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_1000877032986361768798945 | 10008770329863617687989452764962685006282641713353737495129042358531971980504873982028183684409567814157038570265461459176472815551564360377319305176900663 | 2025-04-16T21:12:08 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -1.62056 | [] | [] | null | 0 | unknown | 3.97488 | null | null | null | null | null | CO_1010949212809479857788823 | 10109492128094798577888233386214776462387487937624378642054969273194959672346686307921366010441344984624801358433044134538210136225311924030194361455252155 | 5147945416967598624711315908771353337630662674139517696330856512216645233123284163141603924057313109051330819466592991508020660078802220198621747293822041 | [
[
4.8454546155448694,
0,
3e-16
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[
1.1e-15,
7.12021382142872,
4e-16
],
[
0,
0,
10.768031090872777
]
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[
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[
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],
[
2.7657580600400333,
1.7800525,
10.26668808942114
],
[
2.0796919399... | [
true,
true,
true
] | Cl4Hg4O16 | ClHgO4 | A4BC | [
"Cl",
"Hg",
"O"
] | [
0.16666666666666666,
0.16666666666666666,
0.6666666666666666
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 3 | 0 | [
0,
0,
0
] | [
"jdft_3d-12-12-2022_68127"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2781/MD_5587525159338735344162781.json | null | {"crys": "orthorhombic", "density": 5.364, "dimensionality": "2D-bulk", "ehull": 0.3404, "formula": "HgClO4", "jid": "JVASP-137246", "kpoint_length_unit": 25, "magmom_oszicar": 2.632, "magmom_outcar": 2.24, "nat": 24, "reference": "mp-1191480", "search": "-Cl-Hg-O", "spg": "57", "spg_number": "57", "spg_symbol": "Pbcm"... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000846128426027150436628 | 1000846128426027150436628877534634044338761749878778738534008343757452750702622108452619626718731306091314425801529229562682117785243612462564325193725446 | 2025-04-16T15:43:44 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -2.90995 | [] | [] | null | 0 | unknown | -1.87355 | null | null | null | null | null | CO_4674820495482127610430053 | 4674820495482127610430053303951155071601366192876558391338485961998864119836130667475507621610493017461932353901010260701163791701424920960800423733661646 | 13162147286442268392626676934122441939908354416943974006554126027734472587862626608680519871883839088463107610511797065956743523253471283039275464115452220 | [
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[
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[
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[
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],
[
0,
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],
[
2.10393,
0,
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] | [
true,
true,
true
] | Ga2HoRu2 | Ga2HoRu2 | A2B2C | [
"Ga",
"Ho",
"Ru"
] | [
0.4,
0.2,
0.4
] | [
67,
31,
31,
44,
44
] | 5 | 3 | 0 | [
0,
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] | [
"jdft_3d-12-12-2022_73009"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3717/MD_7039124229718814578033717.json | null | {"crys": "tetragonal", "density": 9.452, "dimensionality": "3D-bulk", "ehull": 0.0854, "elastic_tensor": [[20.4, 154.0, 146.7, 0.0, -0.0, -0.0], [154.0, 49.9, 153.3, 0.0, 0.0, 0.0], [146.7, 153.3, 87.3, 0.0, 0.0, 0.0], [0.0, 0.0, 0.0, 20.1, 0.0, 0.0], [-0.0, 0.0, 0.0, 0.0, -22.0, -0.0], [-0.0, 0.0, 0.0, 0.0, -0.0, -37.... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000879298442061708103747 | 10008792984420617081037474200039529185954601998509120036224952572352363038757548432132602748724136577522848083702420374116404859131376263463615806318024403 | 2025-04-16T15:44:05 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -2.51515 | [] | [] | null | 0 | unknown | -4.94616 | null | null | null | null | null | CO_1020156686077664565904360 | 1020156686077664565904360579842401385231090962217250787290618471776535473051742663808600232402024449800147704934356946573943581313033389910038004609058450 | 7118934366858123754870118531538692141446523400023292042368024528179317954838511013870876982458500895665264452514208234517046339862470018490329230226062450 | [
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],
[
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0
... | [
true,
true,
true
] | GaO4Zn | GaO4Zn | A4BC | [
"Ga",
"O",
"Zn"
] | [
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
