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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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true,
true,
true
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0.25,
0.25,
0.5
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3,
63,
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PO_1001657880350710053540173 | 10016578803507100535401733087594977655884497686908846985910085842705551370397972571561338388327559978437103782315940568454423834467303479939112611104400021 | 2025-04-16T15:43:17 | DS_u8strp7hm0cy_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | null | null | null | null | null | CO_7370572501456249796932845 | 7370572501456249796932845956386906844404486860680582246617399006887242658152353394550300165275081038823450097780572259073440106599402581995795780441036413 | 11310449495726238077201603945037723281245756225812342931595118552577334817263037718461236353190078284237352798512318588893284813243897669237420608591669474 | [
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[
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] | [
true,
true,
true
] | FeLaSn | FeLaSn | ABC | [
"Fe",
"La",
"Sn"
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0.3333333333333333,
0.3333333333333333,
0.3333333333333333
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26,
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PO_1001633385830007934763881 | 10016333858300079347638813302914246250636823665505646593493115675341551161534193913222561876636461055576622248060366678513761029294187737616316035739484585 | 2025-04-16T18:45:49 | DS_u8strp7hm0cy_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | null | null | null | null | null | CO_7102542884525224155168644 | 710254288452522415516864411821319681145031278289596032909970331017484678126162411053156561822331907834387525680738694507198876477946241938355289751868661 | 13099934635337086798127754308312837678561303446840705253900977386249424711957174012463498269893682025570038817435629868565670433045388945197834088352973115 | [
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true,
true,
true
] | BLuTl | BLuTl | ABC | [
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"Lu",
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81,
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PO_1001687217239873705975139 | 10016872172398737059751395403143739329064326574600278691685297517700031116386352650065509662894639410394382446927684372576867883103321745909106124763454781 | 2025-04-16T21:09:01 | DS_u8strp7hm0cy_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | -35.479559 | null | null | null | null | null | CO_6322945959475050846586916 | 6322945959475050846586916758180867023908103938401213911382794992935906883358612522793402456180554404323257062388280759227939838763238932200108138645503010 | 1530452741422358201738140551958212556248805918435869002832564082715843810946024424853441196161905347142279395622086421784040059376908401761464006788470402 | [
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[
3.634800... | [
true,
true,
true
] | C4H4Cu6O16 | C2Cu3H2O8 | A8B3C2D2 | [
"C",
"Cu",
"H",
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8,
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PO_1001687152450623999099933 | 10016871524506239990999335368997310691564776606746887904909236712035345649796474677651800120339667516881848453216756404474787192236799222755917978058643654 | 2025-04-16T21:38:17 | DS_u8strp7hm0cy_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | null | null | null | null | null | CO_7911638663736608657792283 | 7911638663736608657792283100972411958377835317451187785391268794904319761935591735356259478344157711882820323962392433661971944018334636737601456203716674 | 4341176070981902207231782302504909182909931021723226818646261428620186612580852322257862809410386184954228318381407482723899948246484638971851391634821337 | [
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... | [
true,
true,
true
] | Bi2Fe3Ge2 | Bi2Fe3Ge2 | A3B2C2 | [
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"Fe",
"Ge"
] | [
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PO_1001648151720100778887386 | 10016481517201007788873868265667303163272728325846722853163088710127965122489924976779293257691241792519628965240683296537896465742826971422953679254107615 | 2025-04-16T18:14:17 | DS_u8strp7hm0cy_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | 0.784504 | null | null | null | null | null | CO_5688354329984531934232852 | 5688354329984531934232852138263900842674049139793137514201833506895923239747033257389165510043670369698515918704250584676497908948752787111182122052417644 | 11476702260339588977912848900318106145384140599412672438102554798168601060193804840962165975027086375141427435351596885449084921170512201870321264703989480 | [
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[
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] | [
true,
true,
true
] | HgLaSr | HgLaSr | ABC | [
"Hg",
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"Sr"
] | [
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57,
80
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] | [
true,
true,
true
] | As2CdSm | As2CdSm | A2BC | [
"As",
"Cd",
"Sm"
] | [
0.5,
0.25,
0.25
] | [
62,
48,
33,
33
] | 4 | 3 | 0 | [
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] | [
true,
true,
true
] | PaTa2Ti | PaTa2Ti | A2BC | [
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"Ti"
] | [
0.25,
0.5,
0.25
] | [
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73,
73,
22
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End of preview. Expand in Data Studio
Cite this dataset
Kirklin, S., Saal, J. E., Meredig, B., Thompson, A., Doak, J. W., Aykol, M., Rühl, S., and Wolverton, C. JARVIS CFID OQMD. ColabFit, 2023. https://doi.org/10.60732/967596c1
Cite this dataset
Kirklin, S., Saal, J. E., Meredig, B., Thompson, A., Doak, J. W., Aykol, M., Rühl, S., and Wolverton, C. JARVIS CFID OQMD. ColabFit, 2023. https://doi.org/10.60732/967596c1This 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_u8strp7hm0cy_0
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https://materials.colabfit.org
Dataset Name
JARVIS CFID OQMD
Description
The JARVIS_CFID_OQMD dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains configurations from the Open Quantum Materials Database (OQMD), created to hold information about the electronic structure and stability of organic materials for the purpose of aiding in materials discovery. Calculations were performed at the DFT level of theory, using the PAW-PBE functional implemented by VASP. This dataset also includes classical force-field inspired descriptors (CFID) for each configuration. JARVIS is a set of tools and collected datasets built to meet current materials design challenges.
Dataset authors
Scott Kirklin, James E Saal, Bryce Meredig, Alex Thompson, Jeff W Doak, Muratahan Aykol, Stephan Rühl, Chris Wolverton
Publication
https://doi.org/10.1038/npjcompumats.2015.10
Original data link
https://ndownloader.figshare.com/files/24981170
License
unknown
Number of unique molecular configurations
459943
Number of atoms
2365987
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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