995, 2.885, 3067.925, 0.0, 93.69999999999999, 131.3, 93.69999999999999, 0.... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000267911290532699329263 | 10002679112905326993292631901374137287071326038384245141013847413500273259461725852743125173180763803561294534202949049781759491983292432925132275711053457 | 2025-04-16T21:56:50 | DS_1s8172fnm2ct_0 | 1 | VASP | DFT | null | [] | [] | null | null | null | -92.117909 | null | null | null | null | null | CO_2560788519949340228342853 | 2560788519949340228342853748144529506606644005403613491442133950265759769572417764591765241038068115303910105264166120908350656635479569540783284731657732 | 10401892543142556430708622570225768684077973208653521036892686454600264607027602906067818435075991713477044179640905865950424334804280561596885544168105766 | [
[
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[
0,
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],
[
0,
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10.03259804
]
] | [
[
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[
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[
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],
[
2.1108633450000003,
5.15185284550975,
4.3106520231654235
],
[
0.703621115... | [
true,
true,
true
] | Al8Mg4O16 | Al2MgO4 | A4B2C | [
"Al",
"Mg",
"O"
] | [
0.2857142857142857,
0.14285714285714285,
0.5714285714285714
] | [
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8,
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8,
8,
8,
12,
12,
12,
12,
13,
13,
13,
13,
13,
13,
13,
13
] | 28 | 3 | 0 | [
0,
0,
0
] | [
"CFID_mp_desc_data_84k_43516",
"megnet_29926",
"matbench_mp_gap_8850",
"matbench_mp_e_form_127421"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0995/MD_8609941427448137659700995.json | null | {"materials-project-version": "2019.7.30", "volume": 247.32164932045134, "hash": "8609941427448137659700995062866506863845637235642092472024896600140460923048113761001746312123798100195616735607822825809714170779108928038252426186055970", "id": "MD_8609941427448137659700995"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000287737436397478464490 | 10002877374363974784644906606364646798837379695880683627855919922800789666296254690950568856196029201452095110943637649836432880663403705262803192101324739 | 2025-04-16T16:03:20 | DS_1s8172fnm2ct_0 | 1 | VASP | DFT | null | [] | [] | null | null | null | -13.389947 | null | null | null | null | null | CO_3876760644451642647424904 | 3876760644451642647424904057501979173534628169748601622747250189690124589997261493233113890508416707056033542824846757590292230260047600451841830724426498 | 1458901044213697325934530775866332813277735388580924640556946530195749253352300944802193722523463815659256265431413251776404338123915245084762620575369404 | [
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] | [
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],
[
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]
] | [
true,
true,
true
] | Bi2F2O2 | BiFO | ABC | [
"Bi",
"F",
"O"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
83,
83,
8,
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] | 6 | 3 | 0 | [
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] | [
"CFID_mp_desc_data_84k_54307",
"id_prop_7457",
"megnet_39983",
"matbench_mp_gap_57043",
"matbench_mp_e_form_93378"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8043/MD_1219914241242217492518043.json | null | {"materials-project-version": "2019.7.30", "volume": 93.5650292720153, "hash": "12199142412422174925180437004280889587509705549188783990780501594733156616116948966632702693791070543148624044876566792674971965093965942381879050773924086", "id": "MD_1219914241242217492518043"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000247998709358884771108 | 10002479987093588847711084886828263171493188681808886142902146899273630853859136778730967622640211557114880215436480059664206497107463282432705929082863808 | 2025-04-16T18:55:55 | DS_1s8172fnm2ct_0 | 1 | VASP | DFT | null | [] | [] | null | null | null | -83.911329 | null | null | null | null | null | CO_3666544763363889840290988 | 3666544763363889840290988155470945416929117167538263293955442141578899612128273686995779823800450637843507510020810009703978549298280122468055514931570092 | 8142336048686297428615356652636792209792018399042471116674737272242636781343742220644663554767024597494993902308411523683966052305630985507983372062445818 | [
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[
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0
],
[
0,
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] | [
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],
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],
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],
[
2.9793347474757303,
1.5891242664860206,
0.027763529458464
],
[
... | [
true,
true,
true
] | F12Li8O4V4 | F3Li2OV | A3B2CD | [
"F",
"Li",
"O",
"V"
] | [
0.42857142857142855,
0.2857142857142857,
0.14285714285714285,
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] | [
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End of preview. Expand in Data Studio
Cite this dataset
Jain, A., Ong, S. P., Hautier, G., Chen, W., Richards, W. D., Dacek, S., Cholia, S., Gunter, D., Skinner, D., Ceder, G., and Persson, K. A. JARVIS Materials Project 84K. ColabFit, 2023. https://doi.org/10.60732/46681ef7
Cite this dataset
Jain, A., Ong, S. P., Hautier, G., Chen, W., Richards, W. D., Dacek, S., Cholia, S., Gunter, D., Skinner, D., Ceder, G., and Persson, K. A. JARVIS Materials Project 84K. ColabFit, 2023. https://doi.org/10.60732/46681ef7This 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_1s8172fnm2ct_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
JARVIS Materials Project 84K
Description
The JARVIS_Materials_Project_84K dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This subset contains 84,000 configurations of 3D materials from the Materials Project database. JARVIS is a set of tools and datasets built to meet current materials design challenges.
Dataset authors
Anubhav Jain, Shyue Ping Ong, Geoffroy Hautier, Wei Chen, William Davidson Richards, Stephen Dacek, Shreyas Cholia, Dan Gunter, David Skinner, Gerbrand Ceder, Kristin A. Persson
Publication
https://doi.org/10.1063/1.4812323
Original data link
https://ndownloader.figshare.com/files/24979850
License
CC-BY-4.0
Number of unique molecular configurations
83416
Number of atoms
2339728
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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