] | [
30,
31,
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] | 6 | 3 | 0 | [
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"jdft_3d-12-12-2022_62564"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2901/MD_4345558470358430721452901.json | null | {"bulk_modulus_kv": 124.98, "crys": "orthorhombic", "density": 5.146, "dimensionality": "3D-bulk", "ehull": 0.5756, "elastic_tensor": [[179.0, 49.4, 138.3, -13.3, 0.0, 0.0], [49.4, 243.9, 171.0, -2.0, -0.0, 0.0], [138.3, 171.0, -15.5, -17.3, 0.0, -0.0], [-13.3, -2.0, -17.3, -49.5, -0.0, 0.0], [0.0, -0.0, 0.0, -0.0, -27... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000892019103083562735378 | 10008920191030835627353787533727095680129709846065060952592487250832279326572761582056903101807030689097705274830058140077141661895031623790878229971708246 | 2025-04-17T18:16:17 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -2.76009 | [] | [] | null | 0 | unknown | -4.089 | null | null | null | null | null | CO_7914277923326742712565793 | 791427792332674271256579367807546125050371986984025025515026714296910096574682075932127098323358583067165456339525255326404852030192604184315656746502162 | 11310672340862619655119446765994724762723636989244320244546001091767677214516419230302996206938894683073609333815219484421094264367802817525257999791372041 | [
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[
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1... | [
true,
true,
true
] | Cr2Ge6Nd2 | CrGe3Nd | A3BC | [
"Cr",
"Ge",
"Nd"
] | [
0.2,
0.6,
0.2
] | [
60,
60,
24,
24,
32,
32,
32,
32,
32,
32
] | 10 | 3 | 0 | [
0,
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] | [
"jdft_3d-12-12-2022_74731"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9834/MD_1159554147100018481299834.json | null | {"bulk_modulus_kv": 95.49, "crys": "hexagonal", "density": 7.307, "dimensionality": "3D-bulk", "ehull": 0.0354, "elastic_tensor": [[191.3, 66.2, 46.4, 0.0, 0.0, 0.0], [66.2, 191.3, 46.4, -0.0, -0.0, -0.0], [46.4, 46.4, 158.8, 0.0, -0.0, 0.0], [0.0, -0.0, 0.0, 62.6, 0.0, -0.0], [0.0, -0.0, -0.0, 0.0, 57.6, -0.0], [0.0, ... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000888934847547219684193 | 10008889348475472196841934373523446048919552502456565492966188060132360818490069290386754158899231129574859378580594018329266125913136203934640849780906809 | 2025-04-16T21:43:25 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -5.36582 | [] | [] | null | 0 | unknown | 6.20676 | null | null | null | null | null | CO_1297476866048149612503446 | 12974768660481496125034469653740997135369558660887413756086271351985596854965784825465919277865053301045305657014234637653120776388717791333862811918472508 | 3353528423928311179991511354129606509267026866857256765552452470971015756033865907176509511601459323242637574025998904329324823567497310393331387298780846 | [
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[
... | [
true,
true,
true
] | BeOs4Si | BeOs4Si | A4BC | [
"Be",
"Os",
"Si"
] | [
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
] | [
4,
14,
76,
76,
76,
76
] | 6 | 3 | 0 | [
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] | [
"cfid_3d-8-18-2021_11502",
"jdft_3d-8-18-2021_11502",
"jdft_3d-12-12-2022_11503"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2026/MD_5949485786755830718822026.json | null | {"crys": "cubic", "density": 13.841, "dimensionality": "intercalated ion", "ehull": 1.1873, "elastic_tensor": [[118.1, 265.9, 265.9, -0.0, -0.0, -0.0], [265.9, 118.1, 265.9, 0.0, -0.0, 0.0], [265.9, 265.9, 118.1, -0.0, 0.0, 0.0], [-0.0, 0.0, 0.0, -3.1, -0.0, -0.0], [0.0, -0.0, 0.0, -0.0, -3.1, 0.0], [-0.0, 0.0, 0.0, -0... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000986770137573162782956 | 10009867701375731627829568900965133137772724687586619679138177359051835042158456355367001473489378675204123870764962363480129632879149448230674760394238493 | 2025-04-16T21:29:37 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -0.37981 | [] | [] | null | 0.387 | unknown | -3.26224 | null | null | null | null | null | CO_1249122471192512480242323 | 12491224711925124802423237766795372445451313775643929937347127113338226714227382874796656699936489242149721877999628907440768799214486616236625444615377636 | 9660303972923170174552212730774561056102340681249610535703141086843351281814425497823742328233420930933669315543958238033254628147436289393276256040558390 | [
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[
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5.2206207... | [
true,
true,
true
] | Au2Bi2Na4 | AuBiNa2 | A2BC | [
"Au",
"Bi",
"Na"
] | [
0.25,
0.25,
0.5
] | [
11,
11,
11,
11,
83,
83,
79,
79
] | 8 | 3 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_2803",
"jdft_3d-8-18-2021_2803",
"jdft_3d-12-12-2022_2804"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5105/MD_7907016454712699464155105.json | null | {"crys": "orthorhombic", "density": 6.982, "dimensionality": "intercalated ion", "ehull": 0.0, "epsx": 11.0694, "epsy": 29.6229, "epsz": 35.7304, "formula": "Na2BiAu", "jid": "JVASP-90551", "kpoint_length_unit": 75, "magmom_oszicar": 0.0, "magmom_outcar": 0.0, "nat": 8, "reference": "mp-1078709", "search": "-Au-Bi-Na",... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000995150016410552747798 | 10009951500164105527477982356039706651520786303428547106213698797131860339517893496589441076070512362497097463183513946292736178623837464320726834630424225 | 2025-04-16T18:47:30 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -4.26737 | [] | [] | null | 0 | unknown | -31.32756 | null | null | null | null | null | CO_1317295329742280915854635 | 13172953297422809158546359545455007758588485757917768543422028458067678196267083301456729885371094761592585874589628310034828789949825550661232712212553487 | 11919444649164178600479495816137557522807198616053173074352292281592859724625975271029755862229451792466540294216209973568201293816647943586931446831992097 | [
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... | [
true,
true,
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] | F6Fe6O6 | FFeO | ABC | [
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"O"
] | [
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] | 18 | 3 | 0 | [
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] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9508/MD_7885490399672225953439508.json | null | {"crys": "monoclinic", "density": 4.86, "dimensionality": "3D-bulk", "ehull": 0.1005, "formula": "FeOF", "jid": "JVASP-121757", "kpoint_length_unit": 30, "magmom_oszicar": 9.319, "magmom_outcar": 9.047999999999998, "nat": 18, "reference": "mp-759562", "search": "-F-Fe-O", "spg": "6", "spg_number": "6", "spg_symbol": "P... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
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End of preview. Expand in Data Studio
Cite this dataset
Choudhary, K., Garrity, K. F., Reid, A. C. E., DeCost, B., Biacchi, A. J., Walker, A. R. H., Trautt, Z., Hattrick-Simpers, J., Kusne, A. G., Centrone, A., Davydov, A., Jiang, J., Pachter, R., Cheon, G., Reed, E., Agrawal, A., Qian, X., Sharma, V., Zhuang, H., Kalinin, S. V., Sumpter, B. G., Pilania, G., Acar, P., Mandal, S., Haule, K., Vanderbilt, D., Rabe, K., and Tavazza, F. JARVIS DFT 3D 12 12 2022. ColabFit, 2023. https://doi.org/10.60732/e9e65ccd
Cite this dataset
Choudhary, K., Garrity, K. F., Reid, A. C. E., DeCost, B., Biacchi, A. J., Walker, A. R. H., Trautt, Z., Hattrick-Simpers, J., Kusne, A. G., Centrone, A., Davydov, A., Jiang, J., Pachter, R., Cheon, G., Reed, E., Agrawal, A., Qian, X., Sharma, V., Zhuang, H., Kalinin, S. V., Sumpter, B. G., Pilania, G., Acar, P., Mandal, S., Haule, K., Vanderbilt, D., Rabe, K., and Tavazza, F. JARVIS DFT 3D 12 12 2022. ColabFit, 2023. https://doi.org/10.60732/e9e65ccdThis 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_t02h9eraswtv_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
JARVIS DFT 3D 12 12 2022
Description
The DFT_3D_12_12_2022 dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This subset contains configurations of 3D materials. JARVIS is a set of tools and datasets built to meet current materials design challenges.
Dataset authors
Kamal Choudhary, Kevin F. Garrity, Andrew C. E. Reid, Brian DeCost, Adam J. Biacchi, Angela R. Hight Walker, Zachary Trautt, Jason Hattrick-Simpers, A. Gilad Kusne, Andrea Centrone, Albert Davydov, Jie Jiang, Ruth Pachter, Gowoon Cheon, Evan Reed, Ankit Agrawal, Xiaofeng Qian, Vinit Sharma, Houlong Zhuang, Sergei V. Kalinin, Bobby G. Sumpter, Ghanshyam Pilania, Pinar Acar, Subhasish Mandal, Kristjan Haule, David Vanderbilt, Karin Rabe, Francesca Tavazza
Publication
https://doi.org/10.1038/s41524-020-00440-1
Original data link
https://doi.org/10.6084/m9.figshare.6815699
License
unknown
Number of unique molecular configurations
66617
Number of atoms
683506
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
energy, formation energy, electronic band gap
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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